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 3p7v_1_E 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 0.000 176.106 176.117 -0.018 0.000 1.063 1 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 1 I CB 0.000 37.806 38.000 -0.323 0.000 1.214 2 T N 4.360 118.899 114.554 -0.026 0.000 2.780 2 T HA 0.735 5.085 4.350 -0.000 0.000 0.294 2 T C 0.144 174.841 174.700 -0.005 0.000 0.949 2 T CA 0.255 62.353 62.100 -0.002 0.000 1.074 2 T CB 1.143 70.010 68.868 -0.002 0.000 0.910 2 T HN 0.913 nan 8.240 nan 0.000 0.501 3 G N 2.262 111.075 108.800 0.022 0.000 2.348 3 G HA2 0.523 4.483 3.960 -0.000 0.000 0.296 3 G HA3 0.523 4.483 3.960 -0.000 0.000 0.296 3 G C -1.030 173.917 174.900 0.078 0.000 1.258 3 G CA -0.826 44.298 45.100 0.039 0.000 0.868 3 G HN 0.675 nan 8.290 nan 0.000 0.488 4 T N 0.243 114.876 114.554 0.132 0.000 2.902 4 T HA 0.637 4.987 4.350 -0.000 0.000 0.283 4 T C 0.182 174.970 174.700 0.146 0.000 1.009 4 T CA -0.413 61.766 62.100 0.131 0.000 1.051 4 T CB 1.568 70.523 68.868 0.145 0.000 0.999 4 T HN 0.548 nan 8.240 nan 0.000 0.474 5 S N 2.519 118.281 115.700 0.103 0.000 2.531 5 S HA 0.521 4.991 4.470 -0.000 0.000 0.279 5 S C 0.721 175.392 174.600 0.117 0.000 1.305 5 S CA -0.782 57.476 58.200 0.096 0.000 1.058 5 S CB 0.194 63.424 63.200 0.050 0.000 0.899 5 S HN 0.954 nan 8.310 nan 0.000 0.493 6 T N -1.005 113.639 114.554 0.150 0.000 2.838 6 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 6 T C -0.868 173.905 174.700 0.121 0.000 1.113 6 T CA -0.845 61.352 62.100 0.161 0.000 1.008 6 T CB 1.056 70.101 68.868 0.295 0.000 1.259 6 T HN 0.252 nan 8.240 nan 0.000 0.520 7 V N 1.020 120.986 119.914 0.087 0.000 2.407 7 V HA 0.747 4.867 4.120 -0.000 0.000 0.291 7 V C 0.793 176.910 176.094 0.038 0.000 1.018 7 V CA -0.448 61.886 62.300 0.056 0.000 0.842 7 V CB 1.098 32.943 31.823 0.036 0.000 0.996 7 V HN 1.294 nan 8.190 nan 0.000 0.426 8 G N 2.428 111.257 108.800 0.049 0.000 2.552 8 G HA2 0.689 4.649 3.960 -0.000 0.000 0.318 8 G HA3 0.689 4.649 3.960 -0.000 0.000 0.318 8 G C -1.176 173.737 174.900 0.021 0.000 1.240 8 G CA -0.685 44.458 45.100 0.070 0.000 1.002 8 G HN 0.711 nan 8.290 nan 0.000 0.493 9 V N -0.729 119.197 119.914 0.020 0.000 2.841 9 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 9 V C 0.160 176.037 176.094 -0.363 0.000 1.090 9 V CA 0.576 62.823 62.300 -0.088 0.000 0.930 9 V CB 1.743 33.582 31.823 0.027 0.000 1.014 9 V HN 1.538 nan 8.190 nan 0.000 0.425 10 G N 4.674 113.167 108.800 -0.512 0.000 2.619 10 G HA2 0.627 4.587 3.960 -0.000 0.000 0.305 10 G HA3 0.627 4.587 3.960 -0.000 0.000 0.305 10 G C -1.786 172.844 174.900 -0.451 0.000 1.330 10 G CA -0.925 43.681 45.100 -0.823 0.000 0.789 10 G HN 0.776 nan 8.290 nan 0.000 0.487 11 R N -0.611 119.729 120.500 -0.266 0.000 2.561 11 R HA 0.594 4.934 4.340 -0.000 0.000 0.297 11 R C 0.470 176.705 176.300 -0.110 0.000 0.969 11 R CA -0.280 55.793 56.100 -0.045 0.000 0.879 11 R CB 1.754 32.166 30.300 0.187 0.000 1.178 11 R HN 0.827 nan 8.270 nan 0.000 0.445 12 G N 0.807 109.522 108.800 -0.143 0.000 2.588 12 G HA2 0.156 4.116 3.960 -0.000 0.000 0.281 12 G HA3 0.156 4.116 3.960 -0.000 0.000 0.281 12 G C 0.975 175.840 174.900 -0.060 0.000 1.236 12 G CA -0.615 44.392 45.100 -0.154 0.000 0.969 12 G HN 0.410 nan 8.290 nan 0.000 0.504 13 V N 0.051 119.937 119.914 -0.046 0.000 2.324 13 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 13 V C 2.491 178.600 176.094 0.025 0.000 1.060 13 V CA 1.576 63.879 62.300 0.004 0.000 1.042 13 V CB -0.596 31.237 31.823 0.017 0.000 0.650 13 V HN 0.483 nan 8.190 nan 0.000 0.450 14 L N 0.038 121.276 121.223 0.024 0.000 2.627 14 L HA 0.331 4.671 4.340 -0.000 0.000 0.232 14 L C 1.615 178.496 176.870 0.019 0.000 1.150 14 L CA 0.745 55.601 54.840 0.026 0.000 0.917 14 L CB -0.466 41.611 42.059 0.030 0.000 1.104 14 L HN 0.570 nan 8.230 nan 0.000 0.445 15 G N 0.563 109.374 108.800 0.017 0.000 2.157 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 15 G C -0.093 174.818 174.900 0.018 0.000 0.979 15 G CA 0.169 45.286 45.100 0.028 0.000 0.650 15 G HN 0.535 nan 8.290 nan 0.000 0.529 16 D N 0.312 120.705 120.400 -0.011 0.000 2.308 16 D HA 0.399 5.039 4.640 -0.000 0.000 0.251 16 D C 0.293 176.560 176.300 -0.055 0.000 1.127 16 D CA -0.311 53.668 54.000 -0.035 0.000 0.876 16 D CB 1.127 41.892 40.800 -0.059 0.000 1.176 16 D HN 0.473 nan 8.370 nan 0.000 0.446 17 Q N 1.554 121.344 119.800 -0.018 0.000 2.267 17 Q HA 0.239 4.579 4.340 -0.000 0.000 0.255 17 Q C -0.574 175.367 176.000 -0.098 0.000 0.923 17 Q CA -0.616 55.192 55.803 0.009 0.000 0.925 17 Q CB 0.701 29.510 28.738 0.118 0.000 1.195 17 Q HN 0.541 nan 8.270 nan 0.000 0.417 18 K N 2.516 122.814 120.400 -0.170 0.000 2.508 18 K HA 0.428 4.748 4.320 -0.000 0.000 0.260 18 K C -1.175 175.340 176.600 -0.142 0.000 0.949 18 K CA -0.995 55.148 56.287 -0.240 0.000 0.834 18 K CB 1.033 33.154 32.500 -0.632 0.000 1.365 18 K HN 0.432 nan 8.250 nan 0.000 0.437 19 N N 2.026 120.705 118.700 -0.035 0.000 2.529 19 N HA 0.357 5.097 4.740 -0.000 0.000 0.278 19 N C -0.130 175.414 175.510 0.057 0.000 1.146 19 N CA -0.378 52.679 53.050 0.012 0.000 0.980 19 N CB 0.734 39.247 38.487 0.043 0.000 1.124 19 N HN 0.582 nan 8.380 nan 0.000 0.458 20 I N -1.420 119.148 120.570 -0.003 0.000 2.647 20 I HA 0.479 4.648 4.170 -0.000 0.000 0.295 20 I C -0.698 175.428 176.117 0.016 0.000 1.078 20 I CA -0.907 60.398 61.300 0.010 0.000 1.048 20 I CB 1.681 39.615 38.000 -0.110 0.000 1.239 20 I HN 0.220 nan 8.210 nan 0.000 0.421 21 N N 3.569 122.299 118.700 0.050 0.000 2.430 21 N HA 0.451 5.190 4.740 -0.000 0.000 0.265 21 N C -0.011 175.563 175.510 0.108 0.000 1.100 21 N CA 0.044 53.126 53.050 0.053 0.000 0.961 21 N CB 1.171 39.654 38.487 -0.008 0.000 1.075 21 N HN 0.817 nan 8.380 nan 0.000 0.478 22 T N -1.317 113.303 114.554 0.109 0.000 2.858 22 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 22 T C -0.330 174.490 174.700 0.199 0.000 1.052 22 T CA -0.782 61.412 62.100 0.156 0.000 1.009 22 T CB 1.727 70.746 68.868 0.251 0.000 1.241 22 T HN 0.162 nan 8.240 nan 0.000 0.542 23 T N 1.207 115.920 114.554 0.266 0.000 2.881 23 T HA 0.475 4.824 4.350 -0.000 0.000 0.290 23 T C -1.993 172.906 174.700 0.332 0.000 1.000 23 T CA -0.476 61.773 62.100 0.248 0.000 0.978 23 T CB 1.031 69.995 68.868 0.159 0.000 0.997 23 T HN 0.639 nan 8.240 nan 0.000 0.443 24 Y N 2.438 122.808 120.300 0.116 0.000 2.331 24 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 24 Y C -0.093 175.802 175.900 -0.009 0.000 0.976 24 Y CA -0.582 57.478 58.100 -0.066 0.000 1.137 24 Y CB 1.183 39.527 38.460 -0.194 0.000 1.172 24 Y HN 0.564 nan 8.280 nan 0.000 0.478 25 S N 4.859 120.167 115.700 -0.653 0.000 2.423 25 S HA 0.380 4.850 4.470 -0.000 0.000 0.213 25 S C 0.107 174.387 174.600 -0.533 0.000 1.131 25 S CA 0.313 58.169 58.200 -0.574 0.000 1.155 25 S CB -0.134 62.986 63.200 -0.134 0.000 1.202 25 S HN 1.029 nan 8.310 nan 0.000 0.441 26 T N 2.289 116.295 114.554 -0.913 0.000 12.892 26 T HA -0.266 4.084 4.350 -0.000 0.000 0.418 26 T C 0.023 174.367 174.700 -0.593 0.000 1.450 26 T CA 2.157 63.931 62.100 -0.544 0.000 2.382 26 T CB -1.592 67.131 68.868 -0.241 0.000 2.816 26 T HN 0.682 nan 8.240 nan 0.000 0.702 27 Y N -0.386 119.669 120.300 -0.409 0.000 2.602 27 Y HA 0.620 5.170 4.550 -0.000 0.000 0.330 27 Y C -0.097 175.500 175.900 -0.505 0.000 1.114 27 Y CA -1.233 56.624 58.100 -0.405 0.000 1.182 27 Y CB 0.862 38.983 38.460 -0.565 0.000 1.305 27 Y HN 0.217 nan 8.280 nan 0.000 0.502 28 Y N 0.682 121.021 120.300 0.064 0.000 2.341 28 Y HA 0.330 4.880 4.550 -0.000 0.000 0.340 28 Y C -1.013 174.887 175.900 -0.001 0.000 0.997 28 Y CA -0.687 57.506 58.100 0.154 0.000 1.149 28 Y CB 0.230 38.838 38.460 0.247 0.000 1.171 28 Y HN 0.360 nan 8.280 nan 0.000 0.494 29 Y N 2.533 123.032 120.300 0.333 0.000 2.361 29 Y HA 0.348 4.897 4.550 -0.001 0.000 0.332 29 Y C 0.089 176.063 175.900 0.124 0.000 1.101 29 Y CA -1.137 57.098 58.100 0.226 0.000 1.137 29 Y CB 1.057 39.587 38.460 0.116 0.000 1.207 29 Y HN 0.433 nan 8.280 nan 0.000 0.463 30 L N 3.972 125.290 121.223 0.159 0.000 2.382 30 L HA 0.143 4.483 4.340 -0.000 0.000 0.259 30 L C -0.198 176.569 176.870 -0.171 0.000 1.291 30 L CA 0.361 54.989 54.840 -0.353 0.000 1.176 30 L CB -0.462 41.193 42.059 -0.673 0.000 1.373 30 L HN 0.577 nan 8.230 nan 0.000 0.426 31 Q N 1.943 121.724 119.800 -0.032 0.000 2.295 31 Q HA 0.183 4.522 4.340 -0.000 0.000 0.259 31 Q C -1.420 174.523 176.000 -0.094 0.000 0.966 31 Q CA -0.705 55.009 55.803 -0.149 0.000 0.763 31 Q CB 2.112 30.761 28.738 -0.147 0.000 1.283 31 Q HN 0.297 nan 8.270 nan 0.000 0.445 32 D N 3.108 123.413 120.400 -0.159 0.000 2.412 32 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 32 D C -0.290 175.861 176.300 -0.249 0.000 1.093 32 D CA -0.206 53.700 54.000 -0.156 0.000 0.850 32 D CB 0.856 41.489 40.800 -0.278 0.000 1.046 32 D HN 0.677 nan 8.370 nan 0.000 0.507 33 N N 1.278 119.883 118.700 -0.158 0.000 2.398 33 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 33 N C 1.280 176.715 175.510 -0.125 0.000 1.122 33 N CA 0.423 53.392 53.050 -0.136 0.000 0.866 33 N CB 0.488 38.936 38.487 -0.064 0.000 0.970 33 N HN 0.460 nan 8.380 nan 0.000 0.462 34 T N -2.070 112.397 114.554 -0.146 0.000 3.100 34 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 34 T C 0.666 175.252 174.700 -0.190 0.000 1.118 34 T CA 0.003 62.027 62.100 -0.127 0.000 1.058 34 T CB 0.177 68.987 68.868 -0.098 0.000 0.953 34 T HN -0.021 nan 8.240 nan 0.000 0.515 35 R N 0.969 121.274 120.500 -0.324 0.000 2.388 35 R HA 0.564 4.903 4.340 -0.000 0.000 0.314 35 R C 1.054 177.030 176.300 -0.540 0.000 0.959 35 R CA -0.109 55.620 56.100 -0.618 0.000 0.851 35 R CB 1.376 31.060 30.300 -1.027 0.000 1.168 35 R HN 0.364 nan 8.270 nan 0.000 0.472 36 G N 2.628 111.262 108.800 -0.277 0.000 2.596 36 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.295 36 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.295 36 G C -0.031 174.836 174.900 -0.054 0.000 1.240 36 G CA 0.295 45.353 45.100 -0.070 0.000 0.985 36 G HN 0.646 nan 8.290 nan 0.000 0.555 37 D N 2.968 123.369 120.400 0.002 0.000 2.370 37 D HA 0.461 5.101 4.640 -0.000 0.000 0.230 37 D C 1.146 177.524 176.300 0.130 0.000 1.143 37 D CA 1.641 55.678 54.000 0.061 0.000 0.834 37 D CB -0.307 40.544 40.800 0.084 0.000 0.944 37 D HN 1.674 nan 8.370 nan 0.000 0.504 38 G N 0.525 109.313 108.800 -0.021 0.000 2.617 38 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 38 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 38 G C -0.914 173.883 174.900 -0.171 0.000 1.214 38 G CA -1.001 43.977 45.100 -0.203 0.000 0.796 38 G HN 0.142 nan 8.290 nan 0.000 0.654 39 I N 0.579 120.904 120.570 -0.407 0.000 2.436 39 I HA 0.623 4.793 4.170 -0.000 0.000 0.289 39 I C -0.690 175.269 176.117 -0.263 0.000 1.010 39 I CA -0.689 60.498 61.300 -0.189 0.000 1.098 39 I CB 1.607 39.440 38.000 -0.278 0.000 1.266 39 I HN 0.337 nan 8.210 nan 0.000 0.434 40 F N 3.095 123.153 119.950 0.180 0.000 2.518 40 F HA 0.506 5.033 4.527 -0.000 0.000 0.323 40 F C 0.087 175.996 175.800 0.182 0.000 1.129 40 F CA -0.627 57.456 58.000 0.137 0.000 0.920 40 F CB 2.296 41.361 39.000 0.109 0.000 1.160 40 F HN 0.208 nan 8.300 nan 0.000 0.440 41 T N 2.612 117.290 114.554 0.206 0.000 2.824 41 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 41 T C -1.334 173.449 174.700 0.139 0.000 0.993 41 T CA -0.708 61.532 62.100 0.233 0.000 0.967 41 T CB 0.927 69.871 68.868 0.126 0.000 0.960 41 T HN 0.279 nan 8.240 nan 0.000 0.441 42 Y N 0.615 121.109 120.300 0.322 0.000 2.524 42 Y HA 0.499 5.049 4.550 -0.000 0.000 0.344 42 Y C 0.007 176.149 175.900 0.404 0.000 1.012 42 Y CA -1.297 57.003 58.100 0.332 0.000 1.068 42 Y CB 1.397 39.982 38.460 0.209 0.000 1.249 42 Y HN 0.469 nan 8.280 nan 0.000 0.468 43 D N 0.904 121.602 120.400 0.497 0.000 2.317 43 D HA 0.412 5.052 4.640 -0.000 0.000 0.234 43 D C 0.270 176.711 176.300 0.236 0.000 1.112 43 D CA -0.072 54.138 54.000 0.350 0.000 0.840 43 D CB 1.739 42.527 40.800 -0.019 0.000 1.078 43 D HN 0.702 nan 8.370 nan 0.000 0.486 44 A N 3.901 126.867 122.820 0.244 0.000 2.208 44 A HA 0.020 4.339 4.320 -0.000 0.000 0.209 44 A C 1.000 178.640 177.584 0.094 0.000 1.161 44 A CA 0.289 52.430 52.037 0.173 0.000 0.782 44 A CB -0.314 18.829 19.000 0.239 0.000 0.816 44 A HN 0.771 nan 8.150 nan 0.000 0.477 45 K N -2.669 117.752 120.400 0.036 0.000 3.071 45 K HA -0.274 4.046 4.320 -0.000 0.000 0.265 45 K C -0.484 176.052 176.600 -0.108 0.000 1.060 45 K CA 0.672 56.880 56.287 -0.132 0.000 0.767 45 K CB -2.149 30.317 32.500 -0.057 0.000 1.241 45 K HN 0.592 nan 8.250 nan 0.000 0.486 46 Y N -3.311 117.079 120.300 0.150 0.000 4.798 46 Y HA -0.347 4.202 4.550 -0.001 0.000 0.237 46 Y C 0.772 176.655 175.900 -0.028 0.000 1.017 46 Y CA 1.120 59.265 58.100 0.074 0.000 2.010 46 Y CB -1.558 36.943 38.460 0.068 0.000 1.582 46 Y HN 0.257 nan 8.280 nan 0.000 0.621 47 R N -0.152 120.383 120.500 0.059 0.000 2.810 47 R HA 0.699 5.039 4.340 -0.000 0.000 0.245 47 R C 1.335 177.510 176.300 -0.208 0.000 1.168 47 R CA 0.222 56.293 56.100 -0.047 0.000 1.096 47 R CB 0.317 30.612 30.300 -0.007 0.000 1.259 47 R HN 0.201 nan 8.270 nan 0.000 0.518 48 T N -3.829 110.590 114.554 -0.225 0.000 3.132 48 T HA 0.065 4.415 4.350 -0.000 0.000 0.274 48 T C 0.388 175.115 174.700 0.045 0.000 1.011 48 T CA -0.450 61.486 62.100 -0.273 0.000 0.899 48 T CB -0.206 68.459 68.868 -0.339 0.000 1.089 48 T HN 0.586 nan 8.240 nan 0.000 0.543 49 T N 1.575 116.142 114.554 0.023 0.000 2.817 49 T HA 0.684 5.034 4.350 -0.000 0.000 0.293 49 T C -0.234 174.494 174.700 0.045 0.000 0.964 49 T CA -0.762 61.357 62.100 0.032 0.000 1.085 49 T CB 0.922 69.795 68.868 0.007 0.000 0.921 49 T HN 0.299 nan 8.240 nan 0.000 0.502 50 L N 4.463 125.694 121.223 0.013 0.000 2.354 50 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 50 L C -0.901 175.896 176.870 -0.123 0.000 1.005 50 L CA -2.240 52.571 54.840 -0.049 0.000 0.819 50 L CB 2.270 44.285 42.059 -0.073 0.000 1.311 50 L HN 0.546 nan 8.230 nan 0.000 0.423 51 P HA 0.139 nan 4.420 nan 0.000 0.236 51 P C 0.582 177.794 177.300 -0.147 0.000 1.177 51 P CA 0.722 63.610 63.100 -0.353 0.000 0.773 51 P CB 0.710 31.863 31.700 -0.911 0.000 0.878 52 G N 0.119 108.899 108.800 -0.034 0.000 2.545 52 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 52 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 52 G C -0.745 174.282 174.900 0.212 0.000 1.314 52 G CA -0.284 44.871 45.100 0.092 0.000 0.906 52 G HN 0.294 nan 8.290 nan 0.000 0.563 53 S N -0.077 115.767 115.700 0.240 0.000 2.508 53 S HA 0.560 5.030 4.470 -0.000 0.000 0.284 53 S C 0.287 175.077 174.600 0.316 0.000 1.192 53 S CA -0.420 57.923 58.200 0.238 0.000 1.070 53 S CB 1.649 64.893 63.200 0.072 0.000 1.004 53 S HN 1.220 nan 8.310 nan 0.000 0.493 54 L N 4.409 125.754 121.223 0.203 0.000 2.578 54 L HA 0.050 4.390 4.340 -0.000 0.000 0.279 54 L C 0.016 176.991 176.870 0.175 0.000 1.227 54 L CA 0.177 54.944 54.840 -0.121 0.000 0.900 54 L CB -0.039 41.941 42.059 -0.133 0.000 1.144 54 L HN 0.750 nan 8.230 nan 0.000 0.496 55 W N 6.991 128.300 121.300 0.015 0.000 2.397 55 W HA 0.396 5.056 4.660 0.000 0.000 0.327 55 W C -0.546 176.034 176.519 0.102 0.000 1.421 55 W CA -0.210 57.183 57.345 0.080 0.000 1.288 55 W CB 0.550 30.033 29.460 0.038 0.000 1.312 55 W HN 0.752 nan 8.180 nan 0.000 0.559 56 A N 5.224 127.987 122.820 -0.096 0.000 2.331 56 A HA 0.453 4.773 4.320 -0.000 0.000 0.320 56 A C -1.464 176.009 177.584 -0.185 0.000 1.138 56 A CA -0.579 51.247 52.037 -0.353 0.000 0.790 56 A CB 1.491 20.049 19.000 -0.737 0.000 1.206 56 A HN 0.609 nan 8.150 nan 0.000 0.470 57 D N 1.265 121.671 120.400 0.009 0.000 2.780 57 D HA 0.586 5.226 4.640 -0.000 0.000 0.242 57 D C 0.815 177.264 176.300 0.248 0.000 1.135 57 D CA 0.159 54.191 54.000 0.055 0.000 0.859 57 D CB 1.929 42.606 40.800 -0.204 0.000 1.530 57 D HN 0.488 nan 8.370 nan 0.000 0.493 58 A N 3.058 126.023 122.820 0.242 0.000 1.972 58 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 58 A C 1.242 178.973 177.584 0.246 0.000 1.169 58 A CA 1.846 54.038 52.037 0.258 0.000 0.635 58 A CB -0.189 18.905 19.000 0.155 0.000 0.810 58 A HN 0.714 nan 8.150 nan 0.000 0.446 59 D N -4.170 116.261 120.400 0.052 0.000 2.540 59 D HA 0.084 4.724 4.640 -0.000 0.000 0.229 59 D C 0.338 176.358 176.300 -0.467 0.000 1.250 59 D CA 0.115 54.057 54.000 -0.096 0.000 0.817 59 D CB -0.677 40.076 40.800 -0.078 0.000 1.060 59 D HN 0.125 nan 8.370 nan 0.000 0.508 60 N N 0.097 118.424 118.700 -0.621 0.000 2.753 60 N HA -0.203 4.536 4.740 -0.000 0.000 0.251 60 N C -1.119 174.164 175.510 -0.378 0.000 1.097 60 N CA 0.828 53.501 53.050 -0.628 0.000 0.786 60 N CB -1.072 36.752 38.487 -1.103 0.000 1.137 60 N HN 0.572 nan 8.380 nan 0.000 0.566 61 Q N -0.676 118.809 119.800 -0.524 0.000 2.333 61 Q HA 0.482 4.822 4.340 -0.000 0.000 0.267 61 Q C -0.772 174.907 176.000 -0.534 0.000 1.012 61 Q CA -0.450 55.165 55.803 -0.313 0.000 0.824 61 Q CB 0.874 29.607 28.738 -0.008 0.000 1.290 61 Q HN 0.221 nan 8.270 nan 0.000 0.449 62 F N 2.105 121.782 119.950 -0.454 0.000 2.523 62 F HA 0.325 4.852 4.527 -0.000 0.000 0.322 62 F C -0.233 175.324 175.800 -0.404 0.000 1.361 62 F CA -0.309 57.507 58.000 -0.308 0.000 1.151 62 F CB 0.368 39.183 39.000 -0.307 0.000 1.391 62 F HN 0.552 nan 8.300 nan 0.000 0.566 63 F N 0.491 120.513 119.950 0.121 0.000 2.678 63 F HA 0.446 4.973 4.527 -0.000 0.000 0.305 63 F C 1.463 177.321 175.800 0.096 0.000 1.090 63 F CA -0.530 57.520 58.000 0.085 0.000 1.272 63 F CB -0.185 38.841 39.000 0.044 0.000 1.060 63 F HN 0.187 nan 8.300 nan 0.000 0.576 64 A N 0.279 123.262 122.820 0.272 0.000 2.386 64 A HA 0.346 4.666 4.320 -0.000 0.000 0.248 64 A C 1.570 179.306 177.584 0.253 0.000 1.082 64 A CA 0.404 52.588 52.037 0.245 0.000 0.789 64 A CB 0.188 19.338 19.000 0.250 0.000 1.025 64 A HN 0.337 nan 8.150 nan 0.000 0.490 65 S N 0.788 116.628 115.700 0.233 0.000 2.399 65 S HA -0.250 4.220 4.470 -0.000 0.000 0.231 65 S C 1.673 176.454 174.600 0.303 0.000 1.022 65 S CA 1.728 60.063 58.200 0.224 0.000 0.983 65 S CB -0.792 62.522 63.200 0.191 0.000 0.803 65 S HN 0.814 nan 8.310 nan 0.000 0.480 66 Y N 3.034 123.480 120.300 0.243 0.000 2.256 66 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 66 Y C 1.566 177.781 175.900 0.524 0.000 1.155 66 Y CA 1.834 60.143 58.100 0.348 0.000 1.203 66 Y CB -0.468 38.129 38.460 0.228 0.000 0.980 66 Y HN 0.231 nan 8.280 nan 0.000 0.530 67 D N -0.393 120.276 120.400 0.448 0.000 2.183 67 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 67 D C 2.294 178.542 176.300 -0.087 0.000 0.969 67 D CA 1.095 55.255 54.000 0.268 0.000 0.842 67 D CB -0.537 40.450 40.800 0.312 0.000 0.957 67 D HN 0.448 nan 8.370 nan 0.000 0.484 68 A N 1.783 124.599 122.820 -0.007 0.000 1.892 68 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 68 A C -0.170 177.292 177.584 -0.204 0.000 1.188 68 A CA 1.487 53.471 52.037 -0.089 0.000 0.631 68 A CB -1.554 17.447 19.000 0.001 0.000 0.822 68 A HN 0.200 nan 8.150 nan 0.000 0.447 69 P HA -0.083 nan 4.420 nan 0.000 0.218 69 P C 1.608 178.651 177.300 -0.428 0.000 1.149 69 P CA 1.802 64.713 63.100 -0.316 0.000 0.817 69 P CB -0.076 31.387 31.700 -0.395 0.000 0.785 70 A N -0.712 121.750 122.820 -0.596 0.000 1.897 70 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 70 A C 2.313 179.528 177.584 -0.615 0.000 1.181 70 A CA 1.330 52.912 52.037 -0.758 0.000 0.620 70 A CB -1.616 16.387 19.000 -1.663 0.000 0.821 70 A HN -0.013 nan 8.150 nan 0.000 0.443 71 V N 0.841 120.404 119.914 -0.585 0.000 2.252 71 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 71 V C 2.257 178.127 176.094 -0.373 0.000 1.056 71 V CA 2.554 64.565 62.300 -0.481 0.000 1.022 71 V CB -0.776 30.802 31.823 -0.408 0.000 0.641 71 V HN 0.510 nan 8.190 nan 0.000 0.445 72 D N -0.085 120.088 120.400 -0.379 0.000 2.117 72 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 72 D C 2.211 178.326 176.300 -0.307 0.000 0.982 72 D CA 1.571 55.303 54.000 -0.446 0.000 0.828 72 D CB -0.399 40.237 40.800 -0.273 0.000 0.967 72 D HN 0.433 nan 8.370 nan 0.000 0.464 73 A N 0.162 122.816 122.820 -0.277 0.000 1.908 73 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 73 A C 2.063 179.634 177.584 -0.022 0.000 1.181 73 A CA 1.947 53.858 52.037 -0.210 0.000 0.627 73 A CB -0.830 18.010 19.000 -0.267 0.000 0.818 73 A HN 0.297 nan 8.150 nan 0.000 0.445 74 H N -2.650 116.313 119.070 -0.178 0.000 2.333 74 H HA -0.108 4.448 4.556 -0.000 0.000 0.302 74 H C 1.838 177.103 175.328 -0.105 0.000 1.075 74 H CA 2.074 58.036 56.048 -0.143 0.000 1.348 74 H CB -0.336 29.271 29.762 -0.260 0.000 1.393 74 H HN 0.569 nan 8.280 nan 0.000 0.509 75 Y N -0.515 119.640 120.300 -0.241 0.000 2.184 75 Y HA -0.233 4.316 4.550 -0.000 0.000 0.290 75 Y C 1.599 177.400 175.900 -0.165 0.000 1.129 75 Y CA 1.510 59.439 58.100 -0.285 0.000 1.144 75 Y CB -0.362 37.842 38.460 -0.426 0.000 0.995 75 Y HN 0.202 nan 8.280 nan 0.000 0.513 76 Y N -0.219 120.154 120.300 0.121 0.000 2.293 76 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 76 Y C 2.589 178.515 175.900 0.042 0.000 1.137 76 Y CA 0.466 58.611 58.100 0.076 0.000 1.202 76 Y CB -1.416 37.101 38.460 0.096 0.000 0.990 76 Y HN 0.246 nan 8.280 nan 0.000 0.537 77 A N 0.334 123.252 122.820 0.163 0.000 1.908 77 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 77 A C 2.673 180.309 177.584 0.087 0.000 1.181 77 A CA 1.955 54.076 52.037 0.140 0.000 0.627 77 A CB -1.429 17.636 19.000 0.108 0.000 0.818 77 A HN 0.456 nan 8.150 nan 0.000 0.445 78 G N -0.696 108.061 108.800 -0.071 0.000 2.418 78 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 78 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 78 G C 1.497 176.401 174.900 0.006 0.000 1.158 78 G CA 1.217 46.250 45.100 -0.111 0.000 0.771 78 G HN 0.337 nan 8.290 nan 0.000 0.545 79 V N 1.085 120.990 119.914 -0.015 0.000 2.343 79 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 79 V C 3.144 179.371 176.094 0.222 0.000 1.051 79 V CA 2.340 64.714 62.300 0.124 0.000 1.036 79 V CB -1.001 30.929 31.823 0.179 0.000 0.654 79 V HN 0.383 nan 8.190 nan 0.000 0.451 80 T N -0.812 113.873 114.554 0.218 0.000 2.746 80 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 80 T C 1.750 176.641 174.700 0.318 0.000 1.039 80 T CA 2.008 64.263 62.100 0.257 0.000 1.142 80 T CB -0.401 68.627 68.868 0.267 0.000 0.866 80 T HN 0.582 nan 8.240 nan 0.000 0.444 81 Y N 2.469 122.865 120.300 0.160 0.000 2.128 81 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 81 Y C 1.973 177.921 175.900 0.079 0.000 1.154 81 Y CA 1.599 59.768 58.100 0.116 0.000 1.149 81 Y CB -0.435 38.047 38.460 0.038 0.000 0.976 81 Y HN 0.122 nan 8.280 nan 0.000 0.505 82 D N -0.949 119.587 120.400 0.227 0.000 2.117 82 D HA -0.221 4.418 4.640 -0.000 0.000 0.198 82 D C 1.944 178.172 176.300 -0.120 0.000 0.982 82 D CA 1.633 55.705 54.000 0.120 0.000 0.828 82 D CB -0.924 40.015 40.800 0.232 0.000 0.967 82 D HN 0.521 nan 8.370 nan 0.000 0.464 83 Y N 0.566 120.658 120.300 -0.347 0.000 2.081 83 Y HA -0.348 4.202 4.550 -0.000 0.000 0.280 83 Y C 2.124 177.659 175.900 -0.609 0.000 1.163 83 Y CA 1.708 59.301 58.100 -0.844 0.000 1.135 83 Y CB -0.700 37.264 38.460 -0.826 0.000 0.970 83 Y HN -0.036 nan 8.280 nan 0.000 0.498 84 Y N 0.646 120.706 120.300 -0.400 0.000 2.224 84 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 84 Y C 2.695 178.287 175.900 -0.513 0.000 1.146 84 Y CA 2.049 59.873 58.100 -0.460 0.000 1.182 84 Y CB -0.485 37.819 38.460 -0.262 0.000 0.983 84 Y HN 0.151 nan 8.280 nan 0.000 0.524 85 K N 0.121 120.304 120.400 -0.361 0.000 2.001 85 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 85 K C 1.593 178.019 176.600 -0.290 0.000 1.048 85 K CA 1.691 57.778 56.287 -0.334 0.000 0.932 85 K CB -0.085 32.201 32.500 -0.358 0.000 0.715 85 K HN 0.222 nan 8.250 nan 0.000 0.437 86 N N 0.182 118.698 118.700 -0.306 0.000 2.300 86 N HA -0.081 4.658 4.740 -0.000 0.000 0.179 86 N C 1.715 177.008 175.510 -0.362 0.000 1.016 86 N CA 0.937 53.843 53.050 -0.241 0.000 0.876 86 N CB 0.160 38.581 38.487 -0.110 0.000 0.979 86 N HN 0.052 nan 8.380 nan 0.000 0.432 87 V N 0.097 119.613 119.914 -0.663 0.000 2.685 87 V HA -0.003 4.117 4.120 -0.000 0.000 0.244 87 V C 1.101 176.647 176.094 -0.913 0.000 1.054 87 V CA 1.030 62.807 62.300 -0.872 0.000 1.076 87 V CB -0.189 30.807 31.823 -1.380 0.000 0.725 87 V HN 0.317 nan 8.190 nan 0.000 0.467 88 H N -0.848 117.863 119.070 -0.598 0.000 2.893 88 H HA 0.277 4.833 4.556 -0.000 0.000 0.270 88 H C 0.859 175.954 175.328 -0.388 0.000 1.095 88 H CA -0.019 55.656 56.048 -0.622 0.000 1.186 88 H CB 0.063 29.131 29.762 -1.157 0.000 1.562 88 H HN 0.404 nan 8.280 nan 0.000 0.536 89 N N 1.587 120.151 118.700 -0.227 0.000 2.727 89 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 89 N C -0.230 175.212 175.510 -0.115 0.000 1.048 89 N CA 0.317 53.280 53.050 -0.145 0.000 0.714 89 N CB -0.769 37.665 38.487 -0.087 0.000 0.959 89 N HN 0.393 nan 8.380 nan 0.000 0.544 90 R N 0.660 121.072 120.500 -0.147 0.000 2.387 90 R HA 0.417 4.757 4.340 -0.000 0.000 0.314 90 R C -0.501 175.666 176.300 -0.221 0.000 0.958 90 R CA -0.687 55.343 56.100 -0.117 0.000 0.846 90 R CB 0.626 30.898 30.300 -0.046 0.000 1.147 90 R HN 0.212 nan 8.270 nan 0.000 0.447 91 L N 4.308 125.411 121.223 -0.201 0.000 2.270 91 L HA 0.247 4.587 4.340 -0.000 0.000 0.286 91 L C 0.417 177.152 176.870 -0.224 0.000 1.059 91 L CA -0.108 54.594 54.840 -0.231 0.000 0.839 91 L CB 0.985 42.987 42.059 -0.096 0.000 1.221 91 L HN 0.962 nan 8.230 nan 0.000 0.431 92 S N 1.902 117.423 115.700 -0.298 0.000 3.654 92 S HA -0.291 4.178 4.470 -0.000 0.000 0.640 92 S C 0.871 175.285 174.600 -0.310 0.000 2.223 92 S CA 1.106 59.203 58.200 -0.172 0.000 2.391 92 S CB -0.391 62.728 63.200 -0.136 0.000 0.328 92 S HN 0.716 nan 8.310 nan 0.000 1.790 93 Y N 0.859 121.005 120.300 -0.256 0.000 2.314 93 Y HA 0.147 4.697 4.550 -0.000 0.000 0.293 93 Y C 1.854 177.478 175.900 -0.460 0.000 1.129 93 Y CA 1.291 59.158 58.100 -0.389 0.000 1.201 93 Y CB -0.650 37.577 38.460 -0.389 0.000 0.999 93 Y HN 0.623 nan 8.280 nan 0.000 0.541 94 D N -0.411 119.498 120.400 -0.818 0.000 2.340 94 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 94 D C 1.881 177.945 176.300 -0.393 0.000 1.039 94 D CA 0.516 54.011 54.000 -0.841 0.000 0.866 94 D CB -0.254 39.847 40.800 -1.165 0.000 0.913 94 D HN 0.540 nan 8.370 nan 0.000 0.523 95 G N 1.015 109.627 108.800 -0.312 0.000 2.189 95 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.267 95 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.267 95 G C 0.634 175.439 174.900 -0.159 0.000 0.975 95 G CA 0.468 45.456 45.100 -0.187 0.000 0.644 95 G HN 0.548 nan 8.290 nan 0.000 0.537 96 N N 0.454 119.033 118.700 -0.202 0.000 2.433 96 N HA 0.217 4.957 4.740 -0.000 0.000 0.270 96 N C 0.552 175.986 175.510 -0.127 0.000 1.354 96 N CA 0.284 53.253 53.050 -0.134 0.000 0.889 96 N CB -0.631 37.791 38.487 -0.109 0.000 1.285 96 N HN 0.432 nan 8.380 nan 0.000 0.503 97 N N -0.533 118.091 118.700 -0.126 0.000 2.747 97 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 97 N C -0.601 174.851 175.510 -0.096 0.000 1.107 97 N CA 0.318 53.344 53.050 -0.040 0.000 0.707 97 N CB -0.761 37.740 38.487 0.023 0.000 1.054 97 N HN 0.417 nan 8.380 nan 0.000 0.555 98 A N 0.420 123.074 122.820 -0.277 0.000 2.561 98 A HA 0.439 4.758 4.320 -0.000 0.000 0.234 98 A C 1.045 178.579 177.584 -0.084 0.000 1.055 98 A CA 0.563 52.433 52.037 -0.278 0.000 0.756 98 A CB 0.249 18.848 19.000 -0.669 0.000 0.986 98 A HN 0.549 nan 8.150 nan 0.000 0.505 99 A N 2.264 125.143 122.820 0.097 0.000 2.546 99 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 99 A C 0.154 177.982 177.584 0.407 0.000 1.063 99 A CA 0.198 52.406 52.037 0.286 0.000 0.757 99 A CB -0.352 18.842 19.000 0.323 0.000 0.991 99 A HN 0.724 nan 8.150 nan 0.000 0.503 100 I N 3.370 124.202 120.570 0.437 0.000 2.312 100 I HA 0.293 4.462 4.170 -0.000 0.000 0.290 100 I C 0.416 176.827 176.117 0.491 0.000 1.008 100 I CA -0.030 61.570 61.300 0.499 0.000 1.226 100 I CB 0.909 39.148 38.000 0.399 0.000 1.371 100 I HN 0.669 nan 8.210 nan 0.000 0.468 101 R N 4.500 125.273 120.500 0.454 0.000 2.514 101 R HA 0.716 5.055 4.340 -0.000 0.000 0.301 101 R C -0.973 175.528 176.300 0.334 0.000 0.962 101 R CA -0.714 55.652 56.100 0.445 0.000 0.882 101 R CB 2.156 32.647 30.300 0.319 0.000 1.143 101 R HN 0.493 nan 8.270 nan 0.000 0.452 102 S N 0.661 116.602 115.700 0.402 0.000 2.547 102 S HA 0.428 4.898 4.470 -0.000 0.000 0.281 102 S C -0.929 173.884 174.600 0.355 0.000 1.118 102 S CA -0.817 57.580 58.200 0.329 0.000 0.947 102 S CB 2.179 65.635 63.200 0.426 0.000 1.053 102 S HN 0.490 nan 8.310 nan 0.000 0.482 103 S N 1.788 117.610 115.700 0.203 0.000 2.472 103 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 103 S C 0.055 174.810 174.600 0.259 0.000 1.099 103 S CA -0.786 57.554 58.200 0.235 0.000 1.077 103 S CB 1.406 64.668 63.200 0.102 0.000 1.031 103 S HN 0.711 nan 8.310 nan 0.000 0.487 104 V N -0.133 119.938 119.914 0.260 0.000 3.166 104 V HA 0.661 4.781 4.120 -0.000 0.000 0.317 104 V C 0.049 176.243 176.094 0.167 0.000 1.136 104 V CA -0.817 61.571 62.300 0.146 0.000 1.035 104 V CB 0.670 32.425 31.823 -0.112 0.000 1.110 104 V HN 0.989 nan 8.190 nan 0.000 0.450 105 H N -1.608 117.580 119.070 0.198 0.000 2.839 105 H HA -0.211 4.345 4.556 -0.000 0.000 0.298 105 H C -0.484 174.987 175.328 0.238 0.000 1.224 105 H CA 1.171 57.318 56.048 0.164 0.000 1.144 105 H CB -1.791 27.906 29.762 -0.108 0.000 1.372 105 H HN 0.928 nan 8.280 nan 0.000 0.408 106 Y N 1.387 121.814 120.300 0.212 0.000 2.436 106 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 106 Y C 1.144 177.129 175.900 0.142 0.000 1.049 106 Y CA 1.220 59.391 58.100 0.118 0.000 1.294 106 Y CB 0.553 39.021 38.460 0.014 0.000 1.179 106 Y HN 0.510 nan 8.280 nan 0.000 0.520 107 S N 3.656 119.154 115.700 -0.336 0.000 3.443 107 S HA -0.261 4.208 4.470 -0.000 0.000 0.635 107 S C -0.915 173.745 174.600 0.100 0.000 2.555 107 S CA 0.865 58.900 58.200 -0.274 0.000 2.778 107 S CB -0.673 62.185 63.200 -0.570 0.000 0.331 107 S HN 0.878 nan 8.310 nan 0.000 1.765 108 Q N 0.187 120.034 119.800 0.078 0.000 2.340 108 Q HA 0.530 4.870 4.340 -0.000 0.000 0.268 108 Q C 0.663 176.746 176.000 0.138 0.000 1.031 108 Q CA -0.154 55.700 55.803 0.085 0.000 0.804 108 Q CB 1.573 30.297 28.738 -0.022 0.000 1.286 108 Q HN 1.775 nan 8.270 nan 0.000 0.448 109 G N 1.798 110.689 108.800 0.152 0.000 2.321 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.287 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.287 109 G C -0.625 174.405 174.900 0.217 0.000 1.018 109 G CA 0.425 45.619 45.100 0.157 0.000 0.855 109 G HN 0.613 nan 8.290 nan 0.000 0.507 110 Y N 1.041 121.422 120.300 0.135 0.000 2.452 110 Y HA 0.437 4.987 4.550 -0.000 0.000 0.348 110 Y C 0.632 176.592 175.900 0.101 0.000 0.985 110 Y CA -1.309 56.879 58.100 0.147 0.000 1.214 110 Y CB 0.573 39.180 38.460 0.245 0.000 1.136 110 Y HN 0.121 nan 8.280 nan 0.000 0.523 111 N N 5.565 124.061 118.700 -0.340 0.000 2.802 111 N HA 0.052 4.792 4.740 -0.000 0.000 0.288 111 N C -0.919 174.128 175.510 -0.771 0.000 1.268 111 N CA 0.125 52.924 53.050 -0.418 0.000 1.035 111 N CB -0.499 37.917 38.487 -0.119 0.000 1.353 111 N HN 0.641 nan 8.380 nan 0.000 0.522 112 N N -0.339 117.936 118.700 -0.709 0.000 3.046 112 N HA 0.651 5.391 4.740 -0.000 0.000 0.243 112 N C -2.009 173.484 175.510 -0.028 0.000 1.452 112 N CA -0.555 52.208 53.050 -0.480 0.000 0.882 112 N CB 1.458 39.625 38.487 -0.533 0.000 1.425 112 N HN 0.044 nan 8.380 nan 0.000 0.517 113 A N 0.542 123.411 122.820 0.082 0.000 2.520 113 A HA 0.788 5.107 4.320 -0.000 0.000 0.298 113 A C -1.784 175.891 177.584 0.151 0.000 1.051 113 A CA -0.537 51.529 52.037 0.049 0.000 0.690 113 A CB 0.501 19.527 19.000 0.044 0.000 1.281 113 A HN 0.783 nan 8.150 nan 0.000 0.402 114 F N -1.042 118.826 119.950 -0.138 0.000 2.719 114 F HA 0.710 5.236 4.527 -0.001 0.000 0.309 114 F C -1.265 174.512 175.800 -0.039 0.000 1.138 114 F CA -1.364 56.611 58.000 -0.040 0.000 0.943 114 F CB 1.030 40.002 39.000 -0.048 0.000 1.304 114 F HN 0.782 nan 8.300 nan 0.000 0.445 115 W N 5.230 126.538 121.300 0.013 0.000 2.335 115 W HA 0.288 4.949 4.660 0.000 0.000 0.307 115 W C -0.399 176.141 176.519 0.035 0.000 1.117 115 W CA -0.543 56.756 57.345 -0.076 0.000 1.228 115 W CB 1.641 31.082 29.460 -0.032 0.000 1.240 115 W HN 0.854 nan 8.180 nan 0.000 0.468 116 N N 4.164 122.536 118.700 -0.545 0.000 2.276 116 N HA 0.118 4.857 4.740 -0.000 0.000 0.212 116 N C 1.084 176.303 175.510 -0.486 0.000 1.127 116 N CA 0.571 53.449 53.050 -0.286 0.000 0.834 116 N CB 0.256 38.657 38.487 -0.144 0.000 1.014 116 N HN 0.781 nan 8.380 nan 0.000 0.491 117 G N -0.966 107.295 108.800 -0.898 0.000 2.258 117 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.233 117 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.233 117 G C 0.790 175.363 174.900 -0.545 0.000 1.006 117 G CA 0.386 45.212 45.100 -0.458 0.000 0.620 117 G HN 0.460 nan 8.290 nan 0.000 0.511 118 S N -0.063 115.045 115.700 -0.986 0.000 2.653 118 S HA 0.431 4.901 4.470 -0.000 0.000 0.259 118 S C 0.228 174.264 174.600 -0.940 0.000 1.076 118 S CA 0.835 58.639 58.200 -0.660 0.000 1.051 118 S CB 1.046 64.042 63.200 -0.340 0.000 0.994 118 S HN 1.152 nan 8.310 nan 0.000 0.552 119 E N 0.050 119.423 120.200 -1.379 0.000 2.437 119 E HA 0.488 4.838 4.350 -0.000 0.000 0.280 119 E C -1.447 174.803 176.600 -0.582 0.000 1.044 119 E CA -1.047 54.914 56.400 -0.732 0.000 0.826 119 E CB 0.593 30.072 29.700 -0.367 0.000 1.358 119 E HN -0.164 nan 8.360 nan 0.000 0.459 120 M N 1.398 120.921 119.600 -0.129 0.000 2.274 120 M HA 0.438 4.918 4.480 -0.000 0.000 0.344 120 M C -0.765 175.241 176.300 -0.490 0.000 1.161 120 M CA -0.849 54.327 55.300 -0.207 0.000 1.126 120 M CB 1.212 33.811 32.600 -0.002 0.000 1.522 120 M HN 0.514 nan 8.290 nan 0.000 0.461 121 V N 4.209 123.589 119.914 -0.890 0.000 2.623 121 V HA 0.441 4.561 4.120 -0.000 0.000 0.304 121 V C -1.463 174.089 176.094 -0.903 0.000 1.054 121 V CA -0.788 60.935 62.300 -0.961 0.000 0.882 121 V CB 1.745 32.579 31.823 -1.648 0.000 1.002 121 V HN 0.709 nan 8.190 nan 0.000 0.424 122 Y N 1.965 122.164 120.300 -0.168 0.000 2.376 122 Y HA 0.745 5.294 4.550 -0.001 0.000 0.340 122 Y C 0.875 176.876 175.900 0.167 0.000 0.965 122 Y CA -0.544 57.558 58.100 0.005 0.000 1.078 122 Y CB 2.116 40.583 38.460 0.011 0.000 1.193 122 Y HN 0.754 nan 8.280 nan 0.000 0.452 123 G N 0.826 109.899 108.800 0.454 0.000 2.562 123 G HA2 0.115 4.075 3.960 -0.000 0.000 0.275 123 G HA3 0.115 4.075 3.960 -0.000 0.000 0.275 123 G C 0.049 175.145 174.900 0.327 0.000 1.196 123 G CA -0.486 44.933 45.100 0.531 0.000 0.908 123 G HN 0.695 nan 8.290 nan 0.000 0.524 124 D N -0.209 120.389 120.400 0.329 0.000 2.340 124 D HA 0.206 4.846 4.640 -0.000 0.000 0.220 124 D C 1.681 178.118 176.300 0.228 0.000 1.039 124 D CA 1.154 55.315 54.000 0.267 0.000 0.866 124 D CB 0.132 41.149 40.800 0.362 0.000 0.913 124 D HN 0.861 nan 8.370 nan 0.000 0.523 125 G N 2.259 111.184 108.800 0.208 0.000 2.915 125 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.337 125 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.337 125 G C 0.192 175.203 174.900 0.185 0.000 1.477 125 G CA 0.142 45.364 45.100 0.203 0.000 0.916 125 G HN 0.238 nan 8.290 nan 0.000 0.550 126 D N -0.837 119.663 120.400 0.168 0.000 2.363 126 D HA 0.408 5.048 4.640 -0.000 0.000 0.214 126 D C 1.807 178.161 176.300 0.090 0.000 1.093 126 D CA 1.019 55.089 54.000 0.116 0.000 0.837 126 D CB -0.057 40.800 40.800 0.096 0.000 0.948 126 D HN 2.149 nan 8.370 nan 0.000 0.507 127 G N -0.147 108.714 108.800 0.102 0.000 2.199 127 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.254 127 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.254 127 G C 0.839 175.754 174.900 0.025 0.000 0.982 127 G CA 0.574 45.715 45.100 0.069 0.000 0.632 127 G HN 0.461 nan 8.290 nan 0.000 0.529 128 Q N -1.477 118.329 119.800 0.009 0.000 2.579 128 Q HA 0.110 4.450 4.340 -0.000 0.000 0.198 128 Q C 2.574 178.496 176.000 -0.130 0.000 0.769 128 Q CA 0.860 56.636 55.803 -0.045 0.000 0.861 128 Q CB 0.074 28.799 28.738 -0.023 0.000 1.227 128 Q HN 0.393 nan 8.270 nan 0.000 0.615 129 T N 0.497 114.988 114.554 -0.105 0.000 2.701 129 T HA 0.013 4.362 4.350 -0.000 0.000 0.263 129 T C 0.055 174.507 174.700 -0.414 0.000 1.040 129 T CA 1.216 63.165 62.100 -0.251 0.000 1.147 129 T CB -0.035 68.840 68.868 0.012 0.000 0.865 129 T HN 0.010 nan 8.240 nan 0.000 0.426 130 F N -0.048 119.871 119.950 -0.051 0.000 2.576 130 F HA 0.551 5.077 4.527 -0.000 0.000 0.313 130 F C 0.004 175.821 175.800 0.028 0.000 1.078 130 F CA -1.740 56.267 58.000 0.011 0.000 0.921 130 F CB 1.503 40.540 39.000 0.062 0.000 1.232 130 F HN 0.003 nan 8.300 nan 0.000 0.459 131 I N -0.269 120.440 120.570 0.232 0.000 3.210 131 I HA 0.642 4.811 4.170 -0.000 0.000 0.316 131 I C -2.599 173.650 176.117 0.220 0.000 1.067 131 I CA -2.814 58.595 61.300 0.183 0.000 1.047 131 I CB 0.775 38.843 38.000 0.113 0.000 1.352 131 I HN 0.235 nan 8.210 nan 0.000 0.565 132 P HA 0.025 nan 4.420 nan 0.000 0.260 132 P C 0.224 177.594 177.300 0.117 0.000 1.172 132 P CA 0.308 63.483 63.100 0.125 0.000 0.760 132 P CB 0.399 32.133 31.700 0.057 0.000 0.773 133 L N 3.032 124.339 121.223 0.140 0.000 2.291 133 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 133 L C 2.159 179.101 176.870 0.120 0.000 1.120 133 L CA 1.698 56.642 54.840 0.173 0.000 0.799 133 L CB -0.816 41.341 42.059 0.163 0.000 0.925 133 L HN 0.374 nan 8.230 nan 0.000 0.446 134 S N -1.217 114.417 115.700 -0.110 0.000 2.555 134 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 134 S C 1.989 176.587 174.600 -0.004 0.000 0.978 134 S CA 0.541 58.531 58.200 -0.350 0.000 0.934 134 S CB -0.683 62.040 63.200 -0.795 0.000 0.766 134 S HN 0.389 nan 8.310 nan 0.000 0.533 135 G N 1.098 109.931 108.800 0.054 0.000 2.625 135 G HA2 0.321 4.281 3.960 -0.000 0.000 0.214 135 G HA3 0.321 4.281 3.960 -0.000 0.000 0.214 135 G C 0.530 175.510 174.900 0.134 0.000 1.132 135 G CA 0.187 45.374 45.100 0.145 0.000 0.782 135 G HN 0.693 nan 8.290 nan 0.000 0.538 136 G N -0.070 108.763 108.800 0.056 0.000 2.415 136 G HA2 0.428 4.388 3.960 -0.000 0.000 0.317 136 G HA3 0.428 4.388 3.960 -0.000 0.000 0.317 136 G C 0.710 175.483 174.900 -0.212 0.000 1.152 136 G CA -0.686 44.381 45.100 -0.056 0.000 0.956 136 G HN 0.141 nan 8.290 nan 0.000 0.458 137 I N 2.019 122.268 120.570 -0.536 0.000 2.335 137 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 137 I C 2.311 178.292 176.117 -0.226 0.000 1.129 137 I CA 1.872 62.786 61.300 -0.643 0.000 1.402 137 I CB 0.208 37.711 38.000 -0.829 0.000 1.069 137 I HN 0.602 nan 8.210 nan 0.000 0.424 138 D N 0.216 120.520 120.400 -0.160 0.000 2.178 138 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 138 D C 2.020 178.347 176.300 0.046 0.000 0.974 138 D CA 1.273 55.236 54.000 -0.061 0.000 0.841 138 D CB -0.897 39.856 40.800 -0.078 0.000 0.953 138 D HN 0.300 nan 8.370 nan 0.000 0.478 139 V N 0.584 120.528 119.914 0.049 0.000 2.307 139 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 139 V C 2.827 179.057 176.094 0.226 0.000 1.045 139 V CA 1.272 63.645 62.300 0.122 0.000 1.024 139 V CB -0.425 31.480 31.823 0.137 0.000 0.651 139 V HN 0.135 nan 8.190 nan 0.000 0.449 140 V N 0.511 120.557 119.914 0.221 0.000 2.255 140 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 140 V C 2.734 178.972 176.094 0.241 0.000 1.051 140 V CA 2.303 64.788 62.300 0.308 0.000 1.018 140 V CB -1.210 30.776 31.823 0.271 0.000 0.641 140 V HN 0.562 nan 8.190 nan 0.000 0.445 141 A N -0.893 122.023 122.820 0.160 0.000 1.972 141 A HA -0.285 4.034 4.320 -0.000 0.000 0.219 141 A C 2.064 179.745 177.584 0.162 0.000 1.169 141 A CA 2.147 54.273 52.037 0.149 0.000 0.635 141 A CB -0.898 18.138 19.000 0.059 0.000 0.810 141 A HN 0.809 nan 8.150 nan 0.000 0.446 142 H N -0.406 118.703 119.070 0.066 0.000 2.290 142 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 142 H C 1.980 177.306 175.328 -0.002 0.000 1.087 142 H CA 2.025 58.094 56.048 0.034 0.000 1.291 142 H CB 0.128 29.929 29.762 0.065 0.000 1.369 142 H HN 0.382 nan 8.280 nan 0.000 0.492 143 E N 0.406 120.807 120.200 0.335 0.000 2.107 143 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 143 E C 2.576 179.237 176.600 0.101 0.000 0.982 143 E CA 0.640 57.243 56.400 0.338 0.000 0.809 143 E CB -0.147 29.741 29.700 0.312 0.000 0.756 143 E HN 0.547 nan 8.360 nan 0.000 0.459 144 L N 0.852 122.104 121.223 0.048 0.000 2.131 144 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 144 L C 2.379 179.095 176.870 -0.257 0.000 1.092 144 L CA 1.172 55.933 54.840 -0.132 0.000 0.759 144 L CB -0.484 41.594 42.059 0.032 0.000 0.903 144 L HN 0.098 nan 8.230 nan 0.000 0.435 145 T N -2.210 112.263 114.554 -0.136 0.000 2.833 145 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 145 T C 1.769 176.302 174.700 -0.279 0.000 1.054 145 T CA 0.916 62.915 62.100 -0.168 0.000 1.135 145 T CB -0.297 68.558 68.868 -0.021 0.000 0.869 145 T HN 0.344 nan 8.240 nan 0.000 0.466 146 H N 1.217 120.151 119.070 -0.227 0.000 2.387 146 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 146 H C 2.611 177.644 175.328 -0.491 0.000 1.099 146 H CA 1.402 57.297 56.048 -0.256 0.000 1.315 146 H CB -0.648 29.024 29.762 -0.150 0.000 1.380 146 H HN 0.418 nan 8.280 nan 0.000 0.513 147 A N 0.672 122.965 122.820 -0.879 0.000 1.877 147 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 147 A C 2.893 180.275 177.584 -0.337 0.000 1.186 147 A CA 1.743 53.089 52.037 -1.152 0.000 0.620 147 A CB -0.931 16.797 19.000 -2.121 0.000 0.822 147 A HN 0.217 nan 8.150 nan 0.000 0.443 148 V N -0.192 119.535 119.914 -0.312 0.000 2.252 148 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 148 V C 2.759 178.808 176.094 -0.076 0.000 1.056 148 V CA 2.639 64.821 62.300 -0.196 0.000 1.022 148 V CB -1.426 30.162 31.823 -0.392 0.000 0.641 148 V HN 0.623 nan 8.190 nan 0.000 0.445 149 T N -0.472 114.035 114.554 -0.078 0.000 2.708 149 T HA -0.207 4.142 4.350 -0.000 0.000 0.266 149 T C 1.659 176.368 174.700 0.015 0.000 1.037 149 T CA 1.742 63.837 62.100 -0.008 0.000 1.146 149 T CB -0.483 68.413 68.868 0.047 0.000 0.865 149 T HN 0.483 nan 8.240 nan 0.000 0.435 150 D N 0.229 120.633 120.400 0.006 0.000 2.158 150 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 150 D C 1.516 177.759 176.300 -0.095 0.000 0.995 150 D CA 1.270 55.255 54.000 -0.024 0.000 0.846 150 D CB -0.329 40.466 40.800 -0.007 0.000 0.941 150 D HN 0.497 nan 8.370 nan 0.000 0.456 151 Y N -0.116 120.184 120.300 -0.000 0.000 2.523 151 Y HA 0.016 4.566 4.550 -0.000 0.000 0.279 151 Y C 2.094 177.978 175.900 -0.026 0.000 1.139 151 Y CA 0.876 58.984 58.100 0.013 0.000 1.296 151 Y CB 0.268 38.751 38.460 0.039 0.000 1.045 151 Y HN 0.062 nan 8.280 nan 0.000 0.538 152 T N -4.537 110.058 114.554 0.068 0.000 2.709 152 T HA 0.331 4.681 4.350 -0.000 0.000 0.174 152 T C 2.131 176.817 174.700 -0.022 0.000 0.774 152 T CA 0.353 62.449 62.100 -0.007 0.000 1.309 152 T CB -0.757 68.064 68.868 -0.079 0.000 2.586 152 T HN -0.090 nan 8.240 nan 0.000 0.401 153 A N 1.106 123.909 122.820 -0.028 0.000 1.940 153 A HA 0.365 4.685 4.320 -0.000 0.000 0.219 153 A C 2.194 179.783 177.584 0.008 0.000 1.176 153 A CA 1.844 53.876 52.037 -0.009 0.000 0.631 153 A CB -1.798 17.210 19.000 0.012 0.000 0.814 153 A HN 2.069 nan 8.150 nan 0.000 0.446 154 G N -1.228 107.580 108.800 0.014 0.000 2.273 154 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.280 154 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.280 154 G C 0.019 174.949 174.900 0.050 0.000 1.047 154 G CA 0.279 45.390 45.100 0.018 0.000 0.869 154 G HN 0.548 nan 8.290 nan 0.000 0.502 155 L N -0.137 121.133 121.223 0.078 0.000 2.628 155 L HA 0.129 4.469 4.340 -0.000 0.000 0.274 155 L C 1.481 178.431 176.870 0.133 0.000 1.209 155 L CA -0.097 54.807 54.840 0.106 0.000 0.930 155 L CB 0.289 42.431 42.059 0.137 0.000 1.183 155 L HN 0.220 nan 8.230 nan 0.000 0.492 156 I N 3.802 124.437 120.570 0.109 0.000 2.683 156 I HA -0.175 3.995 4.170 -0.000 0.000 0.286 156 I C 0.206 176.423 176.117 0.167 0.000 1.175 156 I CA 0.351 61.724 61.300 0.121 0.000 1.429 156 I CB 0.089 38.135 38.000 0.076 0.000 1.371 156 I HN 0.411 nan 8.210 nan 0.000 0.569 157 Y N 6.661 126.981 120.300 0.033 0.000 2.724 157 Y HA 0.302 4.852 4.550 -0.000 0.000 0.354 157 Y C 0.121 176.040 175.900 0.032 0.000 1.270 157 Y CA 0.068 58.186 58.100 0.031 0.000 1.902 157 Y CB -0.328 38.137 38.460 0.009 0.000 1.981 157 Y HN 0.571 nan 8.280 nan 0.000 0.428 158 Q N 2.048 121.796 119.800 -0.086 0.000 2.545 158 Q HA 0.293 4.633 4.340 -0.000 0.000 0.273 158 Q C -0.279 175.682 176.000 -0.064 0.000 0.975 158 Q CA -0.575 55.179 55.803 -0.082 0.000 0.876 158 Q CB 0.823 29.558 28.738 -0.004 0.000 1.472 158 Q HN 0.462 nan 8.270 nan 0.000 0.389 159 N N 1.031 119.693 118.700 -0.064 0.000 1.161 159 N HA -0.316 4.424 4.740 -0.000 0.000 0.111 159 N C 0.398 175.866 175.510 -0.069 0.000 0.779 159 N CA 1.635 54.646 53.050 -0.066 0.000 0.845 159 N CB -0.759 37.688 38.487 -0.066 0.000 1.034 159 N HN 0.837 nan 8.380 nan 0.000 0.629 160 E N 0.412 120.545 120.200 -0.110 0.000 2.072 160 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 160 E C 1.991 178.662 176.600 0.117 0.000 0.985 160 E CA 1.699 58.002 56.400 -0.161 0.000 0.801 160 E CB -0.147 29.347 29.700 -0.343 0.000 0.750 160 E HN 0.615 nan 8.360 nan 0.000 0.452 161 S N 0.030 115.782 115.700 0.086 0.000 2.383 161 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 161 S C 2.176 176.856 174.600 0.133 0.000 1.026 161 S CA 1.047 59.326 58.200 0.132 0.000 0.981 161 S CB -0.530 62.724 63.200 0.090 0.000 0.818 161 S HN 0.287 nan 8.310 nan 0.000 0.472 162 G N 1.396 110.226 108.800 0.050 0.000 2.422 162 G HA2 0.098 4.058 3.960 -0.000 0.000 0.218 162 G HA3 0.098 4.058 3.960 -0.000 0.000 0.218 162 G C 1.664 176.549 174.900 -0.025 0.000 1.146 162 G CA 0.740 45.800 45.100 -0.066 0.000 0.769 162 G HN 0.788 nan 8.290 nan 0.000 0.547 163 A N 0.684 123.561 122.820 0.094 0.000 1.930 163 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 163 A C 2.370 180.114 177.584 0.266 0.000 1.175 163 A CA 1.084 53.246 52.037 0.208 0.000 0.627 163 A CB -0.285 18.952 19.000 0.396 0.000 0.815 163 A HN 0.384 nan 8.150 nan 0.000 0.443 164 I N 0.000 120.769 120.570 0.331 0.000 2.179 164 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 164 I C 2.530 178.777 176.117 0.216 0.000 1.088 164 I CA 1.501 62.953 61.300 0.252 0.000 1.357 164 I CB -0.563 37.593 38.000 0.259 0.000 1.051 164 I HN 0.386 nan 8.210 nan 0.000 0.409 165 N N 1.141 119.976 118.700 0.224 0.000 2.036 165 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 165 N C 1.774 177.444 175.510 0.267 0.000 1.037 165 N CA 1.769 54.978 53.050 0.266 0.000 0.855 165 N CB -0.158 38.551 38.487 0.370 0.000 1.033 165 N HN 0.262 nan 8.380 nan 0.000 0.423 166 E N 0.653 121.020 120.200 0.279 0.000 2.070 166 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 166 E C 1.906 178.592 176.600 0.143 0.000 1.004 166 E CA 1.238 57.777 56.400 0.232 0.000 0.805 166 E CB -0.573 29.206 29.700 0.132 0.000 0.744 166 E HN 0.499 nan 8.360 nan 0.000 0.451 167 A N 1.518 124.423 122.820 0.141 0.000 1.902 167 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 167 A C 2.242 179.879 177.584 0.089 0.000 1.181 167 A CA 1.160 53.263 52.037 0.111 0.000 0.623 167 A CB -0.496 18.562 19.000 0.098 0.000 0.818 167 A HN 0.148 nan 8.150 nan 0.000 0.443 168 I N 0.067 120.722 120.570 0.142 0.000 2.208 168 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 168 I C 2.612 178.821 176.117 0.153 0.000 1.097 168 I CA 1.810 63.241 61.300 0.219 0.000 1.363 168 I CB -1.406 36.767 38.000 0.288 0.000 1.051 168 I HN 0.242 nan 8.210 nan 0.000 0.413 169 S N 0.463 116.108 115.700 -0.091 0.000 2.368 169 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 169 S C 1.567 176.059 174.600 -0.181 0.000 1.030 169 S CA 1.239 59.208 58.200 -0.385 0.000 0.999 169 S CB -0.172 62.276 63.200 -1.253 0.000 0.844 169 S HN 0.420 nan 8.310 nan 0.000 0.459 170 D N 1.207 121.609 120.400 0.003 0.000 2.144 170 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 170 D C 1.776 178.100 176.300 0.039 0.000 0.984 170 D CA 0.791 54.884 54.000 0.155 0.000 0.834 170 D CB -0.256 40.648 40.800 0.175 0.000 0.955 170 D HN 0.369 nan 8.370 nan 0.000 0.465 171 I N -0.322 120.220 120.570 -0.046 0.000 2.193 171 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 171 I C 1.920 177.854 176.117 -0.305 0.000 1.084 171 I CA 0.780 61.949 61.300 -0.217 0.000 1.365 171 I CB -0.116 37.627 38.000 -0.429 0.000 1.064 171 I HN -0.116 nan 8.210 nan 0.000 0.410 172 F N 0.663 120.595 119.950 -0.031 0.000 2.325 172 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 172 F C 2.450 178.152 175.800 -0.162 0.000 1.090 172 F CA 1.113 59.072 58.000 -0.069 0.000 1.392 172 F CB -1.101 37.944 39.000 0.076 0.000 1.053 172 F HN -0.006 nan 8.300 nan 0.000 0.521 173 G N -0.796 108.036 108.800 0.054 0.000 2.402 173 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 173 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 173 G C 1.750 176.596 174.900 -0.091 0.000 1.162 173 G CA 1.447 46.551 45.100 0.007 0.000 0.777 173 G HN 0.271 nan 8.290 nan 0.000 0.539 174 T N 1.490 115.978 114.554 -0.110 0.000 2.708 174 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 174 T C 2.421 177.026 174.700 -0.158 0.000 1.037 174 T CA 0.942 62.930 62.100 -0.186 0.000 1.146 174 T CB -0.224 68.502 68.868 -0.237 0.000 0.865 174 T HN 0.154 nan 8.240 nan 0.000 0.435 175 L N 0.730 121.827 121.223 -0.211 0.000 2.131 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 175 L C 2.629 179.303 176.870 -0.328 0.000 1.092 175 L CA 0.757 55.474 54.840 -0.205 0.000 0.759 175 L CB -0.698 41.232 42.059 -0.214 0.000 0.903 175 L HN 0.155 nan 8.230 nan 0.000 0.435 176 V N -0.116 119.496 119.914 -0.503 0.000 2.358 176 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 176 V C 2.473 178.482 176.094 -0.142 0.000 1.047 176 V CA 1.903 63.934 62.300 -0.448 0.000 1.035 176 V CB -0.424 31.172 31.823 -0.380 0.000 0.658 176 V HN 0.486 nan 8.190 nan 0.000 0.452 177 E N -0.245 119.846 120.200 -0.182 0.000 2.070 177 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 177 E C 2.066 178.526 176.600 -0.234 0.000 1.004 177 E CA 1.916 58.175 56.400 -0.234 0.000 0.805 177 E CB -0.205 29.291 29.700 -0.340 0.000 0.744 177 E HN 0.581 nan 8.360 nan 0.000 0.451 178 F N -0.586 119.256 119.950 -0.180 0.000 2.134 178 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 178 F C 2.258 178.042 175.800 -0.028 0.000 1.097 178 F CA 1.453 59.376 58.000 -0.129 0.000 1.264 178 F CB -0.622 38.275 39.000 -0.172 0.000 1.001 178 F HN 0.188 nan 8.300 nan 0.000 0.479 179 Y N 0.628 120.961 120.300 0.055 0.000 2.145 179 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 179 Y C 2.311 178.235 175.900 0.040 0.000 1.145 179 Y CA 1.394 59.533 58.100 0.064 0.000 1.148 179 Y CB -0.678 37.842 38.460 0.099 0.000 0.981 179 Y HN -0.028 nan 8.280 nan 0.000 0.507 180 A N 0.137 122.963 122.820 0.010 0.000 2.015 180 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 180 A C 1.366 178.904 177.584 -0.077 0.000 1.163 180 A CA 1.219 53.221 52.037 -0.059 0.000 0.646 180 A CB -0.642 18.383 19.000 0.040 0.000 0.806 180 A HN 0.703 nan 8.150 nan 0.000 0.448 181 N N -1.693 116.961 118.700 -0.077 0.000 2.776 181 N HA -0.136 4.604 4.740 -0.000 0.000 0.250 181 N C -0.823 174.638 175.510 -0.081 0.000 1.112 181 N CA 1.184 54.190 53.050 -0.074 0.000 0.733 181 N CB -1.533 36.925 38.487 -0.048 0.000 1.097 181 N HN 0.625 nan 8.380 nan 0.000 0.558 182 K N 0.992 121.334 120.400 -0.097 0.000 2.316 182 K HA 0.256 4.576 4.320 -0.000 0.000 0.267 182 K C 0.024 176.546 176.600 -0.130 0.000 1.025 182 K CA -0.740 55.499 56.287 -0.081 0.000 0.896 182 K CB 0.589 33.066 32.500 -0.038 0.000 1.124 182 K HN 0.182 nan 8.250 nan 0.000 0.451 183 N N 2.184 120.813 118.700 -0.118 0.000 2.686 183 N HA -0.132 4.607 4.740 -0.000 0.000 0.261 183 N C -2.453 172.910 175.510 -0.246 0.000 1.001 183 N CA 0.528 53.497 53.050 -0.136 0.000 0.764 183 N CB -1.154 37.278 38.487 -0.091 0.000 0.898 183 N HN 0.492 nan 8.380 nan 0.000 0.544 184 P HA 0.315 nan 4.420 nan 0.000 0.274 184 P C -0.037 176.836 177.300 -0.713 0.000 1.237 184 P CA 0.236 62.858 63.100 -0.796 0.000 0.793 184 P CB 0.915 31.762 31.700 -1.421 0.000 0.977 185 D N -1.067 118.885 120.400 -0.747 0.000 2.779 185 D HA 0.215 4.855 4.640 -0.000 0.000 0.331 185 D C -1.130 175.008 176.300 -0.269 0.000 1.331 185 D CA -0.577 53.260 54.000 -0.272 0.000 0.866 185 D CB -0.246 40.509 40.800 -0.075 0.000 1.409 185 D HN 0.260 nan 8.370 nan 0.000 0.486 186 W N 0.262 121.632 121.300 0.117 0.000 3.102 186 W HA 0.316 4.976 4.660 -0.000 0.000 0.401 186 W C -0.086 176.455 176.519 0.035 0.000 1.070 186 W CA -0.393 57.028 57.345 0.126 0.000 1.921 186 W CB 0.566 30.119 29.460 0.157 0.000 1.118 186 W HN 0.081 nan 8.180 nan 0.000 0.647 187 E N 0.859 121.138 120.200 0.132 0.000 2.232 187 E HA 0.387 4.737 4.350 -0.000 0.000 0.265 187 E C -0.201 176.400 176.600 0.000 0.000 1.001 187 E CA -0.829 55.616 56.400 0.075 0.000 0.870 187 E CB 2.206 31.942 29.700 0.061 0.000 1.175 187 E HN -0.214 nan 8.360 nan 0.000 0.407 188 I N 0.611 121.162 120.570 -0.032 0.000 2.355 188 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 188 I C 1.065 177.120 176.117 -0.104 0.000 0.999 188 I CA -0.271 60.997 61.300 -0.053 0.000 1.163 188 I CB 0.187 38.169 38.000 -0.029 0.000 1.316 188 I HN 0.860 nan 8.210 nan 0.000 0.454 189 G N 5.324 114.089 108.800 -0.058 0.000 2.141 189 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 189 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 189 G C 0.924 175.823 174.900 -0.000 0.000 0.982 189 G CA 0.399 45.494 45.100 -0.009 0.000 0.662 189 G HN 0.705 nan 8.290 nan 0.000 0.527 190 E N 0.939 121.121 120.200 -0.030 0.000 2.204 190 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 190 E C 1.289 177.907 176.600 0.029 0.000 0.990 190 E CA 1.572 57.975 56.400 0.006 0.000 0.821 190 E CB -0.364 29.334 29.700 -0.002 0.000 0.750 190 E HN 0.423 nan 8.360 nan 0.000 0.477 191 D N 0.901 121.309 120.400 0.014 0.000 2.269 191 D HA -0.065 4.574 4.640 -0.000 0.000 0.208 191 D C 1.916 178.247 176.300 0.052 0.000 0.963 191 D CA 1.590 55.601 54.000 0.018 0.000 0.864 191 D CB 0.451 41.247 40.800 -0.006 0.000 0.936 191 D HN 0.349 nan 8.370 nan 0.000 0.505 192 V N -2.694 117.276 119.914 0.095 0.000 3.605 192 V HA 0.218 4.338 4.120 -0.000 0.000 0.284 192 V C 0.246 176.398 176.094 0.096 0.000 1.386 192 V CA -0.574 61.815 62.300 0.149 0.000 1.053 192 V CB -0.693 31.285 31.823 0.259 0.000 0.857 192 V HN -0.113 nan 8.190 nan 0.000 0.436 193 Y N 3.803 123.992 120.300 -0.185 0.000 2.336 193 Y HA 0.466 5.015 4.550 -0.000 0.000 0.335 193 Y C 1.126 176.849 175.900 -0.296 0.000 1.046 193 Y CA 0.212 58.029 58.100 -0.472 0.000 1.198 193 Y CB 0.529 38.730 38.460 -0.433 0.000 1.182 193 Y HN 0.605 nan 8.280 nan 0.000 0.502 194 T N 5.107 119.206 114.554 -0.758 0.000 2.964 194 T HA -0.125 4.225 4.350 -0.000 0.000 0.458 194 T C -1.869 172.687 174.700 -0.240 0.000 0.776 194 T CA 0.047 61.825 62.100 -0.536 0.000 2.376 194 T CB -1.159 67.330 68.868 -0.633 0.000 1.655 194 T HN 0.664 nan 8.240 nan 0.000 0.574 195 P HA -0.023 nan 4.420 nan 0.000 0.224 195 P C 1.586 178.848 177.300 -0.063 0.000 1.142 195 P CA 1.458 64.513 63.100 -0.074 0.000 0.778 195 P CB -0.511 31.166 31.700 -0.040 0.000 0.764 196 G N -1.111 107.639 108.800 -0.084 0.000 3.042 196 G HA2 0.226 4.186 3.960 -0.000 0.000 0.212 196 G HA3 0.226 4.186 3.960 -0.000 0.000 0.212 196 G C 0.493 175.362 174.900 -0.051 0.000 1.166 196 G CA -0.022 45.042 45.100 -0.059 0.000 0.767 196 G HN 0.249 nan 8.290 nan 0.000 0.546 197 I N 0.667 121.201 120.570 -0.060 0.000 2.478 197 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 197 I C -0.366 175.745 176.117 -0.009 0.000 1.042 197 I CA -0.571 60.709 61.300 -0.033 0.000 1.067 197 I CB 2.377 40.354 38.000 -0.038 0.000 1.233 197 I HN -0.199 nan 8.210 nan 0.000 0.431 198 S N 3.299 119.002 115.700 0.005 0.000 2.585 198 S HA 0.386 4.856 4.470 -0.000 0.000 0.273 198 S C 1.170 175.792 174.600 0.038 0.000 1.339 198 S CA 0.607 58.816 58.200 0.016 0.000 1.028 198 S CB 1.181 64.389 63.200 0.012 0.000 0.906 198 S HN 1.117 nan 8.310 nan 0.000 0.528 199 G N 1.979 110.806 108.800 0.045 0.000 2.196 199 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.268 199 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.268 199 G C -0.103 174.864 174.900 0.112 0.000 0.975 199 G CA 0.615 45.753 45.100 0.063 0.000 0.648 199 G HN 0.834 nan 8.290 nan 0.000 0.538 200 D N 0.170 120.656 120.400 0.144 0.000 2.432 200 D HA 0.741 5.381 4.640 -0.000 0.000 0.258 200 D C 0.524 176.919 176.300 0.159 0.000 1.146 200 D CA 0.212 54.356 54.000 0.240 0.000 1.015 200 D CB 1.355 42.334 40.800 0.299 0.000 1.107 200 D HN 1.022 nan 8.370 nan 0.000 0.529 201 S N -1.267 114.390 115.700 -0.073 0.000 2.703 201 S HA 0.244 4.714 4.470 -0.000 0.000 0.273 201 S C 0.283 174.156 174.600 -1.212 0.000 1.178 201 S CA -0.810 57.097 58.200 -0.488 0.000 0.838 201 S CB 0.582 63.627 63.200 -0.258 0.000 1.178 201 S HN 0.234 nan 8.310 nan 0.000 0.494 202 L N 0.619 121.206 121.223 -1.061 0.000 2.072 202 L HA 0.423 4.763 4.340 -0.000 0.000 0.205 202 L C 1.041 177.442 176.870 -0.783 0.000 1.079 202 L CA 1.715 55.995 54.840 -0.932 0.000 0.752 202 L CB -0.832 40.935 42.059 -0.487 0.000 0.906 202 L HN 0.701 nan 8.230 nan 0.000 0.436 203 R N -2.087 118.075 120.500 -0.562 0.000 2.680 203 R HA 0.391 4.731 4.340 -0.000 0.000 0.269 203 R C -1.162 175.165 176.300 0.046 0.000 1.026 203 R CA -0.385 55.605 56.100 -0.183 0.000 0.889 203 R CB 2.099 32.379 30.300 -0.034 0.000 1.241 203 R HN -0.071 nan 8.270 nan 0.000 0.463 204 S N 1.743 117.599 115.700 0.261 0.000 2.500 204 S HA 0.354 4.824 4.470 -0.000 0.000 0.301 204 S C 0.654 175.315 174.600 0.101 0.000 1.092 204 S CA -0.602 57.717 58.200 0.198 0.000 1.030 204 S CB 1.376 64.691 63.200 0.192 0.000 1.031 204 S HN 0.658 nan 8.310 nan 0.000 0.483 205 M N 2.884 122.543 119.600 0.099 0.000 2.394 205 M HA 0.012 4.492 4.480 -0.000 0.000 0.266 205 M C 2.208 178.390 176.300 -0.198 0.000 1.098 205 M CA 0.938 56.273 55.300 0.059 0.000 1.149 205 M CB -0.283 32.477 32.600 0.267 0.000 1.369 205 M HN 0.805 nan 8.290 nan 0.000 0.450 206 S N -0.771 114.685 115.700 -0.405 0.000 2.428 206 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 206 S C 0.659 174.873 174.600 -0.643 0.000 1.014 206 S CA 0.957 58.476 58.200 -1.135 0.000 0.957 206 S CB -0.076 62.421 63.200 -1.171 0.000 0.784 206 S HN 0.393 nan 8.310 nan 0.000 0.499 207 D N 0.975 121.188 120.400 -0.312 0.000 2.714 207 D HA 0.403 5.043 4.640 -0.000 0.000 0.264 207 D C -2.490 173.756 176.300 -0.090 0.000 1.231 207 D CA -2.107 51.777 54.000 -0.193 0.000 0.802 207 D CB 1.258 41.951 40.800 -0.179 0.000 1.319 207 D HN -0.073 nan 8.370 nan 0.000 0.528 208 P HA -0.106 nan 4.420 nan 0.000 0.217 208 P C 1.198 178.528 177.300 0.050 0.000 1.148 208 P CA 1.184 64.310 63.100 0.044 0.000 0.828 208 P CB 0.306 32.043 31.700 0.062 0.000 0.783 209 A N -0.350 122.480 122.820 0.018 0.000 2.067 209 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 209 A C 2.207 179.750 177.584 -0.068 0.000 1.158 209 A CA 1.210 53.254 52.037 0.012 0.000 0.661 209 A CB -1.103 17.915 19.000 0.030 0.000 0.801 209 A HN 0.098 nan 8.150 nan 0.000 0.452 210 K N -1.288 119.009 120.400 -0.173 0.000 2.127 210 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 210 K C 0.254 176.539 176.600 -0.525 0.000 1.047 210 K CA 1.845 57.888 56.287 -0.407 0.000 0.927 210 K CB -0.235 31.901 32.500 -0.607 0.000 0.716 210 K HN 0.627 nan 8.250 nan 0.000 0.450 211 Y N -0.948 119.350 120.300 -0.005 0.000 2.681 211 Y HA 0.272 4.822 4.550 -0.000 0.000 0.267 211 Y C 0.977 176.880 175.900 0.004 0.000 1.166 211 Y CA 0.064 58.161 58.100 -0.005 0.000 1.209 211 Y CB 1.092 39.538 38.460 -0.024 0.000 1.161 211 Y HN 0.271 nan 8.280 nan 0.000 0.534 212 G N -0.383 108.470 108.800 0.088 0.000 2.157 212 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.239 212 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.239 212 G C -0.341 174.606 174.900 0.079 0.000 0.982 212 G CA -0.141 45.002 45.100 0.072 0.000 0.650 212 G HN 0.266 nan 8.290 nan 0.000 0.527 213 D N 1.630 122.090 120.400 0.100 0.000 2.175 213 D HA 0.486 5.126 4.640 -0.000 0.000 0.248 213 D C -2.036 174.337 176.300 0.122 0.000 1.047 213 D CA -1.212 52.853 54.000 0.110 0.000 0.883 213 D CB 1.793 42.668 40.800 0.125 0.000 1.180 213 D HN 0.148 nan 8.370 nan 0.000 0.438 214 P HA 0.095 nan 4.420 nan 0.000 0.271 214 P C -0.161 177.258 177.300 0.199 0.000 1.218 214 P CA -0.189 63.015 63.100 0.174 0.000 0.780 214 P CB 0.817 32.623 31.700 0.177 0.000 0.901 215 D N -0.842 119.720 120.400 0.269 0.000 2.535 215 D HA 0.113 4.753 4.640 -0.000 0.000 0.229 215 D C 0.003 176.613 176.300 0.517 0.000 1.238 215 D CA 0.033 54.228 54.000 0.324 0.000 0.824 215 D CB -0.277 40.719 40.800 0.327 0.000 1.045 215 D HN 0.420 nan 8.370 nan 0.000 0.500 216 H N -0.867 118.376 119.070 0.289 0.000 3.112 216 H HA 0.043 4.598 4.556 -0.000 0.000 0.347 216 H C -0.805 174.655 175.328 0.220 0.000 1.188 216 H CA -0.553 55.636 56.048 0.236 0.000 1.240 216 H CB 1.215 30.986 29.762 0.016 0.000 1.920 216 H HN -0.171 nan 8.280 nan 0.000 0.535 217 Y N 3.075 123.302 120.300 -0.122 0.000 2.207 217 Y HA -0.278 4.272 4.550 -0.000 0.000 0.287 217 Y C 2.549 178.532 175.900 0.139 0.000 1.156 217 Y CA 2.656 60.788 58.100 0.053 0.000 1.182 217 Y CB 0.054 38.510 38.460 -0.007 0.000 0.979 217 Y HN 0.608 nan 8.280 nan 0.000 0.521 218 S N -0.523 115.389 115.700 0.353 0.000 2.465 218 S HA -0.188 4.282 4.470 -0.000 0.000 0.241 218 S C 1.377 176.012 174.600 0.058 0.000 1.000 218 S CA 1.378 59.689 58.200 0.184 0.000 0.964 218 S CB -0.456 62.849 63.200 0.176 0.000 0.763 218 S HN 0.557 nan 8.310 nan 0.000 0.512 219 K N 1.509 121.965 120.400 0.092 0.000 2.397 219 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 219 K C 0.442 177.070 176.600 0.047 0.000 1.022 219 K CA -0.402 55.927 56.287 0.069 0.000 1.141 219 K CB 0.235 32.808 32.500 0.121 0.000 0.857 219 K HN 0.554 nan 8.250 nan 0.000 0.514 220 R N 0.811 121.277 120.500 -0.057 0.000 2.698 220 R HA -0.044 4.296 4.340 -0.000 0.000 0.266 220 R C -0.685 175.614 176.300 -0.002 0.000 1.026 220 R CA -0.206 55.850 56.100 -0.073 0.000 1.102 220 R CB 0.108 30.202 30.300 -0.343 0.000 0.978 220 R HN -0.012 nan 8.270 nan 0.000 0.436 221 Y N 2.700 122.970 120.300 -0.051 0.000 2.359 221 Y HA 0.098 4.648 4.550 -0.000 0.000 0.334 221 Y C 0.453 176.315 175.900 -0.064 0.000 1.058 221 Y CA 0.308 58.387 58.100 -0.035 0.000 1.244 221 Y CB 1.221 39.682 38.460 0.002 0.000 1.187 221 Y HN 0.824 nan 8.280 nan 0.000 0.510 222 T N 1.670 115.799 114.554 -0.709 0.000 3.132 222 T HA 0.406 4.756 4.350 -0.000 0.000 0.274 222 T C 0.766 175.051 174.700 -0.691 0.000 1.011 222 T CA 0.046 61.803 62.100 -0.572 0.000 0.899 222 T CB -0.313 68.372 68.868 -0.306 0.000 1.089 222 T HN 0.748 nan 8.240 nan 0.000 0.543 223 G N 1.497 109.493 108.800 -1.340 0.000 2.508 223 G HA2 0.407 4.367 3.960 -0.000 0.000 0.278 223 G HA3 0.407 4.367 3.960 -0.000 0.000 0.278 223 G C 0.970 175.699 174.900 -0.285 0.000 1.389 223 G CA 0.247 44.929 45.100 -0.697 0.000 1.050 223 G HN 0.360 nan 8.290 nan 0.000 0.522 224 T N -3.019 111.559 114.554 0.041 0.000 3.001 224 T HA 0.199 4.549 4.350 -0.000 0.000 0.251 224 T C 0.935 175.737 174.700 0.171 0.000 1.040 224 T CA 0.036 62.188 62.100 0.086 0.000 0.985 224 T CB -0.040 68.853 68.868 0.042 0.000 1.011 224 T HN 0.475 nan 8.240 nan 0.000 0.509 225 Q N 1.731 121.690 119.800 0.265 0.000 2.428 225 Q HA 0.194 4.534 4.340 -0.000 0.000 0.276 225 Q C 0.055 176.148 176.000 0.155 0.000 1.059 225 Q CA 0.597 56.502 55.803 0.169 0.000 0.923 225 Q CB 0.095 28.893 28.738 0.100 0.000 1.283 225 Q HN 0.397 nan 8.270 nan 0.000 0.447 226 D N 1.298 121.756 120.400 0.097 0.000 2.772 226 D HA -0.248 4.392 4.640 -0.000 0.000 0.233 226 D C -1.116 175.243 176.300 0.098 0.000 1.143 226 D CA 1.142 55.210 54.000 0.113 0.000 0.700 226 D CB -1.736 39.120 40.800 0.092 0.000 1.076 226 D HN 0.897 nan 8.370 nan 0.000 0.430 227 N N -1.019 117.730 118.700 0.082 0.000 2.725 227 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 227 N C 0.845 176.369 175.510 0.024 0.000 1.031 227 N CA 1.422 54.493 53.050 0.035 0.000 0.720 227 N CB -1.177 37.295 38.487 -0.025 0.000 0.930 227 N HN 0.929 nan 8.380 nan 0.000 0.543 228 G N -1.518 107.342 108.800 0.101 0.000 2.176 228 G HA2 0.052 4.012 3.960 -0.000 0.000 0.252 228 G HA3 0.052 4.012 3.960 -0.000 0.000 0.252 228 G C 0.835 175.859 174.900 0.207 0.000 1.024 228 G CA 0.619 45.788 45.100 0.116 0.000 0.755 228 G HN 1.613 nan 8.290 nan 0.000 0.507 229 G N -2.400 106.552 108.800 0.254 0.000 2.165 229 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.226 229 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.226 229 G C 1.682 176.644 174.900 0.103 0.000 1.035 229 G CA 1.395 46.636 45.100 0.235 0.000 0.744 229 G HN 2.146 nan 8.290 nan 0.000 0.501 230 V N -3.095 116.805 119.914 -0.023 0.000 2.490 230 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 230 V C 2.018 178.023 176.094 -0.150 0.000 1.061 230 V CA 2.670 64.863 62.300 -0.178 0.000 1.064 230 V CB -0.682 30.805 31.823 -0.561 0.000 0.670 230 V HN 0.525 nan 8.190 nan 0.000 0.461 231 H N -0.785 118.318 119.070 0.054 0.000 2.551 231 H HA 0.395 4.951 4.556 -0.000 0.000 0.266 231 H C 1.890 177.266 175.328 0.080 0.000 0.964 231 H CA 1.199 57.302 56.048 0.092 0.000 1.180 231 H CB 0.203 30.012 29.762 0.077 0.000 1.408 231 H HN 0.436 nan 8.280 nan 0.000 0.563 232 I N -0.200 120.465 120.570 0.159 0.000 2.685 232 I HA -0.114 4.055 4.170 -0.000 0.000 0.251 232 I C 1.516 177.730 176.117 0.162 0.000 1.102 232 I CA 0.386 61.757 61.300 0.118 0.000 1.442 232 I CB 0.105 38.115 38.000 0.016 0.000 1.194 232 I HN 0.138 nan 8.210 nan 0.000 0.448 233 N N 0.824 119.643 118.700 0.198 0.000 2.459 233 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 233 N C 1.941 177.646 175.510 0.324 0.000 1.046 233 N CA 1.375 54.592 53.050 0.279 0.000 0.904 233 N CB -0.290 38.368 38.487 0.285 0.000 0.964 233 N HN 0.354 nan 8.380 nan 0.000 0.444 234 S N -0.335 115.505 115.700 0.234 0.000 2.420 234 S HA -0.119 4.351 4.470 -0.000 0.000 0.237 234 S C 2.154 176.831 174.600 0.128 0.000 1.023 234 S CA 1.217 59.523 58.200 0.177 0.000 0.991 234 S CB -1.019 62.274 63.200 0.154 0.000 0.792 234 S HN 0.339 nan 8.310 nan 0.000 0.488 235 G N 1.986 110.871 108.800 0.142 0.000 2.469 235 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 235 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 235 G C 1.323 176.273 174.900 0.084 0.000 1.136 235 G CA 1.089 46.256 45.100 0.111 0.000 0.759 235 G HN 0.605 nan 8.290 nan 0.000 0.562 236 I N 0.670 121.311 120.570 0.119 0.000 2.179 236 I HA -0.135 4.034 4.170 -0.000 0.000 0.242 236 I C 2.442 178.521 176.117 -0.063 0.000 1.088 236 I CA 0.682 62.038 61.300 0.092 0.000 1.357 236 I CB -0.089 38.057 38.000 0.244 0.000 1.051 236 I HN 0.078 nan 8.210 nan 0.000 0.409 237 I N 0.431 120.916 120.570 -0.141 0.000 2.406 237 I HA -0.167 4.003 4.170 -0.000 0.000 0.249 237 I C 2.141 178.194 176.117 -0.106 0.000 1.122 237 I CA 1.206 62.404 61.300 -0.170 0.000 1.431 237 I CB -1.692 36.213 38.000 -0.158 0.000 1.087 237 I HN 0.268 nan 8.210 nan 0.000 0.424 238 N N 1.620 120.294 118.700 -0.043 0.000 2.061 238 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 238 N C 1.842 177.315 175.510 -0.061 0.000 1.030 238 N CA 1.407 54.444 53.050 -0.022 0.000 0.856 238 N CB -0.351 38.162 38.487 0.044 0.000 1.023 238 N HN 0.280 nan 8.380 nan 0.000 0.424 239 K N 1.034 121.382 120.400 -0.087 0.000 2.057 239 K HA 0.063 4.383 4.320 -0.000 0.000 0.207 239 K C 1.807 178.295 176.600 -0.187 0.000 1.049 239 K CA 1.323 57.523 56.287 -0.146 0.000 0.931 239 K CB -0.557 31.831 32.500 -0.186 0.000 0.714 239 K HN 0.125 nan 8.250 nan 0.000 0.440 240 A N 0.582 123.253 122.820 -0.248 0.000 1.908 240 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 240 A C 2.387 179.769 177.584 -0.336 0.000 1.181 240 A CA 2.097 53.901 52.037 -0.387 0.000 0.627 240 A CB -1.126 17.430 19.000 -0.741 0.000 0.818 240 A HN 0.444 nan 8.150 nan 0.000 0.445 241 A N -1.471 121.173 122.820 -0.294 0.000 1.902 241 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 241 A C 2.139 179.543 177.584 -0.299 0.000 1.181 241 A CA 1.687 53.514 52.037 -0.350 0.000 0.623 241 A CB -0.878 17.840 19.000 -0.470 0.000 0.818 241 A HN 0.757 nan 8.150 nan 0.000 0.443 242 Y N 0.682 120.734 120.300 -0.414 0.000 2.128 242 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 242 Y C 1.943 177.506 175.900 -0.562 0.000 1.154 242 Y CA 2.087 59.761 58.100 -0.711 0.000 1.149 242 Y CB -0.361 37.714 38.460 -0.641 0.000 0.976 242 Y HN 0.225 nan 8.280 nan 0.000 0.505 243 L N -0.507 120.477 121.223 -0.398 0.000 2.046 243 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 243 L C 2.433 179.093 176.870 -0.349 0.000 1.077 243 L CA 1.427 56.042 54.840 -0.375 0.000 0.747 243 L CB -0.588 41.350 42.059 -0.202 0.000 0.896 243 L HN 0.257 nan 8.230 nan 0.000 0.432 244 I N -0.953 119.449 120.570 -0.281 0.000 2.208 244 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 244 I C 2.841 178.825 176.117 -0.222 0.000 1.097 244 I CA 1.480 62.672 61.300 -0.179 0.000 1.363 244 I CB -0.291 37.672 38.000 -0.061 0.000 1.051 244 I HN 0.209 nan 8.210 nan 0.000 0.413 245 S N -0.130 115.382 115.700 -0.315 0.000 2.335 245 S HA -0.160 4.310 4.470 -0.000 0.000 0.217 245 S C 1.998 176.371 174.600 -0.378 0.000 1.032 245 S CA 1.226 59.252 58.200 -0.290 0.000 0.985 245 S CB 0.006 63.070 63.200 -0.227 0.000 0.896 245 S HN 0.350 nan 8.310 nan 0.000 0.445 246 Q N 0.191 119.592 119.800 -0.665 0.000 2.339 246 Q HA 0.322 4.662 4.340 -0.000 0.000 0.205 246 Q C 1.281 177.011 176.000 -0.451 0.000 0.925 246 Q CA 0.709 56.124 55.803 -0.647 0.000 0.898 246 Q CB -0.136 27.915 28.738 -1.145 0.000 1.013 246 Q HN 0.646 nan 8.270 nan 0.000 0.504 247 G N -0.298 108.245 108.800 -0.427 0.000 2.757 247 G HA2 0.200 4.160 3.960 -0.000 0.000 0.638 247 G HA3 0.200 4.160 3.960 -0.000 0.000 0.638 247 G C 0.012 174.787 174.900 -0.209 0.000 1.344 247 G CA -0.107 44.842 45.100 -0.252 0.000 0.855 247 G HN 0.762 nan 8.290 nan 0.000 0.537 248 G N -2.493 106.243 108.800 -0.107 0.000 2.351 248 G HA2 0.627 4.587 3.960 -0.000 0.000 0.353 248 G HA3 0.627 4.587 3.960 -0.000 0.000 0.353 248 G C -0.700 174.198 174.900 -0.003 0.000 1.358 248 G CA 0.521 45.594 45.100 -0.045 0.000 0.995 248 G HN 1.871 nan 8.290 nan 0.000 0.611 249 T N 0.214 114.783 114.554 0.025 0.000 2.812 249 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 249 T C -0.965 173.792 174.700 0.096 0.000 0.990 249 T CA -0.278 61.851 62.100 0.049 0.000 0.960 249 T CB 1.421 70.300 68.868 0.019 0.000 0.948 249 T HN 0.922 nan 8.240 nan 0.000 0.438 250 H N 1.714 120.785 119.070 0.003 0.000 2.840 250 H HA 0.335 4.891 4.556 -0.000 0.000 0.340 250 H C -0.884 174.509 175.328 0.109 0.000 1.004 250 H CA -0.924 55.117 56.048 -0.011 0.000 1.288 250 H CB 0.212 29.999 29.762 0.042 0.000 1.607 250 H HN 0.673 nan 8.280 nan 0.000 0.522 251 Y N 3.497 123.610 120.300 -0.311 0.000 3.054 251 Y HA -0.255 4.294 4.550 -0.000 0.000 0.210 251 Y C 1.684 177.531 175.900 -0.089 0.000 1.212 251 Y CA 1.796 59.759 58.100 -0.227 0.000 1.118 251 Y CB -1.494 36.779 38.460 -0.311 0.000 1.292 251 Y HN 1.135 nan 8.280 nan 0.000 0.533 252 G N -2.236 106.589 108.800 0.043 0.000 2.179 252 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 252 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 252 G C -0.088 174.847 174.900 0.057 0.000 0.977 252 G CA -0.021 45.106 45.100 0.045 0.000 0.641 252 G HN 0.642 nan 8.290 nan 0.000 0.533 253 V N 1.416 121.382 119.914 0.086 0.000 2.398 253 V HA 0.664 4.784 4.120 -0.000 0.000 0.286 253 V C 0.476 176.614 176.094 0.074 0.000 1.026 253 V CA -0.267 62.084 62.300 0.086 0.000 0.868 253 V CB 1.724 33.617 31.823 0.118 0.000 0.982 253 V HN 0.284 nan 8.190 nan 0.000 0.443 254 S N 3.581 119.307 115.700 0.045 0.000 2.508 254 S HA 0.684 5.154 4.470 -0.000 0.000 0.284 254 S C -0.380 174.227 174.600 0.012 0.000 1.192 254 S CA -0.473 57.741 58.200 0.024 0.000 1.070 254 S CB 1.579 64.785 63.200 0.010 0.000 1.004 254 S HN 0.490 nan 8.310 nan 0.000 0.493 255 V N 3.682 123.590 119.914 -0.010 0.000 2.531 255 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 255 V C -0.356 175.702 176.094 -0.061 0.000 1.034 255 V CA -0.856 61.424 62.300 -0.034 0.000 0.865 255 V CB 1.836 33.625 31.823 -0.056 0.000 0.995 255 V HN 0.661 nan 8.190 nan 0.000 0.424 256 V N 4.047 123.927 119.914 -0.056 0.000 2.427 256 V HA 0.419 4.539 4.120 -0.000 0.000 0.268 256 V C 1.178 177.211 176.094 -0.100 0.000 1.046 256 V CA 0.041 62.299 62.300 -0.071 0.000 0.970 256 V CB 1.013 32.803 31.823 -0.054 0.000 1.001 256 V HN 0.995 nan 8.190 nan 0.000 0.476 257 G N 4.126 112.848 108.800 -0.129 0.000 2.442 257 G HA2 0.424 4.384 3.960 -0.000 0.000 0.249 257 G HA3 0.424 4.384 3.960 -0.000 0.000 0.249 257 G C 0.638 175.457 174.900 -0.136 0.000 1.263 257 G CA -0.339 44.660 45.100 -0.167 0.000 0.846 257 G HN 0.986 nan 8.290 nan 0.000 0.555 258 I N -0.218 120.270 120.570 -0.137 0.000 4.154 258 I HA 0.536 4.705 4.170 -0.000 0.000 0.334 258 I C 0.784 176.834 176.117 -0.112 0.000 1.371 258 I CA 0.114 61.338 61.300 -0.127 0.000 1.110 258 I CB -0.056 37.857 38.000 -0.145 0.000 1.085 258 I HN 0.925 nan 8.210 nan 0.000 0.398 259 G N 2.018 110.751 108.800 -0.113 0.000 2.662 259 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.686 259 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.686 259 G C 0.079 174.941 174.900 -0.064 0.000 1.271 259 G CA -0.218 44.828 45.100 -0.091 0.000 0.816 259 G HN 0.302 nan 8.290 nan 0.000 0.608 260 R N -0.158 120.300 120.500 -0.070 0.000 2.075 260 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 260 R C 2.028 178.330 176.300 0.004 0.000 1.126 260 R CA 1.806 57.870 56.100 -0.062 0.000 0.963 260 R CB -0.210 29.968 30.300 -0.204 0.000 0.858 260 R HN 0.603 nan 8.270 nan 0.000 0.435 261 D N 0.582 120.995 120.400 0.021 0.000 2.097 261 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 261 D C 1.665 178.041 176.300 0.128 0.000 0.989 261 D CA 1.337 55.381 54.000 0.073 0.000 0.827 261 D CB -0.014 40.818 40.800 0.054 0.000 0.966 261 D HN 0.175 nan 8.370 nan 0.000 0.456 262 K N -0.006 120.454 120.400 0.100 0.000 2.155 262 K HA -0.060 4.259 4.320 -0.000 0.000 0.203 262 K C 2.048 178.772 176.600 0.207 0.000 1.052 262 K CA 0.180 56.565 56.287 0.163 0.000 0.948 262 K CB -0.088 32.405 32.500 -0.012 0.000 0.728 262 K HN 0.043 nan 8.250 nan 0.000 0.448 263 L N 1.021 122.321 121.223 0.128 0.000 2.017 263 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 263 L C 2.131 179.133 176.870 0.220 0.000 1.073 263 L CA 2.135 57.059 54.840 0.139 0.000 0.745 263 L CB -1.041 41.012 42.059 -0.009 0.000 0.894 263 L HN 0.161 nan 8.230 nan 0.000 0.432 264 G N -0.684 108.234 108.800 0.197 0.000 2.446 264 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 264 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 264 G C 1.689 176.939 174.900 0.583 0.000 1.168 264 G CA 1.050 46.375 45.100 0.374 0.000 0.771 264 G HN 0.447 nan 8.290 nan 0.000 0.551 265 K N -0.136 120.543 120.400 0.465 0.000 2.026 265 K HA 0.039 4.359 4.320 -0.000 0.000 0.208 265 K C 2.482 179.326 176.600 0.407 0.000 1.048 265 K CA 1.054 57.599 56.287 0.431 0.000 0.929 265 K CB -0.247 32.453 32.500 0.332 0.000 0.713 265 K HN 0.340 nan 8.250 nan 0.000 0.439 266 I N -0.064 120.752 120.570 0.411 0.000 2.179 266 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 266 I C 1.971 178.279 176.117 0.320 0.000 1.088 266 I CA 1.359 62.868 61.300 0.348 0.000 1.357 266 I CB -0.245 37.977 38.000 0.369 0.000 1.051 266 I HN 0.036 nan 8.210 nan 0.000 0.409 267 F N -0.357 119.751 119.950 0.263 0.000 2.259 267 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 267 F C 2.411 178.450 175.800 0.398 0.000 1.088 267 F CA 1.128 59.300 58.000 0.287 0.000 1.358 267 F CB -0.727 38.386 39.000 0.187 0.000 1.040 267 F HN 0.016 nan 8.300 nan 0.000 0.505 268 Y N 0.795 121.400 120.300 0.508 0.000 2.200 268 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 268 Y C 2.728 178.675 175.900 0.078 0.000 1.137 268 Y CA 1.769 59.966 58.100 0.161 0.000 1.163 268 Y CB -0.398 37.919 38.460 -0.238 0.000 0.988 268 Y HN -0.083 nan 8.280 nan 0.000 0.518 269 R N 0.111 120.695 120.500 0.140 0.000 2.073 269 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 269 R C 2.414 178.734 176.300 0.033 0.000 1.134 269 R CA 1.384 57.514 56.100 0.049 0.000 0.952 269 R CB -0.627 29.763 30.300 0.151 0.000 0.850 269 R HN 0.412 nan 8.270 nan 0.000 0.433 270 A N 1.233 124.107 122.820 0.090 0.000 1.892 270 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 270 A C 2.055 179.647 177.584 0.013 0.000 1.188 270 A CA 1.558 53.647 52.037 0.087 0.000 0.631 270 A CB -0.747 18.181 19.000 -0.119 0.000 0.822 270 A HN 0.407 nan 8.150 nan 0.000 0.447 271 L N 0.298 121.496 121.223 -0.041 0.000 2.017 271 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 271 L C 2.599 179.358 176.870 -0.186 0.000 1.073 271 L CA 3.023 57.813 54.840 -0.083 0.000 0.745 271 L CB -0.786 41.227 42.059 -0.076 0.000 0.894 271 L HN 0.573 nan 8.230 nan 0.000 0.432 272 T N -4.706 109.646 114.554 -0.336 0.000 3.044 272 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 272 T C 1.403 175.940 174.700 -0.272 0.000 1.081 272 T CA 0.366 62.257 62.100 -0.349 0.000 1.040 272 T CB 0.086 68.618 68.868 -0.561 0.000 0.962 272 T HN 0.487 nan 8.240 nan 0.000 0.506 273 Q N -1.220 118.400 119.800 -0.299 0.000 2.288 273 Q HA 0.240 4.580 4.340 -0.000 0.000 0.256 273 Q C 0.513 176.129 176.000 -0.640 0.000 0.835 273 Q CA 0.289 55.793 55.803 -0.499 0.000 0.958 273 Q CB 0.596 28.907 28.738 -0.712 0.000 1.125 273 Q HN 0.604 nan 8.270 nan 0.000 0.513 274 Y N 0.007 120.256 120.300 -0.085 0.000 2.572 274 Y HA 0.281 4.830 4.550 -0.000 0.000 0.274 274 Y C 0.894 176.755 175.900 -0.065 0.000 1.135 274 Y CA -0.309 57.747 58.100 -0.074 0.000 1.230 274 Y CB 0.788 39.196 38.460 -0.086 0.000 1.293 274 Y HN -0.131 nan 8.280 nan 0.000 0.501 275 L N 1.412 122.679 121.223 0.074 0.000 2.436 275 L HA 0.367 4.707 4.340 -0.000 0.000 0.265 275 L C 0.598 177.480 176.870 0.020 0.000 1.168 275 L CA -0.104 54.761 54.840 0.042 0.000 0.815 275 L CB 0.765 42.846 42.059 0.037 0.000 1.109 275 L HN 0.156 nan 8.230 nan 0.000 0.462 276 T N -2.054 112.516 114.554 0.027 0.000 2.888 276 T HA 0.414 4.764 4.350 -0.000 0.000 0.288 276 T C -2.238 172.480 174.700 0.030 0.000 1.063 276 T CA -1.896 60.215 62.100 0.018 0.000 1.010 276 T CB 1.875 70.752 68.868 0.015 0.000 1.214 276 T HN 0.214 nan 8.240 nan 0.000 0.533 277 P HA -0.114 nan 4.420 nan 0.000 0.217 277 P C 1.311 178.637 177.300 0.044 0.000 1.151 277 P CA 1.791 64.912 63.100 0.035 0.000 0.849 277 P CB -0.134 31.580 31.700 0.023 0.000 0.787 278 T N -6.167 108.408 114.554 0.034 0.000 3.134 278 T HA 0.229 4.579 4.350 -0.000 0.000 0.260 278 T C 0.607 175.330 174.700 0.038 0.000 1.027 278 T CA -0.362 61.758 62.100 0.033 0.000 0.913 278 T CB -0.657 68.223 68.868 0.019 0.000 1.046 278 T HN -0.178 nan 8.240 nan 0.000 0.553 279 S N 3.976 119.705 115.700 0.050 0.000 2.563 279 S HA 0.216 4.686 4.470 -0.000 0.000 0.294 279 S C 0.651 175.302 174.600 0.086 0.000 1.279 279 S CA -0.432 57.802 58.200 0.057 0.000 1.069 279 S CB 0.003 63.240 63.200 0.062 0.000 0.828 279 S HN 0.879 nan 8.310 nan 0.000 0.497 280 N N 1.464 120.210 118.700 0.077 0.000 2.604 280 N HA 0.377 5.116 4.740 -0.000 0.000 0.297 280 N C 0.462 176.121 175.510 0.248 0.000 1.266 280 N CA -0.821 52.296 53.050 0.111 0.000 0.961 280 N CB -0.209 38.293 38.487 0.024 0.000 1.166 280 N HN 0.274 nan 8.380 nan 0.000 0.601 281 F N -0.519 119.449 119.950 0.030 0.000 2.134 281 F HA -0.093 4.433 4.527 -0.000 0.000 0.299 281 F C 2.726 178.460 175.800 -0.110 0.000 1.097 281 F CA 1.202 59.212 58.000 0.017 0.000 1.264 281 F CB -1.246 37.793 39.000 0.064 0.000 1.001 281 F HN 0.619 nan 8.300 nan 0.000 0.479 282 S N -0.465 115.270 115.700 0.058 0.000 2.382 282 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 282 S C 1.896 176.420 174.600 -0.127 0.000 1.027 282 S CA 1.303 59.451 58.200 -0.088 0.000 0.991 282 S CB -0.247 62.898 63.200 -0.092 0.000 0.823 282 S HN 0.511 nan 8.310 nan 0.000 0.469 283 Q N -0.020 119.741 119.800 -0.066 0.000 2.224 283 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 283 Q C 2.119 178.039 176.000 -0.133 0.000 0.970 283 Q CA 1.195 56.948 55.803 -0.084 0.000 0.865 283 Q CB -0.268 28.453 28.738 -0.029 0.000 0.922 283 Q HN 0.513 nan 8.270 nan 0.000 0.445 284 L N 1.025 122.176 121.223 -0.121 0.000 2.027 284 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 284 L C 2.365 178.938 176.870 -0.495 0.000 1.074 284 L CA 1.785 56.505 54.840 -0.201 0.000 0.745 284 L CB -0.452 41.566 42.059 -0.069 0.000 0.898 284 L HN 0.048 nan 8.230 nan 0.000 0.433 285 R N -0.277 119.775 120.500 -0.746 0.000 2.096 285 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 285 R C 2.131 178.075 176.300 -0.593 0.000 1.139 285 R CA 1.816 57.231 56.100 -1.143 0.000 0.952 285 R CB -0.561 29.193 30.300 -0.909 0.000 0.854 285 R HN 0.516 nan 8.270 nan 0.000 0.436 286 A N 0.687 123.277 122.820 -0.383 0.000 1.902 286 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 286 A C 2.417 179.801 177.584 -0.333 0.000 1.181 286 A CA 1.769 53.633 52.037 -0.288 0.000 0.623 286 A CB -0.873 18.002 19.000 -0.208 0.000 0.818 286 A HN 0.596 nan 8.150 nan 0.000 0.443 287 A N -0.165 122.459 122.820 -0.327 0.000 1.908 287 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 287 A C 2.507 179.869 177.584 -0.370 0.000 1.181 287 A CA 2.246 54.066 52.037 -0.361 0.000 0.627 287 A CB -1.023 17.877 19.000 -0.168 0.000 0.818 287 A HN 1.094 nan 8.150 nan 0.000 0.445 288 A N -0.805 121.800 122.820 -0.358 0.000 1.930 288 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 288 A C 2.216 179.694 177.584 -0.176 0.000 1.175 288 A CA 1.617 53.477 52.037 -0.296 0.000 0.627 288 A CB -0.779 18.024 19.000 -0.329 0.000 0.815 288 A HN 0.359 nan 8.150 nan 0.000 0.443 289 V N -0.232 119.557 119.914 -0.209 0.000 2.358 289 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 289 V C 2.742 178.743 176.094 -0.155 0.000 1.047 289 V CA 2.315 64.535 62.300 -0.134 0.000 1.035 289 V CB -0.642 31.097 31.823 -0.140 0.000 0.658 289 V HN 0.676 nan 8.190 nan 0.000 0.452 290 Q N 0.330 119.958 119.800 -0.286 0.000 2.124 290 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 290 Q C 2.334 178.175 176.000 -0.266 0.000 0.977 290 Q CA 2.243 57.826 55.803 -0.366 0.000 0.850 290 Q CB -0.475 27.834 28.738 -0.716 0.000 0.901 290 Q HN 0.615 nan 8.270 nan 0.000 0.429 291 S N -0.065 115.499 115.700 -0.226 0.000 2.356 291 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 291 S C 1.895 176.516 174.600 0.035 0.000 1.032 291 S CA 1.025 59.225 58.200 0.001 0.000 1.005 291 S CB -0.561 62.668 63.200 0.048 0.000 0.867 291 S HN 0.599 nan 8.310 nan 0.000 0.449 292 A N 1.066 123.921 122.820 0.058 0.000 1.969 292 A HA -0.073 4.246 4.320 -0.000 0.000 0.218 292 A C 2.271 179.934 177.584 0.132 0.000 1.169 292 A CA 1.831 53.978 52.037 0.185 0.000 0.635 292 A CB -1.074 18.042 19.000 0.194 0.000 0.810 292 A HN 0.468 nan 8.150 nan 0.000 0.445 293 T N 0.325 114.902 114.554 0.039 0.000 2.737 293 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 293 T C 1.497 176.197 174.700 0.000 0.000 1.038 293 T CA 1.498 63.611 62.100 0.020 0.000 1.144 293 T CB -0.404 68.452 68.868 -0.019 0.000 0.866 293 T HN 0.479 nan 8.240 nan 0.000 0.434 294 D N 1.245 121.639 120.400 -0.011 0.000 2.104 294 D HA -0.041 4.599 4.640 -0.000 0.000 0.194 294 D C 2.064 178.307 176.300 -0.094 0.000 0.994 294 D CA 0.935 54.925 54.000 -0.015 0.000 0.830 294 D CB -0.421 40.403 40.800 0.039 0.000 0.959 294 D HN 0.301 nan 8.370 nan 0.000 0.452 295 L N -1.291 119.813 121.223 -0.199 0.000 2.131 295 L HA -0.096 4.243 4.340 -0.000 0.000 0.206 295 L C 1.488 177.936 176.870 -0.702 0.000 1.087 295 L CA 0.916 55.435 54.840 -0.534 0.000 0.767 295 L CB -0.055 41.494 42.059 -0.850 0.000 0.917 295 L HN 0.062 nan 8.230 nan 0.000 0.441 296 Y N -1.102 119.220 120.300 0.037 0.000 2.432 296 Y HA 0.508 5.058 4.550 -0.000 0.000 0.252 296 Y C 1.006 176.918 175.900 0.019 0.000 1.097 296 Y CA -0.129 57.988 58.100 0.028 0.000 1.250 296 Y CB 0.509 38.986 38.460 0.030 0.000 1.245 296 Y HN 0.033 nan 8.280 nan 0.000 0.522 297 G N 0.434 109.298 108.800 0.107 0.000 2.650 297 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 297 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 297 G C 0.648 175.588 174.900 0.067 0.000 1.205 297 G CA -0.177 44.965 45.100 0.069 0.000 0.781 297 G HN 0.405 nan 8.290 nan 0.000 0.648 298 S N -1.252 114.471 115.700 0.037 0.000 2.474 298 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 298 S C 2.048 176.663 174.600 0.026 0.000 0.997 298 S CA 2.314 60.529 58.200 0.025 0.000 0.949 298 S CB -0.236 62.970 63.200 0.009 0.000 0.766 298 S HN 2.182 nan 8.310 nan 0.000 0.517 299 T N -0.048 114.525 114.554 0.031 0.000 3.069 299 T HA 0.294 4.644 4.350 -0.000 0.000 0.252 299 T C 0.726 175.443 174.700 0.029 0.000 1.053 299 T CA 0.099 62.214 62.100 0.025 0.000 0.964 299 T CB -0.269 68.611 68.868 0.019 0.000 1.005 299 T HN 0.494 nan 8.240 nan 0.000 0.532 300 S N 0.897 116.624 115.700 0.045 0.000 2.584 300 S HA 0.178 4.648 4.470 -0.000 0.000 0.270 300 S C 1.322 175.931 174.600 0.015 0.000 1.346 300 S CA -0.466 57.761 58.200 0.044 0.000 1.018 300 S CB 1.346 64.605 63.200 0.099 0.000 0.899 300 S HN 0.192 nan 8.310 nan 0.000 0.542 301 Q N 1.008 120.799 119.800 -0.014 0.000 2.096 301 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 301 Q C 1.662 177.635 176.000 -0.045 0.000 0.982 301 Q CA 2.279 58.062 55.803 -0.035 0.000 0.850 301 Q CB -0.673 28.031 28.738 -0.058 0.000 0.901 301 Q HN 0.892 nan 8.270 nan 0.000 0.422 302 E N -0.830 119.322 120.200 -0.080 0.000 2.038 302 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 302 E C 2.003 178.617 176.600 0.023 0.000 1.000 302 E CA 1.618 57.964 56.400 -0.091 0.000 0.803 302 E CB -0.435 29.120 29.700 -0.241 0.000 0.750 302 E HN 0.203 nan 8.360 nan 0.000 0.448 303 V N 0.852 120.801 119.914 0.059 0.000 2.343 303 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 303 V C 2.195 178.315 176.094 0.043 0.000 1.051 303 V CA 1.848 64.185 62.300 0.062 0.000 1.036 303 V CB -0.857 30.998 31.823 0.054 0.000 0.654 303 V HN 0.379 nan 8.190 nan 0.000 0.451 304 A N -0.454 122.382 122.820 0.026 0.000 1.902 304 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 304 A C 2.472 180.070 177.584 0.024 0.000 1.181 304 A CA 2.301 54.350 52.037 0.021 0.000 0.623 304 A CB -0.664 18.341 19.000 0.008 0.000 0.818 304 A HN 0.521 nan 8.150 nan 0.000 0.443 305 S N -0.485 115.222 115.700 0.012 0.000 2.383 305 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 305 S C 1.880 176.505 174.600 0.042 0.000 1.026 305 S CA 1.239 59.441 58.200 0.004 0.000 0.981 305 S CB -0.415 62.767 63.200 -0.030 0.000 0.818 305 S HN 0.348 nan 8.310 nan 0.000 0.472 306 V N 2.407 122.373 119.914 0.087 0.000 2.255 306 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 306 V C 2.307 178.547 176.094 0.243 0.000 1.051 306 V CA 1.702 64.113 62.300 0.186 0.000 1.018 306 V CB -0.592 31.350 31.823 0.198 0.000 0.641 306 V HN 0.458 nan 8.190 nan 0.000 0.445 307 K N -0.562 119.928 120.400 0.149 0.000 2.063 307 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 307 K C 2.316 178.991 176.600 0.124 0.000 1.048 307 K CA 1.415 57.779 56.287 0.129 0.000 0.928 307 K CB -0.289 32.247 32.500 0.061 0.000 0.713 307 K HN 0.416 nan 8.250 nan 0.000 0.442 308 Q N 0.275 120.124 119.800 0.081 0.000 2.050 308 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 308 Q C 2.269 178.302 176.000 0.056 0.000 0.980 308 Q CA 1.649 57.488 55.803 0.060 0.000 0.840 308 Q CB -0.311 28.445 28.738 0.032 0.000 0.898 308 Q HN 0.351 nan 8.270 nan 0.000 0.424 309 A N -0.007 122.825 122.820 0.020 0.000 1.902 309 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 309 A C 1.906 179.412 177.584 -0.131 0.000 1.181 309 A CA 1.240 53.225 52.037 -0.088 0.000 0.623 309 A CB -0.803 18.086 19.000 -0.185 0.000 0.818 309 A HN 0.283 nan 8.150 nan 0.000 0.443 310 F N 0.440 120.402 119.950 0.021 0.000 2.206 310 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 310 F C 2.064 177.863 175.800 -0.001 0.000 1.090 310 F CA 1.450 59.450 58.000 -0.001 0.000 1.323 310 F CB -0.307 38.678 39.000 -0.025 0.000 1.028 310 F HN 0.180 nan 8.300 nan 0.000 0.492 311 D N 0.245 120.743 120.400 0.163 0.000 2.123 311 D HA -0.190 4.449 4.640 -0.000 0.000 0.196 311 D C 2.345 178.721 176.300 0.126 0.000 0.992 311 D CA 1.515 55.582 54.000 0.112 0.000 0.833 311 D CB -0.631 40.226 40.800 0.094 0.000 0.954 311 D HN 0.227 nan 8.370 nan 0.000 0.455 312 A N 0.426 123.333 122.820 0.144 0.000 1.972 312 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 312 A C 2.173 179.975 177.584 0.363 0.000 1.169 312 A CA 1.687 53.877 52.037 0.256 0.000 0.635 312 A CB -0.434 18.725 19.000 0.266 0.000 0.810 312 A HN 0.261 nan 8.150 nan 0.000 0.446 313 V N -4.121 115.892 119.914 0.166 0.000 3.596 313 V HA 0.547 4.667 4.120 -0.000 0.000 0.289 313 V C 1.198 177.060 176.094 -0.387 0.000 1.336 313 V CA 0.590 62.919 62.300 0.049 0.000 1.137 313 V CB -0.810 31.035 31.823 0.037 0.000 0.966 313 V HN 1.459 nan 8.190 nan 0.000 0.428 314 G N 0.010 108.625 108.800 -0.308 0.000 2.136 314 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 314 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 314 G C -0.050 174.762 174.900 -0.147 0.000 0.989 314 G CA 0.047 44.952 45.100 -0.326 0.000 0.682 314 G HN 0.886 nan 8.290 nan 0.000 0.522 315 V N 0.487 120.366 119.914 -0.059 0.000 2.347 315 V HA 0.653 4.773 4.120 -0.000 0.000 0.280 315 V C 0.360 176.435 176.094 -0.032 0.000 1.021 315 V CA -0.508 61.743 62.300 -0.081 0.000 0.847 315 V CB 1.542 33.441 31.823 0.127 0.000 0.990 315 V HN 0.276 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.335 120.400 -0.108 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.243 56.287 -0.074 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