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 3do0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.099 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 1 I CB 0.000 37.789 38.000 -0.352 0.000 1.214 2 T N 2.222 116.754 114.554 -0.036 0.000 2.856 2 T HA 0.816 5.166 4.350 -0.000 0.000 0.292 2 T C 0.249 174.939 174.700 -0.017 0.000 0.980 2 T CA 0.334 62.429 62.100 -0.010 0.000 1.091 2 T CB 1.074 69.938 68.868 -0.006 0.000 0.936 2 T HN 1.244 nan 8.240 nan 0.000 0.503 3 G N 1.834 110.639 108.800 0.010 0.000 2.364 3 G HA2 0.517 4.477 3.960 -0.000 0.000 0.286 3 G HA3 0.517 4.477 3.960 -0.000 0.000 0.286 3 G C -1.298 173.639 174.900 0.062 0.000 1.241 3 G CA -0.761 44.352 45.100 0.022 0.000 0.887 3 G HN 0.685 nan 8.290 nan 0.000 0.484 4 T N 0.710 115.331 114.554 0.111 0.000 2.856 4 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 4 T C 0.013 174.795 174.700 0.136 0.000 1.008 4 T CA -0.376 61.796 62.100 0.119 0.000 0.997 4 T CB 1.601 70.554 68.868 0.141 0.000 0.992 4 T HN 0.542 nan 8.240 nan 0.000 0.454 5 S N 2.213 117.972 115.700 0.098 0.000 2.531 5 S HA 0.470 4.940 4.470 -0.000 0.000 0.279 5 S C 0.497 175.169 174.600 0.121 0.000 1.305 5 S CA -0.414 57.842 58.200 0.094 0.000 1.058 5 S CB 0.670 63.899 63.200 0.049 0.000 0.899 5 S HN 0.825 nan 8.310 nan 0.000 0.493 6 T N 1.647 116.294 114.554 0.155 0.000 2.831 6 T HA 0.670 5.019 4.350 -0.000 0.000 0.287 6 T C -1.496 173.283 174.700 0.131 0.000 1.070 6 T CA -0.616 61.586 62.100 0.170 0.000 1.010 6 T CB 1.093 70.141 68.868 0.299 0.000 1.264 6 T HN 0.287 nan 8.240 nan 0.000 0.532 7 V N 1.896 121.872 119.914 0.103 0.000 2.482 7 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 7 V C 0.805 176.931 176.094 0.052 0.000 1.026 7 V CA -0.455 61.887 62.300 0.070 0.000 0.856 7 V CB 1.125 32.976 31.823 0.048 0.000 1.001 7 V HN 1.119 nan 8.190 nan 0.000 0.424 8 G N 2.368 111.207 108.800 0.065 0.000 2.642 8 G HA2 0.747 4.707 3.960 -0.000 0.000 0.291 8 G HA3 0.747 4.707 3.960 -0.000 0.000 0.291 8 G C -1.193 173.732 174.900 0.043 0.000 1.345 8 G CA -0.742 44.405 45.100 0.079 0.000 1.043 8 G HN 0.752 nan 8.290 nan 0.000 0.528 9 V N -1.134 118.807 119.914 0.044 0.000 2.971 9 V HA 0.920 5.040 4.120 -0.000 0.000 0.309 9 V C 0.106 176.000 176.094 -0.333 0.000 1.130 9 V CA 0.586 62.847 62.300 -0.065 0.000 0.964 9 V CB 1.787 33.638 31.823 0.048 0.000 1.029 9 V HN 1.615 nan 8.190 nan 0.000 0.427 10 G N 4.324 112.845 108.800 -0.465 0.000 2.634 10 G HA2 0.660 4.620 3.960 -0.000 0.000 0.309 10 G HA3 0.660 4.620 3.960 -0.000 0.000 0.309 10 G C -1.815 172.849 174.900 -0.393 0.000 1.299 10 G CA -0.943 43.666 45.100 -0.818 0.000 0.798 10 G HN 0.814 nan 8.290 nan 0.000 0.490 11 R N -0.830 119.537 120.500 -0.221 0.000 2.599 11 R HA 0.625 4.965 4.340 -0.000 0.000 0.295 11 R C 0.500 176.745 176.300 -0.093 0.000 0.963 11 R CA 0.008 56.101 56.100 -0.011 0.000 0.883 11 R CB 1.743 32.175 30.300 0.221 0.000 1.171 11 R HN 0.881 nan 8.270 nan 0.000 0.450 12 G N 0.671 109.401 108.800 -0.117 0.000 2.543 12 G HA2 0.173 4.133 3.960 -0.000 0.000 0.290 12 G HA3 0.173 4.133 3.960 -0.000 0.000 0.290 12 G C 0.698 175.564 174.900 -0.056 0.000 1.310 12 G CA -0.620 44.395 45.100 -0.141 0.000 1.025 12 G HN 0.427 nan 8.290 nan 0.000 0.502 13 V N -0.069 119.819 119.914 -0.044 0.000 2.469 13 V HA -0.117 4.003 4.120 -0.000 0.000 0.251 13 V C 2.382 178.492 176.094 0.026 0.000 1.064 13 V CA 1.350 63.651 62.300 0.002 0.000 1.066 13 V CB -0.514 31.315 31.823 0.010 0.000 0.667 13 V HN 0.446 nan 8.190 nan 0.000 0.461 14 L N 0.044 121.282 121.223 0.025 0.000 2.611 14 L HA 0.324 4.664 4.340 -0.000 0.000 0.229 14 L C 1.657 178.539 176.870 0.020 0.000 1.137 14 L CA 0.752 55.609 54.840 0.028 0.000 0.901 14 L CB -0.389 41.691 42.059 0.034 0.000 1.098 14 L HN 0.545 nan 8.230 nan 0.000 0.456 15 G N 0.804 109.615 108.800 0.019 0.000 2.143 15 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 15 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 15 G C -0.036 174.875 174.900 0.019 0.000 0.981 15 G CA 0.307 45.424 45.100 0.028 0.000 0.665 15 G HN 0.554 nan 8.290 nan 0.000 0.528 16 D N 0.150 120.545 120.400 -0.007 0.000 2.304 16 D HA 0.408 5.048 4.640 -0.000 0.000 0.250 16 D C 0.218 176.486 176.300 -0.053 0.000 1.107 16 D CA -0.351 53.632 54.000 -0.030 0.000 0.885 16 D CB 1.172 41.944 40.800 -0.047 0.000 1.192 16 D HN 0.436 nan 8.370 nan 0.000 0.436 17 Q N 1.331 121.116 119.800 -0.025 0.000 2.261 17 Q HA 0.272 4.612 4.340 -0.000 0.000 0.252 17 Q C -0.549 175.384 176.000 -0.113 0.000 0.915 17 Q CA -0.650 55.152 55.803 -0.002 0.000 0.915 17 Q CB 0.813 29.611 28.738 0.099 0.000 1.204 17 Q HN 0.595 nan 8.270 nan 0.000 0.421 18 K N 2.239 122.531 120.400 -0.179 0.000 2.551 18 K HA 0.384 4.704 4.320 -0.000 0.000 0.269 18 K C -1.348 175.151 176.600 -0.168 0.000 0.949 18 K CA -0.933 55.191 56.287 -0.270 0.000 0.849 18 K CB 0.946 33.023 32.500 -0.703 0.000 1.411 18 K HN 0.458 nan 8.250 nan 0.000 0.432 19 N N 1.744 120.410 118.700 -0.056 0.000 2.530 19 N HA 0.452 5.192 4.740 -0.000 0.000 0.277 19 N C -0.166 175.391 175.510 0.079 0.000 1.168 19 N CA -0.328 52.730 53.050 0.014 0.000 0.979 19 N CB 0.687 39.204 38.487 0.049 0.000 1.141 19 N HN 0.592 nan 8.380 nan 0.000 0.459 20 I N -1.884 118.699 120.570 0.022 0.000 2.619 20 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 20 I C -0.783 175.352 176.117 0.031 0.000 1.100 20 I CA -1.125 60.200 61.300 0.043 0.000 1.043 20 I CB 1.885 39.833 38.000 -0.087 0.000 1.239 20 I HN 0.139 nan 8.210 nan 0.000 0.420 21 N N 3.566 122.302 118.700 0.061 0.000 2.475 21 N HA 0.392 5.132 4.740 -0.000 0.000 0.267 21 N C -0.156 175.419 175.510 0.109 0.000 1.169 21 N CA 0.159 53.246 53.050 0.063 0.000 0.947 21 N CB 0.984 39.474 38.487 0.005 0.000 1.061 21 N HN 0.841 nan 8.380 nan 0.000 0.466 22 T N -1.552 113.062 114.554 0.100 0.000 2.858 22 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 22 T C -0.414 174.395 174.700 0.182 0.000 1.052 22 T CA -0.859 61.321 62.100 0.133 0.000 1.009 22 T CB 1.635 70.635 68.868 0.220 0.000 1.241 22 T HN 0.185 nan 8.240 nan 0.000 0.542 23 T N 1.401 116.099 114.554 0.241 0.000 2.848 23 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 23 T C -1.839 173.049 174.700 0.314 0.000 0.995 23 T CA -0.457 61.782 62.100 0.232 0.000 0.970 23 T CB 0.877 69.830 68.868 0.140 0.000 0.976 23 T HN 0.625 nan 8.240 nan 0.000 0.441 24 Y N 2.404 122.770 120.300 0.111 0.000 2.326 24 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 24 Y C 0.057 175.950 175.900 -0.011 0.000 1.023 24 Y CA -0.487 57.566 58.100 -0.077 0.000 1.143 24 Y CB 1.139 39.467 38.460 -0.220 0.000 1.183 24 Y HN 0.594 nan 8.280 nan 0.000 0.485 25 S N 4.679 119.853 115.700 -0.877 0.000 2.333 25 S HA 0.344 4.814 4.470 -0.000 0.000 0.208 25 S C 0.009 174.259 174.600 -0.583 0.000 0.911 25 S CA 0.254 58.039 58.200 -0.691 0.000 1.075 25 S CB -0.327 62.759 63.200 -0.190 0.000 1.293 25 S HN 1.039 nan 8.310 nan 0.000 0.396 26 T N 2.253 116.260 114.554 -0.912 0.000 13.097 26 T HA -0.264 4.086 4.350 -0.000 0.000 0.418 26 T C 0.052 174.451 174.700 -0.501 0.000 1.446 26 T CA 2.087 63.895 62.100 -0.487 0.000 2.371 26 T CB -1.605 67.122 68.868 -0.235 0.000 2.810 26 T HN 0.681 nan 8.240 nan 0.000 0.655 27 Y N -0.008 120.076 120.300 -0.360 0.000 2.488 27 Y HA 0.606 5.156 4.550 -0.000 0.000 0.325 27 Y C 0.015 175.626 175.900 -0.483 0.000 1.204 27 Y CA -1.120 56.744 58.100 -0.392 0.000 1.229 27 Y CB 0.709 38.809 38.460 -0.600 0.000 1.274 27 Y HN 0.252 nan 8.280 nan 0.000 0.493 28 Y N 0.905 121.254 120.300 0.083 0.000 2.367 28 Y HA 0.316 4.866 4.550 -0.000 0.000 0.342 28 Y C -0.994 174.920 175.900 0.025 0.000 0.979 28 Y CA -0.744 57.458 58.100 0.171 0.000 1.161 28 Y CB 0.107 38.721 38.460 0.257 0.000 1.155 28 Y HN 0.377 nan 8.280 nan 0.000 0.503 29 Y N 2.465 122.952 120.300 0.312 0.000 2.361 29 Y HA 0.340 4.890 4.550 -0.000 0.000 0.332 29 Y C 0.130 176.083 175.900 0.089 0.000 1.101 29 Y CA -1.137 57.085 58.100 0.203 0.000 1.137 29 Y CB 1.019 39.537 38.460 0.097 0.000 1.207 29 Y HN 0.427 nan 8.280 nan 0.000 0.463 30 L N 3.976 125.273 121.223 0.123 0.000 2.505 30 L HA 0.046 4.386 4.340 -0.000 0.000 0.275 30 L C -0.141 176.604 176.870 -0.208 0.000 1.264 30 L CA 0.595 55.203 54.840 -0.387 0.000 1.148 30 L CB -0.525 41.153 42.059 -0.636 0.000 1.377 30 L HN 0.589 nan 8.230 nan 0.000 0.442 31 Q N 2.029 121.784 119.800 -0.075 0.000 2.295 31 Q HA 0.162 4.502 4.340 -0.000 0.000 0.259 31 Q C -1.390 174.544 176.000 -0.110 0.000 0.966 31 Q CA -0.701 54.999 55.803 -0.171 0.000 0.763 31 Q CB 1.922 30.544 28.738 -0.192 0.000 1.283 31 Q HN 0.308 nan 8.270 nan 0.000 0.445 32 D N 3.044 123.351 120.400 -0.155 0.000 2.396 32 D HA 0.181 4.821 4.640 -0.000 0.000 0.225 32 D C -0.230 175.923 176.300 -0.246 0.000 1.121 32 D CA -0.172 53.739 54.000 -0.149 0.000 0.853 32 D CB 0.839 41.491 40.800 -0.247 0.000 1.043 32 D HN 0.651 nan 8.370 nan 0.000 0.500 33 N N 1.238 119.843 118.700 -0.159 0.000 2.398 33 N HA -0.054 4.685 4.740 -0.000 0.000 0.188 33 N C 1.392 176.833 175.510 -0.116 0.000 1.122 33 N CA 0.540 53.510 53.050 -0.132 0.000 0.866 33 N CB 0.441 38.890 38.487 -0.064 0.000 0.970 33 N HN 0.479 nan 8.380 nan 0.000 0.462 34 T N -1.998 112.475 114.554 -0.135 0.000 3.088 34 T HA 0.126 4.476 4.350 -0.000 0.000 0.259 34 T C 0.736 175.319 174.700 -0.195 0.000 1.122 34 T CA 0.178 62.204 62.100 -0.123 0.000 1.095 34 T CB 0.143 68.954 68.868 -0.094 0.000 0.930 34 T HN -0.013 nan 8.240 nan 0.000 0.508 35 R N 1.092 121.392 120.500 -0.333 0.000 2.320 35 R HA 0.553 4.892 4.340 -0.000 0.000 0.319 35 R C 1.120 177.102 176.300 -0.530 0.000 0.969 35 R CA -0.044 55.655 56.100 -0.669 0.000 0.857 35 R CB 1.221 30.870 30.300 -1.085 0.000 1.160 35 R HN 0.403 nan 8.270 nan 0.000 0.491 36 G N 2.853 111.511 108.800 -0.237 0.000 2.582 36 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.288 36 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.288 36 G C 0.302 175.189 174.900 -0.021 0.000 1.247 36 G CA 0.183 45.272 45.100 -0.018 0.000 0.972 36 G HN 0.622 nan 8.290 nan 0.000 0.557 37 N N 3.038 121.759 118.700 0.035 0.000 2.434 37 N HA 0.418 5.158 4.740 -0.000 0.000 0.196 37 N C 0.992 176.615 175.510 0.190 0.000 1.183 37 N CA 1.806 54.912 53.050 0.094 0.000 0.849 37 N CB -0.035 38.514 38.487 0.104 0.000 0.992 37 N HN 1.931 nan 8.380 nan 0.000 0.460 38 G N 0.144 108.973 108.800 0.048 0.000 2.539 38 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 38 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 38 G C -1.187 173.674 174.900 -0.064 0.000 1.258 38 G CA -0.953 44.078 45.100 -0.115 0.000 0.846 38 G HN 0.100 nan 8.290 nan 0.000 0.647 39 I N 0.624 120.992 120.570 -0.336 0.000 2.389 39 I HA 0.571 4.741 4.170 -0.000 0.000 0.288 39 I C -0.561 175.440 176.117 -0.194 0.000 0.999 39 I CA -0.608 60.614 61.300 -0.129 0.000 1.129 39 I CB 1.397 39.235 38.000 -0.270 0.000 1.288 39 I HN 0.350 nan 8.210 nan 0.000 0.444 40 F N 3.369 123.421 119.950 0.170 0.000 2.507 40 F HA 0.521 5.048 4.527 0.000 0.000 0.325 40 F C 0.207 176.102 175.800 0.158 0.000 1.116 40 F CA -0.690 57.387 58.000 0.129 0.000 0.930 40 F CB 2.279 41.338 39.000 0.098 0.000 1.146 40 F HN 0.221 nan 8.300 nan 0.000 0.447 41 T N 2.288 116.948 114.554 0.177 0.000 2.841 41 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 41 T C -1.352 173.406 174.700 0.097 0.000 1.000 41 T CA -0.723 61.504 62.100 0.211 0.000 0.977 41 T CB 0.963 69.912 68.868 0.135 0.000 0.979 41 T HN 0.269 nan 8.240 nan 0.000 0.446 42 Y N 0.681 121.167 120.300 0.310 0.000 2.524 42 Y HA 0.467 5.017 4.550 -0.000 0.000 0.344 42 Y C 0.114 176.264 175.900 0.415 0.000 1.012 42 Y CA -1.308 56.990 58.100 0.329 0.000 1.068 42 Y CB 1.288 39.875 38.460 0.211 0.000 1.249 42 Y HN 0.481 nan 8.280 nan 0.000 0.468 43 D N 1.190 121.905 120.400 0.525 0.000 2.313 43 D HA 0.378 5.018 4.640 -0.000 0.000 0.239 43 D C 0.303 176.763 176.300 0.266 0.000 1.142 43 D CA 0.030 54.265 54.000 0.392 0.000 0.847 43 D CB 1.598 42.405 40.800 0.012 0.000 1.082 43 D HN 0.698 nan 8.370 nan 0.000 0.480 44 A N 3.968 126.951 122.820 0.272 0.000 2.251 44 A HA 0.034 4.354 4.320 -0.000 0.000 0.209 44 A C 0.950 178.601 177.584 0.111 0.000 1.187 44 A CA 0.109 52.264 52.037 0.196 0.000 0.823 44 A CB -0.365 18.789 19.000 0.258 0.000 0.846 44 A HN 0.761 nan 8.150 nan 0.000 0.486 45 K N -2.223 118.208 120.400 0.052 0.000 3.035 45 K HA -0.291 4.029 4.320 -0.000 0.000 0.262 45 K C -0.413 176.104 176.600 -0.137 0.000 1.024 45 K CA 0.742 56.944 56.287 -0.142 0.000 0.748 45 K CB -2.229 30.224 32.500 -0.078 0.000 1.247 45 K HN 0.605 nan 8.250 nan 0.000 0.482 46 Y N -3.484 116.908 120.300 0.154 0.000 4.907 46 Y HA -0.337 4.213 4.550 -0.000 0.000 0.246 46 Y C 0.704 176.592 175.900 -0.019 0.000 0.968 46 Y CA 1.042 59.190 58.100 0.081 0.000 1.961 46 Y CB -1.648 36.855 38.460 0.072 0.000 1.487 46 Y HN 0.271 nan 8.280 nan 0.000 0.575 47 R N 0.005 120.548 120.500 0.072 0.000 2.700 47 R HA 0.663 5.003 4.340 -0.000 0.000 0.253 47 R C 1.323 177.521 176.300 -0.171 0.000 1.091 47 R CA 0.248 56.332 56.100 -0.027 0.000 1.104 47 R CB 0.396 30.700 30.300 0.007 0.000 1.202 47 R HN 0.231 nan 8.270 nan 0.000 0.532 48 T N -3.873 110.567 114.554 -0.189 0.000 3.092 48 T HA 0.031 4.381 4.350 -0.000 0.000 0.258 48 T C 0.529 175.265 174.700 0.059 0.000 1.031 48 T CA -0.420 61.545 62.100 -0.225 0.000 0.925 48 T CB -0.232 68.454 68.868 -0.303 0.000 1.036 48 T HN 0.606 nan 8.240 nan 0.000 0.544 49 T N 1.848 116.422 114.554 0.033 0.000 2.814 49 T HA 0.624 4.973 4.350 -0.000 0.000 0.297 49 T C -0.155 174.581 174.700 0.059 0.000 0.956 49 T CA -0.720 61.405 62.100 0.042 0.000 1.123 49 T CB 0.591 69.469 68.868 0.017 0.000 0.902 49 T HN 0.297 nan 8.240 nan 0.000 0.528 50 L N 4.824 126.065 121.223 0.029 0.000 2.333 50 L HA 0.448 4.788 4.340 -0.000 0.000 0.269 50 L C -1.020 175.786 176.870 -0.108 0.000 1.010 50 L CA -2.484 52.339 54.840 -0.029 0.000 0.818 50 L CB 2.255 44.284 42.059 -0.049 0.000 1.306 50 L HN 0.468 nan 8.230 nan 0.000 0.430 51 P HA 0.105 nan 4.420 nan 0.000 0.236 51 P C 0.603 177.840 177.300 -0.106 0.000 1.177 51 P CA 0.805 63.707 63.100 -0.331 0.000 0.773 51 P CB 0.731 31.856 31.700 -0.959 0.000 0.878 52 G N 0.583 109.378 108.800 -0.008 0.000 2.482 52 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.214 52 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.214 52 G C -0.672 174.357 174.900 0.215 0.000 1.271 52 G CA -0.142 45.027 45.100 0.115 0.000 0.944 52 G HN 0.519 nan 8.290 nan 0.000 0.568 53 S N -0.438 115.407 115.700 0.241 0.000 2.451 53 S HA 0.653 5.123 4.470 -0.000 0.000 0.301 53 S C -0.013 174.755 174.600 0.281 0.000 1.116 53 S CA -0.273 58.066 58.200 0.231 0.000 1.093 53 S CB 1.932 65.173 63.200 0.068 0.000 1.017 53 S HN 1.816 nan 8.310 nan 0.000 0.482 54 L N 4.325 125.675 121.223 0.211 0.000 2.615 54 L HA 0.082 4.422 4.340 -0.000 0.000 0.284 54 L C 0.168 177.131 176.870 0.155 0.000 1.237 54 L CA 0.166 54.964 54.840 -0.071 0.000 0.905 54 L CB -0.098 41.915 42.059 -0.076 0.000 1.149 54 L HN 0.873 nan 8.230 nan 0.000 0.499 55 W N 7.150 128.447 121.300 -0.005 0.000 2.381 55 W HA 0.441 5.101 4.660 -0.000 0.000 0.321 55 W C -0.554 175.998 176.519 0.055 0.000 1.407 55 W CA -0.306 57.067 57.345 0.047 0.000 1.274 55 W CB 0.593 30.059 29.460 0.011 0.000 1.310 55 W HN 0.739 nan 8.180 nan 0.000 0.551 56 A N 5.762 128.466 122.820 -0.193 0.000 2.350 56 A HA 0.466 4.786 4.320 -0.000 0.000 0.324 56 A C -1.187 176.262 177.584 -0.225 0.000 1.118 56 A CA -0.562 51.234 52.037 -0.402 0.000 0.783 56 A CB 1.633 20.102 19.000 -0.884 0.000 1.236 56 A HN 0.602 nan 8.150 nan 0.000 0.457 57 D N 1.573 121.982 120.400 0.015 0.000 2.934 57 D HA 0.495 5.135 4.640 -0.000 0.000 0.230 57 D C 0.689 177.146 176.300 0.261 0.000 1.204 57 D CA 0.141 54.197 54.000 0.093 0.000 0.873 57 D CB 2.384 43.128 40.800 -0.094 0.000 1.645 57 D HN 0.447 nan 8.370 nan 0.000 0.502 58 A N 2.988 125.940 122.820 0.220 0.000 1.968 58 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 58 A C 1.150 178.876 177.584 0.236 0.000 1.169 58 A CA 1.749 53.931 52.037 0.241 0.000 0.638 58 A CB -0.016 19.065 19.000 0.136 0.000 0.812 58 A HN 0.649 nan 8.150 nan 0.000 0.446 59 D N -4.044 116.374 120.400 0.029 0.000 2.500 59 D HA 0.065 4.705 4.640 -0.000 0.000 0.217 59 D C 0.350 176.352 176.300 -0.498 0.000 1.159 59 D CA 0.188 54.112 54.000 -0.126 0.000 0.828 59 D CB -0.647 40.100 40.800 -0.089 0.000 1.039 59 D HN 0.118 nan 8.370 nan 0.000 0.512 60 N N 0.207 118.516 118.700 -0.651 0.000 2.782 60 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 60 N C -1.183 174.075 175.510 -0.420 0.000 1.101 60 N CA 0.800 53.460 53.050 -0.650 0.000 0.764 60 N CB -1.088 36.757 38.487 -1.070 0.000 1.122 60 N HN 0.559 nan 8.380 nan 0.000 0.561 61 Q N -0.541 118.919 119.800 -0.566 0.000 2.330 61 Q HA 0.432 4.772 4.340 -0.000 0.000 0.269 61 Q C -0.742 174.887 176.000 -0.619 0.000 1.022 61 Q CA -0.449 55.139 55.803 -0.357 0.000 0.796 61 Q CB 0.876 29.610 28.738 -0.006 0.000 1.271 61 Q HN 0.217 nan 8.270 nan 0.000 0.450 62 F N 1.998 121.618 119.950 -0.550 0.000 2.530 62 F HA 0.323 4.850 4.527 -0.000 0.000 0.318 62 F C -0.115 175.402 175.800 -0.471 0.000 1.356 62 F CA -0.368 57.407 58.000 -0.375 0.000 1.135 62 F CB 0.276 39.068 39.000 -0.347 0.000 1.315 62 F HN 0.544 nan 8.300 nan 0.000 0.549 63 F N 0.436 120.442 119.950 0.092 0.000 2.678 63 F HA 0.429 4.956 4.527 -0.000 0.000 0.305 63 F C 1.434 177.285 175.800 0.085 0.000 1.090 63 F CA -0.549 57.493 58.000 0.070 0.000 1.272 63 F CB -0.295 38.724 39.000 0.031 0.000 1.060 63 F HN 0.168 nan 8.300 nan 0.000 0.576 64 A N 0.345 123.312 122.820 0.244 0.000 2.386 64 A HA 0.338 4.658 4.320 -0.000 0.000 0.248 64 A C 1.641 179.368 177.584 0.238 0.000 1.082 64 A CA 0.412 52.588 52.037 0.232 0.000 0.789 64 A CB 0.207 19.353 19.000 0.245 0.000 1.025 64 A HN 0.350 nan 8.150 nan 0.000 0.490 65 S N 1.079 116.913 115.700 0.223 0.000 2.383 65 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 65 S C 1.691 176.466 174.600 0.292 0.000 1.030 65 S CA 1.906 60.236 58.200 0.217 0.000 1.002 65 S CB -0.781 62.532 63.200 0.187 0.000 0.829 65 S HN 0.834 nan 8.310 nan 0.000 0.467 66 Y N 2.818 123.264 120.300 0.244 0.000 2.333 66 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 66 Y C 1.576 177.789 175.900 0.521 0.000 1.144 66 Y CA 1.777 60.096 58.100 0.365 0.000 1.228 66 Y CB -0.404 38.202 38.460 0.243 0.000 0.985 66 Y HN 0.270 nan 8.280 nan 0.000 0.542 67 D N -0.434 120.209 120.400 0.405 0.000 2.234 67 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 67 D C 2.286 178.509 176.300 -0.129 0.000 0.962 67 D CA 1.029 55.141 54.000 0.186 0.000 0.855 67 D CB -0.503 40.451 40.800 0.258 0.000 0.951 67 D HN 0.432 nan 8.370 nan 0.000 0.500 68 A N 1.914 124.716 122.820 -0.030 0.000 1.873 68 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 68 A C -0.172 177.284 177.584 -0.214 0.000 1.193 68 A CA 1.623 53.601 52.037 -0.099 0.000 0.629 68 A CB -1.607 17.389 19.000 -0.007 0.000 0.826 68 A HN 0.199 nan 8.150 nan 0.000 0.447 69 P HA -0.078 nan 4.420 nan 0.000 0.218 69 P C 1.655 178.694 177.300 -0.435 0.000 1.149 69 P CA 1.795 64.695 63.100 -0.334 0.000 0.817 69 P CB -0.120 31.324 31.700 -0.426 0.000 0.785 70 A N -0.480 121.982 122.820 -0.596 0.000 1.873 70 A HA -0.146 4.173 4.320 -0.000 0.000 0.215 70 A C 2.329 179.546 177.584 -0.611 0.000 1.186 70 A CA 1.738 53.319 52.037 -0.760 0.000 0.616 70 A CB -1.722 16.262 19.000 -1.693 0.000 0.823 70 A HN 0.004 nan 8.150 nan 0.000 0.442 71 V N 0.795 120.359 119.914 -0.583 0.000 2.282 71 V HA -0.306 3.813 4.120 -0.000 0.000 0.249 71 V C 2.229 178.099 176.094 -0.373 0.000 1.057 71 V CA 2.524 64.536 62.300 -0.481 0.000 1.032 71 V CB -0.808 30.772 31.823 -0.405 0.000 0.645 71 V HN 0.513 nan 8.190 nan 0.000 0.447 72 D N -0.134 120.038 120.400 -0.380 0.000 2.123 72 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 72 D C 2.244 178.353 176.300 -0.318 0.000 0.976 72 D CA 1.499 55.229 54.000 -0.450 0.000 0.831 72 D CB -0.390 40.247 40.800 -0.272 0.000 0.974 72 D HN 0.414 nan 8.370 nan 0.000 0.469 73 A N 0.388 123.031 122.820 -0.295 0.000 1.908 73 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 73 A C 2.071 179.625 177.584 -0.050 0.000 1.181 73 A CA 2.033 53.923 52.037 -0.244 0.000 0.627 73 A CB -0.890 17.937 19.000 -0.288 0.000 0.818 73 A HN 0.299 nan 8.150 nan 0.000 0.445 74 H N -2.557 116.396 119.070 -0.194 0.000 2.299 74 H HA -0.141 4.415 4.556 -0.000 0.000 0.302 74 H C 1.889 177.138 175.328 -0.132 0.000 1.078 74 H CA 2.176 58.129 56.048 -0.158 0.000 1.323 74 H CB -0.460 29.141 29.762 -0.268 0.000 1.381 74 H HN 0.542 nan 8.280 nan 0.000 0.498 75 Y N -0.344 119.806 120.300 -0.249 0.000 2.097 75 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 75 Y C 1.774 177.560 175.900 -0.189 0.000 1.152 75 Y CA 1.938 59.855 58.100 -0.306 0.000 1.136 75 Y CB -0.417 37.764 38.460 -0.466 0.000 0.975 75 Y HN 0.266 nan 8.280 nan 0.000 0.498 76 Y N -0.615 119.721 120.300 0.059 0.000 2.373 76 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 76 Y C 2.493 178.392 175.900 -0.001 0.000 1.129 76 Y CA 0.387 58.505 58.100 0.028 0.000 1.226 76 Y CB -1.330 37.161 38.460 0.052 0.000 1.000 76 Y HN 0.239 nan 8.280 nan 0.000 0.549 77 A N 0.274 123.167 122.820 0.122 0.000 1.902 77 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 77 A C 2.673 180.291 177.584 0.057 0.000 1.181 77 A CA 1.847 53.950 52.037 0.110 0.000 0.623 77 A CB -1.411 17.645 19.000 0.093 0.000 0.818 77 A HN 0.442 nan 8.150 nan 0.000 0.443 78 G N -0.448 108.287 108.800 -0.108 0.000 2.446 78 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 78 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 78 G C 1.523 176.415 174.900 -0.013 0.000 1.168 78 G CA 1.352 46.367 45.100 -0.142 0.000 0.771 78 G HN 0.340 nan 8.290 nan 0.000 0.551 79 V N 1.065 120.948 119.914 -0.052 0.000 2.332 79 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 79 V C 3.159 179.356 176.094 0.172 0.000 1.055 79 V CA 2.414 64.768 62.300 0.091 0.000 1.038 79 V CB -1.080 30.830 31.823 0.145 0.000 0.651 79 V HN 0.406 nan 8.190 nan 0.000 0.450 80 T N -0.894 113.760 114.554 0.167 0.000 2.746 80 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 80 T C 1.753 176.614 174.700 0.268 0.000 1.039 80 T CA 2.054 64.267 62.100 0.188 0.000 1.142 80 T CB -0.428 68.567 68.868 0.211 0.000 0.866 80 T HN 0.572 nan 8.240 nan 0.000 0.444 81 Y N 2.511 122.891 120.300 0.133 0.000 2.114 81 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 81 Y C 1.981 177.914 175.900 0.054 0.000 1.165 81 Y CA 1.675 59.837 58.100 0.103 0.000 1.148 81 Y CB -0.458 38.021 38.460 0.032 0.000 0.972 81 Y HN 0.146 nan 8.280 nan 0.000 0.504 82 D N -0.989 119.554 120.400 0.237 0.000 2.117 82 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 82 D C 1.958 178.158 176.300 -0.168 0.000 0.982 82 D CA 1.654 55.724 54.000 0.117 0.000 0.828 82 D CB -1.019 39.916 40.800 0.225 0.000 0.967 82 D HN 0.518 nan 8.370 nan 0.000 0.464 83 Y N 0.697 120.711 120.300 -0.476 0.000 2.040 83 Y HA -0.374 4.176 4.550 -0.000 0.000 0.275 83 Y C 2.167 177.705 175.900 -0.604 0.000 1.171 83 Y CA 1.763 59.297 58.100 -0.943 0.000 1.123 83 Y CB -0.714 37.230 38.460 -0.859 0.000 0.963 83 Y HN -0.037 nan 8.280 nan 0.000 0.493 84 Y N 0.572 120.645 120.300 -0.378 0.000 2.224 84 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 84 Y C 2.682 178.283 175.900 -0.498 0.000 1.146 84 Y CA 2.007 59.847 58.100 -0.433 0.000 1.182 84 Y CB -0.494 37.808 38.460 -0.264 0.000 0.983 84 Y HN 0.177 nan 8.280 nan 0.000 0.524 85 K N -0.024 120.164 120.400 -0.354 0.000 2.031 85 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 85 K C 1.588 178.020 176.600 -0.280 0.000 1.049 85 K CA 1.532 57.619 56.287 -0.332 0.000 0.939 85 K CB -0.032 32.254 32.500 -0.357 0.000 0.717 85 K HN 0.214 nan 8.250 nan 0.000 0.438 86 N N 0.190 118.714 118.700 -0.293 0.000 2.300 86 N HA -0.081 4.659 4.740 -0.000 0.000 0.179 86 N C 1.723 177.028 175.510 -0.341 0.000 1.016 86 N CA 0.914 53.829 53.050 -0.225 0.000 0.876 86 N CB 0.156 38.593 38.487 -0.082 0.000 0.979 86 N HN 0.039 nan 8.380 nan 0.000 0.432 87 V N 0.271 119.811 119.914 -0.623 0.000 2.575 87 V HA -0.017 4.103 4.120 -0.000 0.000 0.242 87 V C 1.164 176.716 176.094 -0.903 0.000 1.045 87 V CA 1.053 62.854 62.300 -0.830 0.000 1.065 87 V CB -0.228 30.828 31.823 -1.280 0.000 0.717 87 V HN 0.343 nan 8.190 nan 0.000 0.467 88 H N -0.745 117.959 119.070 -0.611 0.000 2.784 88 H HA 0.257 4.813 4.556 -0.000 0.000 0.273 88 H C 0.828 175.901 175.328 -0.425 0.000 1.112 88 H CA 0.127 55.789 56.048 -0.643 0.000 1.162 88 H CB 0.069 29.115 29.762 -1.195 0.000 1.586 88 H HN 0.441 nan 8.280 nan 0.000 0.548 89 N N 1.707 120.260 118.700 -0.246 0.000 2.716 89 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 89 N C -0.285 175.143 175.510 -0.136 0.000 1.033 89 N CA 0.303 53.254 53.050 -0.164 0.000 0.727 89 N CB -0.766 37.656 38.487 -0.108 0.000 0.950 89 N HN 0.396 nan 8.380 nan 0.000 0.541 90 R N 0.740 121.136 120.500 -0.172 0.000 2.387 90 R HA 0.429 4.769 4.340 -0.000 0.000 0.314 90 R C -0.554 175.596 176.300 -0.251 0.000 0.958 90 R CA -0.725 55.286 56.100 -0.149 0.000 0.846 90 R CB 0.648 30.888 30.300 -0.099 0.000 1.147 90 R HN 0.228 nan 8.270 nan 0.000 0.447 91 L N 4.361 125.447 121.223 -0.228 0.000 2.270 91 L HA 0.244 4.584 4.340 -0.000 0.000 0.286 91 L C 0.464 177.179 176.870 -0.257 0.000 1.059 91 L CA -0.093 54.590 54.840 -0.262 0.000 0.839 91 L CB 0.954 42.944 42.059 -0.115 0.000 1.221 91 L HN 0.956 nan 8.230 nan 0.000 0.431 92 S N 1.787 117.279 115.700 -0.346 0.000 3.538 92 S HA -0.299 4.171 4.470 -0.000 0.000 0.640 92 S C 0.925 175.326 174.600 -0.333 0.000 2.388 92 S CA 1.180 59.265 58.200 -0.192 0.000 2.560 92 S CB -0.348 62.792 63.200 -0.100 0.000 0.328 92 S HN 0.724 nan 8.310 nan 0.000 1.791 93 Y N 0.889 121.018 120.300 -0.286 0.000 2.352 93 Y HA 0.116 4.666 4.550 -0.000 0.000 0.292 93 Y C 1.890 177.495 175.900 -0.491 0.000 1.136 93 Y CA 1.375 59.218 58.100 -0.428 0.000 1.227 93 Y CB -0.603 37.596 38.460 -0.435 0.000 0.991 93 Y HN 0.632 nan 8.280 nan 0.000 0.545 94 D N -0.475 119.402 120.400 -0.873 0.000 2.339 94 D HA 0.123 4.763 4.640 -0.000 0.000 0.217 94 D C 1.858 177.952 176.300 -0.343 0.000 1.050 94 D CA 0.566 54.106 54.000 -0.767 0.000 0.856 94 D CB -0.143 40.044 40.800 -1.023 0.000 0.922 94 D HN 0.541 nan 8.370 nan 0.000 0.518 95 G N 0.959 109.577 108.800 -0.304 0.000 2.184 95 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.264 95 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.264 95 G C 0.576 175.386 174.900 -0.151 0.000 0.975 95 G CA 0.377 45.368 45.100 -0.181 0.000 0.642 95 G HN 0.526 nan 8.290 nan 0.000 0.536 96 N N 0.499 119.084 118.700 -0.191 0.000 2.497 96 N HA 0.243 4.983 4.740 -0.000 0.000 0.284 96 N C 0.588 176.025 175.510 -0.121 0.000 1.459 96 N CA 0.262 53.235 53.050 -0.128 0.000 0.899 96 N CB -0.580 37.847 38.487 -0.100 0.000 1.316 96 N HN 0.421 nan 8.380 nan 0.000 0.500 97 N N -0.485 118.145 118.700 -0.117 0.000 2.725 97 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 97 N C -0.568 174.893 175.510 -0.081 0.000 1.103 97 N CA 0.346 53.382 53.050 -0.024 0.000 0.707 97 N CB -0.696 37.814 38.487 0.038 0.000 1.043 97 N HN 0.412 nan 8.380 nan 0.000 0.553 98 A N 0.354 123.013 122.820 -0.269 0.000 2.561 98 A HA 0.459 4.779 4.320 -0.000 0.000 0.234 98 A C 1.019 178.557 177.584 -0.076 0.000 1.055 98 A CA 0.520 52.388 52.037 -0.283 0.000 0.756 98 A CB 0.271 18.849 19.000 -0.703 0.000 0.986 98 A HN 0.524 nan 8.150 nan 0.000 0.505 99 A N 2.181 125.060 122.820 0.097 0.000 2.511 99 A HA 0.453 4.773 4.320 -0.000 0.000 0.242 99 A C 0.124 177.951 177.584 0.405 0.000 1.069 99 A CA 0.104 52.309 52.037 0.280 0.000 0.763 99 A CB -0.245 18.922 19.000 0.279 0.000 1.001 99 A HN 0.731 nan 8.150 nan 0.000 0.498 100 I N 2.936 123.778 120.570 0.452 0.000 2.321 100 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 100 I C 0.374 176.782 176.117 0.485 0.000 0.998 100 I CA -0.070 61.524 61.300 0.491 0.000 1.227 100 I CB 1.066 39.297 38.000 0.385 0.000 1.368 100 I HN 0.657 nan 8.210 nan 0.000 0.466 101 R N 4.522 125.283 120.500 0.436 0.000 2.562 101 R HA 0.683 5.023 4.340 -0.000 0.000 0.298 101 R C -1.011 175.497 176.300 0.348 0.000 0.961 101 R CA -0.654 55.710 56.100 0.440 0.000 0.881 101 R CB 2.228 32.715 30.300 0.312 0.000 1.159 101 R HN 0.524 nan 8.270 nan 0.000 0.450 102 S N 0.598 116.551 115.700 0.421 0.000 2.548 102 S HA 0.492 4.962 4.470 -0.000 0.000 0.286 102 S C -0.851 173.976 174.600 0.377 0.000 1.098 102 S CA -0.783 57.624 58.200 0.345 0.000 0.930 102 S CB 2.247 65.704 63.200 0.428 0.000 1.070 102 S HN 0.458 nan 8.310 nan 0.000 0.480 103 S N 1.524 117.363 115.700 0.232 0.000 2.500 103 S HA 0.749 5.219 4.470 -0.000 0.000 0.301 103 S C -0.165 174.585 174.600 0.250 0.000 1.092 103 S CA -0.757 57.589 58.200 0.244 0.000 1.030 103 S CB 1.456 64.721 63.200 0.108 0.000 1.031 103 S HN 0.712 nan 8.310 nan 0.000 0.483 104 V N 0.171 120.235 119.914 0.249 0.000 3.166 104 V HA 0.676 4.796 4.120 -0.000 0.000 0.317 104 V C 0.006 176.202 176.094 0.170 0.000 1.136 104 V CA -0.769 61.610 62.300 0.131 0.000 1.035 104 V CB 0.846 32.586 31.823 -0.138 0.000 1.110 104 V HN 0.994 nan 8.190 nan 0.000 0.450 105 H N -1.389 117.800 119.070 0.198 0.000 2.791 105 H HA -0.212 4.344 4.556 -0.000 0.000 0.302 105 H C -0.476 175.011 175.328 0.265 0.000 1.198 105 H CA 1.188 57.354 56.048 0.197 0.000 1.145 105 H CB -1.729 28.016 29.762 -0.027 0.000 1.385 105 H HN 0.941 nan 8.280 nan 0.000 0.409 106 Y N 1.301 121.735 120.300 0.223 0.000 2.436 106 Y HA 0.318 4.868 4.550 -0.000 0.000 0.336 106 Y C 1.123 177.120 175.900 0.161 0.000 1.049 106 Y CA 1.198 59.376 58.100 0.130 0.000 1.294 106 Y CB 0.548 39.013 38.460 0.008 0.000 1.179 106 Y HN 0.504 nan 8.280 nan 0.000 0.520 107 S N 3.537 119.058 115.700 -0.298 0.000 3.443 107 S HA -0.264 4.206 4.470 -0.000 0.000 0.635 107 S C -0.880 173.785 174.600 0.108 0.000 2.555 107 S CA 0.758 58.827 58.200 -0.218 0.000 2.778 107 S CB -0.589 62.327 63.200 -0.475 0.000 0.331 107 S HN 0.875 nan 8.310 nan 0.000 1.765 108 Q N 0.371 120.215 119.800 0.073 0.000 2.331 108 Q HA 0.506 4.846 4.340 -0.000 0.000 0.267 108 Q C 0.657 176.727 176.000 0.115 0.000 1.006 108 Q CA 0.005 55.842 55.803 0.057 0.000 0.818 108 Q CB 1.492 30.212 28.738 -0.029 0.000 1.276 108 Q HN 1.635 nan 8.270 nan 0.000 0.450 109 G N 2.239 111.117 108.800 0.129 0.000 2.341 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.292 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.292 109 G C -0.579 174.446 174.900 0.209 0.000 1.021 109 G CA 0.364 45.552 45.100 0.147 0.000 0.905 109 G HN 0.626 nan 8.290 nan 0.000 0.508 110 Y N 0.961 121.342 120.300 0.135 0.000 2.436 110 Y HA 0.401 4.951 4.550 -0.000 0.000 0.343 110 Y C 0.643 176.629 175.900 0.142 0.000 1.008 110 Y CA -1.299 56.895 58.100 0.157 0.000 1.241 110 Y CB 0.567 39.166 38.460 0.231 0.000 1.153 110 Y HN 0.146 nan 8.280 nan 0.000 0.521 111 N N 6.121 124.610 118.700 -0.353 0.000 3.052 111 N HA 0.073 4.813 4.740 -0.000 0.000 0.302 111 N C -0.819 174.353 175.510 -0.563 0.000 1.332 111 N CA 0.152 53.062 53.050 -0.234 0.000 1.129 111 N CB -0.506 38.046 38.487 0.108 0.000 1.436 111 N HN 0.635 nan 8.380 nan 0.000 0.536 112 N N -0.231 118.044 118.700 -0.709 0.000 3.261 112 N HA 0.607 5.346 4.740 -0.000 0.000 0.248 112 N C -1.863 173.611 175.510 -0.060 0.000 1.498 112 N CA -0.378 52.390 53.050 -0.470 0.000 0.884 112 N CB 1.652 39.894 38.487 -0.408 0.000 1.428 112 N HN 0.087 nan 8.380 nan 0.000 0.517 113 A N 0.152 123.007 122.820 0.059 0.000 2.604 113 A HA 0.794 5.114 4.320 -0.000 0.000 0.295 113 A C -1.886 175.773 177.584 0.125 0.000 1.067 113 A CA -0.549 51.474 52.037 -0.024 0.000 0.683 113 A CB 0.859 19.813 19.000 -0.076 0.000 1.281 113 A HN 0.643 nan 8.150 nan 0.000 0.407 114 F N -1.943 117.922 119.950 -0.142 0.000 2.719 114 F HA 0.693 5.220 4.527 -0.000 0.000 0.309 114 F C -1.144 174.654 175.800 -0.003 0.000 1.138 114 F CA -1.314 56.676 58.000 -0.016 0.000 0.943 114 F CB 1.017 39.987 39.000 -0.050 0.000 1.304 114 F HN 0.821 nan 8.300 nan 0.000 0.445 115 W N 4.946 126.334 121.300 0.148 0.000 2.331 115 W HA 0.298 4.958 4.660 -0.000 0.000 0.306 115 W C -0.468 176.131 176.519 0.134 0.000 1.162 115 W CA -0.539 56.845 57.345 0.066 0.000 1.232 115 W CB 1.639 31.191 29.460 0.153 0.000 1.235 115 W HN 0.845 nan 8.180 nan 0.000 0.479 116 N N 4.108 122.467 118.700 -0.568 0.000 2.268 116 N HA 0.132 4.871 4.740 -0.000 0.000 0.204 116 N C 1.113 176.276 175.510 -0.578 0.000 1.124 116 N CA 0.497 53.326 53.050 -0.370 0.000 0.838 116 N CB 0.305 38.714 38.487 -0.130 0.000 0.994 116 N HN 0.785 nan 8.380 nan 0.000 0.489 117 G N -0.827 107.326 108.800 -1.077 0.000 2.258 117 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.233 117 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.233 117 G C 0.903 175.500 174.900 -0.504 0.000 1.006 117 G CA 0.447 45.266 45.100 -0.469 0.000 0.620 117 G HN 0.450 nan 8.290 nan 0.000 0.511 118 S N -0.260 114.938 115.700 -0.836 0.000 2.619 118 S HA 0.402 4.872 4.470 -0.000 0.000 0.238 118 S C 0.500 174.670 174.600 -0.716 0.000 1.068 118 S CA 1.102 58.989 58.200 -0.521 0.000 0.926 118 S CB 0.683 63.715 63.200 -0.280 0.000 0.864 118 S HN 1.199 nan 8.310 nan 0.000 0.493 119 Q N -0.402 118.738 119.800 -1.100 0.000 2.685 119 Q HA 0.544 4.884 4.340 -0.000 0.000 0.301 119 Q C -1.526 174.220 176.000 -0.423 0.000 0.924 119 Q CA -1.082 54.397 55.803 -0.540 0.000 0.755 119 Q CB 0.640 29.219 28.738 -0.266 0.000 1.470 119 Q HN -0.073 nan 8.270 nan 0.000 0.434 120 M N 1.461 121.045 119.600 -0.028 0.000 2.235 120 M HA 0.499 4.979 4.480 -0.000 0.000 0.351 120 M C -0.892 175.126 176.300 -0.469 0.000 1.178 120 M CA -0.518 54.695 55.300 -0.145 0.000 1.143 120 M CB 1.275 33.912 32.600 0.063 0.000 1.530 120 M HN 0.587 nan 8.290 nan 0.000 0.461 121 V N 4.327 123.685 119.914 -0.926 0.000 2.623 121 V HA 0.444 4.563 4.120 -0.000 0.000 0.304 121 V C -1.506 173.951 176.094 -1.062 0.000 1.054 121 V CA -0.768 60.904 62.300 -1.046 0.000 0.882 121 V CB 1.963 32.758 31.823 -1.714 0.000 1.002 121 V HN 0.707 nan 8.190 nan 0.000 0.424 122 Y N 1.906 122.059 120.300 -0.245 0.000 2.361 122 Y HA 0.712 5.262 4.550 -0.000 0.000 0.337 122 Y C 0.863 176.832 175.900 0.116 0.000 0.965 122 Y CA -0.526 57.532 58.100 -0.068 0.000 1.091 122 Y CB 2.104 40.536 38.460 -0.046 0.000 1.182 122 Y HN 0.766 nan 8.280 nan 0.000 0.450 123 G N 1.108 110.151 108.800 0.405 0.000 2.634 123 G HA2 0.074 4.034 3.960 -0.000 0.000 0.255 123 G HA3 0.074 4.034 3.960 -0.000 0.000 0.255 123 G C 0.165 175.234 174.900 0.283 0.000 1.205 123 G CA -0.410 44.980 45.100 0.483 0.000 0.884 123 G HN 0.707 nan 8.290 nan 0.000 0.549 124 D N -0.130 120.447 120.400 0.295 0.000 2.349 124 D HA 0.203 4.843 4.640 -0.000 0.000 0.215 124 D C 1.660 178.080 176.300 0.200 0.000 1.016 124 D CA 1.230 55.371 54.000 0.235 0.000 0.870 124 D CB 0.174 41.168 40.800 0.324 0.000 0.917 124 D HN 0.894 nan 8.370 nan 0.000 0.524 125 G N 2.231 111.147 108.800 0.193 0.000 2.846 125 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.660 125 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.660 125 G C 0.151 175.156 174.900 0.175 0.000 1.464 125 G CA 0.065 45.288 45.100 0.204 0.000 0.891 125 G HN 0.211 nan 8.290 nan 0.000 0.552 126 D N -0.606 119.887 120.400 0.154 0.000 2.328 126 D HA 0.396 5.035 4.640 -0.000 0.000 0.221 126 D C 1.856 178.202 176.300 0.077 0.000 1.072 126 D CA 1.049 55.110 54.000 0.102 0.000 0.850 126 D CB -0.173 40.675 40.800 0.080 0.000 0.922 126 D HN 2.173 nan 8.370 nan 0.000 0.516 127 G N -0.000 108.854 108.800 0.090 0.000 2.205 127 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 127 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 127 G C 1.124 176.032 174.900 0.013 0.000 0.980 127 G CA 0.677 45.812 45.100 0.058 0.000 0.632 127 G HN 0.387 nan 8.290 nan 0.000 0.533 128 Q N -0.897 118.901 119.800 -0.005 0.000 2.606 128 Q HA 0.136 4.476 4.340 -0.000 0.000 0.215 128 Q C 2.474 178.382 176.000 -0.153 0.000 0.908 128 Q CA 1.604 57.367 55.803 -0.065 0.000 0.908 128 Q CB -0.696 28.012 28.738 -0.050 0.000 1.120 128 Q HN 0.421 nan 8.270 nan 0.000 0.628 129 T N 0.472 114.950 114.554 -0.126 0.000 2.896 129 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 129 T C 0.073 174.505 174.700 -0.446 0.000 1.050 129 T CA 0.989 62.920 62.100 -0.283 0.000 1.140 129 T CB 0.026 68.854 68.868 -0.067 0.000 0.877 129 T HN -0.048 nan 8.240 nan 0.000 0.457 130 F N -0.110 119.823 119.950 -0.028 0.000 2.613 130 F HA 0.544 5.071 4.527 -0.000 0.000 0.310 130 F C -0.270 175.546 175.800 0.027 0.000 1.085 130 F CA -1.984 56.031 58.000 0.025 0.000 0.945 130 F CB 1.501 40.541 39.000 0.067 0.000 1.298 130 F HN -0.050 nan 8.300 nan 0.000 0.455 131 I N -0.377 120.355 120.570 0.270 0.000 3.062 131 I HA 0.664 4.834 4.170 -0.000 0.000 0.318 131 I C -2.630 173.602 176.117 0.192 0.000 1.026 131 I CA -2.817 58.595 61.300 0.187 0.000 1.096 131 I CB 0.974 39.048 38.000 0.122 0.000 1.348 131 I HN 0.237 nan 8.210 nan 0.000 0.543 132 P HA 0.015 nan 4.420 nan 0.000 0.260 132 P C 0.167 177.502 177.300 0.058 0.000 1.172 132 P CA 0.257 63.407 63.100 0.084 0.000 0.760 132 P CB 0.403 32.118 31.700 0.026 0.000 0.773 133 L N 3.068 124.322 121.223 0.052 0.000 2.291 133 L HA -0.126 4.214 4.340 -0.000 0.000 0.214 133 L C 2.176 179.059 176.870 0.022 0.000 1.120 133 L CA 1.666 56.532 54.840 0.042 0.000 0.799 133 L CB -0.982 41.063 42.059 -0.024 0.000 0.925 133 L HN 0.370 nan 8.230 nan 0.000 0.446 134 S N -1.122 114.469 115.700 -0.182 0.000 2.507 134 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 134 S C 2.066 176.624 174.600 -0.071 0.000 0.988 134 S CA 0.607 58.528 58.200 -0.465 0.000 0.944 134 S CB -0.845 61.844 63.200 -0.851 0.000 0.762 134 S HN 0.391 nan 8.310 nan 0.000 0.526 135 G N 1.225 110.026 108.800 0.001 0.000 2.535 135 G HA2 0.279 4.239 3.960 -0.000 0.000 0.218 135 G HA3 0.279 4.239 3.960 -0.000 0.000 0.218 135 G C 0.540 175.508 174.900 0.114 0.000 1.122 135 G CA 0.284 45.447 45.100 0.105 0.000 0.769 135 G HN 0.728 nan 8.290 nan 0.000 0.549 136 G N -0.315 108.501 108.800 0.027 0.000 2.335 136 G HA2 0.444 4.404 3.960 -0.000 0.000 0.314 136 G HA3 0.444 4.404 3.960 -0.000 0.000 0.314 136 G C 0.677 175.417 174.900 -0.267 0.000 1.129 136 G CA -0.696 44.354 45.100 -0.083 0.000 0.912 136 G HN 0.128 nan 8.290 nan 0.000 0.443 137 I N 1.804 122.027 120.570 -0.579 0.000 2.315 137 I HA -0.132 4.037 4.170 -0.000 0.000 0.248 137 I C 2.245 178.190 176.117 -0.287 0.000 1.117 137 I CA 1.702 62.547 61.300 -0.759 0.000 1.404 137 I CB 0.178 37.637 38.000 -0.901 0.000 1.071 137 I HN 0.606 nan 8.210 nan 0.000 0.419 138 D N 0.437 120.720 120.400 -0.196 0.000 2.144 138 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 138 D C 2.069 178.378 176.300 0.014 0.000 0.978 138 D CA 1.300 55.249 54.000 -0.085 0.000 0.833 138 D CB -0.995 39.755 40.800 -0.082 0.000 0.961 138 D HN 0.295 nan 8.370 nan 0.000 0.470 139 V N 0.767 120.685 119.914 0.006 0.000 2.261 139 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 139 V C 2.859 179.070 176.094 0.194 0.000 1.047 139 V CA 1.499 63.843 62.300 0.073 0.000 1.015 139 V CB -0.572 31.295 31.823 0.072 0.000 0.642 139 V HN 0.137 nan 8.190 nan 0.000 0.446 140 V N 0.410 120.434 119.914 0.184 0.000 2.287 140 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 140 V C 2.706 178.941 176.094 0.235 0.000 1.053 140 V CA 2.210 64.686 62.300 0.294 0.000 1.027 140 V CB -1.198 30.768 31.823 0.239 0.000 0.646 140 V HN 0.568 nan 8.190 nan 0.000 0.447 141 A N -0.847 122.056 122.820 0.139 0.000 1.969 141 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 141 A C 2.070 179.739 177.584 0.142 0.000 1.169 141 A CA 2.010 54.120 52.037 0.122 0.000 0.635 141 A CB -0.861 18.150 19.000 0.018 0.000 0.810 141 A HN 0.794 nan 8.150 nan 0.000 0.445 142 H N -0.179 118.915 119.070 0.040 0.000 2.290 142 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 142 H C 1.976 177.283 175.328 -0.035 0.000 1.087 142 H CA 1.944 57.990 56.048 -0.004 0.000 1.291 142 H CB 0.126 29.901 29.762 0.022 0.000 1.369 142 H HN 0.395 nan 8.280 nan 0.000 0.492 143 E N 0.394 120.797 120.200 0.338 0.000 2.047 143 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 143 E C 2.366 179.054 176.600 0.147 0.000 0.987 143 E CA 0.660 57.270 56.400 0.350 0.000 0.799 143 E CB -0.528 29.347 29.700 0.292 0.000 0.752 143 E HN 0.409 nan 8.360 nan 0.000 0.449 144 L N 1.385 122.662 121.223 0.090 0.000 2.131 144 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 144 L C 2.044 178.793 176.870 -0.201 0.000 1.092 144 L CA 1.713 56.512 54.840 -0.068 0.000 0.759 144 L CB -0.830 41.282 42.059 0.089 0.000 0.903 144 L HN 0.034 nan 8.230 nan 0.000 0.435 145 T N -1.707 112.791 114.554 -0.092 0.000 2.867 145 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 145 T C 1.703 176.273 174.700 -0.217 0.000 1.057 145 T CA 1.089 63.123 62.100 -0.110 0.000 1.136 145 T CB -0.368 68.522 68.868 0.038 0.000 0.874 145 T HN 0.410 nan 8.240 nan 0.000 0.466 146 H N 1.275 120.226 119.070 -0.197 0.000 2.390 146 H HA 0.018 4.574 4.556 -0.000 0.000 0.298 146 H C 2.540 177.568 175.328 -0.501 0.000 1.106 146 H CA 1.354 57.286 56.048 -0.194 0.000 1.297 146 H CB -0.603 29.197 29.762 0.064 0.000 1.375 146 H HN 0.415 nan 8.280 nan 0.000 0.509 147 A N 0.482 122.726 122.820 -0.961 0.000 1.877 147 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 147 A C 2.879 180.270 177.584 -0.321 0.000 1.186 147 A CA 1.617 52.941 52.037 -1.188 0.000 0.620 147 A CB -0.873 16.887 19.000 -2.067 0.000 0.822 147 A HN 0.217 nan 8.150 nan 0.000 0.443 148 V N -0.077 119.651 119.914 -0.309 0.000 2.282 148 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 148 V C 2.746 178.792 176.094 -0.080 0.000 1.057 148 V CA 2.615 64.789 62.300 -0.210 0.000 1.032 148 V CB -1.461 30.109 31.823 -0.423 0.000 0.645 148 V HN 0.611 nan 8.190 nan 0.000 0.447 149 T N -0.604 113.903 114.554 -0.079 0.000 2.684 149 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 149 T C 1.686 176.384 174.700 -0.004 0.000 1.036 149 T CA 1.740 63.822 62.100 -0.030 0.000 1.148 149 T CB -0.467 68.400 68.868 -0.002 0.000 0.863 149 T HN 0.458 nan 8.240 nan 0.000 0.436 150 D N 0.109 120.530 120.400 0.035 0.000 2.158 150 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 150 D C 1.345 177.625 176.300 -0.034 0.000 0.995 150 D CA 1.177 55.208 54.000 0.051 0.000 0.846 150 D CB -0.231 40.683 40.800 0.189 0.000 0.941 150 D HN 0.497 nan 8.370 nan 0.000 0.456 151 Y N -0.436 119.870 120.300 0.011 0.000 2.466 151 Y HA 0.073 4.623 4.550 -0.000 0.000 0.272 151 Y C 1.938 177.814 175.900 -0.040 0.000 1.169 151 Y CA 0.627 58.736 58.100 0.015 0.000 1.285 151 Y CB 0.325 38.811 38.460 0.045 0.000 1.078 151 Y HN 0.035 nan 8.280 nan 0.000 0.523 152 T N -4.769 109.806 114.554 0.035 0.000 2.995 152 T HA 0.337 4.687 4.350 -0.000 0.000 0.170 152 T C 2.100 176.766 174.700 -0.058 0.000 0.844 152 T CA 0.394 62.469 62.100 -0.042 0.000 1.137 152 T CB -0.734 68.066 68.868 -0.113 0.000 2.193 152 T HN -0.106 nan 8.240 nan 0.000 0.384 153 A N 1.110 123.892 122.820 -0.064 0.000 1.933 153 A HA 0.408 4.728 4.320 -0.000 0.000 0.218 153 A C 2.236 179.793 177.584 -0.045 0.000 1.175 153 A CA 1.817 53.824 52.037 -0.050 0.000 0.628 153 A CB -1.708 17.272 19.000 -0.034 0.000 0.814 153 A HN 2.019 nan 8.150 nan 0.000 0.444 154 G N -1.282 107.486 108.800 -0.052 0.000 2.179 154 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 154 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 154 G C 0.094 174.946 174.900 -0.079 0.000 1.010 154 G CA 0.218 45.282 45.100 -0.061 0.000 0.736 154 G HN 0.568 nan 8.290 nan 0.000 0.513 155 L N 0.075 121.243 121.223 -0.092 0.000 2.737 155 L HA 0.044 4.384 4.340 -0.000 0.000 0.279 155 L C 1.495 178.249 176.870 -0.193 0.000 1.200 155 L CA 0.087 54.864 54.840 -0.104 0.000 0.952 155 L CB 0.148 42.161 42.059 -0.076 0.000 1.240 155 L HN 0.214 nan 8.230 nan 0.000 0.486 156 I N 3.858 124.372 120.570 -0.094 0.000 2.710 156 I HA -0.150 4.020 4.170 -0.000 0.000 0.286 156 I C 0.223 176.311 176.117 -0.048 0.000 1.181 156 I CA 0.379 61.650 61.300 -0.048 0.000 1.430 156 I CB 0.159 38.169 38.000 0.016 0.000 1.367 156 I HN 0.364 nan 8.210 nan 0.000 0.577 157 Y N 6.033 126.350 120.300 0.027 0.000 3.028 157 Y HA 0.218 4.768 4.550 -0.000 0.000 0.381 157 Y C 0.542 176.457 175.900 0.025 0.000 1.139 157 Y CA 0.192 58.304 58.100 0.020 0.000 2.013 157 Y CB -0.401 38.057 38.460 -0.003 0.000 2.146 157 Y HN 0.508 nan 8.280 nan 0.000 0.412 158 Q N 0.977 120.858 119.800 0.134 0.000 2.386 158 Q HA 0.230 4.570 4.340 -0.000 0.000 0.274 158 Q C -0.594 175.450 176.000 0.073 0.000 1.011 158 Q CA -0.675 55.189 55.803 0.102 0.000 0.867 158 Q CB 1.287 30.075 28.738 0.082 0.000 1.409 158 Q HN 0.508 nan 8.270 nan 0.000 0.395 159 N N 1.128 119.868 118.700 0.066 0.000 1.202 159 N HA -0.306 4.434 4.740 -0.000 0.000 0.108 159 N C 0.510 176.032 175.510 0.020 0.000 0.816 159 N CA 1.712 54.778 53.050 0.027 0.000 0.848 159 N CB -0.586 37.899 38.487 -0.003 0.000 0.972 159 N HN 0.809 nan 8.380 nan 0.000 0.645 160 E N 0.411 120.579 120.200 -0.052 0.000 2.077 160 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 160 E C 1.842 178.542 176.600 0.168 0.000 0.989 160 E CA 1.601 57.948 56.400 -0.089 0.000 0.800 160 E CB -0.158 29.364 29.700 -0.296 0.000 0.746 160 E HN 0.427 nan 8.360 nan 0.000 0.452 161 S N 0.238 116.004 115.700 0.110 0.000 2.370 161 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 161 S C 2.026 176.687 174.600 0.102 0.000 1.033 161 S CA 1.157 59.424 58.200 0.110 0.000 1.011 161 S CB -0.452 62.778 63.200 0.051 0.000 0.852 161 S HN 0.484 nan 8.310 nan 0.000 0.457 162 G N 0.993 109.848 108.800 0.091 0.000 2.403 162 G HA2 0.048 4.008 3.960 -0.000 0.000 0.216 162 G HA3 0.048 4.008 3.960 -0.000 0.000 0.216 162 G C 1.535 176.511 174.900 0.127 0.000 1.154 162 G CA 0.773 45.924 45.100 0.085 0.000 0.784 162 G HN 0.566 nan 8.290 nan 0.000 0.538 163 A N 0.830 123.767 122.820 0.195 0.000 1.902 163 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 163 A C 2.371 180.123 177.584 0.280 0.000 1.181 163 A CA 1.202 53.404 52.037 0.275 0.000 0.623 163 A CB -0.341 18.929 19.000 0.450 0.000 0.818 163 A HN 0.367 nan 8.150 nan 0.000 0.443 164 I N -0.054 120.709 120.570 0.322 0.000 2.226 164 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 164 I C 2.518 178.724 176.117 0.147 0.000 1.100 164 I CA 1.296 62.725 61.300 0.215 0.000 1.374 164 I CB -0.460 37.675 38.000 0.227 0.000 1.057 164 I HN 0.411 nan 8.210 nan 0.000 0.413 165 N N 1.091 119.858 118.700 0.112 0.000 2.021 165 N HA -0.257 4.483 4.740 -0.000 0.000 0.198 165 N C 1.786 177.380 175.510 0.140 0.000 1.041 165 N CA 1.809 54.908 53.050 0.081 0.000 0.862 165 N CB -0.141 38.318 38.487 -0.047 0.000 1.048 165 N HN 0.244 nan 8.380 nan 0.000 0.427 166 E N 0.612 120.915 120.200 0.172 0.000 2.070 166 E HA -0.139 4.210 4.350 -0.000 0.000 0.197 166 E C 1.884 178.538 176.600 0.090 0.000 1.004 166 E CA 1.198 57.702 56.400 0.172 0.000 0.805 166 E CB -0.572 29.200 29.700 0.120 0.000 0.744 166 E HN 0.498 nan 8.360 nan 0.000 0.451 167 A N 1.401 124.277 122.820 0.094 0.000 1.902 167 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 167 A C 2.238 179.822 177.584 -0.001 0.000 1.181 167 A CA 1.086 53.155 52.037 0.053 0.000 0.623 167 A CB -0.488 18.540 19.000 0.046 0.000 0.818 167 A HN 0.158 nan 8.150 nan 0.000 0.443 168 I N 0.210 120.809 120.570 0.048 0.000 2.194 168 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 168 I C 2.555 178.702 176.117 0.049 0.000 1.093 168 I CA 1.881 63.240 61.300 0.099 0.000 1.355 168 I CB -1.396 36.732 38.000 0.214 0.000 1.046 168 I HN 0.239 nan 8.210 nan 0.000 0.413 169 S N 0.317 115.917 115.700 -0.166 0.000 2.383 169 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 169 S C 1.571 176.048 174.600 -0.206 0.000 1.026 169 S CA 1.057 58.992 58.200 -0.442 0.000 0.981 169 S CB -0.121 62.211 63.200 -1.446 0.000 0.818 169 S HN 0.417 nan 8.310 nan 0.000 0.472 170 D N 1.422 121.795 120.400 -0.045 0.000 2.117 170 D HA 0.004 4.644 4.640 -0.000 0.000 0.198 170 D C 1.836 178.126 176.300 -0.015 0.000 0.982 170 D CA 0.767 54.834 54.000 0.111 0.000 0.828 170 D CB -0.325 40.559 40.800 0.139 0.000 0.967 170 D HN 0.333 nan 8.370 nan 0.000 0.464 171 I N 0.035 120.528 120.570 -0.127 0.000 2.127 171 I HA -0.280 3.889 4.170 -0.000 0.000 0.241 171 I C 2.023 177.925 176.117 -0.358 0.000 1.075 171 I CA 1.026 62.140 61.300 -0.310 0.000 1.334 171 I CB -0.230 37.413 38.000 -0.594 0.000 1.040 171 I HN -0.092 nan 8.210 nan 0.000 0.405 172 F N 0.649 120.554 119.950 -0.075 0.000 2.325 172 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 172 F C 2.462 178.125 175.800 -0.229 0.000 1.090 172 F CA 1.041 58.961 58.000 -0.134 0.000 1.392 172 F CB -1.301 37.700 39.000 0.002 0.000 1.053 172 F HN -0.000 nan 8.300 nan 0.000 0.521 173 G N -0.682 108.125 108.800 0.012 0.000 2.418 173 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 173 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 173 G C 1.770 176.604 174.900 -0.110 0.000 1.158 173 G CA 1.507 46.593 45.100 -0.023 0.000 0.771 173 G HN 0.280 nan 8.290 nan 0.000 0.545 174 T N 1.371 115.852 114.554 -0.122 0.000 2.708 174 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 174 T C 2.442 177.054 174.700 -0.148 0.000 1.037 174 T CA 0.883 62.876 62.100 -0.178 0.000 1.146 174 T CB -0.219 68.508 68.868 -0.234 0.000 0.865 174 T HN 0.145 nan 8.240 nan 0.000 0.435 175 L N 0.793 121.889 121.223 -0.212 0.000 2.083 175 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 175 L C 2.651 179.330 176.870 -0.318 0.000 1.083 175 L CA 0.887 55.607 54.840 -0.199 0.000 0.752 175 L CB -0.771 41.208 42.059 -0.135 0.000 0.899 175 L HN 0.154 nan 8.230 nan 0.000 0.433 176 V N -0.025 119.556 119.914 -0.555 0.000 2.343 176 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 176 V C 2.493 178.517 176.094 -0.115 0.000 1.051 176 V CA 2.074 64.111 62.300 -0.439 0.000 1.036 176 V CB -0.499 31.085 31.823 -0.398 0.000 0.654 176 V HN 0.517 nan 8.190 nan 0.000 0.451 177 E N -0.433 119.672 120.200 -0.158 0.000 2.118 177 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 177 E C 2.050 178.537 176.600 -0.187 0.000 0.992 177 E CA 1.596 57.878 56.400 -0.196 0.000 0.804 177 E CB -0.157 29.369 29.700 -0.290 0.000 0.741 177 E HN 0.602 nan 8.360 nan 0.000 0.458 178 F N -0.638 119.216 119.950 -0.159 0.000 2.259 178 F HA -0.100 4.426 4.527 -0.000 0.000 0.298 178 F C 2.150 177.942 175.800 -0.014 0.000 1.088 178 F CA 1.169 59.102 58.000 -0.112 0.000 1.358 178 F CB -0.422 38.483 39.000 -0.159 0.000 1.040 178 F HN 0.164 nan 8.300 nan 0.000 0.505 179 Y N 0.564 120.916 120.300 0.086 0.000 2.224 179 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 179 Y C 2.242 178.176 175.900 0.057 0.000 1.146 179 Y CA 1.280 59.434 58.100 0.091 0.000 1.182 179 Y CB -0.507 38.043 38.460 0.150 0.000 0.983 179 Y HN -0.037 nan 8.280 nan 0.000 0.524 180 A N 0.103 122.947 122.820 0.040 0.000 2.119 180 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 180 A C 1.157 178.703 177.584 -0.064 0.000 1.153 180 A CA 0.959 52.976 52.037 -0.034 0.000 0.692 180 A CB -0.594 18.446 19.000 0.066 0.000 0.799 180 A HN 0.647 nan 8.150 nan 0.000 0.458 181 N N -1.376 117.286 118.700 -0.062 0.000 2.740 181 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 181 N C -0.130 175.336 175.510 -0.074 0.000 1.062 181 N CA 1.288 54.301 53.050 -0.062 0.000 0.704 181 N CB -1.401 37.059 38.487 -0.045 0.000 0.968 181 N HN 0.720 nan 8.380 nan 0.000 0.547 182 K N 1.298 121.636 120.400 -0.104 0.000 2.356 182 K HA 0.185 4.504 4.320 -0.000 0.000 0.243 182 K C -0.247 176.271 176.600 -0.138 0.000 1.072 182 K CA -0.414 55.822 56.287 -0.085 0.000 1.014 182 K CB -0.016 32.452 32.500 -0.053 0.000 1.523 182 K HN 0.185 nan 8.250 nan 0.000 0.455 183 N N 3.068 121.695 118.700 -0.121 0.000 2.686 183 N HA -0.137 4.603 4.740 -0.000 0.000 0.261 183 N C -2.491 172.871 175.510 -0.247 0.000 1.001 183 N CA 0.597 53.565 53.050 -0.137 0.000 0.764 183 N CB -0.726 37.705 38.487 -0.093 0.000 0.898 183 N HN 0.555 nan 8.380 nan 0.000 0.544 184 P HA 0.247 nan 4.420 nan 0.000 0.274 184 P C -0.078 176.780 177.300 -0.737 0.000 1.237 184 P CA 0.292 62.908 63.100 -0.806 0.000 0.793 184 P CB 0.859 31.721 31.700 -1.398 0.000 0.977 185 D N -1.002 118.936 120.400 -0.770 0.000 2.779 185 D HA 0.227 4.867 4.640 -0.000 0.000 0.331 185 D C -1.180 175.009 176.300 -0.185 0.000 1.331 185 D CA -0.595 53.250 54.000 -0.258 0.000 0.866 185 D CB -0.248 40.516 40.800 -0.060 0.000 1.409 185 D HN 0.234 nan 8.370 nan 0.000 0.486 186 W N 0.209 121.587 121.300 0.130 0.000 3.067 186 W HA 0.324 4.984 4.660 -0.000 0.000 0.417 186 W C -0.100 176.447 176.519 0.047 0.000 1.029 186 W CA -0.367 57.067 57.345 0.148 0.000 1.992 186 W CB 0.557 30.122 29.460 0.175 0.000 1.122 186 W HN 0.086 nan 8.180 nan 0.000 0.681 187 E N 0.751 121.044 120.200 0.155 0.000 2.232 187 E HA 0.382 4.732 4.350 -0.000 0.000 0.265 187 E C -0.144 176.475 176.600 0.033 0.000 1.001 187 E CA -0.712 55.750 56.400 0.103 0.000 0.870 187 E CB 2.149 31.904 29.700 0.091 0.000 1.175 187 E HN -0.208 nan 8.360 nan 0.000 0.407 188 I N 0.352 120.925 120.570 0.005 0.000 2.406 188 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 188 I C 1.107 177.185 176.117 -0.065 0.000 0.999 188 I CA -0.286 61.000 61.300 -0.024 0.000 1.124 188 I CB 0.501 38.498 38.000 -0.006 0.000 1.289 188 I HN 0.813 nan 8.210 nan 0.000 0.441 189 G N 5.200 113.982 108.800 -0.030 0.000 2.143 189 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 189 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 189 G C 0.969 175.904 174.900 0.060 0.000 0.981 189 G CA 0.514 45.632 45.100 0.029 0.000 0.665 189 G HN 0.755 nan 8.290 nan 0.000 0.528 190 E N 0.836 121.046 120.200 0.016 0.000 2.209 190 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 190 E C 1.260 177.891 176.600 0.052 0.000 0.993 190 E CA 1.646 58.071 56.400 0.040 0.000 0.819 190 E CB -0.357 29.355 29.700 0.020 0.000 0.745 190 E HN 0.426 nan 8.360 nan 0.000 0.477 191 D N 0.800 121.223 120.400 0.038 0.000 2.317 191 D HA -0.055 4.584 4.640 -0.000 0.000 0.211 191 D C 1.895 178.243 176.300 0.080 0.000 0.966 191 D CA 1.476 55.498 54.000 0.038 0.000 0.876 191 D CB 0.515 41.318 40.800 0.005 0.000 0.927 191 D HN 0.363 nan 8.370 nan 0.000 0.519 192 V N -2.964 117.037 119.914 0.146 0.000 3.604 192 V HA 0.235 4.355 4.120 -0.000 0.000 0.277 192 V C 0.283 176.547 176.094 0.283 0.000 1.399 192 V CA -0.559 61.883 62.300 0.237 0.000 1.034 192 V CB -0.578 31.427 31.823 0.302 0.000 0.824 192 V HN -0.110 nan 8.190 nan 0.000 0.439 193 Y N 3.814 124.096 120.300 -0.030 0.000 2.304 193 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 193 Y C 1.191 176.923 175.900 -0.280 0.000 1.123 193 Y CA 0.167 58.030 58.100 -0.394 0.000 1.218 193 Y CB 0.690 38.918 38.460 -0.387 0.000 1.207 193 Y HN 0.595 nan 8.280 nan 0.000 0.495 194 T N 5.259 119.279 114.554 -0.889 0.000 2.835 194 T HA -0.127 4.223 4.350 -0.000 0.000 0.469 194 T C -1.892 172.638 174.700 -0.284 0.000 0.780 194 T CA 0.115 61.838 62.100 -0.628 0.000 2.422 194 T CB -1.064 67.341 68.868 -0.772 0.000 1.640 194 T HN 0.681 nan 8.240 nan 0.000 0.525 195 P HA -0.018 nan 4.420 nan 0.000 0.223 195 P C 1.672 178.926 177.300 -0.077 0.000 1.144 195 P CA 1.416 64.467 63.100 -0.083 0.000 0.783 195 P CB -0.444 31.233 31.700 -0.039 0.000 0.771 196 G N -0.701 108.037 108.800 -0.103 0.000 2.920 196 G HA2 0.150 4.110 3.960 -0.000 0.000 0.208 196 G HA3 0.150 4.110 3.960 -0.000 0.000 0.208 196 G C 0.620 175.475 174.900 -0.075 0.000 1.159 196 G CA -0.023 45.031 45.100 -0.078 0.000 0.784 196 G HN 0.257 nan 8.290 nan 0.000 0.535 197 I N 1.652 122.164 120.570 -0.096 0.000 2.468 197 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 197 I C -0.085 176.006 176.117 -0.043 0.000 1.039 197 I CA -0.793 60.465 61.300 -0.071 0.000 1.074 197 I CB 2.146 40.089 38.000 -0.094 0.000 1.228 197 I HN 0.029 nan 8.210 nan 0.000 0.436 198 S N 3.722 119.413 115.700 -0.016 0.000 2.601 198 S HA 0.638 5.107 4.470 -0.000 0.000 0.271 198 S C 1.093 175.708 174.600 0.025 0.000 1.305 198 S CA 0.368 58.569 58.200 0.001 0.000 1.022 198 S CB 1.540 64.742 63.200 0.003 0.000 0.940 198 S HN 1.215 nan 8.310 nan 0.000 0.525 199 G N 1.426 110.250 108.800 0.039 0.000 2.179 199 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 199 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 199 G C -0.209 174.762 174.900 0.117 0.000 0.977 199 G CA 0.361 45.498 45.100 0.063 0.000 0.641 199 G HN 1.149 nan 8.290 nan 0.000 0.533 200 D N 0.229 120.710 120.400 0.135 0.000 2.549 200 D HA 0.804 5.444 4.640 -0.000 0.000 0.270 200 D C 0.506 176.894 176.300 0.147 0.000 1.181 200 D CA 0.153 54.291 54.000 0.228 0.000 1.070 200 D CB 1.289 42.228 40.800 0.232 0.000 1.154 200 D HN 1.126 nan 8.370 nan 0.000 0.602 201 S N -1.896 113.766 115.700 -0.064 0.000 2.655 201 S HA 0.235 4.705 4.470 -0.000 0.000 0.266 201 S C 0.139 174.182 174.600 -0.928 0.000 1.149 201 S CA -0.783 57.248 58.200 -0.281 0.000 0.818 201 S CB 0.558 63.674 63.200 -0.141 0.000 1.130 201 S HN 0.248 nan 8.310 nan 0.000 0.476 202 L N 0.670 121.379 121.223 -0.857 0.000 2.131 202 L HA 0.446 4.786 4.340 -0.000 0.000 0.206 202 L C 0.974 177.490 176.870 -0.592 0.000 1.087 202 L CA 1.621 55.927 54.840 -0.889 0.000 0.767 202 L CB -0.695 41.053 42.059 -0.519 0.000 0.917 202 L HN 0.701 nan 8.230 nan 0.000 0.441 203 R N -2.100 118.182 120.500 -0.363 0.000 2.643 203 R HA 0.382 4.722 4.340 -0.000 0.000 0.269 203 R C -1.202 175.162 176.300 0.107 0.000 1.037 203 R CA -0.400 55.670 56.100 -0.051 0.000 0.894 203 R CB 1.967 32.274 30.300 0.011 0.000 1.238 203 R HN -0.101 nan 8.270 nan 0.000 0.459 204 S N 1.778 117.625 115.700 0.246 0.000 2.473 204 S HA 0.371 4.841 4.470 -0.000 0.000 0.307 204 S C 0.690 175.341 174.600 0.085 0.000 1.094 204 S CA -0.603 57.705 58.200 0.181 0.000 1.070 204 S CB 1.273 64.564 63.200 0.151 0.000 1.019 204 S HN 0.649 nan 8.310 nan 0.000 0.480 205 M N 2.871 122.522 119.600 0.086 0.000 2.394 205 M HA 0.021 4.501 4.480 -0.000 0.000 0.266 205 M C 2.182 178.341 176.300 -0.235 0.000 1.098 205 M CA 0.779 56.106 55.300 0.045 0.000 1.149 205 M CB -0.323 32.438 32.600 0.268 0.000 1.369 205 M HN 0.782 nan 8.290 nan 0.000 0.450 206 S N -0.617 114.801 115.700 -0.469 0.000 2.428 206 S HA -0.075 4.394 4.470 -0.000 0.000 0.230 206 S C 0.610 174.812 174.600 -0.663 0.000 1.014 206 S CA 0.959 58.423 58.200 -1.228 0.000 0.957 206 S CB -0.105 62.319 63.200 -1.293 0.000 0.784 206 S HN 0.405 nan 8.310 nan 0.000 0.499 207 D N 0.929 121.129 120.400 -0.332 0.000 2.586 207 D HA 0.401 5.041 4.640 -0.000 0.000 0.254 207 D C -2.565 173.672 176.300 -0.106 0.000 1.248 207 D CA -2.057 51.818 54.000 -0.209 0.000 0.843 207 D CB 1.340 42.025 40.800 -0.192 0.000 1.332 207 D HN -0.088 nan 8.370 nan 0.000 0.523 208 P HA -0.076 nan 4.420 nan 0.000 0.219 208 P C 1.187 178.513 177.300 0.044 0.000 1.146 208 P CA 1.046 64.169 63.100 0.038 0.000 0.808 208 P CB 0.311 32.048 31.700 0.063 0.000 0.779 209 A N -0.094 122.739 122.820 0.021 0.000 2.067 209 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 209 A C 2.224 179.771 177.584 -0.062 0.000 1.158 209 A CA 1.499 53.549 52.037 0.021 0.000 0.661 209 A CB -1.147 17.882 19.000 0.049 0.000 0.801 209 A HN 0.136 nan 8.150 nan 0.000 0.452 210 K N -1.411 118.887 120.400 -0.170 0.000 2.127 210 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 210 K C 0.270 176.542 176.600 -0.546 0.000 1.047 210 K CA 1.892 57.936 56.287 -0.404 0.000 0.927 210 K CB -0.276 31.880 32.500 -0.573 0.000 0.716 210 K HN 0.559 nan 8.250 nan 0.000 0.450 211 Y N -0.983 119.319 120.300 0.005 0.000 2.720 211 Y HA 0.313 4.863 4.550 -0.000 0.000 0.268 211 Y C 0.913 176.819 175.900 0.010 0.000 1.142 211 Y CA -0.177 57.925 58.100 0.004 0.000 1.193 211 Y CB 1.186 39.637 38.460 -0.015 0.000 1.176 211 Y HN 0.268 nan 8.280 nan 0.000 0.542 212 G N -0.464 108.397 108.800 0.101 0.000 2.175 212 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 212 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 212 G C -0.249 174.705 174.900 0.089 0.000 0.982 212 G CA -0.101 45.049 45.100 0.084 0.000 0.641 212 G HN 0.263 nan 8.290 nan 0.000 0.527 213 D N 1.916 122.380 120.400 0.108 0.000 2.210 213 D HA 0.465 5.105 4.640 -0.000 0.000 0.249 213 D C -1.947 174.430 176.300 0.129 0.000 1.062 213 D CA -1.196 52.874 54.000 0.117 0.000 0.891 213 D CB 1.577 42.454 40.800 0.128 0.000 1.186 213 D HN 0.163 nan 8.370 nan 0.000 0.432 214 P HA 0.068 nan 4.420 nan 0.000 0.268 214 P C -0.177 177.249 177.300 0.210 0.000 1.205 214 P CA -0.170 63.039 63.100 0.182 0.000 0.771 214 P CB 0.787 32.596 31.700 0.181 0.000 0.858 215 D N -0.669 119.903 120.400 0.287 0.000 2.479 215 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 215 D C 0.130 176.759 176.300 0.548 0.000 1.177 215 D CA 0.138 54.360 54.000 0.370 0.000 0.830 215 D CB -0.228 40.818 40.800 0.410 0.000 1.014 215 D HN 0.412 nan 8.370 nan 0.000 0.503 216 H N -0.788 118.440 119.070 0.263 0.000 3.046 216 H HA 0.073 4.629 4.556 -0.000 0.000 0.363 216 H C -0.767 174.665 175.328 0.173 0.000 1.203 216 H CA -0.610 55.528 56.048 0.148 0.000 1.169 216 H CB 1.368 30.995 29.762 -0.224 0.000 1.851 216 H HN -0.161 nan 8.280 nan 0.000 0.546 217 Y N 3.013 123.200 120.300 -0.189 0.000 2.256 217 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 217 Y C 2.443 178.403 175.900 0.101 0.000 1.155 217 Y CA 2.437 60.547 58.100 0.017 0.000 1.203 217 Y CB 0.160 38.605 38.460 -0.025 0.000 0.980 217 Y HN 0.576 nan 8.280 nan 0.000 0.530 218 S N -0.739 115.143 115.700 0.302 0.000 2.474 218 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 218 S C 1.396 176.024 174.600 0.047 0.000 0.997 218 S CA 0.981 59.278 58.200 0.161 0.000 0.949 218 S CB -0.337 62.973 63.200 0.182 0.000 0.766 218 S HN 0.513 nan 8.310 nan 0.000 0.517 219 K N 1.563 122.011 120.400 0.081 0.000 2.397 219 K HA 0.156 4.476 4.320 -0.000 0.000 0.202 219 K C 0.396 177.027 176.600 0.052 0.000 1.022 219 K CA -0.367 55.959 56.287 0.065 0.000 1.141 219 K CB 0.263 32.830 32.500 0.111 0.000 0.857 219 K HN 0.571 nan 8.250 nan 0.000 0.514 220 R N 0.593 121.070 120.500 -0.039 0.000 2.679 220 R HA -0.014 4.326 4.340 -0.000 0.000 0.268 220 R C -0.590 175.713 176.300 0.005 0.000 1.044 220 R CA -0.350 55.719 56.100 -0.052 0.000 1.105 220 R CB 0.128 30.245 30.300 -0.305 0.000 0.989 220 R HN -0.042 nan 8.270 nan 0.000 0.447 221 Y N 2.628 122.903 120.300 -0.042 0.000 2.377 221 Y HA 0.063 4.613 4.550 -0.000 0.000 0.330 221 Y C 0.737 176.604 175.900 -0.055 0.000 1.108 221 Y CA 0.516 58.601 58.100 -0.024 0.000 1.308 221 Y CB 1.246 39.716 38.460 0.017 0.000 1.216 221 Y HN 0.857 nan 8.280 nan 0.000 0.518 222 T N 1.346 115.510 114.554 -0.650 0.000 3.044 222 T HA 0.386 4.736 4.350 -0.000 0.000 0.260 222 T C 0.844 175.176 174.700 -0.613 0.000 1.019 222 T CA 0.156 61.958 62.100 -0.497 0.000 0.921 222 T CB -0.228 68.466 68.868 -0.289 0.000 1.053 222 T HN 0.722 nan 8.240 nan 0.000 0.533 223 G N 1.534 109.612 108.800 -1.204 0.000 2.509 223 G HA2 0.413 4.373 3.960 -0.000 0.000 0.269 223 G HA3 0.413 4.373 3.960 -0.000 0.000 0.269 223 G C 0.967 175.729 174.900 -0.231 0.000 1.416 223 G CA 0.273 44.987 45.100 -0.644 0.000 1.052 223 G HN 0.337 nan 8.290 nan 0.000 0.542 224 T N -2.693 111.889 114.554 0.047 0.000 2.990 224 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 224 T C 0.983 175.806 174.700 0.205 0.000 1.041 224 T CA 0.029 62.195 62.100 0.111 0.000 1.010 224 T CB -0.035 68.868 68.868 0.059 0.000 1.003 224 T HN 0.469 nan 8.240 nan 0.000 0.499 225 Q N 1.738 121.721 119.800 0.306 0.000 2.479 225 Q HA 0.141 4.481 4.340 -0.000 0.000 0.267 225 Q C -0.021 176.087 176.000 0.179 0.000 1.071 225 Q CA 0.477 56.399 55.803 0.199 0.000 0.935 225 Q CB 0.039 28.856 28.738 0.131 0.000 1.295 225 Q HN 0.375 nan 8.270 nan 0.000 0.476 226 D N 1.134 121.601 120.400 0.112 0.000 2.689 226 D HA -0.242 4.398 4.640 -0.000 0.000 0.237 226 D C -1.034 175.363 176.300 0.161 0.000 1.148 226 D CA 1.180 55.262 54.000 0.136 0.000 0.656 226 D CB -1.680 39.191 40.800 0.117 0.000 1.050 226 D HN 0.881 nan 8.370 nan 0.000 0.426 227 N N -1.074 117.707 118.700 0.135 0.000 2.721 227 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 227 N C 0.851 176.441 175.510 0.133 0.000 1.072 227 N CA 1.459 54.582 53.050 0.121 0.000 0.710 227 N CB -1.195 37.362 38.487 0.118 0.000 0.993 227 N HN 0.936 nan 8.380 nan 0.000 0.547 228 G N -1.699 107.206 108.800 0.175 0.000 2.160 228 G HA2 0.102 4.062 3.960 -0.000 0.000 0.244 228 G HA3 0.102 4.062 3.960 -0.000 0.000 0.244 228 G C 0.814 175.870 174.900 0.260 0.000 1.022 228 G CA 0.569 45.778 45.100 0.181 0.000 0.741 228 G HN 1.585 nan 8.290 nan 0.000 0.508 229 G N -2.340 106.645 108.800 0.309 0.000 2.171 229 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.238 229 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.238 229 G C 1.692 176.699 174.900 0.179 0.000 1.039 229 G CA 1.408 46.670 45.100 0.271 0.000 0.759 229 G HN 2.153 nan 8.290 nan 0.000 0.501 230 V N -3.143 116.847 119.914 0.126 0.000 2.490 230 V HA -0.089 4.031 4.120 -0.000 0.000 0.250 230 V C 1.960 178.025 176.094 -0.049 0.000 1.061 230 V CA 2.562 64.884 62.300 0.037 0.000 1.064 230 V CB -0.666 31.143 31.823 -0.023 0.000 0.670 230 V HN 0.523 nan 8.190 nan 0.000 0.461 231 H N -0.820 118.343 119.070 0.155 0.000 2.539 231 H HA 0.456 5.012 4.556 -0.000 0.000 0.269 231 H C 1.637 177.027 175.328 0.104 0.000 0.980 231 H CA 0.840 56.970 56.048 0.137 0.000 1.152 231 H CB 0.180 30.003 29.762 0.101 0.000 1.407 231 H HN 0.440 nan 8.280 nan 0.000 0.564 232 I N -0.414 120.265 120.570 0.182 0.000 3.132 232 I HA -0.072 4.098 4.170 -0.000 0.000 0.255 232 I C 1.374 177.600 176.117 0.182 0.000 1.118 232 I CA 0.137 61.519 61.300 0.137 0.000 1.463 232 I CB 0.111 38.135 38.000 0.040 0.000 1.356 232 I HN 0.099 nan 8.210 nan 0.000 0.463 233 N N 1.308 120.141 118.700 0.222 0.000 2.520 233 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 233 N C 1.900 177.633 175.510 0.373 0.000 1.068 233 N CA 1.413 54.645 53.050 0.304 0.000 0.911 233 N CB -0.319 38.340 38.487 0.286 0.000 0.961 233 N HN 0.382 nan 8.380 nan 0.000 0.446 234 S N -0.269 115.593 115.700 0.269 0.000 2.419 234 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 234 S C 2.169 176.854 174.600 0.142 0.000 1.019 234 S CA 1.136 59.457 58.200 0.201 0.000 0.982 234 S CB -0.976 62.326 63.200 0.170 0.000 0.789 234 S HN 0.335 nan 8.310 nan 0.000 0.490 235 G N 2.086 110.980 108.800 0.157 0.000 2.469 235 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 235 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 235 G C 1.335 176.291 174.900 0.094 0.000 1.136 235 G CA 1.143 46.315 45.100 0.120 0.000 0.759 235 G HN 0.613 nan 8.290 nan 0.000 0.562 236 I N 0.583 121.237 120.570 0.141 0.000 2.315 236 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 236 I C 2.371 178.445 176.117 -0.071 0.000 1.117 236 I CA 0.486 61.853 61.300 0.112 0.000 1.404 236 I CB -0.067 38.110 38.000 0.294 0.000 1.071 236 I HN 0.074 nan 8.210 nan 0.000 0.419 237 I N 0.498 120.979 120.570 -0.149 0.000 2.333 237 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 237 I C 2.144 178.171 176.117 -0.150 0.000 1.106 237 I CA 1.234 62.402 61.300 -0.219 0.000 1.411 237 I CB -1.618 36.246 38.000 -0.228 0.000 1.082 237 I HN 0.258 nan 8.210 nan 0.000 0.420 238 N N 1.455 120.111 118.700 -0.073 0.000 2.104 238 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 238 N C 1.836 177.306 175.510 -0.066 0.000 1.024 238 N CA 1.253 54.275 53.050 -0.046 0.000 0.853 238 N CB -0.290 38.213 38.487 0.027 0.000 1.008 238 N HN 0.259 nan 8.380 nan 0.000 0.424 239 K N 1.153 121.500 120.400 -0.089 0.000 2.026 239 K HA 0.036 4.356 4.320 -0.000 0.000 0.208 239 K C 1.825 178.322 176.600 -0.171 0.000 1.048 239 K CA 1.401 57.604 56.287 -0.141 0.000 0.929 239 K CB -0.625 31.777 32.500 -0.164 0.000 0.713 239 K HN 0.114 nan 8.250 nan 0.000 0.439 240 A N 0.551 123.223 122.820 -0.246 0.000 1.908 240 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 240 A C 2.389 179.799 177.584 -0.291 0.000 1.181 240 A CA 2.260 54.066 52.037 -0.384 0.000 0.627 240 A CB -1.180 17.321 19.000 -0.831 0.000 0.818 240 A HN 0.456 nan 8.150 nan 0.000 0.445 241 A N -1.474 121.188 122.820 -0.263 0.000 1.877 241 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 241 A C 2.149 179.597 177.584 -0.227 0.000 1.186 241 A CA 1.701 53.558 52.037 -0.299 0.000 0.620 241 A CB -0.936 17.784 19.000 -0.466 0.000 0.822 241 A HN 0.769 nan 8.150 nan 0.000 0.443 242 Y N 0.593 120.680 120.300 -0.356 0.000 2.114 242 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 242 Y C 1.974 177.554 175.900 -0.534 0.000 1.165 242 Y CA 2.097 59.803 58.100 -0.658 0.000 1.148 242 Y CB -0.379 37.707 38.460 -0.623 0.000 0.972 242 Y HN 0.226 nan 8.280 nan 0.000 0.504 243 L N -0.438 120.574 121.223 -0.352 0.000 2.046 243 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 243 L C 2.474 179.159 176.870 -0.308 0.000 1.077 243 L CA 1.551 56.189 54.840 -0.337 0.000 0.747 243 L CB -0.582 41.381 42.059 -0.159 0.000 0.896 243 L HN 0.278 nan 8.230 nan 0.000 0.432 244 I N -1.028 119.413 120.570 -0.215 0.000 2.208 244 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 244 I C 2.815 178.833 176.117 -0.165 0.000 1.097 244 I CA 1.538 62.771 61.300 -0.112 0.000 1.363 244 I CB -0.283 37.736 38.000 0.031 0.000 1.051 244 I HN 0.235 nan 8.210 nan 0.000 0.413 245 S N -0.142 115.401 115.700 -0.262 0.000 2.345 245 S HA -0.133 4.337 4.470 -0.000 0.000 0.219 245 S C 1.913 176.308 174.600 -0.343 0.000 1.031 245 S CA 1.113 59.170 58.200 -0.240 0.000 0.984 245 S CB 0.065 63.175 63.200 -0.149 0.000 0.874 245 S HN 0.357 nan 8.310 nan 0.000 0.451 246 Q N 0.262 119.680 119.800 -0.638 0.000 2.352 246 Q HA 0.329 4.669 4.340 -0.000 0.000 0.212 246 Q C 1.195 176.917 176.000 -0.463 0.000 0.888 246 Q CA 0.597 56.019 55.803 -0.634 0.000 0.934 246 Q CB 0.122 28.176 28.738 -1.141 0.000 1.093 246 Q HN 0.621 nan 8.270 nan 0.000 0.523 247 G N 0.221 108.769 108.800 -0.421 0.000 2.877 247 G HA2 0.108 4.068 3.960 -0.000 0.000 0.279 247 G HA3 0.108 4.068 3.960 -0.000 0.000 0.279 247 G C 0.103 174.884 174.900 -0.199 0.000 1.431 247 G CA 0.059 45.012 45.100 -0.245 0.000 0.883 247 G HN 0.767 nan 8.290 nan 0.000 0.547 248 G N -2.415 106.329 108.800 -0.094 0.000 2.359 248 G HA2 0.604 4.564 3.960 -0.000 0.000 0.314 248 G HA3 0.604 4.564 3.960 -0.000 0.000 0.314 248 G C -0.660 174.244 174.900 0.007 0.000 1.364 248 G CA 0.515 45.594 45.100 -0.034 0.000 0.978 248 G HN 1.663 nan 8.290 nan 0.000 0.615 249 T N 0.138 114.709 114.554 0.029 0.000 2.859 249 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 249 T C -0.888 173.876 174.700 0.108 0.000 1.005 249 T CA -0.076 62.056 62.100 0.054 0.000 1.025 249 T CB 1.346 70.228 68.868 0.022 0.000 0.977 249 T HN 0.897 nan 8.240 nan 0.000 0.458 250 H N 1.246 120.314 119.070 -0.004 0.000 3.083 250 H HA 0.285 4.841 4.556 -0.000 0.000 0.339 250 H C -1.034 174.345 175.328 0.084 0.000 1.020 250 H CA -0.857 55.176 56.048 -0.024 0.000 1.360 250 H CB 0.117 29.906 29.762 0.046 0.000 1.811 250 H HN 0.682 nan 8.280 nan 0.000 0.493 251 Y N 3.040 123.163 120.300 -0.294 0.000 3.225 251 Y HA -0.232 4.318 4.550 -0.000 0.000 0.211 251 Y C 1.642 177.495 175.900 -0.079 0.000 1.223 251 Y CA 1.848 59.819 58.100 -0.216 0.000 1.284 251 Y CB -1.530 36.761 38.460 -0.282 0.000 1.367 251 Y HN 1.142 nan 8.280 nan 0.000 0.566 252 G N -1.703 107.114 108.800 0.029 0.000 2.155 252 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.257 252 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.257 252 G C -0.165 174.770 174.900 0.058 0.000 0.983 252 G CA 0.087 45.210 45.100 0.038 0.000 0.676 252 G HN 0.654 nan 8.290 nan 0.000 0.528 253 V N 0.878 120.843 119.914 0.085 0.000 2.417 253 V HA 0.643 4.763 4.120 -0.000 0.000 0.291 253 V C 0.456 176.597 176.094 0.078 0.000 1.024 253 V CA -0.376 61.977 62.300 0.089 0.000 0.861 253 V CB 1.852 33.749 31.823 0.124 0.000 0.985 253 V HN 0.291 nan 8.190 nan 0.000 0.436 254 S N 3.711 119.441 115.700 0.050 0.000 2.499 254 S HA 0.670 5.140 4.470 -0.000 0.000 0.279 254 S C -0.371 174.242 174.600 0.022 0.000 1.219 254 S CA -0.459 57.759 58.200 0.031 0.000 1.062 254 S CB 1.482 64.692 63.200 0.017 0.000 0.978 254 S HN 0.487 nan 8.310 nan 0.000 0.489 255 V N 3.865 123.781 119.914 0.003 0.000 2.531 255 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 255 V C -0.358 175.708 176.094 -0.047 0.000 1.034 255 V CA -0.811 61.478 62.300 -0.018 0.000 0.865 255 V CB 1.878 33.682 31.823 -0.031 0.000 0.995 255 V HN 0.632 nan 8.190 nan 0.000 0.424 256 V N 4.094 123.981 119.914 -0.044 0.000 2.432 256 V HA 0.499 4.619 4.120 -0.000 0.000 0.271 256 V C 1.102 177.146 176.094 -0.084 0.000 1.046 256 V CA -0.028 62.237 62.300 -0.059 0.000 0.945 256 V CB 1.312 33.109 31.823 -0.043 0.000 0.992 256 V HN 1.002 nan 8.190 nan 0.000 0.471 257 G N 4.190 112.922 108.800 -0.113 0.000 2.483 257 G HA2 0.418 4.378 3.960 -0.000 0.000 0.248 257 G HA3 0.418 4.378 3.960 -0.000 0.000 0.248 257 G C 0.551 175.382 174.900 -0.115 0.000 1.248 257 G CA -0.311 44.702 45.100 -0.146 0.000 0.838 257 G HN 0.981 nan 8.290 nan 0.000 0.566 258 I N -0.470 120.032 120.570 -0.114 0.000 4.154 258 I HA 0.548 4.718 4.170 -0.000 0.000 0.334 258 I C 0.787 176.850 176.117 -0.090 0.000 1.371 258 I CA 0.028 61.263 61.300 -0.107 0.000 1.110 258 I CB -0.094 37.830 38.000 -0.127 0.000 1.085 258 I HN 0.946 nan 8.210 nan 0.000 0.398 259 G N 1.973 110.720 108.800 -0.088 0.000 2.699 259 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 259 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 259 G C 0.122 175.003 174.900 -0.032 0.000 1.301 259 G CA -0.199 44.862 45.100 -0.065 0.000 0.816 259 G HN 0.321 nan 8.290 nan 0.000 0.595 260 R N -0.055 120.422 120.500 -0.038 0.000 2.075 260 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 260 R C 2.113 178.433 176.300 0.033 0.000 1.126 260 R CA 1.865 57.948 56.100 -0.029 0.000 0.963 260 R CB -0.249 29.943 30.300 -0.179 0.000 0.858 260 R HN 0.632 nan 8.270 nan 0.000 0.435 261 D N 0.759 121.180 120.400 0.035 0.000 2.104 261 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 261 D C 1.673 178.052 176.300 0.132 0.000 0.994 261 D CA 1.400 55.445 54.000 0.075 0.000 0.830 261 D CB -0.096 40.733 40.800 0.049 0.000 0.959 261 D HN 0.227 nan 8.370 nan 0.000 0.452 262 K N 0.010 120.477 120.400 0.111 0.000 2.103 262 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 262 K C 2.113 178.849 176.600 0.225 0.000 1.052 262 K CA 0.176 56.564 56.287 0.168 0.000 0.945 262 K CB -0.151 32.349 32.500 0.000 0.000 0.722 262 K HN 0.044 nan 8.250 nan 0.000 0.443 263 L N 1.226 122.550 121.223 0.167 0.000 2.012 263 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 263 L C 2.126 179.182 176.870 0.310 0.000 1.073 263 L CA 2.222 57.190 54.840 0.212 0.000 0.748 263 L CB -1.056 41.052 42.059 0.081 0.000 0.891 263 L HN 0.167 nan 8.230 nan 0.000 0.431 264 G N -0.823 108.149 108.800 0.287 0.000 2.421 264 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 264 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 264 G C 1.699 177.000 174.900 0.669 0.000 1.171 264 G CA 0.950 46.349 45.100 0.499 0.000 0.775 264 G HN 0.438 nan 8.290 nan 0.000 0.543 265 K N -0.221 120.473 120.400 0.490 0.000 2.032 265 K HA 0.016 4.335 4.320 -0.000 0.000 0.209 265 K C 2.469 179.326 176.600 0.428 0.000 1.048 265 K CA 1.064 57.618 56.287 0.445 0.000 0.927 265 K CB -0.245 32.452 32.500 0.327 0.000 0.712 265 K HN 0.327 nan 8.250 nan 0.000 0.441 266 I N -0.217 120.604 120.570 0.418 0.000 2.179 266 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 266 I C 1.873 178.160 176.117 0.282 0.000 1.088 266 I CA 1.278 62.778 61.300 0.333 0.000 1.357 266 I CB -0.137 38.059 38.000 0.327 0.000 1.051 266 I HN 0.052 nan 8.210 nan 0.000 0.409 267 F N -0.618 119.496 119.950 0.273 0.000 2.259 267 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 267 F C 2.358 178.393 175.800 0.393 0.000 1.088 267 F CA 1.163 59.325 58.000 0.271 0.000 1.358 267 F CB -0.675 38.401 39.000 0.126 0.000 1.040 267 F HN 0.030 nan 8.300 nan 0.000 0.505 268 Y N 0.822 121.439 120.300 0.528 0.000 2.200 268 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 268 Y C 2.719 178.670 175.900 0.084 0.000 1.137 268 Y CA 1.778 60.003 58.100 0.208 0.000 1.163 268 Y CB -0.395 37.985 38.460 -0.134 0.000 0.988 268 Y HN -0.083 nan 8.280 nan 0.000 0.518 269 R N 0.203 120.787 120.500 0.140 0.000 2.081 269 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 269 R C 2.374 178.629 176.300 -0.076 0.000 1.131 269 R CA 1.362 57.458 56.100 -0.006 0.000 0.960 269 R CB -0.583 29.775 30.300 0.096 0.000 0.856 269 R HN 0.426 nan 8.270 nan 0.000 0.436 270 A N 1.026 123.861 122.820 0.025 0.000 1.865 270 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 270 A C 2.045 179.608 177.584 -0.035 0.000 1.191 270 A CA 1.496 53.555 52.037 0.038 0.000 0.623 270 A CB -0.759 18.182 19.000 -0.098 0.000 0.826 270 A HN 0.393 nan 8.150 nan 0.000 0.444 271 L N 0.377 121.568 121.223 -0.053 0.000 2.017 271 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 271 L C 2.625 179.370 176.870 -0.209 0.000 1.073 271 L CA 2.966 57.757 54.840 -0.082 0.000 0.745 271 L CB -0.781 41.259 42.059 -0.031 0.000 0.894 271 L HN 0.566 nan 8.230 nan 0.000 0.432 272 T N -4.852 109.478 114.554 -0.373 0.000 3.081 272 T HA 0.007 4.357 4.350 -0.000 0.000 0.255 272 T C 1.651 176.153 174.700 -0.330 0.000 1.113 272 T CA 0.796 62.656 62.100 -0.401 0.000 1.082 272 T CB 0.275 68.775 68.868 -0.614 0.000 0.939 272 T HN 0.292 nan 8.240 nan 0.000 0.506 273 Q N -1.176 118.389 119.800 -0.391 0.000 2.459 273 Q HA 0.379 4.719 4.340 -0.000 0.000 0.260 273 Q C 0.568 176.179 176.000 -0.648 0.000 0.828 273 Q CA 0.374 55.806 55.803 -0.618 0.000 0.987 273 Q CB 0.534 28.694 28.738 -0.962 0.000 1.216 273 Q HN 0.604 nan 8.270 nan 0.000 0.558 274 Y N -1.040 119.207 120.300 -0.089 0.000 2.589 274 Y HA 0.390 4.940 4.550 -0.000 0.000 0.271 274 Y C 0.258 176.116 175.900 -0.071 0.000 1.107 274 Y CA -0.455 57.597 58.100 -0.079 0.000 1.273 274 Y CB 0.604 39.009 38.460 -0.091 0.000 1.266 274 Y HN -0.114 nan 8.280 nan 0.000 0.504 275 L N 1.427 122.683 121.223 0.056 0.000 2.439 275 L HA 0.325 4.665 4.340 -0.000 0.000 0.269 275 L C 0.686 177.558 176.870 0.003 0.000 1.179 275 L CA -0.037 54.819 54.840 0.026 0.000 0.828 275 L CB 0.751 42.820 42.059 0.018 0.000 1.106 275 L HN 0.166 nan 8.230 nan 0.000 0.467 276 T N -1.766 112.792 114.554 0.008 0.000 2.907 276 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 276 T C -2.263 172.434 174.700 -0.005 0.000 1.066 276 T CA -1.906 60.193 62.100 -0.003 0.000 1.012 276 T CB 1.946 70.816 68.868 0.003 0.000 1.184 276 T HN 0.221 nan 8.240 nan 0.000 0.522 277 P HA -0.032 nan 4.420 nan 0.000 0.217 277 P C 1.185 178.483 177.300 -0.002 0.000 1.148 277 P CA 1.397 64.487 63.100 -0.016 0.000 0.828 277 P CB -0.106 31.585 31.700 -0.015 0.000 0.783 278 T N -6.086 108.473 114.554 0.007 0.000 3.174 278 T HA 0.252 4.602 4.350 -0.000 0.000 0.269 278 T C 0.514 175.230 174.700 0.027 0.000 1.017 278 T CA -0.393 61.716 62.100 0.016 0.000 0.899 278 T CB -0.699 68.175 68.868 0.011 0.000 1.077 278 T HN -0.197 nan 8.240 nan 0.000 0.552 279 S N 4.013 119.733 115.700 0.034 0.000 2.552 279 S HA 0.250 4.720 4.470 -0.000 0.000 0.289 279 S C 0.622 175.276 174.600 0.090 0.000 1.304 279 S CA -0.460 57.770 58.200 0.050 0.000 1.063 279 S CB 0.067 63.297 63.200 0.049 0.000 0.848 279 S HN 0.879 nan 8.310 nan 0.000 0.499 280 N N 1.129 119.885 118.700 0.094 0.000 2.604 280 N HA 0.379 5.119 4.740 -0.000 0.000 0.297 280 N C 0.400 176.083 175.510 0.288 0.000 1.266 280 N CA -0.890 52.250 53.050 0.150 0.000 0.961 280 N CB -0.198 38.328 38.487 0.066 0.000 1.166 280 N HN 0.271 nan 8.380 nan 0.000 0.601 281 F N -0.537 119.453 119.950 0.067 0.000 2.161 281 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 281 F C 2.662 178.434 175.800 -0.047 0.000 1.089 281 F CA 0.927 58.967 58.000 0.067 0.000 1.282 281 F CB -1.190 37.879 39.000 0.115 0.000 1.010 281 F HN 0.572 nan 8.300 nan 0.000 0.485 282 S N -0.582 115.176 115.700 0.097 0.000 2.368 282 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 282 S C 1.972 176.513 174.600 -0.097 0.000 1.030 282 S CA 1.366 59.535 58.200 -0.052 0.000 0.999 282 S CB -0.173 62.990 63.200 -0.061 0.000 0.844 282 S HN 0.491 nan 8.310 nan 0.000 0.459 283 Q N -0.028 119.746 119.800 -0.043 0.000 2.172 283 Q HA -0.028 4.311 4.340 -0.000 0.000 0.200 283 Q C 2.165 178.097 176.000 -0.114 0.000 0.964 283 Q CA 1.126 56.886 55.803 -0.071 0.000 0.855 283 Q CB -0.268 28.457 28.738 -0.021 0.000 0.918 283 Q HN 0.464 nan 8.270 nan 0.000 0.444 284 L N 1.160 122.336 121.223 -0.079 0.000 2.046 284 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 284 L C 2.345 178.948 176.870 -0.445 0.000 1.077 284 L CA 1.784 56.537 54.840 -0.145 0.000 0.747 284 L CB -0.433 41.627 42.059 0.003 0.000 0.896 284 L HN 0.060 nan 8.230 nan 0.000 0.432 285 R N -0.363 119.739 120.500 -0.663 0.000 2.083 285 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 285 R C 2.128 178.048 176.300 -0.633 0.000 1.137 285 R CA 1.561 56.961 56.100 -1.167 0.000 0.951 285 R CB -0.471 29.264 30.300 -0.942 0.000 0.851 285 R HN 0.514 nan 8.270 nan 0.000 0.434 286 A N 0.793 123.376 122.820 -0.396 0.000 1.902 286 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 286 A C 2.383 179.771 177.584 -0.327 0.000 1.181 286 A CA 1.719 53.576 52.037 -0.301 0.000 0.623 286 A CB -0.753 18.113 19.000 -0.224 0.000 0.818 286 A HN 0.565 nan 8.150 nan 0.000 0.443 287 A N -0.185 122.456 122.820 -0.298 0.000 1.902 287 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 287 A C 2.495 179.932 177.584 -0.246 0.000 1.181 287 A CA 2.199 54.084 52.037 -0.253 0.000 0.623 287 A CB -0.972 17.972 19.000 -0.094 0.000 0.818 287 A HN 1.059 nan 8.150 nan 0.000 0.443 288 A N -0.845 121.778 122.820 -0.328 0.000 1.929 288 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 288 A C 2.213 179.691 177.584 -0.177 0.000 1.176 288 A CA 1.536 53.388 52.037 -0.308 0.000 0.628 288 A CB -0.767 17.988 19.000 -0.410 0.000 0.816 288 A HN 0.343 nan 8.150 nan 0.000 0.444 289 V N -0.118 119.664 119.914 -0.220 0.000 2.358 289 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 289 V C 2.757 178.771 176.094 -0.133 0.000 1.047 289 V CA 2.358 64.573 62.300 -0.142 0.000 1.035 289 V CB -0.646 31.079 31.823 -0.165 0.000 0.658 289 V HN 0.697 nan 8.190 nan 0.000 0.452 290 Q N 0.364 120.023 119.800 -0.236 0.000 2.084 290 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 290 Q C 2.327 178.250 176.000 -0.129 0.000 0.978 290 Q CA 2.344 57.972 55.803 -0.292 0.000 0.844 290 Q CB -0.475 27.864 28.738 -0.665 0.000 0.898 290 Q HN 0.614 nan 8.270 nan 0.000 0.426 291 S N 0.153 115.834 115.700 -0.031 0.000 2.356 291 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 291 S C 1.952 176.608 174.600 0.092 0.000 1.032 291 S CA 1.078 59.360 58.200 0.136 0.000 1.005 291 S CB -0.712 62.574 63.200 0.142 0.000 0.867 291 S HN 0.609 nan 8.310 nan 0.000 0.449 292 A N 1.248 124.129 122.820 0.102 0.000 1.940 292 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 292 A C 2.305 179.987 177.584 0.162 0.000 1.176 292 A CA 2.063 54.227 52.037 0.210 0.000 0.631 292 A CB -1.294 17.821 19.000 0.191 0.000 0.814 292 A HN 0.485 nan 8.150 nan 0.000 0.446 293 T N 0.346 114.939 114.554 0.064 0.000 2.674 293 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 293 T C 1.529 176.237 174.700 0.015 0.000 1.039 293 T CA 1.516 63.637 62.100 0.034 0.000 1.150 293 T CB -0.474 68.387 68.868 -0.012 0.000 0.864 293 T HN 0.495 nan 8.240 nan 0.000 0.427 294 D N 1.161 121.566 120.400 0.009 0.000 2.133 294 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 294 D C 2.016 178.267 176.300 -0.082 0.000 0.997 294 D CA 0.990 54.988 54.000 -0.004 0.000 0.840 294 D CB -0.309 40.521 40.800 0.049 0.000 0.947 294 D HN 0.344 nan 8.370 nan 0.000 0.452 295 L N -1.593 119.522 121.223 -0.180 0.000 2.202 295 L HA -0.032 4.307 4.340 -0.000 0.000 0.205 295 L C 1.360 177.845 176.870 -0.642 0.000 1.083 295 L CA 0.664 55.198 54.840 -0.510 0.000 0.790 295 L CB 0.025 41.585 42.059 -0.833 0.000 0.942 295 L HN 0.016 nan 8.230 nan 0.000 0.452 296 Y N -0.722 119.599 120.300 0.035 0.000 2.499 296 Y HA 0.509 5.059 4.550 -0.000 0.000 0.253 296 Y C 0.957 176.868 175.900 0.018 0.000 1.105 296 Y CA -0.195 57.921 58.100 0.027 0.000 1.240 296 Y CB 0.652 39.130 38.460 0.030 0.000 1.289 296 Y HN 0.041 nan 8.280 nan 0.000 0.534 297 G N 0.547 109.415 108.800 0.113 0.000 2.712 297 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 297 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 297 G C 0.680 175.621 174.900 0.069 0.000 1.181 297 G CA -0.138 45.005 45.100 0.072 0.000 0.762 297 G HN 0.419 nan 8.290 nan 0.000 0.641 298 S N -0.847 114.875 115.700 0.036 0.000 2.423 298 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 298 S C 2.018 176.632 174.600 0.023 0.000 1.014 298 S CA 2.302 60.516 58.200 0.023 0.000 0.965 298 S CB -0.248 62.955 63.200 0.004 0.000 0.785 298 S HN 2.179 nan 8.310 nan 0.000 0.495 299 T N 0.618 115.188 114.554 0.027 0.000 3.206 299 T HA 0.340 4.690 4.350 -0.000 0.000 0.253 299 T C 0.614 175.330 174.700 0.027 0.000 1.042 299 T CA -0.016 62.097 62.100 0.021 0.000 0.931 299 T CB -0.396 68.481 68.868 0.015 0.000 1.029 299 T HN 0.509 nan 8.240 nan 0.000 0.564 300 S N 0.705 116.432 115.700 0.044 0.000 2.593 300 S HA 0.176 4.646 4.470 -0.000 0.000 0.269 300 S C 1.305 175.914 174.600 0.014 0.000 1.334 300 S CA -0.545 57.681 58.200 0.043 0.000 1.015 300 S CB 1.357 64.615 63.200 0.097 0.000 0.912 300 S HN 0.233 nan 8.310 nan 0.000 0.541 301 Q N 0.754 120.546 119.800 -0.013 0.000 2.181 301 Q HA -0.148 4.191 4.340 -0.000 0.000 0.205 301 Q C 1.571 177.544 176.000 -0.046 0.000 0.980 301 Q CA 2.098 57.882 55.803 -0.032 0.000 0.862 301 Q CB -0.463 28.245 28.738 -0.051 0.000 0.905 301 Q HN 0.881 nan 8.270 nan 0.000 0.429 302 E N -1.035 119.119 120.200 -0.077 0.000 2.047 302 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 302 E C 1.975 178.586 176.600 0.019 0.000 0.987 302 E CA 1.376 57.720 56.400 -0.094 0.000 0.799 302 E CB -0.230 29.301 29.700 -0.282 0.000 0.752 302 E HN 0.177 nan 8.360 nan 0.000 0.449 303 V N 1.160 121.106 119.914 0.054 0.000 2.295 303 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 303 V C 2.251 178.368 176.094 0.038 0.000 1.049 303 V CA 1.875 64.209 62.300 0.056 0.000 1.024 303 V CB -0.919 30.934 31.823 0.049 0.000 0.648 303 V HN 0.366 nan 8.190 nan 0.000 0.447 304 A N -0.488 122.347 122.820 0.025 0.000 1.917 304 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 304 A C 2.489 180.091 177.584 0.030 0.000 1.182 304 A CA 2.506 54.556 52.037 0.022 0.000 0.633 304 A CB -0.780 18.226 19.000 0.010 0.000 0.819 304 A HN 0.509 nan 8.150 nan 0.000 0.448 305 S N -0.737 114.976 115.700 0.022 0.000 2.383 305 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 305 S C 1.891 176.531 174.600 0.066 0.000 1.026 305 S CA 1.242 59.455 58.200 0.021 0.000 0.981 305 S CB -0.376 62.817 63.200 -0.012 0.000 0.818 305 S HN 0.352 nan 8.310 nan 0.000 0.472 306 V N 2.123 122.100 119.914 0.105 0.000 2.295 306 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 306 V C 2.274 178.527 176.094 0.266 0.000 1.049 306 V CA 1.651 64.077 62.300 0.211 0.000 1.024 306 V CB -0.545 31.387 31.823 0.182 0.000 0.648 306 V HN 0.440 nan 8.190 nan 0.000 0.447 307 K N -0.570 119.917 120.400 0.145 0.000 2.032 307 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 307 K C 2.333 179.016 176.600 0.138 0.000 1.048 307 K CA 1.430 57.790 56.287 0.123 0.000 0.927 307 K CB -0.277 32.255 32.500 0.054 0.000 0.712 307 K HN 0.394 nan 8.250 nan 0.000 0.441 308 Q N 0.186 120.045 119.800 0.098 0.000 2.084 308 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 308 Q C 2.229 178.279 176.000 0.085 0.000 0.978 308 Q CA 1.612 57.462 55.803 0.079 0.000 0.844 308 Q CB -0.291 28.476 28.738 0.048 0.000 0.898 308 Q HN 0.345 nan 8.270 nan 0.000 0.426 309 A N 0.033 122.896 122.820 0.071 0.000 1.877 309 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 309 A C 1.937 179.481 177.584 -0.066 0.000 1.186 309 A CA 1.205 53.231 52.037 -0.018 0.000 0.620 309 A CB -0.866 18.084 19.000 -0.083 0.000 0.822 309 A HN 0.282 nan 8.150 nan 0.000 0.443 310 F N 0.532 120.501 119.950 0.032 0.000 2.171 310 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 310 F C 2.133 177.938 175.800 0.008 0.000 1.090 310 F CA 1.630 59.636 58.000 0.009 0.000 1.293 310 F CB -0.334 38.655 39.000 -0.018 0.000 1.013 310 F HN 0.191 nan 8.300 nan 0.000 0.486 311 D N 0.209 120.715 120.400 0.178 0.000 2.104 311 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 311 D C 2.363 178.741 176.300 0.130 0.000 0.994 311 D CA 1.536 55.608 54.000 0.121 0.000 0.830 311 D CB -0.711 40.151 40.800 0.103 0.000 0.959 311 D HN 0.222 nan 8.370 nan 0.000 0.452 312 A N 0.454 123.364 122.820 0.150 0.000 1.948 312 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 312 A C 2.175 179.963 177.584 0.341 0.000 1.177 312 A CA 2.042 54.225 52.037 0.245 0.000 0.636 312 A CB -0.598 18.553 19.000 0.252 0.000 0.815 312 A HN 0.269 nan 8.150 nan 0.000 0.449 313 V N -3.748 116.270 119.914 0.173 0.000 3.514 313 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 313 V C 1.194 177.046 176.094 -0.403 0.000 1.346 313 V CA 0.421 62.752 62.300 0.052 0.000 1.156 313 V CB -0.997 30.846 31.823 0.033 0.000 1.029 313 V HN 1.526 nan 8.190 nan 0.000 0.428 314 G N 0.189 108.781 108.800 -0.346 0.000 2.198 314 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 314 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 314 G C -0.018 174.781 174.900 -0.168 0.000 1.025 314 G CA 0.240 45.125 45.100 -0.358 0.000 0.769 314 G HN 0.896 nan 8.290 nan 0.000 0.507 315 V N 0.261 120.138 119.914 -0.061 0.000 2.328 315 V HA 0.541 4.661 4.120 -0.000 0.000 0.278 315 V C 0.486 176.575 176.094 -0.010 0.000 1.021 315 V CA -0.443 61.820 62.300 -0.062 0.000 0.838 315 V CB 1.406 33.332 31.823 0.172 0.000 0.999 315 V HN 0.350 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.342 120.400 -0.097 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.245 56.287 -0.070 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