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 3tli_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.107 176.117 -0.017 0.000 1.063 1 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 1 I CB 0.000 37.788 38.000 -0.353 0.000 1.214 2 T N 2.968 117.507 114.554 -0.024 0.000 2.767 2 T HA 0.772 5.122 4.350 -0.000 0.000 0.288 2 T C 0.049 174.747 174.700 -0.003 0.000 0.963 2 T CA -0.064 62.037 62.100 0.002 0.000 1.019 2 T CB 1.256 70.125 68.868 0.001 0.000 0.923 2 T HN 0.911 nan 8.240 nan 0.000 0.468 3 G N 1.846 110.659 108.800 0.021 0.000 2.490 3 G HA2 0.516 4.476 3.960 -0.000 0.000 0.308 3 G HA3 0.516 4.476 3.960 -0.000 0.000 0.308 3 G C -1.190 173.751 174.900 0.069 0.000 1.286 3 G CA -0.695 44.422 45.100 0.028 0.000 0.825 3 G HN 0.551 nan 8.290 nan 0.000 0.479 4 T N 1.302 115.927 114.554 0.117 0.000 2.795 4 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 4 T C 0.318 175.111 174.700 0.155 0.000 0.980 4 T CA -0.114 62.068 62.100 0.136 0.000 1.012 4 T CB 1.310 70.289 68.868 0.185 0.000 0.936 4 T HN 0.490 nan 8.240 nan 0.000 0.457 5 S N 2.506 118.272 115.700 0.111 0.000 2.531 5 S HA 0.492 4.962 4.470 -0.000 0.000 0.279 5 S C 0.502 175.176 174.600 0.122 0.000 1.305 5 S CA -0.391 57.871 58.200 0.104 0.000 1.058 5 S CB 0.839 64.073 63.200 0.058 0.000 0.899 5 S HN 0.803 nan 8.310 nan 0.000 0.493 6 T N 1.639 116.281 114.554 0.146 0.000 2.671 6 T HA 0.594 4.944 4.350 -0.000 0.000 0.300 6 T C -1.701 173.069 174.700 0.117 0.000 1.238 6 T CA -0.493 61.691 62.100 0.140 0.000 1.020 6 T CB 0.999 69.988 68.868 0.202 0.000 1.503 6 T HN 0.296 nan 8.240 nan 0.000 0.497 7 V N 1.387 121.353 119.914 0.087 0.000 2.531 7 V HA 0.806 4.926 4.120 -0.000 0.000 0.301 7 V C 0.684 176.804 176.094 0.043 0.000 1.034 7 V CA -0.310 62.027 62.300 0.061 0.000 0.865 7 V CB 1.312 33.160 31.823 0.041 0.000 0.995 7 V HN 1.094 nan 8.190 nan 0.000 0.424 8 G N 2.002 110.833 108.800 0.053 0.000 2.735 8 G HA2 0.744 4.704 3.960 -0.000 0.000 0.301 8 G HA3 0.744 4.704 3.960 -0.000 0.000 0.301 8 G C -1.470 173.453 174.900 0.039 0.000 1.279 8 G CA -0.765 44.374 45.100 0.066 0.000 1.019 8 G HN 0.743 nan 8.290 nan 0.000 0.497 9 V N -0.767 119.175 119.914 0.047 0.000 2.876 9 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 9 V C 0.180 176.109 176.094 -0.275 0.000 1.085 9 V CA 0.559 62.824 62.300 -0.058 0.000 0.945 9 V CB 1.744 33.591 31.823 0.040 0.000 1.017 9 V HN 1.574 nan 8.190 nan 0.000 0.428 10 G N 4.550 113.076 108.800 -0.456 0.000 2.682 10 G HA2 0.632 4.592 3.960 -0.000 0.000 0.303 10 G HA3 0.632 4.592 3.960 -0.000 0.000 0.303 10 G C -1.746 172.824 174.900 -0.549 0.000 1.341 10 G CA -0.956 43.668 45.100 -0.794 0.000 0.784 10 G HN 0.796 nan 8.290 nan 0.000 0.497 11 R N -0.759 119.509 120.500 -0.386 0.000 2.599 11 R HA 0.603 4.943 4.340 -0.000 0.000 0.295 11 R C 0.459 176.668 176.300 -0.152 0.000 0.963 11 R CA -0.229 55.794 56.100 -0.128 0.000 0.883 11 R CB 1.834 32.191 30.300 0.096 0.000 1.171 11 R HN 0.814 nan 8.270 nan 0.000 0.450 12 G N 0.622 109.327 108.800 -0.160 0.000 2.525 12 G HA2 0.171 4.131 3.960 -0.000 0.000 0.287 12 G HA3 0.171 4.131 3.960 -0.000 0.000 0.287 12 G C 0.846 175.702 174.900 -0.073 0.000 1.350 12 G CA -0.601 44.399 45.100 -0.167 0.000 1.039 12 G HN 0.399 nan 8.290 nan 0.000 0.513 13 V N -0.095 119.785 119.914 -0.057 0.000 2.392 13 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 13 V C 2.462 178.570 176.094 0.022 0.000 1.059 13 V CA 1.383 63.681 62.300 -0.003 0.000 1.051 13 V CB -0.541 31.289 31.823 0.011 0.000 0.658 13 V HN 0.444 nan 8.190 nan 0.000 0.455 14 L N -0.025 121.210 121.223 0.020 0.000 2.611 14 L HA 0.323 4.663 4.340 -0.000 0.000 0.229 14 L C 1.705 178.587 176.870 0.020 0.000 1.137 14 L CA 0.789 55.645 54.840 0.028 0.000 0.901 14 L CB -0.292 41.788 42.059 0.035 0.000 1.098 14 L HN 0.546 nan 8.230 nan 0.000 0.456 15 G N 0.337 109.146 108.800 0.015 0.000 2.175 15 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 15 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 15 G C 0.009 174.919 174.900 0.016 0.000 0.982 15 G CA 0.222 45.338 45.100 0.026 0.000 0.641 15 G HN 0.520 nan 8.290 nan 0.000 0.527 16 D N 0.385 120.776 120.400 -0.015 0.000 2.345 16 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 16 D C 0.249 176.512 176.300 -0.061 0.000 1.108 16 D CA -0.242 53.737 54.000 -0.035 0.000 0.894 16 D CB 1.115 41.884 40.800 -0.052 0.000 1.203 16 D HN 0.482 nan 8.370 nan 0.000 0.430 17 Q N 0.928 120.707 119.800 -0.035 0.000 2.243 17 Q HA 0.298 4.638 4.340 -0.000 0.000 0.252 17 Q C -0.644 175.276 176.000 -0.133 0.000 0.909 17 Q CA -0.711 55.074 55.803 -0.029 0.000 0.922 17 Q CB 0.844 29.630 28.738 0.081 0.000 1.215 17 Q HN 0.546 nan 8.270 nan 0.000 0.427 18 K N 2.369 122.638 120.400 -0.218 0.000 2.512 18 K HA 0.455 4.775 4.320 -0.000 0.000 0.263 18 K C -1.133 175.342 176.600 -0.209 0.000 0.966 18 K CA -1.004 55.099 56.287 -0.308 0.000 0.851 18 K CB 1.117 33.195 32.500 -0.704 0.000 1.395 18 K HN 0.458 nan 8.250 nan 0.000 0.440 19 N N 1.550 120.183 118.700 -0.111 0.000 2.498 19 N HA 0.462 5.202 4.740 -0.000 0.000 0.287 19 N C -0.219 175.302 175.510 0.018 0.000 1.097 19 N CA -0.379 52.653 53.050 -0.030 0.000 0.973 19 N CB 1.003 39.504 38.487 0.024 0.000 1.153 19 N HN 0.582 nan 8.380 nan 0.000 0.472 20 I N -1.675 118.893 120.570 -0.003 0.000 2.730 20 I HA 0.469 4.639 4.170 -0.000 0.000 0.298 20 I C -0.610 175.533 176.117 0.044 0.000 1.089 20 I CA -1.102 60.223 61.300 0.041 0.000 1.041 20 I CB 2.002 39.969 38.000 -0.055 0.000 1.235 20 I HN 0.165 nan 8.210 nan 0.000 0.423 21 N N 2.802 121.547 118.700 0.075 0.000 2.430 21 N HA 0.451 5.191 4.740 -0.000 0.000 0.265 21 N C -0.395 175.196 175.510 0.135 0.000 1.100 21 N CA -0.102 52.993 53.050 0.075 0.000 0.961 21 N CB 1.190 39.682 38.487 0.008 0.000 1.075 21 N HN 0.818 nan 8.380 nan 0.000 0.478 22 T N -1.274 113.354 114.554 0.122 0.000 2.831 22 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 22 T C -0.412 174.413 174.700 0.209 0.000 1.070 22 T CA -0.783 61.414 62.100 0.162 0.000 1.010 22 T CB 1.830 70.844 68.868 0.244 0.000 1.264 22 T HN 0.150 nan 8.240 nan 0.000 0.532 23 T N 1.343 116.062 114.554 0.276 0.000 2.881 23 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 23 T C -1.976 172.938 174.700 0.357 0.000 1.000 23 T CA -0.473 61.786 62.100 0.265 0.000 0.978 23 T CB 1.043 70.017 68.868 0.178 0.000 0.997 23 T HN 0.637 nan 8.240 nan 0.000 0.443 24 Y N 2.142 122.511 120.300 0.115 0.000 2.331 24 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 24 Y C -0.018 175.876 175.900 -0.010 0.000 0.992 24 Y CA -0.848 57.200 58.100 -0.086 0.000 1.121 24 Y CB 1.471 39.807 38.460 -0.207 0.000 1.184 24 Y HN 0.571 nan 8.280 nan 0.000 0.469 25 S N 4.680 120.021 115.700 -0.600 0.000 2.689 25 S HA 0.379 4.849 4.470 -0.000 0.000 0.151 25 S C -0.058 174.286 174.600 -0.426 0.000 1.155 25 S CA 0.367 58.271 58.200 -0.492 0.000 1.144 25 S CB -0.535 62.608 63.200 -0.095 0.000 1.526 25 S HN 1.052 nan 8.310 nan 0.000 0.419 26 T N 1.438 115.493 114.554 -0.831 0.000 13.332 26 T HA -0.235 4.115 4.350 -0.000 0.000 0.417 26 T C -0.014 174.398 174.700 -0.480 0.000 1.456 26 T CA 1.670 63.481 62.100 -0.481 0.000 2.379 26 T CB -1.479 67.258 68.868 -0.219 0.000 2.783 26 T HN 0.626 nan 8.240 nan 0.000 0.576 27 Y N -0.117 119.994 120.300 -0.315 0.000 2.545 27 Y HA 0.629 5.179 4.550 -0.000 0.000 0.324 27 Y C 0.003 175.656 175.900 -0.413 0.000 1.220 27 Y CA -0.933 56.967 58.100 -0.333 0.000 1.290 27 Y CB 0.674 38.808 38.460 -0.543 0.000 1.355 27 Y HN 0.280 nan 8.280 nan 0.000 0.516 28 Y N 0.444 120.805 120.300 0.101 0.000 2.328 28 Y HA 0.349 4.899 4.550 -0.000 0.000 0.337 28 Y C -0.984 174.929 175.900 0.022 0.000 1.008 28 Y CA -0.654 57.559 58.100 0.188 0.000 1.129 28 Y CB 0.430 39.035 38.460 0.240 0.000 1.185 28 Y HN 0.373 nan 8.280 nan 0.000 0.476 29 Y N 2.063 122.563 120.300 0.334 0.000 2.528 29 Y HA 0.425 4.975 4.550 -0.001 0.000 0.335 29 Y C -0.184 175.778 175.900 0.104 0.000 1.093 29 Y CA -1.201 57.035 58.100 0.227 0.000 1.134 29 Y CB 1.233 39.765 38.460 0.120 0.000 1.253 29 Y HN 0.374 nan 8.280 nan 0.000 0.478 30 L N 3.265 124.570 121.223 0.137 0.000 2.395 30 L HA 0.212 4.552 4.340 -0.000 0.000 0.268 30 L C -0.374 176.354 176.870 -0.237 0.000 1.223 30 L CA 0.259 54.862 54.840 -0.395 0.000 1.093 30 L CB -0.289 41.348 42.059 -0.703 0.000 1.349 30 L HN 0.546 nan 8.230 nan 0.000 0.427 31 Q N 2.269 122.026 119.800 -0.071 0.000 2.295 31 Q HA 0.187 4.527 4.340 -0.000 0.000 0.259 31 Q C -1.500 174.443 176.000 -0.094 0.000 0.966 31 Q CA -0.717 54.987 55.803 -0.166 0.000 0.763 31 Q CB 2.213 30.843 28.738 -0.179 0.000 1.283 31 Q HN 0.317 nan 8.270 nan 0.000 0.445 32 D N 3.242 123.551 120.400 -0.151 0.000 2.412 32 D HA 0.200 4.840 4.640 -0.000 0.000 0.224 32 D C -0.383 175.780 176.300 -0.228 0.000 1.093 32 D CA -0.241 53.678 54.000 -0.136 0.000 0.850 32 D CB 0.852 41.504 40.800 -0.247 0.000 1.046 32 D HN 0.682 nan 8.370 nan 0.000 0.507 33 N N 1.337 119.951 118.700 -0.142 0.000 2.383 33 N HA -0.028 4.712 4.740 -0.000 0.000 0.192 33 N C 1.185 176.631 175.510 -0.107 0.000 1.141 33 N CA 0.318 53.295 53.050 -0.121 0.000 0.851 33 N CB 0.532 38.988 38.487 -0.052 0.000 0.976 33 N HN 0.444 nan 8.380 nan 0.000 0.465 34 T N -2.422 112.053 114.554 -0.130 0.000 3.081 34 T HA 0.193 4.542 4.350 -0.000 0.000 0.250 34 T C 0.670 175.264 174.700 -0.176 0.000 1.100 34 T CA -0.047 61.985 62.100 -0.113 0.000 1.038 34 T CB 0.221 69.036 68.868 -0.088 0.000 0.962 34 T HN -0.031 nan 8.240 nan 0.000 0.516 35 R N 0.991 121.309 120.500 -0.303 0.000 2.388 35 R HA 0.567 4.907 4.340 -0.000 0.000 0.314 35 R C 1.064 177.076 176.300 -0.480 0.000 0.959 35 R CA -0.091 55.656 56.100 -0.587 0.000 0.851 35 R CB 1.393 31.080 30.300 -1.022 0.000 1.168 35 R HN 0.361 nan 8.270 nan 0.000 0.472 36 G N 2.697 111.363 108.800 -0.224 0.000 2.596 36 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.295 36 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.295 36 G C 0.158 175.042 174.900 -0.027 0.000 1.240 36 G CA 0.415 45.501 45.100 -0.024 0.000 0.985 36 G HN 0.630 nan 8.290 nan 0.000 0.555 37 D N 2.713 123.125 120.400 0.020 0.000 2.336 37 D HA 0.441 5.081 4.640 -0.000 0.000 0.229 37 D C 1.251 177.643 176.300 0.154 0.000 1.061 37 D CA 2.077 56.125 54.000 0.080 0.000 0.875 37 D CB -0.173 40.683 40.800 0.093 0.000 0.904 37 D HN 1.671 nan 8.370 nan 0.000 0.525 38 G N 0.049 108.866 108.800 0.028 0.000 2.484 38 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.685 38 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.685 38 G C -1.072 173.766 174.900 -0.104 0.000 1.294 38 G CA -0.983 44.036 45.100 -0.136 0.000 0.879 38 G HN 0.085 nan 8.290 nan 0.000 0.646 39 I N 0.391 120.753 120.570 -0.346 0.000 2.436 39 I HA 0.579 4.748 4.170 -0.000 0.000 0.289 39 I C -0.789 175.197 176.117 -0.218 0.000 1.010 39 I CA -0.620 60.600 61.300 -0.133 0.000 1.098 39 I CB 1.618 39.472 38.000 -0.244 0.000 1.266 39 I HN 0.328 nan 8.210 nan 0.000 0.434 40 F N 3.214 123.277 119.950 0.189 0.000 2.518 40 F HA 0.490 5.017 4.527 -0.000 0.000 0.323 40 F C 0.193 176.080 175.800 0.146 0.000 1.129 40 F CA -0.581 57.499 58.000 0.133 0.000 0.920 40 F CB 2.306 41.389 39.000 0.139 0.000 1.160 40 F HN 0.212 nan 8.300 nan 0.000 0.440 41 T N 2.743 117.376 114.554 0.131 0.000 2.824 41 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 41 T C -1.258 173.476 174.700 0.056 0.000 0.993 41 T CA -0.660 61.541 62.100 0.168 0.000 0.967 41 T CB 0.835 69.744 68.868 0.069 0.000 0.960 41 T HN 0.252 nan 8.240 nan 0.000 0.441 42 Y N 0.808 121.292 120.300 0.307 0.000 2.549 42 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 42 Y C 0.163 176.306 175.900 0.405 0.000 1.053 42 Y CA -1.303 56.991 58.100 0.323 0.000 1.105 42 Y CB 1.214 39.794 38.460 0.201 0.000 1.258 42 Y HN 0.467 nan 8.280 nan 0.000 0.478 43 D N 0.717 121.408 120.400 0.486 0.000 2.329 43 D HA 0.428 5.067 4.640 -0.000 0.000 0.232 43 D C 0.086 176.535 176.300 0.249 0.000 1.088 43 D CA -0.208 54.007 54.000 0.358 0.000 0.835 43 D CB 1.632 42.396 40.800 -0.060 0.000 1.078 43 D HN 0.670 nan 8.370 nan 0.000 0.495 44 A N 3.948 126.923 122.820 0.258 0.000 2.251 44 A HA 0.078 4.398 4.320 -0.000 0.000 0.209 44 A C 0.860 178.515 177.584 0.118 0.000 1.187 44 A CA 0.034 52.184 52.037 0.189 0.000 0.823 44 A CB -0.371 18.776 19.000 0.246 0.000 0.846 44 A HN 0.746 nan 8.150 nan 0.000 0.486 45 K N -2.073 118.365 120.400 0.063 0.000 3.071 45 K HA -0.282 4.038 4.320 -0.000 0.000 0.265 45 K C -0.472 176.076 176.600 -0.086 0.000 1.060 45 K CA 0.681 56.904 56.287 -0.107 0.000 0.767 45 K CB -2.269 30.203 32.500 -0.048 0.000 1.241 45 K HN 0.588 nan 8.250 nan 0.000 0.486 46 Y N -3.305 117.087 120.300 0.154 0.000 4.881 46 Y HA -0.353 4.197 4.550 -0.001 0.000 0.241 46 Y C 0.690 176.579 175.900 -0.019 0.000 0.985 46 Y CA 1.318 59.464 58.100 0.075 0.000 1.976 46 Y CB -2.007 36.492 38.460 0.065 0.000 1.528 46 Y HN 0.350 nan 8.280 nan 0.000 0.581 47 R N -0.316 120.232 120.500 0.079 0.000 2.705 47 R HA 0.632 4.972 4.340 -0.000 0.000 0.246 47 R C 1.314 177.525 176.300 -0.148 0.000 1.142 47 R CA 0.184 56.273 56.100 -0.017 0.000 1.114 47 R CB 0.640 30.951 30.300 0.018 0.000 1.256 47 R HN 0.206 nan 8.270 nan 0.000 0.536 48 T N -3.399 111.059 114.554 -0.160 0.000 3.092 48 T HA 0.021 4.371 4.350 -0.000 0.000 0.258 48 T C 0.606 175.357 174.700 0.085 0.000 1.031 48 T CA -0.430 61.565 62.100 -0.176 0.000 0.925 48 T CB -0.152 68.586 68.868 -0.216 0.000 1.036 48 T HN 0.661 nan 8.240 nan 0.000 0.544 49 T N 1.651 116.233 114.554 0.047 0.000 2.869 49 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 49 T C -0.223 174.512 174.700 0.058 0.000 0.987 49 T CA -0.748 61.380 62.100 0.046 0.000 1.109 49 T CB 0.873 69.752 68.868 0.019 0.000 0.932 49 T HN 0.289 nan 8.240 nan 0.000 0.518 50 L N 4.091 125.325 121.223 0.018 0.000 2.341 50 L HA 0.471 4.811 4.340 -0.000 0.000 0.267 50 L C -1.113 175.690 176.870 -0.111 0.000 1.009 50 L CA -2.227 52.588 54.840 -0.040 0.000 0.819 50 L CB 2.351 44.365 42.059 -0.074 0.000 1.323 50 L HN 0.544 nan 8.230 nan 0.000 0.425 51 P HA 0.205 nan 4.420 nan 0.000 0.251 51 P C 0.513 177.743 177.300 -0.116 0.000 1.223 51 P CA 0.525 63.444 63.100 -0.302 0.000 0.796 51 P CB 0.912 32.100 31.700 -0.853 0.000 1.068 52 G N 0.033 108.822 108.800 -0.018 0.000 2.482 52 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.214 52 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.214 52 G C -0.839 174.188 174.900 0.211 0.000 1.271 52 G CA -0.376 44.788 45.100 0.107 0.000 0.944 52 G HN 0.237 nan 8.290 nan 0.000 0.568 53 S N -0.272 115.577 115.700 0.249 0.000 2.475 53 S HA 0.604 5.074 4.470 -0.000 0.000 0.298 53 S C 0.160 174.932 174.600 0.285 0.000 1.119 53 S CA -0.391 57.949 58.200 0.234 0.000 1.085 53 S CB 1.618 64.852 63.200 0.057 0.000 1.028 53 S HN 1.160 nan 8.310 nan 0.000 0.489 54 L N 4.199 125.533 121.223 0.185 0.000 2.490 54 L HA 0.158 4.498 4.340 -0.000 0.000 0.274 54 L C -0.151 176.809 176.870 0.150 0.000 1.201 54 L CA 0.072 54.849 54.840 -0.105 0.000 0.869 54 L CB 0.136 42.131 42.059 -0.106 0.000 1.123 54 L HN 0.737 nan 8.230 nan 0.000 0.484 55 W N 6.988 128.283 121.300 -0.009 0.000 2.368 55 W HA 0.458 5.118 4.660 0.000 0.000 0.316 55 W C -0.677 175.896 176.519 0.091 0.000 1.375 55 W CA -0.364 57.017 57.345 0.059 0.000 1.261 55 W CB 0.700 30.166 29.460 0.011 0.000 1.298 55 W HN 0.747 nan 8.180 nan 0.000 0.539 56 A N 5.123 127.884 122.820 -0.100 0.000 2.350 56 A HA 0.506 4.826 4.320 -0.000 0.000 0.324 56 A C -1.504 175.989 177.584 -0.152 0.000 1.118 56 A CA -0.562 51.286 52.037 -0.314 0.000 0.783 56 A CB 1.646 20.229 19.000 -0.694 0.000 1.236 56 A HN 0.619 nan 8.150 nan 0.000 0.457 57 D N 0.658 121.091 120.400 0.054 0.000 2.857 57 D HA 0.591 5.231 4.640 -0.000 0.000 0.227 57 D C 0.652 177.125 176.300 0.288 0.000 1.192 57 D CA 0.166 54.248 54.000 0.136 0.000 0.857 57 D CB 1.957 42.788 40.800 0.052 0.000 1.645 57 D HN 0.483 nan 8.370 nan 0.000 0.482 58 A N 2.625 125.588 122.820 0.239 0.000 1.970 58 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 58 A C 1.120 178.839 177.584 0.225 0.000 1.170 58 A CA 1.585 53.768 52.037 0.242 0.000 0.645 58 A CB -0.122 18.961 19.000 0.138 0.000 0.816 58 A HN 0.681 nan 8.150 nan 0.000 0.447 59 D N -3.847 116.579 120.400 0.042 0.000 2.540 59 D HA 0.085 4.725 4.640 -0.000 0.000 0.229 59 D C 0.254 176.293 176.300 -0.434 0.000 1.250 59 D CA 0.012 53.957 54.000 -0.092 0.000 0.817 59 D CB -0.725 40.032 40.800 -0.072 0.000 1.060 59 D HN 0.101 nan 8.370 nan 0.000 0.508 60 N N 0.345 118.686 118.700 -0.598 0.000 2.776 60 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 60 N C -1.197 174.059 175.510 -0.424 0.000 1.112 60 N CA 0.751 53.403 53.050 -0.664 0.000 0.733 60 N CB -1.115 36.642 38.487 -1.217 0.000 1.097 60 N HN 0.572 nan 8.380 nan 0.000 0.558 61 Q N -0.400 119.066 119.800 -0.556 0.000 2.310 61 Q HA 0.388 4.728 4.340 -0.000 0.000 0.270 61 Q C -0.903 174.808 176.000 -0.482 0.000 1.025 61 Q CA -0.422 55.209 55.803 -0.285 0.000 0.772 61 Q CB 0.828 29.578 28.738 0.019 0.000 1.253 61 Q HN 0.227 nan 8.270 nan 0.000 0.450 62 F N 2.319 122.012 119.950 -0.429 0.000 2.389 62 F HA 0.326 4.853 4.527 -0.000 0.000 0.327 62 F C -0.044 175.492 175.800 -0.440 0.000 1.204 62 F CA -0.306 57.512 58.000 -0.303 0.000 1.209 62 F CB 0.338 39.144 39.000 -0.325 0.000 1.460 62 F HN 0.557 nan 8.300 nan 0.000 0.537 63 F N 0.626 120.631 119.950 0.090 0.000 2.678 63 F HA 0.421 4.948 4.527 -0.000 0.000 0.305 63 F C 1.402 177.252 175.800 0.083 0.000 1.090 63 F CA -0.463 57.577 58.000 0.066 0.000 1.272 63 F CB -0.215 38.801 39.000 0.027 0.000 1.060 63 F HN 0.222 nan 8.300 nan 0.000 0.576 64 A N 0.231 123.194 122.820 0.239 0.000 2.351 64 A HA 0.355 4.674 4.320 -0.000 0.000 0.257 64 A C 1.556 179.279 177.584 0.232 0.000 1.087 64 A CA 0.376 52.549 52.037 0.227 0.000 0.798 64 A CB 0.227 19.371 19.000 0.240 0.000 1.033 64 A HN 0.324 nan 8.150 nan 0.000 0.488 65 S N 0.452 116.284 115.700 0.221 0.000 2.423 65 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 65 S C 1.600 176.377 174.600 0.296 0.000 1.014 65 S CA 1.565 59.893 58.200 0.214 0.000 0.965 65 S CB -0.636 62.673 63.200 0.181 0.000 0.785 65 S HN 0.810 nan 8.310 nan 0.000 0.495 66 Y N 2.679 123.119 120.300 0.233 0.000 2.352 66 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 66 Y C 1.364 177.564 175.900 0.501 0.000 1.136 66 Y CA 1.511 59.816 58.100 0.342 0.000 1.227 66 Y CB -0.293 38.306 38.460 0.231 0.000 0.991 66 Y HN 0.233 nan 8.280 nan 0.000 0.545 67 D N -0.265 120.388 120.400 0.421 0.000 2.234 67 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 67 D C 2.275 178.505 176.300 -0.116 0.000 0.962 67 D CA 1.000 55.128 54.000 0.213 0.000 0.855 67 D CB -0.448 40.507 40.800 0.259 0.000 0.951 67 D HN 0.437 nan 8.370 nan 0.000 0.500 68 A N 1.970 124.773 122.820 -0.027 0.000 1.892 68 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 68 A C -0.203 177.251 177.584 -0.217 0.000 1.188 68 A CA 1.585 53.559 52.037 -0.105 0.000 0.631 68 A CB -1.567 17.424 19.000 -0.015 0.000 0.822 68 A HN 0.205 nan 8.150 nan 0.000 0.447 69 P HA -0.054 nan 4.420 nan 0.000 0.218 69 P C 1.613 178.649 177.300 -0.441 0.000 1.149 69 P CA 1.795 64.698 63.100 -0.328 0.000 0.817 69 P CB -0.137 31.327 31.700 -0.394 0.000 0.785 70 A N -0.474 121.985 122.820 -0.600 0.000 1.897 70 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 70 A C 2.342 179.566 177.584 -0.600 0.000 1.181 70 A CA 1.518 53.109 52.037 -0.744 0.000 0.620 70 A CB -1.654 16.389 19.000 -1.596 0.000 0.821 70 A HN 0.005 nan 8.150 nan 0.000 0.443 71 V N 0.815 120.381 119.914 -0.581 0.000 2.255 71 V HA -0.279 3.840 4.120 -0.000 0.000 0.247 71 V C 2.191 178.062 176.094 -0.372 0.000 1.051 71 V CA 2.464 64.470 62.300 -0.490 0.000 1.018 71 V CB -0.781 30.782 31.823 -0.432 0.000 0.641 71 V HN 0.502 nan 8.190 nan 0.000 0.445 72 D N -0.014 120.159 120.400 -0.379 0.000 2.144 72 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 72 D C 2.209 178.345 176.300 -0.274 0.000 0.978 72 D CA 1.485 55.228 54.000 -0.428 0.000 0.833 72 D CB -0.302 40.337 40.800 -0.268 0.000 0.961 72 D HN 0.434 nan 8.370 nan 0.000 0.470 73 A N 0.277 122.931 122.820 -0.277 0.000 1.902 73 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 73 A C 2.056 179.630 177.584 -0.016 0.000 1.181 73 A CA 1.846 53.757 52.037 -0.211 0.000 0.623 73 A CB -0.820 18.007 19.000 -0.288 0.000 0.818 73 A HN 0.279 nan 8.150 nan 0.000 0.443 74 H N -2.483 116.481 119.070 -0.176 0.000 2.357 74 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 74 H C 1.829 177.098 175.328 -0.097 0.000 1.082 74 H CA 2.126 58.091 56.048 -0.137 0.000 1.342 74 H CB -0.360 29.249 29.762 -0.256 0.000 1.389 74 H HN 0.566 nan 8.280 nan 0.000 0.511 75 Y N -0.696 119.455 120.300 -0.248 0.000 2.220 75 Y HA -0.207 4.343 4.550 -0.000 0.000 0.291 75 Y C 1.417 177.231 175.900 -0.142 0.000 1.129 75 Y CA 1.365 59.292 58.100 -0.289 0.000 1.161 75 Y CB -0.260 37.940 38.460 -0.434 0.000 0.997 75 Y HN 0.216 nan 8.280 nan 0.000 0.522 76 Y N -0.530 119.798 120.300 0.046 0.000 2.457 76 Y HA 0.098 4.647 4.550 -0.000 0.000 0.292 76 Y C 2.436 178.339 175.900 0.004 0.000 1.125 76 Y CA 0.211 58.322 58.100 0.020 0.000 1.254 76 Y CB -1.118 37.385 38.460 0.071 0.000 1.012 76 Y HN 0.243 nan 8.280 nan 0.000 0.555 77 A N -0.052 122.857 122.820 0.149 0.000 1.930 77 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 77 A C 2.629 180.248 177.584 0.059 0.000 1.175 77 A CA 1.620 53.734 52.037 0.129 0.000 0.627 77 A CB -1.260 17.808 19.000 0.113 0.000 0.815 77 A HN 0.422 nan 8.150 nan 0.000 0.443 78 G N -0.446 108.293 108.800 -0.102 0.000 2.421 78 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 78 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 78 G C 1.500 176.389 174.900 -0.019 0.000 1.171 78 G CA 1.230 46.242 45.100 -0.146 0.000 0.775 78 G HN 0.303 nan 8.290 nan 0.000 0.543 79 V N 1.112 120.989 119.914 -0.061 0.000 2.343 79 V HA -0.185 3.934 4.120 -0.000 0.000 0.247 79 V C 3.155 179.358 176.094 0.183 0.000 1.051 79 V CA 2.343 64.690 62.300 0.078 0.000 1.036 79 V CB -0.947 30.947 31.823 0.118 0.000 0.654 79 V HN 0.391 nan 8.190 nan 0.000 0.451 80 T N -0.885 113.776 114.554 0.179 0.000 2.821 80 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 80 T C 1.751 176.628 174.700 0.295 0.000 1.046 80 T CA 1.928 64.158 62.100 0.217 0.000 1.139 80 T CB -0.376 68.632 68.868 0.233 0.000 0.871 80 T HN 0.599 nan 8.240 nan 0.000 0.454 81 Y N 2.395 122.776 120.300 0.135 0.000 2.181 81 Y HA -0.162 4.387 4.550 -0.000 0.000 0.288 81 Y C 1.902 177.841 175.900 0.066 0.000 1.146 81 Y CA 1.399 59.564 58.100 0.108 0.000 1.164 81 Y CB -0.403 38.078 38.460 0.035 0.000 0.982 81 Y HN 0.106 nan 8.280 nan 0.000 0.515 82 D N -0.831 119.726 120.400 0.262 0.000 2.144 82 D HA -0.221 4.419 4.640 -0.000 0.000 0.199 82 D C 1.904 178.131 176.300 -0.121 0.000 0.984 82 D CA 1.595 55.677 54.000 0.136 0.000 0.834 82 D CB -0.832 40.103 40.800 0.225 0.000 0.955 82 D HN 0.523 nan 8.370 nan 0.000 0.465 83 Y N 0.445 120.517 120.300 -0.380 0.000 2.097 83 Y HA -0.322 4.227 4.550 -0.000 0.000 0.282 83 Y C 2.049 177.606 175.900 -0.571 0.000 1.152 83 Y CA 1.619 59.202 58.100 -0.862 0.000 1.136 83 Y CB -0.682 37.294 38.460 -0.807 0.000 0.975 83 Y HN -0.045 nan 8.280 nan 0.000 0.498 84 Y N 0.689 120.776 120.300 -0.356 0.000 2.274 84 Y HA -0.183 4.366 4.550 -0.000 0.000 0.290 84 Y C 2.653 178.272 175.900 -0.468 0.000 1.145 84 Y CA 2.003 59.865 58.100 -0.397 0.000 1.203 84 Y CB -0.440 37.883 38.460 -0.229 0.000 0.984 84 Y HN 0.174 nan 8.280 nan 0.000 0.533 85 K N -0.005 120.191 120.400 -0.340 0.000 2.007 85 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 85 K C 1.715 178.142 176.600 -0.288 0.000 1.047 85 K CA 1.546 57.635 56.287 -0.329 0.000 0.937 85 K CB -0.073 32.202 32.500 -0.375 0.000 0.718 85 K HN 0.152 nan 8.250 nan 0.000 0.438 86 N N 0.318 118.839 118.700 -0.299 0.000 2.216 86 N HA -0.101 4.638 4.740 -0.000 0.000 0.183 86 N C 1.768 177.063 175.510 -0.358 0.000 1.017 86 N CA 1.170 54.077 53.050 -0.239 0.000 0.861 86 N CB -0.027 38.385 38.487 -0.125 0.000 0.986 86 N HN 0.047 nan 8.380 nan 0.000 0.428 87 V N 0.165 119.696 119.914 -0.639 0.000 2.500 87 V HA -0.042 4.078 4.120 -0.000 0.000 0.243 87 V C 1.198 176.747 176.094 -0.907 0.000 1.039 87 V CA 1.138 62.933 62.300 -0.842 0.000 1.053 87 V CB -0.264 30.762 31.823 -1.328 0.000 0.695 87 V HN 0.369 nan 8.190 nan 0.000 0.463 88 H N -0.733 117.983 119.070 -0.590 0.000 2.755 88 H HA 0.287 4.843 4.556 -0.000 0.000 0.273 88 H C 0.843 175.927 175.328 -0.407 0.000 1.055 88 H CA 0.036 55.712 56.048 -0.619 0.000 1.191 88 H CB -0.063 29.007 29.762 -1.153 0.000 1.536 88 H HN 0.492 nan 8.280 nan 0.000 0.529 89 N N 1.405 119.962 118.700 -0.238 0.000 2.740 89 N HA -0.198 4.541 4.740 -0.000 0.000 0.248 89 N C -0.213 175.225 175.510 -0.120 0.000 1.062 89 N CA 0.080 53.037 53.050 -0.155 0.000 0.704 89 N CB -0.266 38.158 38.487 -0.104 0.000 0.968 89 N HN 0.342 nan 8.380 nan 0.000 0.547 90 R N 1.218 121.631 120.500 -0.145 0.000 2.437 90 R HA 0.372 4.712 4.340 -0.000 0.000 0.310 90 R C -0.436 175.730 176.300 -0.222 0.000 0.955 90 R CA -0.587 55.444 56.100 -0.115 0.000 0.851 90 R CB 0.809 31.084 30.300 -0.042 0.000 1.161 90 R HN 0.157 nan 8.270 nan 0.000 0.446 91 L N 4.276 125.375 121.223 -0.206 0.000 2.282 91 L HA 0.209 4.548 4.340 -0.000 0.000 0.287 91 L C 0.491 177.214 176.870 -0.245 0.000 1.075 91 L CA 0.099 54.795 54.840 -0.240 0.000 0.839 91 L CB 0.879 42.875 42.059 -0.106 0.000 1.219 91 L HN 0.953 nan 8.230 nan 0.000 0.434 92 S N 1.870 117.370 115.700 -0.333 0.000 3.654 92 S HA -0.290 4.180 4.470 -0.000 0.000 0.640 92 S C 0.810 175.207 174.600 -0.339 0.000 2.223 92 S CA 1.091 59.163 58.200 -0.215 0.000 2.391 92 S CB -0.348 62.736 63.200 -0.195 0.000 0.328 92 S HN 0.711 nan 8.310 nan 0.000 1.790 93 Y N 0.894 121.033 120.300 -0.267 0.000 2.395 93 Y HA 0.193 4.743 4.550 -0.000 0.000 0.293 93 Y C 1.804 177.417 175.900 -0.478 0.000 1.123 93 Y CA 1.237 59.099 58.100 -0.396 0.000 1.227 93 Y CB -0.545 37.667 38.460 -0.412 0.000 1.012 93 Y HN 0.609 nan 8.280 nan 0.000 0.552 94 D N -0.487 119.438 120.400 -0.792 0.000 2.339 94 D HA 0.145 4.785 4.640 -0.000 0.000 0.217 94 D C 1.805 177.898 176.300 -0.346 0.000 1.050 94 D CA 0.511 54.062 54.000 -0.747 0.000 0.856 94 D CB -0.104 40.112 40.800 -0.973 0.000 0.922 94 D HN 0.515 nan 8.370 nan 0.000 0.518 95 G N 0.954 109.578 108.800 -0.294 0.000 2.159 95 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 95 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 95 G C 0.600 175.410 174.900 -0.151 0.000 0.977 95 G CA 0.309 45.305 45.100 -0.174 0.000 0.652 95 G HN 0.498 nan 8.290 nan 0.000 0.531 96 N N 0.495 119.080 118.700 -0.192 0.000 2.377 96 N HA 0.154 4.894 4.740 -0.000 0.000 0.259 96 N C 0.525 175.963 175.510 -0.120 0.000 1.332 96 N CA 0.305 53.279 53.050 -0.127 0.000 0.877 96 N CB -0.539 37.883 38.487 -0.107 0.000 1.299 96 N HN 0.456 nan 8.380 nan 0.000 0.501 97 N N -0.404 118.218 118.700 -0.130 0.000 2.776 97 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 97 N C -0.485 174.964 175.510 -0.102 0.000 1.111 97 N CA 0.409 53.433 53.050 -0.043 0.000 0.711 97 N CB -0.800 37.699 38.487 0.019 0.000 1.065 97 N HN 0.385 nan 8.380 nan 0.000 0.556 98 A N 0.293 122.942 122.820 -0.284 0.000 2.561 98 A HA 0.448 4.768 4.320 -0.000 0.000 0.234 98 A C 1.025 178.550 177.584 -0.098 0.000 1.055 98 A CA 0.639 52.507 52.037 -0.282 0.000 0.756 98 A CB 0.250 18.844 19.000 -0.677 0.000 0.986 98 A HN 0.537 nan 8.150 nan 0.000 0.505 99 A N 1.909 124.784 122.820 0.091 0.000 2.462 99 A HA 0.507 4.827 4.320 -0.000 0.000 0.243 99 A C 0.078 177.894 177.584 0.386 0.000 1.076 99 A CA -0.057 52.139 52.037 0.266 0.000 0.773 99 A CB -0.129 19.071 19.000 0.334 0.000 1.010 99 A HN 0.734 nan 8.150 nan 0.000 0.493 100 I N 2.494 123.318 120.570 0.423 0.000 2.339 100 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 100 I C 0.369 176.772 176.117 0.478 0.000 0.994 100 I CA -0.082 61.510 61.300 0.487 0.000 1.191 100 I CB 1.207 39.433 38.000 0.377 0.000 1.343 100 I HN 0.671 nan 8.210 nan 0.000 0.458 101 R N 4.231 125.001 120.500 0.449 0.000 2.637 101 R HA 0.723 5.062 4.340 -0.000 0.000 0.291 101 R C -1.050 175.466 176.300 0.361 0.000 0.963 101 R CA -0.683 55.691 56.100 0.457 0.000 0.901 101 R CB 2.364 32.855 30.300 0.320 0.000 1.160 101 R HN 0.532 nan 8.270 nan 0.000 0.457 102 S N 0.395 116.351 115.700 0.425 0.000 2.549 102 S HA 0.482 4.952 4.470 -0.000 0.000 0.280 102 S C -1.005 173.821 174.600 0.377 0.000 1.109 102 S CA -0.771 57.631 58.200 0.337 0.000 0.905 102 S CB 2.268 65.725 63.200 0.428 0.000 1.081 102 S HN 0.465 nan 8.310 nan 0.000 0.477 103 S N 1.485 117.325 115.700 0.233 0.000 2.500 103 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 103 S C -0.161 174.592 174.600 0.254 0.000 1.092 103 S CA -0.753 57.599 58.200 0.255 0.000 1.030 103 S CB 1.470 64.736 63.200 0.110 0.000 1.031 103 S HN 0.710 nan 8.310 nan 0.000 0.483 104 V N -0.009 120.054 119.914 0.248 0.000 3.158 104 V HA 0.678 4.797 4.120 -0.000 0.000 0.315 104 V C -0.098 176.074 176.094 0.130 0.000 1.148 104 V CA -0.829 61.544 62.300 0.122 0.000 1.042 104 V CB 0.845 32.587 31.823 -0.136 0.000 1.101 104 V HN 0.986 nan 8.190 nan 0.000 0.448 105 H N -1.451 117.732 119.070 0.188 0.000 2.839 105 H HA -0.206 4.350 4.556 0.000 0.000 0.298 105 H C -0.569 174.908 175.328 0.249 0.000 1.224 105 H CA 1.165 57.315 56.048 0.171 0.000 1.144 105 H CB -1.752 27.957 29.762 -0.088 0.000 1.372 105 H HN 0.939 nan 8.280 nan 0.000 0.408 106 Y N 1.234 121.664 120.300 0.217 0.000 2.393 106 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 106 Y C 1.109 177.091 175.900 0.136 0.000 1.029 106 Y CA 1.074 59.244 58.100 0.117 0.000 1.239 106 Y CB 0.620 39.076 38.460 -0.006 0.000 1.170 106 Y HN 0.517 nan 8.280 nan 0.000 0.515 107 S N 3.667 119.159 115.700 -0.348 0.000 3.387 107 S HA -0.250 4.220 4.470 -0.000 0.000 0.633 107 S C -0.978 173.668 174.600 0.076 0.000 2.641 107 S CA 0.809 58.843 58.200 -0.276 0.000 2.931 107 S CB -0.735 62.131 63.200 -0.556 0.000 0.327 107 S HN 0.881 nan 8.310 nan 0.000 1.716 108 Q N 0.107 119.944 119.800 0.062 0.000 2.321 108 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 108 Q C 0.497 176.567 176.000 0.117 0.000 1.032 108 Q CA -0.064 55.773 55.803 0.058 0.000 0.784 108 Q CB 1.606 30.323 28.738 -0.036 0.000 1.264 108 Q HN 1.812 nan 8.270 nan 0.000 0.448 109 G N 1.922 110.802 108.800 0.133 0.000 2.283 109 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.280 109 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.280 109 G C -0.654 174.370 174.900 0.208 0.000 1.029 109 G CA 0.404 45.591 45.100 0.145 0.000 0.840 109 G HN 0.600 nan 8.290 nan 0.000 0.505 110 Y N 0.954 121.333 120.300 0.131 0.000 2.365 110 Y HA 0.476 5.026 4.550 -0.000 0.000 0.340 110 Y C 0.572 176.552 175.900 0.133 0.000 1.016 110 Y CA -1.326 56.864 58.100 0.150 0.000 1.196 110 Y CB 0.711 39.303 38.460 0.220 0.000 1.167 110 Y HN 0.105 nan 8.280 nan 0.000 0.509 111 N N 5.822 124.310 118.700 -0.355 0.000 3.052 111 N HA 0.074 4.814 4.740 -0.000 0.000 0.302 111 N C -0.925 174.230 175.510 -0.592 0.000 1.332 111 N CA 0.134 53.022 53.050 -0.271 0.000 1.129 111 N CB -0.512 38.005 38.487 0.050 0.000 1.436 111 N HN 0.628 nan 8.380 nan 0.000 0.536 112 N N -0.188 118.152 118.700 -0.599 0.000 3.116 112 N HA 0.625 5.365 4.740 -0.000 0.000 0.244 112 N C -1.930 173.595 175.510 0.025 0.000 1.485 112 N CA -0.444 52.382 53.050 -0.373 0.000 0.884 112 N CB 1.589 39.860 38.487 -0.360 0.000 1.415 112 N HN 0.066 nan 8.380 nan 0.000 0.524 113 A N 0.419 123.301 122.820 0.103 0.000 2.574 113 A HA 0.781 5.100 4.320 -0.000 0.000 0.297 113 A C -1.813 175.858 177.584 0.145 0.000 1.062 113 A CA -0.547 51.511 52.037 0.035 0.000 0.686 113 A CB 0.655 19.651 19.000 -0.006 0.000 1.285 113 A HN 0.645 nan 8.150 nan 0.000 0.403 114 F N -1.317 118.551 119.950 -0.136 0.000 2.693 114 F HA 0.686 5.213 4.527 -0.001 0.000 0.309 114 F C -1.026 174.760 175.800 -0.023 0.000 1.129 114 F CA -1.405 56.583 58.000 -0.019 0.000 0.948 114 F CB 1.021 39.999 39.000 -0.037 0.000 1.315 114 F HN 0.795 nan 8.300 nan 0.000 0.447 115 W N 5.199 126.560 121.300 0.102 0.000 2.335 115 W HA 0.269 4.929 4.660 0.000 0.000 0.306 115 W C -0.380 176.191 176.519 0.087 0.000 1.216 115 W CA -0.435 56.919 57.345 0.015 0.000 1.237 115 W CB 1.457 30.968 29.460 0.084 0.000 1.243 115 W HN 0.855 nan 8.180 nan 0.000 0.493 116 N N 4.300 122.648 118.700 -0.587 0.000 2.276 116 N HA 0.123 4.863 4.740 -0.000 0.000 0.212 116 N C 1.092 176.213 175.510 -0.648 0.000 1.127 116 N CA 0.510 53.342 53.050 -0.364 0.000 0.834 116 N CB 0.269 38.669 38.487 -0.145 0.000 1.014 116 N HN 0.783 nan 8.380 nan 0.000 0.491 117 G N -0.989 107.092 108.800 -1.199 0.000 2.258 117 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.233 117 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.233 117 G C 0.821 175.361 174.900 -0.600 0.000 1.006 117 G CA 0.376 45.139 45.100 -0.562 0.000 0.620 117 G HN 0.437 nan 8.290 nan 0.000 0.511 118 S N 0.001 115.133 115.700 -0.947 0.000 2.653 118 S HA 0.421 4.890 4.470 -0.000 0.000 0.259 118 S C 0.215 174.375 174.600 -0.735 0.000 1.076 118 S CA 0.937 58.798 58.200 -0.564 0.000 1.051 118 S CB 1.049 64.074 63.200 -0.292 0.000 0.994 118 S HN 1.126 nan 8.310 nan 0.000 0.552 119 E N -0.144 119.410 120.200 -1.076 0.000 2.432 119 E HA 0.437 4.787 4.350 -0.000 0.000 0.279 119 E C -1.457 174.908 176.600 -0.392 0.000 1.099 119 E CA -0.991 55.113 56.400 -0.493 0.000 0.859 119 E CB 0.521 30.075 29.700 -0.244 0.000 1.402 119 E HN -0.141 nan 8.360 nan 0.000 0.451 120 M N 1.372 120.941 119.600 -0.053 0.000 2.314 120 M HA 0.470 4.950 4.480 -0.000 0.000 0.342 120 M C -0.782 175.242 176.300 -0.460 0.000 1.171 120 M CA -0.857 54.340 55.300 -0.172 0.000 1.098 120 M CB 1.315 33.894 32.600 -0.035 0.000 1.559 120 M HN 0.512 nan 8.290 nan 0.000 0.459 121 V N 3.791 123.183 119.914 -0.870 0.000 2.638 121 V HA 0.453 4.573 4.120 -0.000 0.000 0.306 121 V C -1.507 174.030 176.094 -0.928 0.000 1.052 121 V CA -0.743 60.979 62.300 -0.963 0.000 0.885 121 V CB 1.972 32.777 31.823 -1.697 0.000 0.999 121 V HN 0.702 nan 8.190 nan 0.000 0.424 122 Y N 1.881 122.057 120.300 -0.207 0.000 2.391 122 Y HA 0.722 5.272 4.550 -0.000 0.000 0.341 122 Y C 0.815 176.798 175.900 0.138 0.000 0.965 122 Y CA -0.432 57.650 58.100 -0.030 0.000 1.067 122 Y CB 2.233 40.683 38.460 -0.017 0.000 1.199 122 Y HN 0.769 nan 8.280 nan 0.000 0.450 123 G N 0.982 110.038 108.800 0.427 0.000 2.562 123 G HA2 0.127 4.087 3.960 -0.000 0.000 0.275 123 G HA3 0.127 4.087 3.960 -0.000 0.000 0.275 123 G C 0.064 175.154 174.900 0.318 0.000 1.196 123 G CA -0.445 44.964 45.100 0.516 0.000 0.908 123 G HN 0.675 nan 8.290 nan 0.000 0.524 124 D N -0.337 120.253 120.400 0.317 0.000 2.350 124 D HA 0.241 4.880 4.640 -0.000 0.000 0.213 124 D C 1.594 178.023 176.300 0.216 0.000 1.031 124 D CA 1.219 55.373 54.000 0.257 0.000 0.861 124 D CB 0.288 41.295 40.800 0.344 0.000 0.926 124 D HN 0.895 nan 8.370 nan 0.000 0.520 125 G N 2.046 110.969 108.800 0.205 0.000 2.829 125 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.628 125 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.628 125 G C 0.181 175.191 174.900 0.183 0.000 1.412 125 G CA 0.060 45.284 45.100 0.206 0.000 0.864 125 G HN 0.191 nan 8.290 nan 0.000 0.544 126 D N -1.010 119.489 120.400 0.165 0.000 2.360 126 D HA 0.404 5.044 4.640 -0.000 0.000 0.210 126 D C 1.851 178.204 176.300 0.088 0.000 1.047 126 D CA 1.238 55.305 54.000 0.111 0.000 0.854 126 D CB 0.024 40.876 40.800 0.086 0.000 0.936 126 D HN 2.209 nan 8.370 nan 0.000 0.514 127 G N -0.238 108.623 108.800 0.102 0.000 2.194 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.236 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.236 127 G C 0.972 175.889 174.900 0.027 0.000 0.987 127 G CA 0.407 45.550 45.100 0.072 0.000 0.635 127 G HN 0.388 nan 8.290 nan 0.000 0.520 128 Q N -1.256 118.549 119.800 0.009 0.000 2.619 128 Q HA 0.101 4.441 4.340 -0.000 0.000 0.230 128 Q C 2.490 178.409 176.000 -0.135 0.000 0.871 128 Q CA 1.096 56.868 55.803 -0.051 0.000 0.934 128 Q CB 0.283 28.999 28.738 -0.038 0.000 1.183 128 Q HN 0.434 nan 8.270 nan 0.000 0.631 129 T N 0.279 114.764 114.554 -0.114 0.000 2.851 129 T HA 0.084 4.434 4.350 -0.000 0.000 0.262 129 T C 0.018 174.460 174.700 -0.430 0.000 1.043 129 T CA 1.025 62.958 62.100 -0.278 0.000 1.140 129 T CB 0.103 68.933 68.868 -0.063 0.000 0.872 129 T HN -0.052 nan 8.240 nan 0.000 0.446 130 F N -0.359 119.578 119.950 -0.022 0.000 2.645 130 F HA 0.570 5.096 4.527 -0.000 0.000 0.310 130 F C -0.448 175.375 175.800 0.039 0.000 1.102 130 F CA -1.807 56.214 58.000 0.035 0.000 0.952 130 F CB 1.536 40.586 39.000 0.083 0.000 1.326 130 F HN -0.070 nan 8.300 nan 0.000 0.456 131 I N -0.895 119.847 120.570 0.288 0.000 3.076 131 I HA 0.692 4.861 4.170 -0.000 0.000 0.313 131 I C -2.725 173.511 176.117 0.199 0.000 1.053 131 I CA -2.983 58.433 61.300 0.194 0.000 1.048 131 I CB 1.436 39.514 38.000 0.130 0.000 1.264 131 I HN 0.205 nan 8.210 nan 0.000 0.498 132 P HA 0.008 nan 4.420 nan 0.000 0.258 132 P C 0.242 177.590 177.300 0.081 0.000 1.172 132 P CA 0.320 63.482 63.100 0.103 0.000 0.762 132 P CB 0.349 32.078 31.700 0.049 0.000 0.764 133 L N 3.202 124.478 121.223 0.089 0.000 2.376 133 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 133 L C 2.092 179.007 176.870 0.075 0.000 1.133 133 L CA 1.610 56.509 54.840 0.098 0.000 0.816 133 L CB -0.859 41.254 42.059 0.089 0.000 0.933 133 L HN 0.359 nan 8.230 nan 0.000 0.449 134 S N -1.410 114.208 115.700 -0.137 0.000 2.555 134 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 134 S C 1.962 176.552 174.600 -0.017 0.000 0.978 134 S CA 0.497 58.481 58.200 -0.360 0.000 0.934 134 S CB -0.629 62.074 63.200 -0.828 0.000 0.766 134 S HN 0.383 nan 8.310 nan 0.000 0.533 135 G N 1.079 109.903 108.800 0.040 0.000 2.679 135 G HA2 0.332 4.292 3.960 -0.000 0.000 0.212 135 G HA3 0.332 4.292 3.960 -0.000 0.000 0.212 135 G C 0.535 175.520 174.900 0.142 0.000 1.137 135 G CA 0.141 45.323 45.100 0.138 0.000 0.787 135 G HN 0.674 nan 8.290 nan 0.000 0.534 136 G N 0.018 108.858 108.800 0.068 0.000 2.377 136 G HA2 0.423 4.383 3.960 -0.000 0.000 0.316 136 G HA3 0.423 4.383 3.960 -0.000 0.000 0.316 136 G C 0.688 175.489 174.900 -0.165 0.000 1.115 136 G CA -0.672 44.417 45.100 -0.019 0.000 0.952 136 G HN 0.156 nan 8.290 nan 0.000 0.441 137 I N 1.935 122.250 120.570 -0.424 0.000 2.394 137 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 137 I C 2.112 178.080 176.117 -0.248 0.000 1.136 137 I CA 1.582 62.498 61.300 -0.640 0.000 1.425 137 I CB 0.210 37.708 38.000 -0.837 0.000 1.079 137 I HN 0.567 nan 8.210 nan 0.000 0.425 138 D N 0.290 120.595 120.400 -0.158 0.000 2.178 138 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 138 D C 2.074 178.393 176.300 0.033 0.000 0.974 138 D CA 1.045 55.006 54.000 -0.065 0.000 0.841 138 D CB -0.888 39.872 40.800 -0.067 0.000 0.953 138 D HN 0.283 nan 8.370 nan 0.000 0.478 139 V N 0.664 120.601 119.914 0.037 0.000 2.307 139 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 139 V C 2.799 179.017 176.094 0.206 0.000 1.045 139 V CA 1.240 63.604 62.300 0.105 0.000 1.024 139 V CB -0.383 31.506 31.823 0.110 0.000 0.651 139 V HN 0.128 nan 8.190 nan 0.000 0.449 140 V N 0.374 120.406 119.914 0.196 0.000 2.287 140 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 140 V C 2.663 178.889 176.094 0.219 0.000 1.053 140 V CA 2.265 64.736 62.300 0.285 0.000 1.027 140 V CB -1.088 30.875 31.823 0.233 0.000 0.646 140 V HN 0.571 nan 8.190 nan 0.000 0.447 141 A N -0.956 121.944 122.820 0.135 0.000 1.968 141 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 141 A C 2.058 179.724 177.584 0.137 0.000 1.169 141 A CA 1.815 53.925 52.037 0.121 0.000 0.638 141 A CB -0.801 18.216 19.000 0.029 0.000 0.812 141 A HN 0.792 nan 8.150 nan 0.000 0.446 142 H N -0.313 118.785 119.070 0.047 0.000 2.321 142 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 142 H C 1.936 177.248 175.328 -0.027 0.000 1.087 142 H CA 1.899 57.953 56.048 0.010 0.000 1.319 142 H CB 0.119 29.906 29.762 0.041 0.000 1.379 142 H HN 0.346 nan 8.280 nan 0.000 0.501 143 E N 0.548 120.943 120.200 0.324 0.000 2.106 143 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 143 E C 2.526 179.199 176.600 0.122 0.000 0.984 143 E CA 0.728 57.330 56.400 0.336 0.000 0.806 143 E CB -0.186 29.713 29.700 0.330 0.000 0.750 143 E HN 0.555 nan 8.360 nan 0.000 0.458 144 L N 0.767 122.027 121.223 0.062 0.000 2.201 144 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 144 L C 2.266 178.992 176.870 -0.240 0.000 1.105 144 L CA 1.021 55.796 54.840 -0.108 0.000 0.775 144 L CB -0.331 41.757 42.059 0.048 0.000 0.913 144 L HN 0.087 nan 8.230 nan 0.000 0.440 145 T N -2.312 112.161 114.554 -0.136 0.000 2.962 145 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 145 T C 1.731 176.274 174.700 -0.262 0.000 1.088 145 T CA 0.718 62.715 62.100 -0.173 0.000 1.127 145 T CB -0.237 68.609 68.868 -0.037 0.000 0.883 145 T HN 0.326 nan 8.240 nan 0.000 0.493 146 H N 1.081 120.033 119.070 -0.196 0.000 2.421 146 H HA 0.149 4.705 4.556 -0.000 0.000 0.298 146 H C 2.537 177.632 175.328 -0.389 0.000 1.087 146 H CA 1.139 57.106 56.048 -0.135 0.000 1.330 146 H CB -0.472 29.350 29.762 0.100 0.000 1.388 146 H HN 0.407 nan 8.280 nan 0.000 0.526 147 A N 0.500 122.807 122.820 -0.856 0.000 1.902 147 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 147 A C 2.837 180.227 177.584 -0.322 0.000 1.181 147 A CA 1.536 52.867 52.037 -1.177 0.000 0.623 147 A CB -0.829 16.869 19.000 -2.171 0.000 0.818 147 A HN 0.210 nan 8.150 nan 0.000 0.443 148 V N -0.225 119.505 119.914 -0.308 0.000 2.287 148 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 148 V C 2.757 178.807 176.094 -0.073 0.000 1.053 148 V CA 2.565 64.750 62.300 -0.192 0.000 1.027 148 V CB -1.368 30.217 31.823 -0.397 0.000 0.646 148 V HN 0.604 nan 8.190 nan 0.000 0.447 149 T N -0.411 114.096 114.554 -0.078 0.000 2.684 149 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 149 T C 1.661 176.373 174.700 0.019 0.000 1.036 149 T CA 1.780 63.864 62.100 -0.025 0.000 1.148 149 T CB -0.451 68.421 68.868 0.007 0.000 0.863 149 T HN 0.472 nan 8.240 nan 0.000 0.436 150 D N 0.139 120.580 120.400 0.069 0.000 2.149 150 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 150 D C 1.529 177.810 176.300 -0.031 0.000 0.990 150 D CA 1.155 55.198 54.000 0.070 0.000 0.839 150 D CB -0.296 40.596 40.800 0.153 0.000 0.948 150 D HN 0.491 nan 8.370 nan 0.000 0.460 151 Y N 0.060 120.379 120.300 0.033 0.000 2.544 151 Y HA 0.004 4.554 4.550 -0.000 0.000 0.286 151 Y C 2.118 178.008 175.900 -0.017 0.000 1.141 151 Y CA 0.854 58.975 58.100 0.036 0.000 1.299 151 Y CB 0.188 38.684 38.460 0.061 0.000 1.030 151 Y HN 0.052 nan 8.280 nan 0.000 0.543 152 T N -4.510 110.081 114.554 0.062 0.000 3.066 152 T HA 0.330 4.680 4.350 -0.000 0.000 0.176 152 T C 2.156 176.833 174.700 -0.038 0.000 0.826 152 T CA 0.360 62.450 62.100 -0.017 0.000 1.280 152 T CB -0.816 67.994 68.868 -0.096 0.000 2.214 152 T HN -0.077 nan 8.240 nan 0.000 0.399 153 A N 1.200 123.988 122.820 -0.054 0.000 1.940 153 A HA 0.380 4.700 4.320 -0.000 0.000 0.219 153 A C 2.172 179.738 177.584 -0.030 0.000 1.176 153 A CA 1.909 53.921 52.037 -0.041 0.000 0.631 153 A CB -1.706 17.274 19.000 -0.034 0.000 0.814 153 A HN 2.067 nan 8.150 nan 0.000 0.446 154 G N -1.530 107.253 108.800 -0.028 0.000 2.182 154 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 154 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 154 G C -0.018 174.858 174.900 -0.040 0.000 1.042 154 G CA 0.145 45.231 45.100 -0.023 0.000 0.775 154 G HN 0.528 nan 8.290 nan 0.000 0.501 155 L N 0.837 122.015 121.223 -0.075 0.000 2.584 155 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 155 L C 1.808 178.572 176.870 -0.176 0.000 1.195 155 L CA -0.110 54.668 54.840 -0.104 0.000 0.920 155 L CB 0.245 42.240 42.059 -0.108 0.000 1.173 155 L HN 0.447 nan 8.230 nan 0.000 0.489 156 I N 0.249 120.772 120.570 -0.079 0.000 2.836 156 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 156 I C -0.311 175.764 176.117 -0.070 0.000 1.174 156 I CA -0.208 61.076 61.300 -0.026 0.000 1.405 156 I CB 0.270 38.289 38.000 0.032 0.000 1.385 156 I HN 0.366 nan 8.210 nan 0.000 0.594 157 Y N 4.112 124.423 120.300 0.019 0.000 2.930 157 Y HA 0.242 4.792 4.550 0.000 0.000 0.386 157 Y C 0.328 176.238 175.900 0.016 0.000 1.185 157 Y CA -0.090 58.016 58.100 0.011 0.000 1.922 157 Y CB -0.483 37.970 38.460 -0.013 0.000 2.006 157 Y HN 0.630 nan 8.280 nan 0.000 0.431 158 Q N -1.313 118.546 119.800 0.098 0.000 2.647 158 Q HA 0.330 4.670 4.340 -0.000 0.000 0.283 158 Q C -0.712 175.319 176.000 0.051 0.000 0.943 158 Q CA -1.118 54.734 55.803 0.083 0.000 0.813 158 Q CB 1.234 30.020 28.738 0.079 0.000 1.477 158 Q HN 0.220 nan 8.270 nan 0.000 0.393 159 N N 0.678 119.406 118.700 0.048 0.000 1.279 159 N HA -0.281 4.459 4.740 -0.000 0.000 0.104 159 N C 0.544 176.054 175.510 0.001 0.000 0.824 159 N CA 1.530 54.587 53.050 0.012 0.000 0.843 159 N CB -0.786 37.694 38.487 -0.011 0.000 0.916 159 N HN 0.885 nan 8.380 nan 0.000 0.671 160 E N 0.323 120.482 120.200 -0.068 0.000 2.110 160 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 160 E C 1.746 178.420 176.600 0.124 0.000 0.988 160 E CA 1.623 57.961 56.400 -0.104 0.000 0.804 160 E CB -0.145 29.360 29.700 -0.325 0.000 0.745 160 E HN 0.475 nan 8.360 nan 0.000 0.458 161 S N 0.446 116.190 115.700 0.073 0.000 2.382 161 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 161 S C 2.090 176.721 174.600 0.052 0.000 1.027 161 S CA 0.942 59.189 58.200 0.078 0.000 0.991 161 S CB -0.370 62.845 63.200 0.024 0.000 0.823 161 S HN 0.442 nan 8.310 nan 0.000 0.469 162 G N 1.431 110.252 108.800 0.035 0.000 2.408 162 G HA2 0.031 3.991 3.960 -0.000 0.000 0.217 162 G HA3 0.031 3.991 3.960 -0.000 0.000 0.217 162 G C 1.537 176.478 174.900 0.069 0.000 1.150 162 G CA 0.734 45.836 45.100 0.003 0.000 0.776 162 G HN 0.585 nan 8.290 nan 0.000 0.542 163 A N 0.834 123.751 122.820 0.162 0.000 1.898 163 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 163 A C 2.372 180.115 177.584 0.264 0.000 1.181 163 A CA 1.176 53.366 52.037 0.256 0.000 0.620 163 A CB -0.341 18.924 19.000 0.442 0.000 0.819 163 A HN 0.365 nan 8.150 nan 0.000 0.442 164 I N 0.090 120.841 120.570 0.302 0.000 2.163 164 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 164 I C 2.521 178.716 176.117 0.131 0.000 1.085 164 I CA 1.497 62.918 61.300 0.201 0.000 1.347 164 I CB -0.453 37.669 38.000 0.204 0.000 1.044 164 I HN 0.402 nan 8.210 nan 0.000 0.408 165 N N 0.920 119.667 118.700 0.077 0.000 2.069 165 N HA -0.225 4.514 4.740 -0.000 0.000 0.191 165 N C 1.761 177.343 175.510 0.121 0.000 1.031 165 N CA 1.640 54.712 53.050 0.035 0.000 0.852 165 N CB -0.083 38.304 38.487 -0.167 0.000 1.018 165 N HN 0.261 nan 8.380 nan 0.000 0.423 166 E N 0.631 120.929 120.200 0.163 0.000 2.077 166 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 166 E C 1.919 178.604 176.600 0.142 0.000 0.989 166 E CA 1.032 57.562 56.400 0.216 0.000 0.800 166 E CB -0.577 29.230 29.700 0.178 0.000 0.746 166 E HN 0.466 nan 8.360 nan 0.000 0.452 167 A N 1.623 124.516 122.820 0.121 0.000 1.902 167 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 167 A C 2.249 179.850 177.584 0.029 0.000 1.181 167 A CA 1.096 53.180 52.037 0.078 0.000 0.623 167 A CB -0.514 18.520 19.000 0.056 0.000 0.818 167 A HN 0.146 nan 8.150 nan 0.000 0.443 168 I N -0.074 120.537 120.570 0.068 0.000 2.208 168 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 168 I C 2.584 178.750 176.117 0.081 0.000 1.097 168 I CA 1.738 63.117 61.300 0.132 0.000 1.363 168 I CB -1.300 36.829 38.000 0.215 0.000 1.051 168 I HN 0.243 nan 8.210 nan 0.000 0.413 169 S N 0.450 116.062 115.700 -0.147 0.000 2.382 169 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 169 S C 1.582 176.069 174.600 -0.188 0.000 1.027 169 S CA 1.268 59.194 58.200 -0.455 0.000 0.991 169 S CB -0.147 62.188 63.200 -1.441 0.000 0.823 169 S HN 0.411 nan 8.310 nan 0.000 0.469 170 D N 1.283 121.701 120.400 0.029 0.000 2.097 170 D HA -0.009 4.631 4.640 -0.000 0.000 0.197 170 D C 1.840 178.148 176.300 0.014 0.000 0.984 170 D CA 0.764 54.862 54.000 0.164 0.000 0.826 170 D CB -0.340 40.562 40.800 0.168 0.000 0.973 170 D HN 0.338 nan 8.370 nan 0.000 0.460 171 I N -0.015 120.499 120.570 -0.093 0.000 2.099 171 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 171 I C 2.078 177.971 176.117 -0.374 0.000 1.066 171 I CA 1.029 62.159 61.300 -0.282 0.000 1.324 171 I CB -0.241 37.435 38.000 -0.540 0.000 1.037 171 I HN -0.080 nan 8.210 nan 0.000 0.401 172 F N 0.814 120.724 119.950 -0.066 0.000 2.259 172 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 172 F C 2.463 178.159 175.800 -0.174 0.000 1.088 172 F CA 1.227 59.168 58.000 -0.099 0.000 1.358 172 F CB -1.223 37.798 39.000 0.035 0.000 1.040 172 F HN 0.010 nan 8.300 nan 0.000 0.505 173 G N -0.908 107.911 108.800 0.033 0.000 2.421 173 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 173 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 173 G C 1.784 176.624 174.900 -0.100 0.000 1.171 173 G CA 1.528 46.627 45.100 -0.001 0.000 0.775 173 G HN 0.281 nan 8.290 nan 0.000 0.543 174 T N 1.343 115.827 114.554 -0.117 0.000 2.777 174 T HA -0.013 4.336 4.350 -0.000 0.000 0.266 174 T C 2.445 177.048 174.700 -0.163 0.000 1.040 174 T CA 0.863 62.854 62.100 -0.181 0.000 1.141 174 T CB -0.213 68.516 68.868 -0.231 0.000 0.868 174 T HN 0.150 nan 8.240 nan 0.000 0.444 175 L N 0.756 121.846 121.223 -0.223 0.000 2.083 175 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 175 L C 2.588 179.278 176.870 -0.301 0.000 1.083 175 L CA 0.820 55.538 54.840 -0.204 0.000 0.752 175 L CB -0.682 41.258 42.059 -0.199 0.000 0.899 175 L HN 0.155 nan 8.230 nan 0.000 0.433 176 V N -0.174 119.452 119.914 -0.481 0.000 2.427 176 V HA -0.263 3.856 4.120 -0.000 0.000 0.248 176 V C 2.460 178.477 176.094 -0.129 0.000 1.051 176 V CA 1.808 63.844 62.300 -0.439 0.000 1.048 176 V CB -0.354 31.244 31.823 -0.375 0.000 0.666 176 V HN 0.493 nan 8.190 nan 0.000 0.456 177 E N -0.317 119.782 120.200 -0.167 0.000 2.110 177 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 177 E C 2.048 178.512 176.600 -0.228 0.000 0.988 177 E CA 1.434 57.709 56.400 -0.208 0.000 0.804 177 E CB -0.140 29.385 29.700 -0.291 0.000 0.745 177 E HN 0.592 nan 8.360 nan 0.000 0.458 178 F N -0.537 119.308 119.950 -0.174 0.000 2.206 178 F HA -0.122 4.404 4.527 -0.000 0.000 0.298 178 F C 2.174 177.960 175.800 -0.022 0.000 1.090 178 F CA 1.247 59.173 58.000 -0.123 0.000 1.323 178 F CB -0.485 38.420 39.000 -0.157 0.000 1.028 178 F HN 0.166 nan 8.300 nan 0.000 0.492 179 Y N 0.648 120.991 120.300 0.072 0.000 2.181 179 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 179 Y C 2.184 178.113 175.900 0.048 0.000 1.146 179 Y CA 1.326 59.474 58.100 0.080 0.000 1.164 179 Y CB -0.543 37.985 38.460 0.113 0.000 0.982 179 Y HN -0.043 nan 8.280 nan 0.000 0.515 180 A N -0.032 122.798 122.820 0.017 0.000 2.238 180 A HA 0.016 4.336 4.320 -0.000 0.000 0.208 180 A C 1.066 178.607 177.584 -0.072 0.000 1.177 180 A CA 0.721 52.718 52.037 -0.068 0.000 0.804 180 A CB -0.782 18.252 19.000 0.056 0.000 0.823 180 A HN 0.656 nan 8.150 nan 0.000 0.482 181 N N -0.596 118.060 118.700 -0.074 0.000 2.727 181 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 181 N C -0.461 174.995 175.510 -0.090 0.000 1.048 181 N CA 0.942 53.945 53.050 -0.079 0.000 0.714 181 N CB -1.458 36.997 38.487 -0.054 0.000 0.959 181 N HN 0.529 nan 8.380 nan 0.000 0.544 182 K N 1.337 121.667 120.400 -0.118 0.000 2.184 182 K HA 0.118 4.438 4.320 -0.000 0.000 0.259 182 K C -0.059 176.450 176.600 -0.152 0.000 1.119 182 K CA -0.483 55.744 56.287 -0.099 0.000 0.991 182 K CB -0.053 32.398 32.500 -0.082 0.000 1.522 182 K HN 0.278 nan 8.250 nan 0.000 0.405 183 N N 2.851 121.475 118.700 -0.127 0.000 2.678 183 N HA -0.143 4.596 4.740 -0.000 0.000 0.268 183 N C -2.507 172.856 175.510 -0.245 0.000 1.010 183 N CA 0.403 53.370 53.050 -0.138 0.000 0.784 183 N CB -0.440 37.994 38.487 -0.088 0.000 0.905 183 N HN 0.416 nan 8.380 nan 0.000 0.552 184 P HA 0.209 nan 4.420 nan 0.000 0.274 184 P C -0.201 176.696 177.300 -0.672 0.000 1.231 184 P CA 0.247 62.862 63.100 -0.807 0.000 0.790 184 P CB 0.887 31.621 31.700 -1.610 0.000 0.951 185 D N -0.417 119.585 120.400 -0.664 0.000 2.768 185 D HA 0.243 4.883 4.640 -0.000 0.000 0.327 185 D C -1.152 175.013 176.300 -0.226 0.000 1.302 185 D CA -0.585 53.274 54.000 -0.234 0.000 0.897 185 D CB -0.162 40.605 40.800 -0.055 0.000 1.420 185 D HN 0.235 nan 8.370 nan 0.000 0.494 186 W N 0.165 121.532 121.300 0.112 0.000 3.067 186 W HA 0.351 5.011 4.660 -0.000 0.000 0.417 186 W C -0.052 176.488 176.519 0.035 0.000 1.029 186 W CA -0.382 57.037 57.345 0.124 0.000 1.992 186 W CB 0.559 30.108 29.460 0.148 0.000 1.122 186 W HN 0.065 nan 8.180 nan 0.000 0.681 187 E N 0.618 120.897 120.200 0.131 0.000 2.232 187 E HA 0.413 4.763 4.350 -0.000 0.000 0.265 187 E C -0.195 176.430 176.600 0.041 0.000 1.001 187 E CA -0.694 55.767 56.400 0.101 0.000 0.870 187 E CB 2.203 31.956 29.700 0.088 0.000 1.175 187 E HN -0.206 nan 8.360 nan 0.000 0.407 188 I N 0.310 120.890 120.570 0.017 0.000 2.436 188 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 188 I C 1.002 177.085 176.117 -0.058 0.000 1.010 188 I CA -0.231 61.059 61.300 -0.017 0.000 1.098 188 I CB 0.724 38.719 38.000 -0.008 0.000 1.266 188 I HN 0.792 nan 8.210 nan 0.000 0.434 189 G N 5.202 113.988 108.800 -0.023 0.000 2.143 189 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 189 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 189 G C 0.916 175.851 174.900 0.058 0.000 0.981 189 G CA 0.477 45.594 45.100 0.028 0.000 0.665 189 G HN 0.759 nan 8.290 nan 0.000 0.528 190 E N 0.719 120.935 120.200 0.027 0.000 2.268 190 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 190 E C 1.187 177.829 176.600 0.069 0.000 0.995 190 E CA 1.460 57.894 56.400 0.058 0.000 0.836 190 E CB -0.264 29.459 29.700 0.039 0.000 0.763 190 E HN 0.413 nan 8.360 nan 0.000 0.491 191 D N 0.997 121.429 120.400 0.054 0.000 2.317 191 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 191 D C 1.769 178.125 176.300 0.094 0.000 0.966 191 D CA 1.321 55.353 54.000 0.054 0.000 0.876 191 D CB 0.605 41.423 40.800 0.030 0.000 0.927 191 D HN 0.332 nan 8.370 nan 0.000 0.519 192 V N -2.764 117.244 119.914 0.157 0.000 3.432 192 V HA 0.253 4.372 4.120 -0.000 0.000 0.298 192 V C 0.072 176.331 176.094 0.275 0.000 1.464 192 V CA -0.704 61.731 62.300 0.225 0.000 1.046 192 V CB -0.737 31.260 31.823 0.290 0.000 0.887 192 V HN -0.116 nan 8.190 nan 0.000 0.441 193 Y N 3.249 123.535 120.300 -0.023 0.000 2.310 193 Y HA 0.491 5.041 4.550 -0.000 0.000 0.326 193 Y C 1.161 176.904 175.900 -0.262 0.000 1.151 193 Y CA 0.050 57.947 58.100 -0.339 0.000 1.195 193 Y CB 1.002 39.260 38.460 -0.336 0.000 1.210 193 Y HN 0.584 nan 8.280 nan 0.000 0.483 194 T N 5.198 119.266 114.554 -0.811 0.000 2.835 194 T HA -0.131 4.219 4.350 -0.000 0.000 0.469 194 T C -1.889 172.651 174.700 -0.267 0.000 0.780 194 T CA 0.099 61.848 62.100 -0.585 0.000 2.422 194 T CB -1.113 67.297 68.868 -0.762 0.000 1.640 194 T HN 0.679 nan 8.240 nan 0.000 0.525 195 P HA -0.063 nan 4.420 nan 0.000 0.218 195 P C 1.733 178.993 177.300 -0.067 0.000 1.146 195 P CA 1.623 64.681 63.100 -0.070 0.000 0.813 195 P CB -0.477 31.205 31.700 -0.029 0.000 0.778 196 G N -1.042 107.706 108.800 -0.088 0.000 2.920 196 G HA2 0.131 4.091 3.960 -0.000 0.000 0.208 196 G HA3 0.131 4.091 3.960 -0.000 0.000 0.208 196 G C 0.609 175.468 174.900 -0.067 0.000 1.159 196 G CA -0.039 45.020 45.100 -0.068 0.000 0.784 196 G HN 0.257 nan 8.290 nan 0.000 0.535 197 I N 1.015 121.534 120.570 -0.085 0.000 2.418 197 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 197 I C -0.300 175.798 176.117 -0.032 0.000 1.008 197 I CA -0.478 60.786 61.300 -0.060 0.000 1.104 197 I CB 2.164 40.112 38.000 -0.087 0.000 1.264 197 I HN -0.158 nan 8.210 nan 0.000 0.438 198 S N 3.197 118.891 115.700 -0.010 0.000 2.652 198 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 198 S C 1.054 175.669 174.600 0.026 0.000 1.243 198 S CA 0.483 58.687 58.200 0.006 0.000 0.999 198 S CB 1.457 64.660 63.200 0.006 0.000 0.973 198 S HN 1.075 nan 8.310 nan 0.000 0.544 199 G N 1.331 110.156 108.800 0.041 0.000 2.205 199 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.261 199 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.261 199 G C -0.107 174.859 174.900 0.110 0.000 0.980 199 G CA 0.469 45.606 45.100 0.062 0.000 0.632 199 G HN 0.797 nan 8.290 nan 0.000 0.533 200 D N 0.233 120.713 120.400 0.135 0.000 2.564 200 D HA 0.799 5.439 4.640 -0.000 0.000 0.273 200 D C 0.519 176.934 176.300 0.190 0.000 1.192 200 D CA 0.220 54.361 54.000 0.234 0.000 1.080 200 D CB 1.195 42.137 40.800 0.236 0.000 1.160 200 D HN 1.139 nan 8.370 nan 0.000 0.607 201 S N -2.104 113.630 115.700 0.058 0.000 2.655 201 S HA 0.244 4.714 4.470 -0.000 0.000 0.266 201 S C 0.186 174.314 174.600 -0.788 0.000 1.149 201 S CA -0.770 57.328 58.200 -0.169 0.000 0.818 201 S CB 0.660 63.837 63.200 -0.037 0.000 1.130 201 S HN 0.268 nan 8.310 nan 0.000 0.476 202 L N 0.694 121.421 121.223 -0.826 0.000 2.095 202 L HA 0.439 4.779 4.340 -0.000 0.000 0.204 202 L C 0.973 177.475 176.870 -0.613 0.000 1.080 202 L CA 1.662 55.945 54.840 -0.928 0.000 0.759 202 L CB -0.660 41.057 42.059 -0.570 0.000 0.914 202 L HN 0.722 nan 8.230 nan 0.000 0.439 203 R N -2.324 117.991 120.500 -0.307 0.000 2.764 203 R HA 0.471 4.811 4.340 -0.000 0.000 0.270 203 R C -1.147 175.256 176.300 0.172 0.000 1.014 203 R CA -0.540 55.557 56.100 -0.005 0.000 0.904 203 R CB 1.880 32.203 30.300 0.038 0.000 1.236 203 R HN -0.085 nan 8.270 nan 0.000 0.466 204 S N 0.916 116.774 115.700 0.262 0.000 2.532 204 S HA 0.327 4.797 4.470 -0.000 0.000 0.299 204 S C 0.593 175.238 174.600 0.075 0.000 1.105 204 S CA -0.639 57.661 58.200 0.166 0.000 1.018 204 S CB 1.275 64.532 63.200 0.095 0.000 1.021 204 S HN 0.659 nan 8.310 nan 0.000 0.483 205 M N 3.008 122.656 119.600 0.081 0.000 2.334 205 M HA 0.004 4.483 4.480 -0.000 0.000 0.266 205 M C 2.214 178.384 176.300 -0.217 0.000 1.082 205 M CA 1.013 56.340 55.300 0.044 0.000 1.141 205 M CB -0.328 32.426 32.600 0.257 0.000 1.380 205 M HN 0.806 nan 8.290 nan 0.000 0.440 206 S N -0.779 114.666 115.700 -0.424 0.000 2.436 206 S HA -0.070 4.399 4.470 -0.000 0.000 0.228 206 S C 0.601 174.818 174.600 -0.639 0.000 1.014 206 S CA 0.892 58.404 58.200 -1.148 0.000 0.950 206 S CB -0.034 62.522 63.200 -1.074 0.000 0.784 206 S HN 0.404 nan 8.310 nan 0.000 0.504 207 D N 0.916 121.120 120.400 -0.326 0.000 2.527 207 D HA 0.395 5.034 4.640 -0.000 0.000 0.242 207 D C -2.558 173.668 176.300 -0.123 0.000 1.285 207 D CA -1.980 51.894 54.000 -0.211 0.000 0.886 207 D CB 1.398 42.079 40.800 -0.199 0.000 1.402 207 D HN -0.082 nan 8.370 nan 0.000 0.528 208 P HA -0.067 nan 4.420 nan 0.000 0.218 208 P C 1.173 178.492 177.300 0.033 0.000 1.148 208 P CA 0.978 64.095 63.100 0.028 0.000 0.822 208 P CB 0.288 32.026 31.700 0.065 0.000 0.784 209 A N -0.146 122.681 122.820 0.013 0.000 2.121 209 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 209 A C 2.229 179.775 177.584 -0.064 0.000 1.154 209 A CA 1.250 53.298 52.037 0.018 0.000 0.679 209 A CB -1.119 17.907 19.000 0.045 0.000 0.795 209 A HN 0.131 nan 8.150 nan 0.000 0.458 210 K N -1.107 119.180 120.400 -0.187 0.000 2.089 210 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 210 K C 0.600 176.928 176.600 -0.453 0.000 1.048 210 K CA 2.020 58.067 56.287 -0.401 0.000 0.926 210 K CB -0.297 31.806 32.500 -0.661 0.000 0.714 210 K HN 0.548 nan 8.250 nan 0.000 0.448 211 Y N -0.688 119.617 120.300 0.009 0.000 2.571 211 Y HA 0.289 4.839 4.550 -0.000 0.000 0.275 211 Y C 1.118 177.028 175.900 0.017 0.000 1.179 211 Y CA -0.006 58.100 58.100 0.010 0.000 1.242 211 Y CB 0.864 39.321 38.460 -0.004 0.000 1.126 211 Y HN 0.350 nan 8.280 nan 0.000 0.524 212 G N -0.231 108.627 108.800 0.098 0.000 2.159 212 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 212 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 212 G C -0.205 174.753 174.900 0.097 0.000 0.977 212 G CA 0.067 45.218 45.100 0.086 0.000 0.652 212 G HN 0.275 nan 8.290 nan 0.000 0.531 213 D N 1.267 121.736 120.400 0.115 0.000 2.294 213 D HA 0.475 5.115 4.640 -0.000 0.000 0.250 213 D C -1.944 174.436 176.300 0.134 0.000 1.058 213 D CA -1.213 52.860 54.000 0.122 0.000 0.950 213 D CB 1.397 42.279 40.800 0.135 0.000 1.158 213 D HN 0.144 nan 8.370 nan 0.000 0.453 214 P HA 0.096 nan 4.420 nan 0.000 0.271 214 P C -0.206 177.222 177.300 0.214 0.000 1.218 214 P CA -0.160 63.051 63.100 0.186 0.000 0.780 214 P CB 0.760 32.576 31.700 0.194 0.000 0.901 215 D N -0.627 119.944 120.400 0.285 0.000 2.535 215 D HA 0.103 4.743 4.640 -0.000 0.000 0.229 215 D C 0.002 176.609 176.300 0.511 0.000 1.238 215 D CA 0.062 54.270 54.000 0.347 0.000 0.824 215 D CB -0.252 40.765 40.800 0.362 0.000 1.045 215 D HN 0.400 nan 8.370 nan 0.000 0.500 216 H N -0.725 118.499 119.070 0.257 0.000 3.085 216 H HA 0.063 4.619 4.556 -0.000 0.000 0.356 216 H C -0.873 174.563 175.328 0.181 0.000 1.178 216 H CA -0.545 55.600 56.048 0.161 0.000 1.214 216 H CB 1.259 30.923 29.762 -0.163 0.000 1.881 216 H HN -0.175 nan 8.280 nan 0.000 0.538 217 Y N 3.100 123.320 120.300 -0.133 0.000 2.274 217 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 217 Y C 2.446 178.442 175.900 0.160 0.000 1.145 217 Y CA 2.390 60.540 58.100 0.083 0.000 1.203 217 Y CB 0.078 38.564 38.460 0.043 0.000 0.984 217 Y HN 0.576 nan 8.280 nan 0.000 0.533 218 S N -0.768 115.142 115.700 0.349 0.000 2.474 218 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 218 S C 1.409 176.031 174.600 0.037 0.000 0.997 218 S CA 0.981 59.261 58.200 0.133 0.000 0.949 218 S CB -0.378 62.889 63.200 0.111 0.000 0.766 218 S HN 0.512 nan 8.310 nan 0.000 0.517 219 K N 1.494 121.944 120.400 0.083 0.000 2.397 219 K HA 0.157 4.476 4.320 -0.000 0.000 0.202 219 K C 0.479 177.117 176.600 0.063 0.000 1.022 219 K CA -0.375 55.953 56.287 0.068 0.000 1.141 219 K CB 0.282 32.851 32.500 0.116 0.000 0.857 219 K HN 0.571 nan 8.250 nan 0.000 0.514 220 R N 0.491 120.980 120.500 -0.018 0.000 2.734 220 R HA -0.013 4.327 4.340 -0.000 0.000 0.266 220 R C -0.575 175.742 176.300 0.028 0.000 1.044 220 R CA -0.315 55.780 56.100 -0.008 0.000 1.128 220 R CB 0.118 30.300 30.300 -0.197 0.000 1.010 220 R HN -0.059 nan 8.270 nan 0.000 0.461 221 Y N 2.018 122.304 120.300 -0.022 0.000 2.359 221 Y HA 0.091 4.641 4.550 -0.000 0.000 0.334 221 Y C 0.682 176.558 175.900 -0.040 0.000 1.058 221 Y CA 0.265 58.358 58.100 -0.011 0.000 1.244 221 Y CB 1.281 39.757 38.460 0.028 0.000 1.187 221 Y HN 0.843 nan 8.280 nan 0.000 0.510 222 T N 1.402 115.533 114.554 -0.704 0.000 3.044 222 T HA 0.380 4.730 4.350 -0.000 0.000 0.260 222 T C 0.878 175.174 174.700 -0.673 0.000 1.019 222 T CA 0.146 61.917 62.100 -0.549 0.000 0.921 222 T CB -0.290 68.394 68.868 -0.307 0.000 1.053 222 T HN 0.723 nan 8.240 nan 0.000 0.533 223 G N 1.603 109.663 108.800 -1.234 0.000 2.489 223 G HA2 0.381 4.341 3.960 -0.000 0.000 0.271 223 G HA3 0.381 4.341 3.960 -0.000 0.000 0.271 223 G C 1.022 175.799 174.900 -0.205 0.000 1.427 223 G CA 0.358 45.122 45.100 -0.559 0.000 1.057 223 G HN 0.376 nan 8.290 nan 0.000 0.532 224 T N -2.639 111.948 114.554 0.054 0.000 3.001 224 T HA 0.194 4.543 4.350 -0.000 0.000 0.251 224 T C 0.864 175.680 174.700 0.192 0.000 1.040 224 T CA -0.013 62.150 62.100 0.105 0.000 0.985 224 T CB 0.137 69.041 68.868 0.060 0.000 1.011 224 T HN 0.341 nan 8.240 nan 0.000 0.509 225 Q N 1.785 121.764 119.800 0.298 0.000 2.454 225 Q HA 0.128 4.468 4.340 -0.000 0.000 0.247 225 Q C 0.123 176.235 176.000 0.186 0.000 1.028 225 Q CA 0.352 56.271 55.803 0.194 0.000 0.910 225 Q CB 0.153 28.965 28.738 0.125 0.000 1.276 225 Q HN 0.440 nan 8.270 nan 0.000 0.489 226 D N 0.709 121.183 120.400 0.124 0.000 2.772 226 D HA -0.239 4.401 4.640 -0.000 0.000 0.233 226 D C -0.931 175.472 176.300 0.171 0.000 1.143 226 D CA 1.134 55.228 54.000 0.157 0.000 0.700 226 D CB -1.641 39.246 40.800 0.144 0.000 1.076 226 D HN 0.920 nan 8.370 nan 0.000 0.430 227 N N -1.348 117.435 118.700 0.139 0.000 2.740 227 N HA -0.179 4.560 4.740 -0.000 0.000 0.248 227 N C 0.762 176.347 175.510 0.125 0.000 1.062 227 N CA 1.211 54.332 53.050 0.118 0.000 0.704 227 N CB -1.170 37.387 38.487 0.116 0.000 0.968 227 N HN 0.840 nan 8.380 nan 0.000 0.547 228 G N -1.538 107.360 108.800 0.163 0.000 2.149 228 G HA2 0.085 4.045 3.960 -0.000 0.000 0.235 228 G HA3 0.085 4.045 3.960 -0.000 0.000 0.235 228 G C 0.771 175.822 174.900 0.253 0.000 1.018 228 G CA 0.498 45.695 45.100 0.161 0.000 0.728 228 G HN 1.543 nan 8.290 nan 0.000 0.508 229 G N -2.299 106.693 108.800 0.321 0.000 2.171 229 G HA2 0.001 3.960 3.960 -0.000 0.000 0.238 229 G HA3 0.001 3.960 3.960 -0.000 0.000 0.238 229 G C 1.664 176.679 174.900 0.191 0.000 1.039 229 G CA 1.388 46.670 45.100 0.303 0.000 0.759 229 G HN 2.151 nan 8.290 nan 0.000 0.501 230 V N -3.280 116.706 119.914 0.120 0.000 2.515 230 V HA -0.084 4.036 4.120 -0.000 0.000 0.250 230 V C 2.045 178.113 176.094 -0.042 0.000 1.058 230 V CA 2.615 64.928 62.300 0.022 0.000 1.064 230 V CB -0.696 31.094 31.823 -0.055 0.000 0.675 230 V HN 0.524 nan 8.190 nan 0.000 0.461 231 H N -0.415 118.748 119.070 0.156 0.000 2.544 231 H HA 0.347 4.903 4.556 -0.000 0.000 0.269 231 H C 2.016 177.415 175.328 0.118 0.000 0.970 231 H CA 1.389 57.520 56.048 0.139 0.000 1.219 231 H CB 0.108 29.927 29.762 0.095 0.000 1.421 231 H HN 0.418 nan 8.280 nan 0.000 0.555 232 I N 0.048 120.740 120.570 0.203 0.000 2.385 232 I HA -0.139 4.031 4.170 -0.000 0.000 0.244 232 I C 1.483 177.717 176.117 0.195 0.000 1.089 232 I CA 0.544 61.935 61.300 0.152 0.000 1.410 232 I CB 0.006 38.042 38.000 0.060 0.000 1.117 232 I HN 0.172 nan 8.210 nan 0.000 0.429 233 N N 0.835 119.678 118.700 0.238 0.000 2.512 233 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 233 N C 1.884 177.620 175.510 0.377 0.000 1.073 233 N CA 1.210 54.452 53.050 0.320 0.000 0.911 233 N CB -0.186 38.489 38.487 0.313 0.000 0.964 233 N HN 0.349 nan 8.380 nan 0.000 0.447 234 S N -0.917 114.947 115.700 0.275 0.000 2.447 234 S HA -0.036 4.434 4.470 -0.000 0.000 0.233 234 S C 2.103 176.792 174.600 0.150 0.000 1.006 234 S CA 0.894 59.218 58.200 0.208 0.000 0.957 234 S CB -0.717 62.592 63.200 0.181 0.000 0.773 234 S HN 0.301 nan 8.310 nan 0.000 0.507 235 G N 2.284 111.183 108.800 0.165 0.000 2.442 235 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 235 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 235 G C 1.324 176.284 174.900 0.101 0.000 1.141 235 G CA 1.000 46.176 45.100 0.127 0.000 0.763 235 G HN 0.595 nan 8.290 nan 0.000 0.554 236 I N 0.721 121.378 120.570 0.145 0.000 2.226 236 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 236 I C 2.411 178.498 176.117 -0.049 0.000 1.100 236 I CA 0.661 62.029 61.300 0.113 0.000 1.374 236 I CB -0.130 38.044 38.000 0.289 0.000 1.057 236 I HN 0.087 nan 8.210 nan 0.000 0.413 237 I N 0.547 121.037 120.570 -0.133 0.000 2.500 237 I HA -0.159 4.011 4.170 -0.000 0.000 0.252 237 I C 2.105 178.147 176.117 -0.125 0.000 1.142 237 I CA 1.172 62.365 61.300 -0.179 0.000 1.451 237 I CB -1.532 36.359 38.000 -0.182 0.000 1.093 237 I HN 0.278 nan 8.210 nan 0.000 0.430 238 N N 1.616 120.281 118.700 -0.057 0.000 2.104 238 N HA -0.223 4.516 4.740 -0.000 0.000 0.190 238 N C 1.843 177.318 175.510 -0.058 0.000 1.024 238 N CA 1.282 54.311 53.050 -0.035 0.000 0.853 238 N CB -0.281 38.226 38.487 0.033 0.000 1.008 238 N HN 0.280 nan 8.380 nan 0.000 0.424 239 K N 1.124 121.477 120.400 -0.078 0.000 2.057 239 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 239 K C 1.792 178.293 176.600 -0.165 0.000 1.050 239 K CA 1.223 57.434 56.287 -0.126 0.000 0.935 239 K CB -0.475 31.937 32.500 -0.146 0.000 0.715 239 K HN 0.100 nan 8.250 nan 0.000 0.439 240 A N 0.625 123.309 122.820 -0.228 0.000 1.908 240 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 240 A C 2.384 179.782 177.584 -0.309 0.000 1.181 240 A CA 2.094 53.911 52.037 -0.366 0.000 0.627 240 A CB -1.099 17.472 19.000 -0.716 0.000 0.818 240 A HN 0.446 nan 8.150 nan 0.000 0.445 241 A N -1.795 120.870 122.820 -0.260 0.000 1.969 241 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 241 A C 2.106 179.545 177.584 -0.243 0.000 1.169 241 A CA 1.525 53.399 52.037 -0.271 0.000 0.635 241 A CB -0.723 18.032 19.000 -0.409 0.000 0.810 241 A HN 0.759 nan 8.150 nan 0.000 0.445 242 Y N 0.520 120.599 120.300 -0.368 0.000 2.200 242 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 242 Y C 1.841 177.414 175.900 -0.545 0.000 1.137 242 Y CA 1.785 59.490 58.100 -0.660 0.000 1.163 242 Y CB -0.256 37.839 38.460 -0.608 0.000 0.988 242 Y HN 0.206 nan 8.280 nan 0.000 0.518 243 L N -0.375 120.622 121.223 -0.376 0.000 2.093 243 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 243 L C 2.415 179.081 176.870 -0.341 0.000 1.085 243 L CA 1.248 55.865 54.840 -0.371 0.000 0.755 243 L CB -0.507 41.435 42.059 -0.195 0.000 0.904 243 L HN 0.273 nan 8.230 nan 0.000 0.435 244 I N -1.058 119.355 120.570 -0.263 0.000 2.179 244 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 244 I C 2.822 178.815 176.117 -0.206 0.000 1.088 244 I CA 1.427 62.630 61.300 -0.162 0.000 1.357 244 I CB -0.272 37.702 38.000 -0.044 0.000 1.051 244 I HN 0.221 nan 8.210 nan 0.000 0.409 245 S N -0.027 115.496 115.700 -0.296 0.000 2.338 245 S HA -0.167 4.302 4.470 -0.000 0.000 0.218 245 S C 1.952 176.326 174.600 -0.377 0.000 1.032 245 S CA 1.281 59.312 58.200 -0.282 0.000 0.999 245 S CB 0.027 63.081 63.200 -0.244 0.000 0.905 245 S HN 0.362 nan 8.310 nan 0.000 0.439 246 Q N 0.165 119.567 119.800 -0.663 0.000 2.391 246 Q HA 0.321 4.661 4.340 -0.000 0.000 0.211 246 Q C 1.231 176.951 176.000 -0.467 0.000 0.908 246 Q CA 0.657 56.065 55.803 -0.659 0.000 0.920 246 Q CB -0.081 27.953 28.738 -1.173 0.000 1.056 246 Q HN 0.633 nan 8.270 nan 0.000 0.523 247 G N -0.105 108.444 108.800 -0.420 0.000 2.829 247 G HA2 0.159 4.119 3.960 -0.000 0.000 0.628 247 G HA3 0.159 4.119 3.960 -0.000 0.000 0.628 247 G C 0.048 174.821 174.900 -0.211 0.000 1.412 247 G CA -0.014 44.937 45.100 -0.249 0.000 0.864 247 G HN 0.741 nan 8.290 nan 0.000 0.544 248 G N -2.191 106.545 108.800 -0.106 0.000 2.361 248 G HA2 0.636 4.596 3.960 -0.000 0.000 0.305 248 G HA3 0.636 4.596 3.960 -0.000 0.000 0.305 248 G C -0.749 174.150 174.900 -0.001 0.000 1.367 248 G CA 0.536 45.609 45.100 -0.045 0.000 0.951 248 G HN 1.743 nan 8.290 nan 0.000 0.615 249 T N 0.232 114.804 114.554 0.030 0.000 2.812 249 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 249 T C -1.135 173.634 174.700 0.116 0.000 0.990 249 T CA -0.245 61.890 62.100 0.059 0.000 0.960 249 T CB 1.361 70.245 68.868 0.026 0.000 0.948 249 T HN 0.868 nan 8.240 nan 0.000 0.438 250 H N 1.808 120.885 119.070 0.012 0.000 3.018 250 H HA 0.328 4.883 4.556 -0.000 0.000 0.334 250 H C -0.928 174.486 175.328 0.144 0.000 0.983 250 H CA -0.885 55.169 56.048 0.010 0.000 1.363 250 H CB 0.133 29.936 29.762 0.069 0.000 1.668 250 H HN 0.676 nan 8.280 nan 0.000 0.513 251 Y N 3.446 123.557 120.300 -0.314 0.000 3.225 251 Y HA -0.248 4.302 4.550 -0.000 0.000 0.211 251 Y C 1.644 177.496 175.900 -0.081 0.000 1.223 251 Y CA 2.008 59.973 58.100 -0.225 0.000 1.284 251 Y CB -1.443 36.841 38.460 -0.293 0.000 1.367 251 Y HN 1.113 nan 8.280 nan 0.000 0.566 252 G N -2.686 106.147 108.800 0.055 0.000 2.258 252 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.233 252 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.233 252 G C -0.164 174.775 174.900 0.066 0.000 1.006 252 G CA -0.212 44.923 45.100 0.058 0.000 0.620 252 G HN 0.648 nan 8.290 nan 0.000 0.511 253 V N 1.816 121.787 119.914 0.095 0.000 2.398 253 V HA 0.692 4.812 4.120 -0.000 0.000 0.286 253 V C 0.357 176.498 176.094 0.077 0.000 1.026 253 V CA -0.335 62.018 62.300 0.089 0.000 0.868 253 V CB 1.709 33.603 31.823 0.117 0.000 0.982 253 V HN 0.299 nan 8.190 nan 0.000 0.443 254 S N 3.559 119.287 115.700 0.046 0.000 2.499 254 S HA 0.651 5.121 4.470 -0.000 0.000 0.279 254 S C -0.318 174.290 174.600 0.013 0.000 1.219 254 S CA -0.452 57.763 58.200 0.025 0.000 1.062 254 S CB 1.451 64.658 63.200 0.012 0.000 0.978 254 S HN 0.498 nan 8.310 nan 0.000 0.489 255 V N 3.961 123.871 119.914 -0.008 0.000 2.531 255 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 255 V C -0.298 175.761 176.094 -0.059 0.000 1.034 255 V CA -0.828 61.453 62.300 -0.032 0.000 0.865 255 V CB 1.864 33.657 31.823 -0.051 0.000 0.995 255 V HN 0.645 nan 8.190 nan 0.000 0.424 256 V N 3.901 123.782 119.914 -0.056 0.000 2.461 256 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 256 V C 1.143 177.177 176.094 -0.100 0.000 1.047 256 V CA -0.039 62.218 62.300 -0.071 0.000 0.955 256 V CB 1.269 33.060 31.823 -0.054 0.000 0.988 256 V HN 1.003 nan 8.190 nan 0.000 0.471 257 G N 3.935 112.657 108.800 -0.131 0.000 2.491 257 G HA2 0.391 4.351 3.960 -0.000 0.000 0.242 257 G HA3 0.391 4.351 3.960 -0.000 0.000 0.242 257 G C 0.583 175.404 174.900 -0.131 0.000 1.266 257 G CA -0.266 44.735 45.100 -0.165 0.000 0.844 257 G HN 0.990 nan 8.290 nan 0.000 0.571 258 I N -0.446 120.046 120.570 -0.130 0.000 4.154 258 I HA 0.557 4.727 4.170 -0.000 0.000 0.334 258 I C 0.835 176.887 176.117 -0.107 0.000 1.371 258 I CA 0.047 61.274 61.300 -0.122 0.000 1.110 258 I CB -0.066 37.849 38.000 -0.141 0.000 1.085 258 I HN 0.942 nan 8.210 nan 0.000 0.398 259 G N 1.875 110.610 108.800 -0.107 0.000 2.663 259 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 259 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 259 G C 0.025 174.893 174.900 -0.052 0.000 1.288 259 G CA -0.263 44.787 45.100 -0.084 0.000 0.836 259 G HN 0.259 nan 8.290 nan 0.000 0.584 260 R N -0.349 120.118 120.500 -0.055 0.000 2.093 260 R HA 0.016 4.356 4.340 -0.000 0.000 0.224 260 R C 2.024 178.329 176.300 0.009 0.000 1.101 260 R CA 1.508 57.582 56.100 -0.043 0.000 0.979 260 R CB -0.202 29.981 30.300 -0.196 0.000 0.877 260 R HN 0.574 nan 8.270 nan 0.000 0.441 261 D N 0.854 121.263 120.400 0.016 0.000 2.104 261 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 261 D C 1.655 178.024 176.300 0.116 0.000 0.994 261 D CA 1.440 55.478 54.000 0.063 0.000 0.830 261 D CB 0.009 40.833 40.800 0.040 0.000 0.959 261 D HN 0.157 nan 8.370 nan 0.000 0.452 262 K N -0.032 120.422 120.400 0.089 0.000 2.103 262 K HA -0.062 4.257 4.320 -0.000 0.000 0.204 262 K C 2.051 178.771 176.600 0.200 0.000 1.052 262 K CA 0.160 56.535 56.287 0.146 0.000 0.945 262 K CB -0.150 32.338 32.500 -0.020 0.000 0.722 262 K HN 0.018 nan 8.250 nan 0.000 0.443 263 L N 1.194 122.498 121.223 0.135 0.000 1.990 263 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 263 L C 2.137 179.168 176.870 0.268 0.000 1.072 263 L CA 2.298 57.246 54.840 0.180 0.000 0.755 263 L CB -1.091 41.000 42.059 0.054 0.000 0.889 263 L HN 0.210 nan 8.230 nan 0.000 0.432 264 G N -0.984 107.951 108.800 0.226 0.000 2.440 264 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 264 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 264 G C 1.675 176.928 174.900 0.589 0.000 1.154 264 G CA 0.976 46.314 45.100 0.396 0.000 0.767 264 G HN 0.462 nan 8.290 nan 0.000 0.552 265 K N -0.213 120.461 120.400 0.457 0.000 2.097 265 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 265 K C 2.443 179.286 176.600 0.406 0.000 1.050 265 K CA 0.731 57.276 56.287 0.431 0.000 0.938 265 K CB -0.185 32.506 32.500 0.318 0.000 0.718 265 K HN 0.322 nan 8.250 nan 0.000 0.442 266 I N 0.050 120.857 120.570 0.394 0.000 2.142 266 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 266 I C 1.961 178.236 176.117 0.263 0.000 1.078 266 I CA 1.394 62.877 61.300 0.305 0.000 1.343 266 I CB -0.188 37.988 38.000 0.293 0.000 1.046 266 I HN 0.020 nan 8.210 nan 0.000 0.405 267 F N -0.451 119.659 119.950 0.267 0.000 2.234 267 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 267 F C 2.414 178.426 175.800 0.354 0.000 1.087 267 F CA 1.359 59.525 58.000 0.276 0.000 1.340 267 F CB -0.651 38.470 39.000 0.200 0.000 1.031 267 F HN 0.033 nan 8.300 nan 0.000 0.500 268 Y N 0.775 121.366 120.300 0.485 0.000 2.181 268 Y HA -0.229 4.320 4.550 -0.000 0.000 0.288 268 Y C 2.719 178.663 175.900 0.074 0.000 1.146 268 Y CA 1.843 60.044 58.100 0.169 0.000 1.164 268 Y CB -0.377 37.999 38.460 -0.140 0.000 0.982 268 Y HN -0.076 nan 8.280 nan 0.000 0.515 269 R N 0.191 120.800 120.500 0.183 0.000 2.073 269 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 269 R C 2.391 178.679 176.300 -0.020 0.000 1.134 269 R CA 1.406 57.535 56.100 0.047 0.000 0.952 269 R CB -0.616 29.764 30.300 0.133 0.000 0.850 269 R HN 0.414 nan 8.270 nan 0.000 0.433 270 A N 1.061 123.913 122.820 0.054 0.000 1.883 270 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 270 A C 2.059 179.639 177.584 -0.006 0.000 1.186 270 A CA 1.471 53.549 52.037 0.068 0.000 0.624 270 A CB -0.685 18.259 19.000 -0.094 0.000 0.822 270 A HN 0.412 nan 8.150 nan 0.000 0.444 271 L N 0.302 121.497 121.223 -0.046 0.000 2.056 271 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 271 L C 2.495 179.237 176.870 -0.213 0.000 1.078 271 L CA 2.842 57.627 54.840 -0.091 0.000 0.749 271 L CB -0.626 41.380 42.059 -0.089 0.000 0.901 271 L HN 0.537 nan 8.230 nan 0.000 0.433 272 T N -4.733 109.603 114.554 -0.364 0.000 3.065 272 T HA 0.060 4.410 4.350 -0.000 0.000 0.252 272 T C 1.486 176.012 174.700 -0.290 0.000 1.099 272 T CA 0.297 62.176 62.100 -0.369 0.000 1.063 272 T CB 0.095 68.633 68.868 -0.550 0.000 0.948 272 T HN 0.411 nan 8.240 nan 0.000 0.506 273 Q N -1.004 118.596 119.800 -0.334 0.000 2.342 273 Q HA 0.238 4.578 4.340 -0.000 0.000 0.261 273 Q C 0.579 176.239 176.000 -0.567 0.000 0.841 273 Q CA 0.459 55.950 55.803 -0.519 0.000 0.969 273 Q CB 0.545 28.812 28.738 -0.785 0.000 1.136 273 Q HN 0.608 nan 8.270 nan 0.000 0.528 274 Y N -0.174 120.076 120.300 -0.085 0.000 2.452 274 Y HA 0.306 4.856 4.550 -0.000 0.000 0.262 274 Y C 0.855 176.714 175.900 -0.068 0.000 1.089 274 Y CA -0.336 57.719 58.100 -0.074 0.000 1.262 274 Y CB 0.895 39.305 38.460 -0.084 0.000 1.236 274 Y HN -0.120 nan 8.280 nan 0.000 0.512 275 L N 1.203 122.463 121.223 0.062 0.000 2.436 275 L HA 0.364 4.703 4.340 -0.000 0.000 0.265 275 L C 0.711 177.585 176.870 0.006 0.000 1.168 275 L CA -0.115 54.742 54.840 0.028 0.000 0.815 275 L CB 0.975 43.044 42.059 0.015 0.000 1.109 275 L HN 0.152 nan 8.230 nan 0.000 0.462 276 T N -1.853 112.705 114.554 0.007 0.000 2.858 276 T HA 0.428 4.777 4.350 -0.000 0.000 0.285 276 T C -2.291 172.406 174.700 -0.004 0.000 1.052 276 T CA -1.763 60.336 62.100 -0.002 0.000 1.009 276 T CB 1.787 70.657 68.868 0.002 0.000 1.241 276 T HN 0.207 nan 8.240 nan 0.000 0.542 277 P HA 0.009 nan 4.420 nan 0.000 0.218 277 P C 1.148 178.446 177.300 -0.003 0.000 1.149 277 P CA 1.262 64.356 63.100 -0.009 0.000 0.817 277 P CB -0.108 31.589 31.700 -0.005 0.000 0.785 278 T N -5.654 108.902 114.554 0.004 0.000 3.215 278 T HA 0.263 4.613 4.350 -0.000 0.000 0.271 278 T C 0.503 175.212 174.700 0.016 0.000 1.012 278 T CA -0.396 61.709 62.100 0.008 0.000 0.899 278 T CB -0.726 68.145 68.868 0.005 0.000 1.089 278 T HN -0.210 nan 8.240 nan 0.000 0.552 279 S N 3.924 119.638 115.700 0.022 0.000 2.552 279 S HA 0.273 4.743 4.470 -0.000 0.000 0.289 279 S C 0.631 175.271 174.600 0.067 0.000 1.304 279 S CA -0.477 57.743 58.200 0.034 0.000 1.063 279 S CB 0.118 63.340 63.200 0.037 0.000 0.848 279 S HN 0.879 nan 8.310 nan 0.000 0.499 280 N N 1.072 119.812 118.700 0.068 0.000 2.671 280 N HA 0.395 5.135 4.740 -0.000 0.000 0.303 280 N C 0.342 175.993 175.510 0.234 0.000 1.277 280 N CA -0.901 52.216 53.050 0.112 0.000 0.933 280 N CB -0.254 38.254 38.487 0.034 0.000 1.190 280 N HN 0.283 nan 8.380 nan 0.000 0.600 281 F N -0.487 119.469 119.950 0.010 0.000 2.171 281 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 281 F C 2.686 178.407 175.800 -0.130 0.000 1.090 281 F CA 1.000 58.991 58.000 -0.015 0.000 1.293 281 F CB -1.156 37.841 39.000 -0.005 0.000 1.013 281 F HN 0.601 nan 8.300 nan 0.000 0.486 282 S N -0.496 115.226 115.700 0.037 0.000 2.382 282 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 282 S C 1.876 176.400 174.600 -0.126 0.000 1.027 282 S CA 1.274 59.415 58.200 -0.098 0.000 0.991 282 S CB -0.196 62.948 63.200 -0.094 0.000 0.823 282 S HN 0.504 nan 8.310 nan 0.000 0.469 283 Q N -0.061 119.696 119.800 -0.072 0.000 2.311 283 Q HA 0.070 4.410 4.340 -0.000 0.000 0.203 283 Q C 2.047 177.969 176.000 -0.129 0.000 0.954 283 Q CA 0.855 56.602 55.803 -0.092 0.000 0.885 283 Q CB -0.199 28.515 28.738 -0.040 0.000 0.963 283 Q HN 0.479 nan 8.270 nan 0.000 0.471 284 L N 1.041 122.197 121.223 -0.112 0.000 2.046 284 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 284 L C 2.323 178.935 176.870 -0.431 0.000 1.077 284 L CA 1.782 56.520 54.840 -0.169 0.000 0.747 284 L CB -0.369 41.664 42.059 -0.043 0.000 0.896 284 L HN 0.054 nan 8.230 nan 0.000 0.432 285 R N -0.430 119.676 120.500 -0.658 0.000 2.073 285 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 285 R C 2.133 178.085 176.300 -0.580 0.000 1.134 285 R CA 1.507 56.952 56.100 -1.093 0.000 0.952 285 R CB -0.452 29.263 30.300 -0.975 0.000 0.850 285 R HN 0.496 nan 8.270 nan 0.000 0.433 286 A N 0.771 123.365 122.820 -0.376 0.000 1.902 286 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 286 A C 2.369 179.763 177.584 -0.316 0.000 1.181 286 A CA 1.709 53.573 52.037 -0.287 0.000 0.623 286 A CB -0.736 18.133 19.000 -0.219 0.000 0.818 286 A HN 0.566 nan 8.150 nan 0.000 0.443 287 A N -0.240 122.399 122.820 -0.301 0.000 1.902 287 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 287 A C 2.486 179.904 177.584 -0.277 0.000 1.181 287 A CA 2.029 53.889 52.037 -0.295 0.000 0.623 287 A CB -0.928 17.996 19.000 -0.127 0.000 0.818 287 A HN 1.020 nan 8.150 nan 0.000 0.443 288 A N -0.637 121.998 122.820 -0.309 0.000 1.898 288 A HA 0.057 4.376 4.320 -0.000 0.000 0.216 288 A C 2.211 179.699 177.584 -0.160 0.000 1.181 288 A CA 1.614 53.484 52.037 -0.277 0.000 0.620 288 A CB -0.864 17.952 19.000 -0.307 0.000 0.819 288 A HN 0.355 nan 8.150 nan 0.000 0.442 289 V N 0.022 119.822 119.914 -0.190 0.000 2.343 289 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 289 V C 2.767 178.784 176.094 -0.129 0.000 1.051 289 V CA 2.410 64.637 62.300 -0.120 0.000 1.036 289 V CB -0.740 31.001 31.823 -0.138 0.000 0.654 289 V HN 0.731 nan 8.190 nan 0.000 0.451 290 Q N 0.335 119.994 119.800 -0.235 0.000 2.124 290 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 290 Q C 2.283 178.185 176.000 -0.163 0.000 0.977 290 Q CA 2.274 57.904 55.803 -0.288 0.000 0.850 290 Q CB -0.420 27.955 28.738 -0.605 0.000 0.901 290 Q HN 0.608 nan 8.270 nan 0.000 0.429 291 S N 0.041 115.683 115.700 -0.097 0.000 2.368 291 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 291 S C 1.929 176.563 174.600 0.056 0.000 1.030 291 S CA 0.989 59.236 58.200 0.079 0.000 0.999 291 S CB -0.596 62.664 63.200 0.099 0.000 0.844 291 S HN 0.610 nan 8.310 nan 0.000 0.459 292 A N 1.209 124.072 122.820 0.071 0.000 1.933 292 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 292 A C 2.300 179.960 177.584 0.127 0.000 1.175 292 A CA 1.938 54.088 52.037 0.188 0.000 0.628 292 A CB -1.234 17.881 19.000 0.191 0.000 0.814 292 A HN 0.466 nan 8.150 nan 0.000 0.444 293 T N 0.369 114.950 114.554 0.044 0.000 2.708 293 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 293 T C 1.516 176.212 174.700 -0.007 0.000 1.037 293 T CA 1.579 63.691 62.100 0.020 0.000 1.146 293 T CB -0.435 68.422 68.868 -0.019 0.000 0.865 293 T HN 0.482 nan 8.240 nan 0.000 0.435 294 D N 1.113 121.504 120.400 -0.015 0.000 2.104 294 D HA -0.038 4.602 4.640 -0.000 0.000 0.194 294 D C 2.103 178.340 176.300 -0.106 0.000 0.994 294 D CA 0.911 54.898 54.000 -0.022 0.000 0.830 294 D CB -0.367 40.455 40.800 0.035 0.000 0.959 294 D HN 0.324 nan 8.370 nan 0.000 0.452 295 L N -1.173 119.917 121.223 -0.222 0.000 2.095 295 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 295 L C 1.467 177.918 176.870 -0.698 0.000 1.080 295 L CA 0.899 55.407 54.840 -0.553 0.000 0.759 295 L CB -0.087 41.434 42.059 -0.897 0.000 0.914 295 L HN 0.070 nan 8.230 nan 0.000 0.439 296 Y N -0.815 119.504 120.300 0.031 0.000 2.527 296 Y HA 0.494 5.044 4.550 -0.000 0.000 0.247 296 Y C 0.932 176.841 175.900 0.015 0.000 1.138 296 Y CA -0.174 57.940 58.100 0.023 0.000 1.228 296 Y CB 0.545 39.020 38.460 0.024 0.000 1.252 296 Y HN 0.073 nan 8.280 nan 0.000 0.531 297 G N 0.395 109.247 108.800 0.087 0.000 2.788 297 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 0.604 175.541 174.900 0.062 0.000 1.147 297 G CA -0.223 44.914 45.100 0.062 0.000 0.755 297 G HN 0.361 nan 8.290 nan 0.000 0.634 298 S N -0.791 114.928 115.700 0.033 0.000 2.474 298 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 298 S C 1.860 176.475 174.600 0.024 0.000 0.997 298 S CA 2.074 60.287 58.200 0.022 0.000 0.949 298 S CB -0.081 63.122 63.200 0.005 0.000 0.766 298 S HN 2.210 nan 8.310 nan 0.000 0.517 299 T N 0.086 114.657 114.554 0.029 0.000 3.215 299 T HA 0.376 4.726 4.350 -0.000 0.000 0.271 299 T C 0.442 175.160 174.700 0.030 0.000 1.012 299 T CA -0.126 61.988 62.100 0.024 0.000 0.899 299 T CB -0.251 68.627 68.868 0.017 0.000 1.089 299 T HN 0.425 nan 8.240 nan 0.000 0.552 300 S N 0.543 116.272 115.700 0.048 0.000 2.614 300 S HA 0.266 4.736 4.470 -0.000 0.000 0.265 300 S C 1.275 175.886 174.600 0.017 0.000 1.303 300 S CA -0.579 57.649 58.200 0.047 0.000 1.000 300 S CB 1.510 64.773 63.200 0.104 0.000 0.935 300 S HN 0.239 nan 8.310 nan 0.000 0.551 301 Q N 0.627 120.421 119.800 -0.010 0.000 2.170 301 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 301 Q C 1.561 177.535 176.000 -0.044 0.000 0.976 301 Q CA 1.995 57.780 55.803 -0.030 0.000 0.858 301 Q CB -0.547 28.162 28.738 -0.049 0.000 0.907 301 Q HN 0.852 nan 8.270 nan 0.000 0.433 302 E N -0.769 119.385 120.200 -0.078 0.000 2.051 302 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 302 E C 1.985 178.596 176.600 0.019 0.000 0.991 302 E CA 1.530 57.874 56.400 -0.094 0.000 0.799 302 E CB -0.387 29.153 29.700 -0.268 0.000 0.748 302 E HN 0.189 nan 8.360 nan 0.000 0.449 303 V N 1.007 120.957 119.914 0.061 0.000 2.332 303 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 303 V C 2.211 178.329 176.094 0.040 0.000 1.055 303 V CA 1.890 64.227 62.300 0.061 0.000 1.038 303 V CB -0.869 30.987 31.823 0.055 0.000 0.651 303 V HN 0.377 nan 8.190 nan 0.000 0.450 304 A N -0.586 122.248 122.820 0.024 0.000 1.933 304 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 304 A C 2.471 180.069 177.584 0.022 0.000 1.175 304 A CA 2.252 54.300 52.037 0.019 0.000 0.628 304 A CB -0.629 18.375 19.000 0.007 0.000 0.814 304 A HN 0.517 nan 8.150 nan 0.000 0.444 305 S N -0.514 115.192 115.700 0.010 0.000 2.383 305 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 305 S C 1.859 176.483 174.600 0.039 0.000 1.026 305 S CA 1.242 59.444 58.200 0.003 0.000 0.981 305 S CB -0.354 62.828 63.200 -0.031 0.000 0.818 305 S HN 0.346 nan 8.310 nan 0.000 0.472 306 V N 2.007 121.969 119.914 0.080 0.000 2.343 306 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 306 V C 2.258 178.496 176.094 0.240 0.000 1.051 306 V CA 1.652 64.058 62.300 0.177 0.000 1.036 306 V CB -0.534 31.396 31.823 0.178 0.000 0.654 306 V HN 0.422 nan 8.190 nan 0.000 0.451 307 K N -0.584 119.899 120.400 0.139 0.000 2.026 307 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 307 K C 2.361 179.037 176.600 0.126 0.000 1.048 307 K CA 1.289 57.652 56.287 0.127 0.000 0.929 307 K CB -0.235 32.300 32.500 0.058 0.000 0.713 307 K HN 0.403 nan 8.250 nan 0.000 0.439 308 Q N 0.149 119.996 119.800 0.080 0.000 2.096 308 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 308 Q C 2.224 178.259 176.000 0.058 0.000 0.982 308 Q CA 1.635 57.474 55.803 0.061 0.000 0.850 308 Q CB -0.282 28.476 28.738 0.032 0.000 0.901 308 Q HN 0.339 nan 8.270 nan 0.000 0.422 309 A N 0.140 122.975 122.820 0.024 0.000 1.877 309 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 309 A C 1.899 179.417 177.584 -0.111 0.000 1.186 309 A CA 1.175 53.165 52.037 -0.078 0.000 0.620 309 A CB -0.801 18.090 19.000 -0.181 0.000 0.822 309 A HN 0.265 nan 8.150 nan 0.000 0.443 310 F N 0.560 120.515 119.950 0.009 0.000 2.186 310 F HA -0.118 4.408 4.527 -0.000 0.000 0.299 310 F C 2.041 177.830 175.800 -0.020 0.000 1.090 310 F CA 1.538 59.528 58.000 -0.018 0.000 1.307 310 F CB -0.289 38.688 39.000 -0.039 0.000 1.019 310 F HN 0.197 nan 8.300 nan 0.000 0.489 311 D N 0.038 120.536 120.400 0.163 0.000 2.144 311 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 311 D C 2.344 178.706 176.300 0.104 0.000 0.984 311 D CA 1.382 55.444 54.000 0.104 0.000 0.834 311 D CB -0.546 40.307 40.800 0.089 0.000 0.955 311 D HN 0.230 nan 8.370 nan 0.000 0.465 312 A N 0.486 123.380 122.820 0.123 0.000 1.972 312 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 312 A C 2.146 179.884 177.584 0.257 0.000 1.169 312 A CA 1.611 53.777 52.037 0.214 0.000 0.635 312 A CB -0.398 18.754 19.000 0.254 0.000 0.810 312 A HN 0.251 nan 8.150 nan 0.000 0.446 313 V N -4.005 115.962 119.914 0.089 0.000 3.514 313 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 313 V C 1.161 176.961 176.094 -0.490 0.000 1.346 313 V CA 0.513 62.762 62.300 -0.086 0.000 1.156 313 V CB -0.865 30.959 31.823 0.002 0.000 1.029 313 V HN 1.454 nan 8.190 nan 0.000 0.428 314 G N 0.096 108.696 108.800 -0.333 0.000 2.147 314 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 314 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 314 G C -0.038 174.801 174.900 -0.101 0.000 1.005 314 G CA 0.109 45.056 45.100 -0.256 0.000 0.713 314 G HN 0.900 nan 8.290 nan 0.000 0.515 315 V N 0.400 120.284 119.914 -0.051 0.000 2.328 315 V HA 0.593 4.713 4.120 -0.000 0.000 0.278 315 V C 0.475 176.535 176.094 -0.057 0.000 1.021 315 V CA -0.424 61.812 62.300 -0.106 0.000 0.838 315 V CB 1.438 33.309 31.823 0.081 0.000 0.999 315 V HN 0.320 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.326 120.400 -0.123 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 316 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543