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 3hjm_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIVTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.131 177.300 -0.281 0.000 1.155 2 P CA 0.000 62.940 63.100 -0.266 0.000 0.800 2 P CB 0.000 31.460 31.700 -0.399 0.000 0.726 3 Y N 1.478 121.743 120.300 -0.059 0.000 2.320 3 Y HA 0.660 5.209 4.550 -0.001 0.000 0.334 3 Y C 0.410 176.205 175.900 -0.174 0.000 1.055 3 Y CA -0.353 57.627 58.100 -0.200 0.000 1.143 3 Y CB 1.731 40.176 38.460 -0.024 0.000 1.193 3 Y HN -0.233 nan 8.280 nan 0.000 0.477 4 T N 3.109 117.521 114.554 -0.236 0.000 2.841 4 T HA 0.484 4.833 4.350 -0.003 0.000 0.285 4 T C -0.832 173.767 174.700 -0.169 0.000 0.991 4 T CA -0.693 61.345 62.100 -0.103 0.000 0.966 4 T CB 1.225 70.035 68.868 -0.097 0.000 0.962 4 T HN 0.269 nan 8.240 nan 0.000 0.438 5 V N 3.851 123.828 119.914 0.105 0.000 2.383 5 V HA 0.415 4.533 4.120 -0.003 0.000 0.275 5 V C -0.090 176.073 176.094 0.116 0.000 1.036 5 V CA -0.658 61.734 62.300 0.153 0.000 0.889 5 V CB 1.435 33.391 31.823 0.222 0.000 0.985 5 V HN 0.723 nan 8.190 nan 0.000 0.459 6 V N 6.367 126.322 119.914 0.068 0.000 2.334 6 V HA 0.569 4.687 4.120 -0.003 0.000 0.281 6 V C -0.744 175.393 176.094 0.071 0.000 1.016 6 V CA -0.473 61.858 62.300 0.053 0.000 0.832 6 V CB 0.965 32.800 31.823 0.020 0.000 0.999 6 V HN 0.766 nan 8.190 nan 0.000 0.439 7 Y N 4.237 124.436 120.300 -0.168 0.000 2.689 7 Y HA 0.646 5.194 4.550 -0.003 0.000 0.333 7 Y C -0.588 175.098 175.900 -0.357 0.000 1.208 7 Y CA -2.193 55.707 58.100 -0.333 0.000 1.055 7 Y CB 1.532 39.914 38.460 -0.129 0.000 1.304 7 Y HN 0.493 nan 8.280 nan 0.000 0.455 8 F N 3.634 123.220 119.950 -0.607 0.000 2.485 8 F HA 0.286 4.810 4.527 -0.004 0.000 0.327 8 F C -1.578 174.022 175.800 -0.333 0.000 1.203 8 F CA -1.818 55.877 58.000 -0.508 0.000 1.295 8 F CB -0.238 38.363 39.000 -0.665 0.000 1.191 8 F HN 0.193 nan 8.300 nan 0.000 0.588 9 P HA 0.098 nan 4.420 nan 0.000 0.235 9 P C -0.584 176.711 177.300 -0.008 0.000 1.720 9 P CA 0.582 63.691 63.100 0.015 0.000 1.003 9 P CB 0.376 32.085 31.700 0.016 0.000 1.968 10 V N 2.004 121.920 119.914 0.003 0.000 3.147 10 V HA 0.282 4.400 4.120 -0.003 0.000 0.306 10 V C 1.446 177.638 176.094 0.165 0.000 1.209 10 V CA -0.754 61.556 62.300 0.016 0.000 1.023 10 V CB 2.980 34.759 31.823 -0.073 0.000 1.059 10 V HN 0.067 nan 8.190 nan 0.000 0.435 11 R N 1.853 122.423 120.500 0.117 0.000 2.056 11 R HA 0.208 4.547 4.340 -0.003 0.000 0.227 11 R C 1.448 177.919 176.300 0.285 0.000 1.149 11 R CA 1.195 57.387 56.100 0.153 0.000 0.937 11 R CB -0.642 29.661 30.300 0.005 0.000 0.835 11 R HN 1.179 nan 8.270 nan 0.000 0.430 12 G N 1.138 110.083 108.800 0.241 0.000 2.652 12 G HA2 -0.407 3.552 3.960 -0.003 0.000 0.318 12 G HA3 -0.407 3.552 3.960 -0.003 0.000 0.318 12 G C 0.446 175.463 174.900 0.194 0.000 1.295 12 G CA 0.853 46.128 45.100 0.292 0.000 0.999 12 G HN 0.418 nan 8.290 nan 0.000 0.548 13 R N -0.671 119.933 120.500 0.174 0.000 2.323 13 R HA 0.190 4.528 4.340 -0.003 0.000 0.198 13 R C 1.884 178.045 176.300 -0.232 0.000 0.988 13 R CA 0.763 56.842 56.100 -0.035 0.000 1.041 13 R CB -0.382 29.902 30.300 -0.027 0.000 0.926 13 R HN 0.402 nan 8.270 nan 0.000 0.476 14 C N -0.938 118.201 119.300 -0.268 0.000 2.912 14 C HA 0.279 4.737 4.460 -0.003 0.000 0.274 14 C C 2.538 177.494 174.990 -0.057 0.000 1.248 14 C CA -0.120 58.737 59.018 -0.267 0.000 1.694 14 C CB 0.037 27.554 27.740 -0.372 0.000 2.024 14 C HN 0.543 nan 8.230 nan 0.000 0.605 15 A N 1.451 124.310 122.820 0.066 0.000 1.892 15 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 15 A C 2.348 179.995 177.584 0.104 0.000 1.188 15 A CA 2.378 54.526 52.037 0.185 0.000 0.631 15 A CB -0.884 18.256 19.000 0.234 0.000 0.822 15 A HN 0.570 nan 8.150 nan 0.000 0.447 16 A N -0.055 122.776 122.820 0.018 0.000 1.898 16 A HA 0.061 4.379 4.320 -0.003 0.000 0.216 16 A C 2.122 179.610 177.584 -0.159 0.000 1.181 16 A CA 1.637 53.669 52.037 -0.008 0.000 0.620 16 A CB -0.748 18.259 19.000 0.011 0.000 0.819 16 A HN 1.063 nan 8.150 nan 0.000 0.442 17 L N -1.972 119.099 121.223 -0.253 0.000 2.141 17 L HA 0.060 4.399 4.340 -0.003 0.000 0.209 17 L C 2.134 178.641 176.870 -0.605 0.000 1.094 17 L CA 1.841 56.415 54.840 -0.443 0.000 0.763 17 L CB -0.643 41.123 42.059 -0.488 0.000 0.908 17 L HN 0.150 nan 8.230 nan 0.000 0.437 18 R N -0.279 119.925 120.500 -0.493 0.000 2.073 18 R HA 0.052 4.390 4.340 -0.003 0.000 0.229 18 R C 2.309 178.160 176.300 -0.749 0.000 1.120 18 R CA 1.885 57.598 56.100 -0.645 0.000 0.967 18 R CB -0.441 29.831 30.300 -0.047 0.000 0.862 18 R HN 0.397 nan 8.270 nan 0.000 0.436 19 M N 0.508 119.859 119.600 -0.415 0.000 2.080 19 M HA -0.205 4.273 4.480 -0.003 0.000 0.260 19 M C 2.406 178.337 176.300 -0.616 0.000 1.068 19 M CA 1.597 56.681 55.300 -0.361 0.000 1.109 19 M CB -0.454 32.152 32.600 0.009 0.000 1.342 19 M HN 0.241 nan 8.290 nan 0.000 0.405 20 L N 0.743 121.389 121.223 -0.961 0.000 1.990 20 L HA -0.269 4.069 4.340 -0.003 0.000 0.213 20 L C 2.314 178.693 176.870 -0.819 0.000 1.072 20 L CA 1.623 55.583 54.840 -1.467 0.000 0.755 20 L CB -0.259 41.097 42.059 -1.172 0.000 0.889 20 L HN 0.273 nan 8.230 nan 0.000 0.432 21 L N -0.429 120.348 121.223 -0.742 0.000 2.046 21 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 21 L C 2.839 179.536 176.870 -0.288 0.000 1.077 21 L CA 1.216 55.713 54.840 -0.572 0.000 0.747 21 L CB -0.804 40.679 42.059 -0.960 0.000 0.896 21 L HN 0.387 nan 8.230 nan 0.000 0.432 22 A N -0.110 122.490 122.820 -0.366 0.000 1.858 22 A HA -0.302 4.016 4.320 -0.003 0.000 0.216 22 A C 2.008 179.528 177.584 -0.107 0.000 1.190 22 A CA 2.207 54.146 52.037 -0.164 0.000 0.617 22 A CB -0.768 17.878 19.000 -0.589 0.000 0.827 22 A HN 0.415 nan 8.150 nan 0.000 0.443 23 D N -0.901 119.398 120.400 -0.170 0.000 2.182 23 D HA -0.123 4.516 4.640 -0.003 0.000 0.201 23 D C 1.707 177.994 176.300 -0.022 0.000 0.986 23 D CA 1.100 55.080 54.000 -0.034 0.000 0.847 23 D CB -0.040 40.812 40.800 0.088 0.000 0.942 23 D HN 0.340 nan 8.370 nan 0.000 0.467 24 Q N -0.649 119.097 119.800 -0.090 0.000 2.365 24 Q HA 0.204 4.542 4.340 -0.003 0.000 0.203 24 Q C 1.173 177.173 176.000 -0.000 0.000 0.929 24 Q CA 0.620 56.395 55.803 -0.046 0.000 0.948 24 Q CB 0.439 29.120 28.738 -0.095 0.000 1.043 24 Q HN 0.384 nan 8.270 nan 0.000 0.505 25 G N 1.553 110.365 108.800 0.020 0.000 2.225 25 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.267 25 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.267 25 G C -0.017 174.937 174.900 0.089 0.000 1.024 25 G CA 0.119 45.252 45.100 0.055 0.000 0.784 25 G HN 0.201 nan 8.290 nan 0.000 0.507 26 Q N 0.308 120.186 119.800 0.130 0.000 2.235 26 Q HA 0.576 4.914 4.340 -0.003 0.000 0.250 26 Q C 0.630 176.843 176.000 0.354 0.000 0.909 26 Q CA 0.218 56.155 55.803 0.224 0.000 0.910 26 Q CB 1.754 30.639 28.738 0.244 0.000 1.223 26 Q HN 0.745 nan 8.270 nan 0.000 0.432 27 S N 1.316 117.198 115.700 0.302 0.000 2.585 27 S HA 0.761 5.229 4.470 -0.003 0.000 0.277 27 S C -0.685 174.194 174.600 0.466 0.000 1.241 27 S CA -0.628 57.723 58.200 0.252 0.000 1.041 27 S CB 0.812 64.058 63.200 0.076 0.000 0.987 27 S HN 0.644 nan 8.310 nan 0.000 0.512 28 W N 0.901 122.257 121.300 0.094 0.000 2.988 28 W HA 0.700 5.360 4.660 -0.001 0.000 0.355 28 W C -1.541 175.013 176.519 0.057 0.000 1.233 28 W CA -1.017 56.396 57.345 0.112 0.000 1.176 28 W CB 1.021 30.572 29.460 0.152 0.000 1.477 28 W HN 0.741 nan 8.180 nan 0.000 0.582 29 K N 1.374 121.882 120.400 0.179 0.000 2.207 29 K HA 0.282 4.601 4.320 -0.003 0.000 0.255 29 K C -0.841 175.867 176.600 0.180 0.000 0.941 29 K CA -0.450 55.861 56.287 0.040 0.000 0.825 29 K CB 1.616 34.133 32.500 0.028 0.000 1.119 29 K HN 0.540 nan 8.250 nan 0.000 0.430 30 E N 2.966 123.224 120.200 0.096 0.000 2.134 30 E HA 0.161 4.509 4.350 -0.003 0.000 0.278 30 E C -0.982 175.678 176.600 0.100 0.000 0.959 30 E CA -0.276 56.227 56.400 0.170 0.000 0.783 30 E CB 1.620 31.417 29.700 0.163 0.000 1.095 30 E HN 0.499 nan 8.360 nan 0.000 0.399 31 E N 1.993 122.253 120.200 0.100 0.000 2.092 31 E HA 0.284 4.632 4.350 -0.003 0.000 0.271 31 E C -0.688 175.951 176.600 0.065 0.000 0.919 31 E CA -0.572 55.867 56.400 0.065 0.000 0.760 31 E CB 1.818 31.545 29.700 0.046 0.000 1.106 31 E HN 0.137 nan 8.360 nan 0.000 0.408 32 V N 3.943 123.891 119.914 0.057 0.000 2.432 32 V HA 0.178 4.296 4.120 -0.003 0.000 0.275 32 V C 0.113 176.233 176.094 0.043 0.000 1.043 32 V CA -0.672 61.658 62.300 0.049 0.000 0.925 32 V CB 1.439 33.295 31.823 0.054 0.000 0.985 32 V HN 0.383 nan 8.190 nan 0.000 0.466 33 V N 4.702 124.626 119.914 0.018 0.000 2.370 33 V HA 0.379 4.498 4.120 -0.003 0.000 0.283 33 V C 0.650 176.836 176.094 0.154 0.000 1.023 33 V CA -0.438 61.903 62.300 0.069 0.000 0.857 33 V CB 1.758 33.574 31.823 -0.013 0.000 0.985 33 V HN 1.056 nan 8.190 nan 0.000 0.443 34 T N 1.861 116.513 114.554 0.163 0.000 2.849 34 T HA 0.296 4.645 4.350 -0.003 0.000 0.284 34 T C 1.267 176.108 174.700 0.235 0.000 1.004 34 T CA -0.391 61.804 62.100 0.159 0.000 1.021 34 T CB 1.552 70.483 68.868 0.104 0.000 1.013 34 T HN 0.161 nan 8.240 nan 0.000 0.527 35 V N 1.738 121.749 119.914 0.162 0.000 2.324 35 V HA -0.165 3.953 4.120 -0.003 0.000 0.250 35 V C 2.686 178.898 176.094 0.197 0.000 1.060 35 V CA 2.281 64.678 62.300 0.161 0.000 1.042 35 V CB -1.017 30.832 31.823 0.043 0.000 0.650 35 V HN 0.907 nan 8.190 nan 0.000 0.450 36 E N -0.137 120.143 120.200 0.134 0.000 2.038 36 E HA -0.180 4.169 4.350 -0.003 0.000 0.195 36 E C 2.290 178.964 176.600 0.123 0.000 1.000 36 E CA 1.983 58.445 56.400 0.104 0.000 0.803 36 E CB -0.925 28.817 29.700 0.070 0.000 0.750 36 E HN 0.578 nan 8.360 nan 0.000 0.448 37 T N 0.438 115.085 114.554 0.155 0.000 2.720 37 T HA -0.199 4.150 4.350 -0.003 0.000 0.268 37 T C 1.363 176.193 174.700 0.218 0.000 1.037 37 T CA 1.256 63.454 62.100 0.163 0.000 1.144 37 T CB -0.422 68.554 68.868 0.180 0.000 0.864 37 T HN 0.384 nan 8.240 nan 0.000 0.444 38 W N 1.496 122.864 121.300 0.113 0.000 2.381 38 W HA -0.088 4.571 4.660 -0.002 0.000 0.301 38 W C 2.016 178.592 176.519 0.095 0.000 1.205 38 W CA 0.981 58.417 57.345 0.151 0.000 1.285 38 W CB -0.155 29.475 29.460 0.283 0.000 1.133 38 W HN 0.322 nan 8.180 nan 0.000 0.521 39 Q N -0.043 119.817 119.800 0.100 0.000 2.378 39 Q HA -0.179 4.160 4.340 -0.003 0.000 0.205 39 Q C 2.134 178.098 176.000 -0.060 0.000 0.954 39 Q CA 0.900 56.696 55.803 -0.013 0.000 0.901 39 Q CB -0.146 28.622 28.738 0.049 0.000 0.981 39 Q HN 0.161 nan 8.270 nan 0.000 0.483 40 E N -0.509 119.667 120.200 -0.041 0.000 2.150 40 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 40 E C 1.148 177.689 176.600 -0.099 0.000 0.985 40 E CA 1.374 57.746 56.400 -0.047 0.000 0.814 40 E CB 0.179 29.871 29.700 -0.013 0.000 0.752 40 E HN 0.436 nan 8.360 nan 0.000 0.466 41 G N -0.077 108.614 108.800 -0.181 0.000 2.238 41 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.217 41 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.217 41 G C 1.250 176.014 174.900 -0.227 0.000 0.996 41 G CA 0.982 45.927 45.100 -0.259 0.000 0.632 41 G HN 0.428 nan 8.290 nan 0.000 0.503 42 S N 0.116 115.732 115.700 -0.140 0.000 2.395 42 S HA 0.202 4.670 4.470 -0.003 0.000 0.225 42 S C 2.216 176.770 174.600 -0.077 0.000 1.027 42 S CA 1.473 59.618 58.200 -0.092 0.000 0.965 42 S CB -0.194 62.978 63.200 -0.047 0.000 0.812 42 S HN 1.038 nan 8.310 nan 0.000 0.482 43 L N 2.398 123.587 121.223 -0.056 0.000 1.989 43 L HA -0.017 4.321 4.340 -0.003 0.000 0.211 43 L C 2.449 179.299 176.870 -0.033 0.000 1.071 43 L CA 2.163 57.016 54.840 0.021 0.000 0.749 43 L CB -0.856 41.290 42.059 0.146 0.000 0.890 43 L HN 0.340 nan 8.230 nan 0.000 0.431 44 K N -0.481 119.702 120.400 -0.362 0.000 2.059 44 K HA -0.259 4.059 4.320 -0.003 0.000 0.212 44 K C 1.963 178.450 176.600 -0.189 0.000 1.050 44 K CA 1.817 57.789 56.287 -0.526 0.000 0.927 44 K CB -0.423 31.389 32.500 -1.146 0.000 0.714 44 K HN 0.502 nan 8.250 nan 0.000 0.447 45 A N 0.666 123.380 122.820 -0.177 0.000 1.978 45 A HA -0.162 4.157 4.320 -0.003 0.000 0.220 45 A C 2.061 179.603 177.584 -0.071 0.000 1.170 45 A CA 2.185 54.160 52.037 -0.105 0.000 0.636 45 A CB -0.632 18.313 19.000 -0.092 0.000 0.810 45 A HN 0.607 nan 8.150 nan 0.000 0.448 46 S N -1.860 113.814 115.700 -0.043 0.000 2.528 46 S HA 0.042 4.511 4.470 -0.003 0.000 0.219 46 S C 0.620 175.201 174.600 -0.032 0.000 0.985 46 S CA 0.177 58.368 58.200 -0.015 0.000 0.914 46 S CB -1.037 62.182 63.200 0.031 0.000 0.776 46 S HN 0.431 nan 8.310 nan 0.000 0.526 47 C N 2.797 122.067 119.300 -0.051 0.000 2.585 47 C HA 0.354 4.812 4.460 -0.003 0.000 0.406 47 C C 1.886 176.566 174.990 -0.516 0.000 1.312 47 C CA -0.754 58.104 59.018 -0.267 0.000 1.924 47 C CB -0.205 27.557 27.740 0.037 0.000 2.578 47 C HN 0.608 nan 8.230 nan 0.000 0.580 48 L N 3.666 124.248 121.223 -1.067 0.000 1.991 48 L HA -0.206 4.132 4.340 -0.003 0.000 0.221 48 L C 1.366 177.871 176.870 -0.609 0.000 1.079 48 L CA 2.387 56.713 54.840 -0.856 0.000 0.778 48 L CB -0.592 40.812 42.059 -1.092 0.000 0.893 48 L HN 0.787 nan 8.230 nan 0.000 0.437 49 Y N -0.468 119.680 120.300 -0.254 0.000 2.607 49 Y HA 0.472 5.021 4.550 -0.001 0.000 0.266 49 Y C 1.568 177.464 175.900 -0.007 0.000 1.178 49 Y CA -0.301 57.751 58.100 -0.080 0.000 1.226 49 Y CB -0.268 38.177 38.460 -0.024 0.000 1.144 49 Y HN 0.281 nan 8.280 nan 0.000 0.528 50 G N 0.772 109.617 108.800 0.075 0.000 2.225 50 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.267 50 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.267 50 G C -0.060 175.083 174.900 0.404 0.000 1.024 50 G CA 0.292 45.493 45.100 0.170 0.000 0.784 50 G HN 0.443 nan 8.290 nan 0.000 0.507 51 Q N -1.490 118.546 119.800 0.393 0.000 2.456 51 Q HA 0.779 5.117 4.340 -0.003 0.000 0.283 51 Q C 0.013 176.224 176.000 0.351 0.000 1.084 51 Q CA -1.014 55.044 55.803 0.425 0.000 0.801 51 Q CB 1.973 30.897 28.738 0.310 0.000 1.434 51 Q HN 0.238 nan 8.270 nan 0.000 0.419 52 L N 1.737 123.040 121.223 0.132 0.000 2.352 52 L HA 0.609 4.948 4.340 -0.003 0.000 0.269 52 L C -2.099 174.873 176.870 0.171 0.000 1.034 52 L CA -2.197 52.676 54.840 0.055 0.000 0.806 52 L CB 0.931 42.733 42.059 -0.429 0.000 1.244 52 L HN 0.412 nan 8.230 nan 0.000 0.447 53 P HA 0.077 nan 4.420 nan 0.000 0.269 53 P C -1.276 176.049 177.300 0.042 0.000 1.209 53 P CA -0.232 62.831 63.100 -0.062 0.000 0.776 53 P CB 0.842 32.363 31.700 -0.299 0.000 0.876 54 K N 2.359 122.762 120.400 0.006 0.000 2.182 54 K HA 0.511 4.830 4.320 -0.003 0.000 0.262 54 K C -1.706 174.858 176.600 -0.059 0.000 0.957 54 K CA -0.692 55.506 56.287 -0.148 0.000 0.842 54 K CB 0.802 33.252 32.500 -0.083 0.000 1.099 54 K HN 0.358 nan 8.250 nan 0.000 0.438 55 F N 2.710 122.480 119.950 -0.301 0.000 2.556 55 F HA 0.329 4.856 4.527 -0.001 0.000 0.314 55 F C -1.308 174.392 175.800 -0.166 0.000 1.106 55 F CA -0.425 57.459 58.000 -0.193 0.000 0.911 55 F CB 2.078 40.959 39.000 -0.199 0.000 1.190 55 F HN 0.492 nan 8.300 nan 0.000 0.448 56 Q N 4.175 123.571 119.800 -0.674 0.000 2.330 56 Q HA 0.297 4.635 4.340 -0.003 0.000 0.269 56 Q C -1.821 173.890 176.000 -0.482 0.000 1.022 56 Q CA -0.949 54.608 55.803 -0.410 0.000 0.796 56 Q CB 2.447 31.035 28.738 -0.250 0.000 1.271 56 Q HN 0.502 nan 8.270 nan 0.000 0.450 57 D N 2.016 122.321 120.400 -0.157 0.000 2.420 57 D HA 0.365 5.003 4.640 -0.003 0.000 0.255 57 D C 0.675 176.965 176.300 -0.016 0.000 1.185 57 D CA 0.500 54.527 54.000 0.044 0.000 0.904 57 D CB 0.644 41.673 40.800 0.380 0.000 1.102 57 D HN 0.734 nan 8.370 nan 0.000 0.534 58 G N 4.715 113.467 108.800 -0.080 0.000 2.611 58 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.301 58 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.301 58 G C 0.713 175.580 174.900 -0.055 0.000 1.233 58 G CA 0.716 45.776 45.100 -0.067 0.000 0.993 58 G HN 0.611 nan 8.290 nan 0.000 0.553 59 D N 0.345 120.723 120.400 -0.037 0.000 2.340 59 D HA 0.278 4.916 4.640 -0.003 0.000 0.220 59 D C 1.103 177.383 176.300 -0.034 0.000 1.039 59 D CA 0.117 54.097 54.000 -0.034 0.000 0.866 59 D CB 0.029 40.816 40.800 -0.023 0.000 0.913 59 D HN 0.513 nan 8.370 nan 0.000 0.523 60 L N 1.414 122.615 121.223 -0.036 0.000 2.313 60 L HA 0.330 4.668 4.340 -0.003 0.000 0.282 60 L C -0.603 176.224 176.870 -0.072 0.000 1.092 60 L CA 0.238 55.049 54.840 -0.048 0.000 0.831 60 L CB 1.103 43.130 42.059 -0.053 0.000 1.159 60 L HN -0.186 nan 8.230 nan 0.000 0.442 61 T N 6.686 121.193 114.554 -0.078 0.000 2.771 61 T HA 0.612 4.960 4.350 -0.003 0.000 0.281 61 T C -0.287 174.312 174.700 -0.168 0.000 0.982 61 T CA -0.371 61.647 62.100 -0.138 0.000 0.978 61 T CB 0.810 69.611 68.868 -0.111 0.000 0.930 61 T HN 0.428 nan 8.240 nan 0.000 0.447 62 L N 2.947 124.018 121.223 -0.254 0.000 2.354 62 L HA 0.683 5.021 4.340 -0.003 0.000 0.264 62 L C -1.229 175.379 176.870 -0.436 0.000 1.008 62 L CA -1.148 53.574 54.840 -0.197 0.000 0.819 62 L CB 1.782 43.800 42.059 -0.068 0.000 1.339 62 L HN 0.615 nan 8.230 nan 0.000 0.420 63 Y N -0.189 120.146 120.300 0.059 0.000 2.634 63 Y HA 0.492 5.040 4.550 -0.003 0.000 0.340 63 Y C -0.730 175.228 175.900 0.097 0.000 1.058 63 Y CA -0.795 57.361 58.100 0.093 0.000 1.081 63 Y CB 1.645 40.179 38.460 0.124 0.000 1.295 63 Y HN 0.444 nan 8.280 nan 0.000 0.487 64 Q N 0.030 119.984 119.800 0.257 0.000 2.476 64 Q HA -0.131 4.208 4.340 -0.003 0.000 0.256 64 Q C 0.841 176.841 176.000 0.000 0.000 1.269 64 Q CA 0.590 56.469 55.803 0.127 0.000 0.627 64 Q CB -1.031 27.786 28.738 0.132 0.000 0.751 64 Q HN 1.010 nan 8.270 nan 0.000 0.317 65 S N 1.050 116.726 115.700 -0.038 0.000 2.387 65 S HA -0.214 4.254 4.470 -0.003 0.000 0.230 65 S C 1.148 175.659 174.600 -0.149 0.000 1.035 65 S CA 1.608 59.731 58.200 -0.128 0.000 1.014 65 S CB 0.022 63.149 63.200 -0.121 0.000 0.836 65 S HN 0.632 nan 8.310 nan 0.000 0.466 66 N N 1.103 119.748 118.700 -0.090 0.000 2.354 66 N HA 0.009 4.747 4.740 -0.003 0.000 0.179 66 N C 1.634 177.047 175.510 -0.162 0.000 1.021 66 N CA 1.397 54.385 53.050 -0.102 0.000 0.887 66 N CB -0.745 37.728 38.487 -0.024 0.000 0.974 66 N HN 0.503 nan 8.380 nan 0.000 0.437 67 T N 2.175 116.661 114.554 -0.112 0.000 2.674 67 T HA -0.025 4.323 4.350 -0.003 0.000 0.265 67 T C 2.146 176.727 174.700 -0.199 0.000 1.039 67 T CA 0.821 62.856 62.100 -0.110 0.000 1.150 67 T CB -0.170 68.683 68.868 -0.026 0.000 0.864 67 T HN 0.162 nan 8.240 nan 0.000 0.427 68 I N 0.831 121.238 120.570 -0.273 0.000 2.163 68 I HA -0.178 3.991 4.170 -0.003 0.000 0.243 68 I C 2.366 178.178 176.117 -0.507 0.000 1.085 68 I CA 1.286 62.299 61.300 -0.478 0.000 1.347 68 I CB -0.559 37.036 38.000 -0.673 0.000 1.044 68 I HN 0.187 nan 8.210 nan 0.000 0.408 69 L N 0.166 121.111 121.223 -0.464 0.000 2.012 69 L HA -0.229 4.110 4.340 -0.003 0.000 0.210 69 L C 2.866 179.213 176.870 -0.872 0.000 1.073 69 L CA 1.579 56.101 54.840 -0.529 0.000 0.748 69 L CB -0.570 41.288 42.059 -0.335 0.000 0.891 69 L HN 0.197 nan 8.230 nan 0.000 0.431 70 R N -1.304 118.652 120.500 -0.906 0.000 2.092 70 R HA -0.202 4.137 4.340 -0.003 0.000 0.231 70 R C 2.319 178.415 176.300 -0.339 0.000 1.119 70 R CA 1.444 57.000 56.100 -0.907 0.000 0.970 70 R CB -0.462 29.594 30.300 -0.408 0.000 0.864 70 R HN 0.381 nan 8.270 nan 0.000 0.440 71 H N 0.984 119.862 119.070 -0.318 0.000 2.321 71 H HA -0.060 4.495 4.556 -0.003 0.000 0.300 71 H C 1.871 177.092 175.328 -0.180 0.000 1.087 71 H CA 1.722 57.659 56.048 -0.184 0.000 1.319 71 H CB -0.220 29.440 29.762 -0.170 0.000 1.379 71 H HN 0.045 nan 8.280 nan 0.000 0.501 72 L N -0.602 120.373 121.223 -0.414 0.000 2.093 72 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 72 L C 2.874 179.593 176.870 -0.252 0.000 1.085 72 L CA 1.000 55.593 54.840 -0.412 0.000 0.755 72 L CB -0.836 40.938 42.059 -0.476 0.000 0.904 72 L HN 0.483 nan 8.230 nan 0.000 0.435 73 G N -0.144 108.520 108.800 -0.227 0.000 2.491 73 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.218 73 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.218 73 G C 1.736 176.730 174.900 0.157 0.000 1.180 73 G CA 0.886 45.995 45.100 0.015 0.000 0.774 73 G HN 0.223 nan 8.290 nan 0.000 0.562 74 R N 0.008 120.617 120.500 0.181 0.000 2.082 74 R HA -0.122 4.216 4.340 -0.003 0.000 0.234 74 R C 3.118 179.419 176.300 0.001 0.000 1.136 74 R CA 2.282 58.462 56.100 0.134 0.000 0.935 74 R CB -0.614 29.723 30.300 0.062 0.000 0.842 74 R HN 0.534 nan 8.270 nan 0.000 0.430 75 T N -1.333 113.150 114.554 -0.118 0.000 2.821 75 T HA -0.072 4.276 4.350 -0.003 0.000 0.267 75 T C 1.712 176.384 174.700 -0.048 0.000 1.046 75 T CA 1.039 63.071 62.100 -0.113 0.000 1.139 75 T CB -0.118 68.619 68.868 -0.218 0.000 0.871 75 T HN 0.215 nan 8.240 nan 0.000 0.454 76 L N 0.634 121.828 121.223 -0.049 0.000 2.607 76 L HA 0.426 4.765 4.340 -0.003 0.000 0.228 76 L C 1.612 178.484 176.870 0.004 0.000 1.123 76 L CA 0.128 54.955 54.840 -0.023 0.000 0.890 76 L CB -0.365 41.663 42.059 -0.052 0.000 1.103 76 L HN 0.569 nan 8.230 nan 0.000 0.468 77 G N 1.541 110.359 108.800 0.029 0.000 2.256 77 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.272 77 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.272 77 G C 0.067 175.002 174.900 0.058 0.000 1.076 77 G CA -0.042 45.087 45.100 0.048 0.000 0.882 77 G HN 0.341 nan 8.290 nan 0.000 0.497 78 L N -0.872 120.413 121.223 0.103 0.000 2.999 78 L HA 0.457 4.795 4.340 -0.003 0.000 0.263 78 L C 0.189 177.160 176.870 0.169 0.000 1.320 78 L CA -0.667 54.226 54.840 0.089 0.000 0.913 78 L CB 0.364 42.483 42.059 0.100 0.000 1.296 78 L HN 0.185 nan 8.230 nan 0.000 0.546 79 Y N 0.830 121.170 120.300 0.067 0.000 2.810 79 Y HA 0.485 5.033 4.550 -0.002 0.000 0.244 79 Y C 0.800 176.713 175.900 0.020 0.000 1.092 79 Y CA -0.356 57.807 58.100 0.106 0.000 1.130 79 Y CB 0.862 39.428 38.460 0.176 0.000 1.219 79 Y HN 0.374 nan 8.280 nan 0.000 0.616 80 G N 1.487 110.368 108.800 0.134 0.000 2.795 80 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.664 80 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.664 80 G C 0.616 175.550 174.900 0.057 0.000 1.381 80 G CA -0.102 45.042 45.100 0.074 0.000 0.853 80 G HN 0.462 nan 8.290 nan 0.000 0.545 81 K N -0.479 119.941 120.400 0.034 0.000 2.356 81 K HA 0.341 4.660 4.320 -0.003 0.000 0.195 81 K C 0.593 177.203 176.600 0.018 0.000 1.037 81 K CA 1.465 57.765 56.287 0.023 0.000 1.014 81 K CB 0.250 32.761 32.500 0.018 0.000 0.815 81 K HN 0.892 nan 8.250 nan 0.000 0.507 82 D N -1.085 119.326 120.400 0.019 0.000 2.768 82 D HA 0.009 4.648 4.640 -0.003 0.000 0.327 82 D C 0.303 176.606 176.300 0.006 0.000 1.302 82 D CA -0.788 53.217 54.000 0.008 0.000 0.897 82 D CB 0.551 41.355 40.800 0.007 0.000 1.420 82 D HN -0.106 nan 8.370 nan 0.000 0.494 83 Q N -0.898 118.899 119.800 -0.005 0.000 2.167 83 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 83 Q C 1.746 177.751 176.000 0.009 0.000 0.970 83 Q CA 1.447 57.245 55.803 -0.009 0.000 0.855 83 Q CB -0.005 28.724 28.738 -0.016 0.000 0.911 83 Q HN 0.453 nan 8.270 nan 0.000 0.438 84 Q N 0.415 120.222 119.800 0.012 0.000 2.079 84 Q HA -0.167 4.171 4.340 -0.003 0.000 0.200 84 Q C 1.805 177.822 176.000 0.028 0.000 0.974 84 Q CA 1.008 56.821 55.803 0.018 0.000 0.840 84 Q CB -0.012 28.733 28.738 0.012 0.000 0.898 84 Q HN 0.469 nan 8.270 nan 0.000 0.430 85 E N 0.835 121.054 120.200 0.031 0.000 2.072 85 E HA -0.151 4.197 4.350 -0.003 0.000 0.191 85 E C 2.041 178.685 176.600 0.074 0.000 0.985 85 E CA 0.807 57.231 56.400 0.040 0.000 0.801 85 E CB -0.094 29.627 29.700 0.035 0.000 0.750 85 E HN 0.317 nan 8.360 nan 0.000 0.452 86 A N 1.666 124.550 122.820 0.106 0.000 1.908 86 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 86 A C 2.406 180.116 177.584 0.209 0.000 1.181 86 A CA 1.888 54.056 52.037 0.217 0.000 0.627 86 A CB -0.637 18.400 19.000 0.062 0.000 0.818 86 A HN 0.305 nan 8.150 nan 0.000 0.445 87 A N -0.230 122.655 122.820 0.108 0.000 1.902 87 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 87 A C 2.172 179.798 177.584 0.069 0.000 1.181 87 A CA 1.515 53.605 52.037 0.090 0.000 0.623 87 A CB -0.619 18.411 19.000 0.051 0.000 0.818 87 A HN 0.491 nan 8.150 nan 0.000 0.443 88 L N -0.532 120.717 121.223 0.043 0.000 2.046 88 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 88 L C 2.522 179.384 176.870 -0.013 0.000 1.077 88 L CA 1.083 55.931 54.840 0.013 0.000 0.747 88 L CB -0.805 41.257 42.059 0.004 0.000 0.896 88 L HN 0.233 nan 8.230 nan 0.000 0.432 89 V N 0.028 119.926 119.914 -0.027 0.000 2.282 89 V HA -0.329 3.789 4.120 -0.003 0.000 0.249 89 V C 2.210 178.199 176.094 -0.175 0.000 1.057 89 V CA 2.072 64.266 62.300 -0.176 0.000 1.032 89 V CB -0.540 31.133 31.823 -0.249 0.000 0.645 89 V HN 0.454 nan 8.190 nan 0.000 0.447 90 D N -0.792 119.629 120.400 0.035 0.000 2.117 90 D HA -0.206 4.432 4.640 -0.003 0.000 0.197 90 D C 2.064 178.404 176.300 0.067 0.000 0.987 90 D CA 1.565 55.639 54.000 0.122 0.000 0.829 90 D CB -0.238 40.688 40.800 0.210 0.000 0.961 90 D HN 0.404 nan 8.370 nan 0.000 0.460 91 M N 0.422 120.048 119.600 0.044 0.000 2.108 91 M HA -0.176 4.302 4.480 -0.003 0.000 0.261 91 M C 2.016 178.340 176.300 0.040 0.000 1.066 91 M CA 1.190 56.510 55.300 0.032 0.000 1.107 91 M CB 0.095 32.703 32.600 0.013 0.000 1.356 91 M HN -0.145 nan 8.290 nan 0.000 0.406 92 V N 0.846 120.776 119.914 0.028 0.000 2.295 92 V HA -0.315 3.804 4.120 -0.003 0.000 0.246 92 V C 2.247 178.397 176.094 0.094 0.000 1.049 92 V CA 2.241 64.597 62.300 0.094 0.000 1.024 92 V CB -1.237 30.593 31.823 0.013 0.000 0.648 92 V HN 0.622 nan 8.190 nan 0.000 0.447 93 N N 0.123 118.822 118.700 -0.001 0.000 2.084 93 N HA -0.213 4.525 4.740 -0.003 0.000 0.190 93 N C 1.549 177.112 175.510 0.088 0.000 1.030 93 N CA 1.853 54.923 53.050 0.033 0.000 0.849 93 N CB -0.118 38.432 38.487 0.106 0.000 1.012 93 N HN 0.463 nan 8.380 nan 0.000 0.423 94 D N -0.060 120.397 120.400 0.095 0.000 2.123 94 D HA -0.112 4.526 4.640 -0.003 0.000 0.196 94 D C 1.801 178.164 176.300 0.105 0.000 0.992 94 D CA 1.233 55.287 54.000 0.090 0.000 0.833 94 D CB -0.822 40.022 40.800 0.074 0.000 0.954 94 D HN 0.431 nan 8.370 nan 0.000 0.455 95 G N 0.557 109.440 108.800 0.139 0.000 2.418 95 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.217 95 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.217 95 G C 1.880 176.987 174.900 0.344 0.000 1.158 95 G CA 0.832 46.056 45.100 0.208 0.000 0.771 95 G HN 0.239 nan 8.290 nan 0.000 0.545 96 V N 1.046 121.120 119.914 0.266 0.000 2.255 96 V HA -0.207 3.912 4.120 -0.003 0.000 0.247 96 V C 2.684 178.826 176.094 0.080 0.000 1.051 96 V CA 2.416 64.746 62.300 0.050 0.000 1.018 96 V CB -0.491 31.260 31.823 -0.120 0.000 0.641 96 V HN 0.484 nan 8.190 nan 0.000 0.445 97 E N 0.803 121.053 120.200 0.084 0.000 2.086 97 E HA -0.274 4.074 4.350 -0.003 0.000 0.200 97 E C 1.764 178.427 176.600 0.105 0.000 1.012 97 E CA 2.100 58.551 56.400 0.085 0.000 0.812 97 E CB -0.500 29.244 29.700 0.074 0.000 0.743 97 E HN 0.628 nan 8.360 nan 0.000 0.453 98 D N -0.401 120.065 120.400 0.111 0.000 2.104 98 D HA -0.166 4.473 4.640 -0.003 0.000 0.194 98 D C 1.910 178.298 176.300 0.146 0.000 0.994 98 D CA 1.169 55.236 54.000 0.112 0.000 0.830 98 D CB -0.429 40.425 40.800 0.089 0.000 0.959 98 D HN 0.238 nan 8.370 nan 0.000 0.452 99 L N 0.800 122.124 121.223 0.168 0.000 2.141 99 L HA -0.037 4.301 4.340 -0.003 0.000 0.209 99 L C 2.210 179.259 176.870 0.298 0.000 1.094 99 L CA 1.394 56.360 54.840 0.210 0.000 0.763 99 L CB -0.362 41.798 42.059 0.168 0.000 0.908 99 L HN -0.124 nan 8.230 nan 0.000 0.437 100 R N -1.255 119.380 120.500 0.225 0.000 2.081 100 R HA -0.188 4.150 4.340 -0.003 0.000 0.235 100 R C 2.314 178.778 176.300 0.273 0.000 1.131 100 R CA 1.994 58.239 56.100 0.242 0.000 0.960 100 R CB -0.683 29.696 30.300 0.132 0.000 0.856 100 R HN 0.516 nan 8.270 nan 0.000 0.436 101 C N 0.947 120.368 119.300 0.202 0.000 2.413 101 C HA -0.067 4.391 4.460 -0.003 0.000 0.276 101 C C 2.428 177.536 174.990 0.196 0.000 1.248 101 C CA 0.953 60.074 59.018 0.172 0.000 1.742 101 C CB -0.693 27.122 27.740 0.124 0.000 2.017 101 C HN 0.530 nan 8.230 nan 0.000 0.481 102 K N -0.283 120.270 120.400 0.254 0.000 2.025 102 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 102 K C 1.978 178.791 176.600 0.354 0.000 1.049 102 K CA 1.682 58.163 56.287 0.324 0.000 0.933 102 K CB -0.476 32.258 32.500 0.390 0.000 0.714 102 K HN 0.647 nan 8.250 nan 0.000 0.438 103 Y N 1.876 122.348 120.300 0.287 0.000 2.128 103 Y HA -0.250 4.297 4.550 -0.004 0.000 0.284 103 Y C 1.902 177.775 175.900 -0.046 0.000 1.154 103 Y CA 1.493 59.624 58.100 0.052 0.000 1.149 103 Y CB -0.160 38.385 38.460 0.142 0.000 0.976 103 Y HN -0.065 nan 8.280 nan 0.000 0.505 104 I N -0.922 119.734 120.570 0.145 0.000 2.252 104 I HA -0.313 3.855 4.170 -0.003 0.000 0.245 104 I C 2.806 178.889 176.117 -0.057 0.000 1.102 104 I CA 1.528 62.849 61.300 0.035 0.000 1.385 104 I CB -0.700 37.383 38.000 0.138 0.000 1.064 104 I HN 0.200 nan 8.210 nan 0.000 0.414 105 S N 0.883 116.583 115.700 -0.001 0.000 2.359 105 S HA -0.233 4.235 4.470 -0.003 0.000 0.223 105 S C 2.035 176.598 174.600 -0.062 0.000 1.039 105 S CA 1.790 59.987 58.200 -0.005 0.000 1.042 105 S CB -0.430 62.799 63.200 0.048 0.000 0.915 105 S HN 0.341 nan 8.310 nan 0.000 0.439 106 L N 1.797 122.938 121.223 -0.137 0.000 1.990 106 L HA -0.104 4.234 4.340 -0.003 0.000 0.213 106 L C 2.086 178.858 176.870 -0.163 0.000 1.072 106 L CA 1.877 56.591 54.840 -0.211 0.000 0.755 106 L CB -0.658 41.100 42.059 -0.503 0.000 0.889 106 L HN 0.318 nan 8.230 nan 0.000 0.432 107 I N -1.026 119.373 120.570 -0.283 0.000 2.163 107 I HA -0.249 3.919 4.170 -0.003 0.000 0.243 107 I C 2.476 178.511 176.117 -0.136 0.000 1.085 107 I CA 1.423 62.583 61.300 -0.234 0.000 1.347 107 I CB -1.074 36.682 38.000 -0.407 0.000 1.044 107 I HN 0.177 nan 8.210 nan 0.000 0.408 108 V N 0.465 120.313 119.914 -0.110 0.000 2.379 108 V HA -0.153 3.965 4.120 -0.003 0.000 0.243 108 V C 2.445 178.514 176.094 -0.041 0.000 1.035 108 V CA 2.130 64.387 62.300 -0.072 0.000 1.035 108 V CB -0.820 30.972 31.823 -0.051 0.000 0.673 108 V HN 0.563 nan 8.190 nan 0.000 0.457 109 T N -3.529 111.008 114.554 -0.028 0.000 3.015 109 T HA 0.109 4.457 4.350 -0.003 0.000 0.250 109 T C 1.027 175.726 174.700 -0.002 0.000 1.057 109 T CA 0.824 62.918 62.100 -0.010 0.000 1.066 109 T CB -0.024 68.843 68.868 -0.001 0.000 0.959 109 T HN 0.327 nan 8.240 nan 0.000 0.488 110 N N -0.184 118.515 118.700 -0.001 0.000 2.471 110 N HA 0.240 4.978 4.740 -0.003 0.000 0.270 110 N C -0.077 175.432 175.510 -0.001 0.000 1.490 110 N CA -0.525 52.525 53.050 -0.000 0.000 0.850 110 N CB -0.066 38.416 38.487 -0.008 0.000 1.411 110 N HN 0.271 nan 8.380 nan 0.000 0.488 111 Y N 1.179 121.417 120.300 -0.104 0.000 2.070 111 Y HA -0.196 4.352 4.550 -0.003 0.000 0.280 111 Y C 1.661 177.514 175.900 -0.079 0.000 1.148 111 Y CA 2.232 60.257 58.100 -0.125 0.000 1.125 111 Y CB 0.250 38.629 38.460 -0.134 0.000 0.975 111 Y HN 0.153 nan 8.280 nan 0.000 0.492 112 E N 0.123 120.326 120.200 0.005 0.000 2.028 112 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 112 E C 2.367 178.909 176.600 -0.096 0.000 0.988 112 E CA 1.513 57.882 56.400 -0.052 0.000 0.799 112 E CB -0.691 29.035 29.700 0.044 0.000 0.755 112 E HN 0.526 nan 8.360 nan 0.000 0.447 113 A N 0.370 123.159 122.820 -0.053 0.000 1.930 113 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 113 A C 2.349 179.900 177.584 -0.055 0.000 1.175 113 A CA 1.637 53.648 52.037 -0.043 0.000 0.627 113 A CB -0.907 18.082 19.000 -0.018 0.000 0.815 113 A HN 0.336 nan 8.150 nan 0.000 0.443 114 G N -0.858 107.899 108.800 -0.071 0.000 2.683 114 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.213 114 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.213 114 G C 1.473 176.339 174.900 -0.057 0.000 1.142 114 G CA 0.797 45.871 45.100 -0.044 0.000 0.793 114 G HN 0.542 nan 8.290 nan 0.000 0.534 115 K N 0.713 121.001 120.400 -0.187 0.000 2.032 115 K HA -0.183 4.135 4.320 -0.003 0.000 0.209 115 K C 2.018 178.592 176.600 -0.043 0.000 1.048 115 K CA 1.907 58.060 56.287 -0.223 0.000 0.927 115 K CB -0.238 31.963 32.500 -0.499 0.000 0.712 115 K HN 0.276 nan 8.250 nan 0.000 0.441 116 D N 0.435 120.805 120.400 -0.050 0.000 2.087 116 D HA -0.199 4.439 4.640 -0.003 0.000 0.192 116 D C 1.460 177.781 176.300 0.035 0.000 0.993 116 D CA 2.014 56.011 54.000 -0.005 0.000 0.828 116 D CB -0.156 40.633 40.800 -0.018 0.000 0.968 116 D HN 0.209 nan 8.370 nan 0.000 0.448 117 D N -1.326 119.097 120.400 0.038 0.000 2.133 117 D HA -0.204 4.435 4.640 -0.003 0.000 0.195 117 D C 1.688 178.038 176.300 0.084 0.000 0.997 117 D CA 0.930 54.960 54.000 0.051 0.000 0.840 117 D CB -0.464 40.365 40.800 0.048 0.000 0.947 117 D HN 0.405 nan 8.370 nan 0.000 0.452 118 Y N 0.735 121.035 120.300 -0.000 0.000 2.163 118 Y HA -0.199 4.356 4.550 0.008 0.000 0.288 118 Y C 2.207 178.144 175.900 0.062 0.000 1.136 118 Y CA 1.150 59.270 58.100 0.033 0.000 1.147 118 Y CB -0.218 38.254 38.460 0.020 0.000 0.987 118 Y HN -0.182 nan 8.280 nan 0.000 0.509 119 V N 0.674 120.741 119.914 0.256 0.000 2.490 119 V HA -0.313 3.805 4.120 -0.003 0.000 0.250 119 V C 2.109 178.250 176.094 0.079 0.000 1.061 119 V CA 2.222 64.634 62.300 0.186 0.000 1.064 119 V CB -0.568 31.351 31.823 0.159 0.000 0.670 119 V HN 0.349 nan 8.190 nan 0.000 0.461 120 K N 0.283 120.712 120.400 0.047 0.000 2.097 120 K HA -0.027 4.292 4.320 -0.003 0.000 0.205 120 K C 2.127 178.722 176.600 -0.008 0.000 1.050 120 K CA 1.382 57.681 56.287 0.020 0.000 0.938 120 K CB -0.319 32.191 32.500 0.017 0.000 0.718 120 K HN 0.474 nan 8.250 nan 0.000 0.442 121 A N 0.716 123.505 122.820 -0.051 0.000 2.169 121 A HA -0.019 4.299 4.320 -0.003 0.000 0.212 121 A C 1.876 179.390 177.584 -0.117 0.000 1.153 121 A CA 0.407 52.391 52.037 -0.088 0.000 0.756 121 A CB -0.237 18.690 19.000 -0.123 0.000 0.813 121 A HN 0.197 nan 8.150 nan 0.000 0.471 122 L N 0.613 121.766 121.223 -0.116 0.000 2.046 122 L HA -0.029 4.309 4.340 -0.003 0.000 0.208 122 L C -0.818 176.068 176.870 0.027 0.000 1.077 122 L CA 2.203 56.991 54.840 -0.087 0.000 0.747 122 L CB -1.060 41.013 42.059 0.023 0.000 0.896 122 L HN 0.141 nan 8.230 nan 0.000 0.432 123 P HA -0.131 nan 4.420 nan 0.000 0.216 123 P C 1.601 179.022 177.300 0.202 0.000 1.153 123 P CA 1.885 65.148 63.100 0.270 0.000 0.858 123 P CB -0.420 31.385 31.700 0.175 0.000 0.789 124 G N -0.615 108.226 108.800 0.069 0.000 2.448 124 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.219 124 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.219 124 G C 1.540 176.409 174.900 -0.051 0.000 1.127 124 G CA 0.541 45.649 45.100 0.014 0.000 0.766 124 G HN 0.233 nan 8.290 nan 0.000 0.552 125 Q N -0.229 119.528 119.800 -0.071 0.000 2.212 125 Q HA 0.213 4.551 4.340 -0.003 0.000 0.199 125 Q C 2.637 178.571 176.000 -0.110 0.000 0.950 125 Q CA 0.377 56.120 55.803 -0.099 0.000 0.863 125 Q CB -0.088 28.588 28.738 -0.104 0.000 0.944 125 Q HN 0.487 nan 8.270 nan 0.000 0.465 126 L N 0.358 121.491 121.223 -0.149 0.000 2.341 126 L HA -0.028 4.310 4.340 -0.003 0.000 0.214 126 L C 2.436 178.985 176.870 -0.534 0.000 1.115 126 L CA 0.534 55.199 54.840 -0.291 0.000 0.820 126 L CB -0.226 41.543 42.059 -0.483 0.000 0.944 126 L HN 0.144 nan 8.230 nan 0.000 0.452 127 K N 0.835 120.991 120.400 -0.407 0.000 2.063 127 K HA -0.176 4.142 4.320 -0.003 0.000 0.208 127 K C -0.499 175.930 176.600 -0.284 0.000 1.048 127 K CA 1.458 57.580 56.287 -0.276 0.000 0.928 127 K CB -0.692 31.818 32.500 0.018 0.000 0.713 127 K HN 0.157 nan 8.250 nan 0.000 0.442 128 P HA -0.153 nan 4.420 nan 0.000 0.217 128 P C 0.714 177.722 177.300 -0.487 0.000 1.148 128 P CA 1.306 64.119 63.100 -0.479 0.000 0.828 128 P CB -0.034 31.246 31.700 -0.700 0.000 0.783 129 F N -0.480 119.326 119.950 -0.240 0.000 2.259 129 F HA -0.057 4.489 4.527 0.032 0.000 0.298 129 F C 2.441 178.075 175.800 -0.277 0.000 1.088 129 F CA 0.937 58.778 58.000 -0.266 0.000 1.358 129 F CB -1.239 37.579 39.000 -0.302 0.000 1.040 129 F HN -0.058 nan 8.300 nan 0.000 0.505 130 E N 0.501 120.615 120.200 -0.144 0.000 2.051 130 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 130 E C 2.062 178.629 176.600 -0.055 0.000 0.991 130 E CA 2.151 58.495 56.400 -0.093 0.000 0.799 130 E CB -0.514 29.177 29.700 -0.016 0.000 0.748 130 E HN 0.242 nan 8.360 nan 0.000 0.449 131 T N 1.115 115.626 114.554 -0.073 0.000 2.652 131 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 131 T C 1.880 176.539 174.700 -0.069 0.000 1.039 131 T CA 1.592 63.654 62.100 -0.064 0.000 1.153 131 T CB -0.403 68.414 68.868 -0.085 0.000 0.863 131 T HN 0.122 nan 8.240 nan 0.000 0.428 132 L N 0.311 121.480 121.223 -0.089 0.000 2.012 132 L HA -0.099 4.240 4.340 -0.003 0.000 0.210 132 L C 2.597 179.428 176.870 -0.064 0.000 1.073 132 L CA 1.226 56.024 54.840 -0.070 0.000 0.748 132 L CB -0.660 41.366 42.059 -0.055 0.000 0.891 132 L HN 0.247 nan 8.230 nan 0.000 0.431 133 L N -0.394 120.776 121.223 -0.088 0.000 2.012 133 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 133 L C 2.913 179.754 176.870 -0.050 0.000 1.073 133 L CA 1.776 56.561 54.840 -0.092 0.000 0.748 133 L CB -0.624 41.351 42.059 -0.139 0.000 0.891 133 L HN 0.454 nan 8.230 nan 0.000 0.431 134 S N -0.836 114.841 115.700 -0.038 0.000 2.399 134 S HA -0.251 4.217 4.470 -0.003 0.000 0.231 134 S C 1.762 176.350 174.600 -0.020 0.000 1.022 134 S CA 1.066 59.254 58.200 -0.021 0.000 0.983 134 S CB -0.359 62.835 63.200 -0.010 0.000 0.803 134 S HN 0.521 nan 8.310 nan 0.000 0.480 135 Q N 0.820 120.605 119.800 -0.025 0.000 2.432 135 Q HA 0.208 4.546 4.340 -0.003 0.000 0.205 135 Q C 0.160 176.151 176.000 -0.015 0.000 0.945 135 Q CA 0.275 56.066 55.803 -0.020 0.000 0.924 135 Q CB -0.142 28.581 28.738 -0.025 0.000 1.016 135 Q HN 0.532 nan 8.270 nan 0.000 0.503 136 N N 1.268 119.958 118.700 -0.017 0.000 2.801 136 N HA 0.040 4.779 4.740 -0.003 0.000 0.235 136 N C -1.175 174.332 175.510 -0.006 0.000 1.069 136 N CA -0.027 53.019 53.050 -0.006 0.000 0.946 136 N CB 0.092 38.579 38.487 0.000 0.000 1.212 136 N HN 0.011 nan 8.380 nan 0.000 0.509 137 Q N 1.763 121.560 119.800 -0.004 0.000 2.435 137 Q HA -0.201 4.137 4.340 -0.003 0.000 0.312 137 Q C 0.766 176.758 176.000 -0.013 0.000 1.333 137 Q CA 0.720 56.520 55.803 -0.006 0.000 0.883 137 Q CB -1.924 26.812 28.738 -0.003 0.000 1.170 137 Q HN 0.881 nan 8.270 nan 0.000 0.443 138 G N -1.232 107.561 108.800 -0.012 0.000 2.233 138 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.270 138 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.270 138 G C 0.813 175.703 174.900 -0.016 0.000 1.011 138 G CA 0.786 45.878 45.100 -0.013 0.000 0.762 138 G HN 1.758 nan 8.290 nan 0.000 0.511 139 G N -1.111 107.675 108.800 -0.023 0.000 2.153 139 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.252 139 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.252 139 G C 0.952 175.837 174.900 -0.025 0.000 0.994 139 G CA 1.330 46.414 45.100 -0.027 0.000 0.698 139 G HN 0.887 nan 8.290 nan 0.000 0.521 140 K N -0.349 120.025 120.400 -0.043 0.000 2.400 140 K HA 0.106 4.425 4.320 -0.003 0.000 0.194 140 K C 2.181 178.690 176.600 -0.150 0.000 1.033 140 K CA 1.360 57.605 56.287 -0.070 0.000 1.021 140 K CB 0.237 32.705 32.500 -0.054 0.000 0.808 140 K HN 0.644 nan 8.250 nan 0.000 0.505 141 T N -1.785 112.662 114.554 -0.179 0.000 2.709 141 T HA 0.278 4.627 4.350 -0.003 0.000 0.174 141 T C 0.258 174.572 174.700 -0.643 0.000 0.774 141 T CA -0.390 61.458 62.100 -0.420 0.000 1.309 141 T CB -0.095 68.668 68.868 -0.175 0.000 2.586 141 T HN -0.144 nan 8.240 nan 0.000 0.401 142 F N -0.622 119.365 119.950 0.062 0.000 2.631 142 F HA 0.661 5.185 4.527 -0.005 0.000 0.350 142 F C 1.231 177.073 175.800 0.070 0.000 1.080 142 F CA -1.500 56.564 58.000 0.107 0.000 1.026 142 F CB 0.831 39.836 39.000 0.008 0.000 1.347 142 F HN 0.180 nan 8.300 nan 0.000 0.501 143 I N 0.503 121.234 120.570 0.269 0.000 2.394 143 I HA -0.009 4.159 4.170 -0.003 0.000 0.251 143 I C 0.029 176.159 176.117 0.022 0.000 1.136 143 I CA 1.322 62.635 61.300 0.021 0.000 1.425 143 I CB 0.010 37.966 38.000 -0.074 0.000 1.079 143 I HN 0.092 nan 8.210 nan 0.000 0.425 144 V N 0.865 120.810 119.914 0.052 0.000 2.577 144 V HA 0.715 4.833 4.120 -0.003 0.000 0.303 144 V C 0.428 176.560 176.094 0.062 0.000 1.042 144 V CA -0.350 61.965 62.300 0.025 0.000 0.872 144 V CB 0.551 32.358 31.823 -0.026 0.000 0.998 144 V HN 0.582 nan 8.190 nan 0.000 0.423 145 G N 5.140 113.977 108.800 0.061 0.000 2.601 145 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.261 145 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.261 145 G C -0.063 174.923 174.900 0.144 0.000 1.289 145 G CA 0.563 45.706 45.100 0.073 0.000 0.920 145 G HN 1.207 nan 8.290 nan 0.000 0.571 146 D N -0.515 119.973 120.400 0.146 0.000 2.538 146 D HA 0.383 5.022 4.640 -0.003 0.000 0.231 146 D C 0.604 177.073 176.300 0.281 0.000 1.229 146 D CA 0.106 54.255 54.000 0.250 0.000 0.828 146 D CB 0.391 41.279 40.800 0.146 0.000 1.035 146 D HN 0.663 nan 8.370 nan 0.000 0.495 147 Q N 0.107 119.947 119.800 0.067 0.000 2.423 147 Q HA 0.411 4.750 4.340 -0.003 0.000 0.278 147 Q C -0.715 174.809 176.000 -0.794 0.000 1.097 147 Q CA -1.138 54.493 55.803 -0.287 0.000 0.809 147 Q CB 2.959 31.609 28.738 -0.146 0.000 1.391 147 Q HN 0.230 nan 8.270 nan 0.000 0.428 148 I N 1.595 121.369 120.570 -1.328 0.000 2.754 148 I HA 0.057 4.225 4.170 -0.003 0.000 0.285 148 I C -0.099 175.722 176.117 -0.492 0.000 1.166 148 I CA 0.602 61.171 61.300 -1.219 0.000 1.417 148 I CB 0.590 37.986 38.000 -1.006 0.000 1.382 148 I HN 0.773 nan 8.210 nan 0.000 0.588 149 S N 4.987 120.462 115.700 -0.375 0.000 2.704 149 S HA 0.351 4.820 4.470 -0.003 0.000 0.296 149 S C 0.531 175.040 174.600 -0.152 0.000 1.138 149 S CA -0.675 57.380 58.200 -0.242 0.000 0.875 149 S CB 1.145 64.141 63.200 -0.340 0.000 1.151 149 S HN 0.650 nan 8.310 nan 0.000 0.500 150 F N 0.304 120.199 119.950 -0.092 0.000 2.216 150 F HA 0.190 4.718 4.527 0.002 0.000 0.300 150 F C 2.243 178.014 175.800 -0.048 0.000 1.085 150 F CA 0.857 58.840 58.000 -0.028 0.000 1.326 150 F CB -1.159 37.722 39.000 -0.197 0.000 1.027 150 F HN 0.640 nan 8.300 nan 0.000 0.497 151 A N 0.760 123.128 122.820 -0.753 0.000 1.972 151 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 151 A C 2.023 179.486 177.584 -0.201 0.000 1.169 151 A CA 1.866 53.635 52.037 -0.447 0.000 0.635 151 A CB -1.020 17.655 19.000 -0.541 0.000 0.810 151 A HN 0.503 nan 8.150 nan 0.000 0.446 152 D N -0.997 119.281 120.400 -0.204 0.000 2.097 152 D HA -0.176 4.462 4.640 -0.003 0.000 0.195 152 D C 1.712 177.893 176.300 -0.198 0.000 0.989 152 D CA 1.629 55.542 54.000 -0.144 0.000 0.827 152 D CB -0.369 40.268 40.800 -0.272 0.000 0.966 152 D HN 0.619 nan 8.370 nan 0.000 0.456 153 Y N 1.067 121.335 120.300 -0.055 0.000 2.165 153 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 153 Y C 2.306 178.177 175.900 -0.047 0.000 1.155 153 Y CA 0.973 59.038 58.100 -0.059 0.000 1.164 153 Y CB -0.609 37.800 38.460 -0.085 0.000 0.978 153 Y HN -0.035 nan 8.280 nan 0.000 0.513 154 N N 0.332 119.083 118.700 0.086 0.000 2.171 154 N HA -0.134 4.605 4.740 -0.003 0.000 0.184 154 N C 1.773 177.255 175.510 -0.048 0.000 1.021 154 N CA 0.848 53.912 53.050 0.024 0.000 0.854 154 N CB -0.431 38.071 38.487 0.025 0.000 0.994 154 N HN 0.297 nan 8.380 nan 0.000 0.426 155 L N 0.370 121.533 121.223 -0.099 0.000 2.056 155 L HA 0.012 4.351 4.340 -0.003 0.000 0.207 155 L C 2.101 178.934 176.870 -0.062 0.000 1.078 155 L CA 1.251 55.975 54.840 -0.194 0.000 0.749 155 L CB -1.045 40.857 42.059 -0.262 0.000 0.901 155 L HN 0.233 nan 8.230 nan 0.000 0.433 156 L N -0.100 121.143 121.223 0.034 0.000 2.013 156 L HA -0.264 4.074 4.340 -0.003 0.000 0.212 156 L C 2.168 179.057 176.870 0.032 0.000 1.073 156 L CA 2.398 57.262 54.840 0.040 0.000 0.753 156 L CB -0.937 41.097 42.059 -0.042 0.000 0.890 156 L HN 0.526 nan 8.230 nan 0.000 0.432 157 D N -1.077 119.345 120.400 0.036 0.000 2.097 157 D HA -0.256 4.382 4.640 -0.003 0.000 0.195 157 D C 2.189 178.497 176.300 0.013 0.000 0.989 157 D CA 1.588 55.618 54.000 0.049 0.000 0.827 157 D CB -0.222 40.614 40.800 0.061 0.000 0.966 157 D HN 0.315 nan 8.370 nan 0.000 0.456 158 L N 0.079 121.288 121.223 -0.024 0.000 2.043 158 L HA -0.140 4.199 4.340 -0.003 0.000 0.212 158 L C 2.115 179.040 176.870 0.092 0.000 1.075 158 L CA 1.534 56.369 54.840 -0.009 0.000 0.752 158 L CB -0.359 41.640 42.059 -0.100 0.000 0.891 158 L HN 0.211 nan 8.230 nan 0.000 0.432 159 L N -1.544 119.688 121.223 0.014 0.000 2.072 159 L HA -0.195 4.144 4.340 -0.003 0.000 0.205 159 L C 2.496 179.429 176.870 0.105 0.000 1.079 159 L CA 1.080 55.950 54.840 0.050 0.000 0.752 159 L CB -0.558 41.519 42.059 0.030 0.000 0.906 159 L HN 0.288 nan 8.230 nan 0.000 0.436 160 L N 0.303 121.577 121.223 0.084 0.000 2.012 160 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 160 L C 2.575 179.499 176.870 0.089 0.000 1.073 160 L CA 1.683 56.579 54.840 0.094 0.000 0.748 160 L CB -0.571 41.553 42.059 0.107 0.000 0.891 160 L HN 0.360 nan 8.230 nan 0.000 0.431 161 I N -3.623 116.970 120.570 0.039 0.000 2.439 161 I HA -0.209 3.959 4.170 -0.003 0.000 0.251 161 I C 2.241 178.335 176.117 -0.037 0.000 1.139 161 I CA 1.339 62.606 61.300 -0.054 0.000 1.438 161 I CB -0.672 37.148 38.000 -0.299 0.000 1.085 161 I HN 0.170 nan 8.210 nan 0.000 0.427 162 H N 1.333 120.423 119.070 0.034 0.000 2.389 162 H HA -0.000 4.562 4.556 0.011 0.000 0.299 162 H C 2.121 177.537 175.328 0.146 0.000 1.081 162 H CA 1.493 57.629 56.048 0.146 0.000 1.345 162 H CB 0.026 29.874 29.762 0.142 0.000 1.393 162 H HN 0.344 nan 8.280 nan 0.000 0.520 163 E N 0.201 120.527 120.200 0.211 0.000 2.268 163 E HA -0.093 4.255 4.350 -0.003 0.000 0.195 163 E C 2.180 178.857 176.600 0.129 0.000 0.995 163 E CA 0.452 56.947 56.400 0.158 0.000 0.836 163 E CB 0.108 29.885 29.700 0.129 0.000 0.763 163 E HN 0.295 nan 8.360 nan 0.000 0.491 164 V N 1.076 121.060 119.914 0.118 0.000 2.407 164 V HA -0.205 3.913 4.120 -0.003 0.000 0.245 164 V C 2.383 178.549 176.094 0.120 0.000 1.041 164 V CA 1.081 63.442 62.300 0.102 0.000 1.040 164 V CB -0.322 31.551 31.823 0.083 0.000 0.671 164 V HN 0.181 nan 8.190 nan 0.000 0.455 165 L N 0.582 121.892 121.223 0.145 0.000 2.056 165 L HA 0.136 4.474 4.340 -0.003 0.000 0.207 165 L C 1.294 178.259 176.870 0.158 0.000 1.078 165 L CA 2.175 57.115 54.840 0.166 0.000 0.749 165 L CB -0.282 41.883 42.059 0.178 0.000 0.901 165 L HN 0.223 nan 8.230 nan 0.000 0.433 166 A N -0.467 122.458 122.820 0.175 0.000 3.216 166 A HA 0.563 4.882 4.320 -0.003 0.000 0.321 166 A C -2.564 175.105 177.584 0.142 0.000 1.042 166 A CA -1.138 50.997 52.037 0.163 0.000 0.838 166 A CB -0.409 18.719 19.000 0.213 0.000 1.136 166 A HN 0.090 nan 8.150 nan 0.000 0.483 167 P HA 0.229 nan 4.420 nan 0.000 0.261 167 P C 1.236 178.589 177.300 0.088 0.000 1.173 167 P CA 2.305 65.462 63.100 0.096 0.000 0.760 167 P CB 0.681 32.427 31.700 0.075 0.000 0.783 168 G N 2.467 111.320 108.800 0.089 0.000 2.176 168 G HA2 -0.382 3.577 3.960 -0.003 0.000 0.253 168 G HA3 -0.382 3.577 3.960 -0.003 0.000 0.253 168 G C 1.168 176.125 174.900 0.095 0.000 0.979 168 G CA 0.202 45.348 45.100 0.078 0.000 0.641 168 G HN 0.699 nan 8.290 nan 0.000 0.530 169 C N -0.195 119.184 119.300 0.132 0.000 2.409 169 C HA 0.314 4.772 4.460 -0.003 0.000 0.284 169 C C 2.434 177.562 174.990 0.230 0.000 1.354 169 C CA 1.178 60.299 59.018 0.172 0.000 1.787 169 C CB -1.242 26.626 27.740 0.213 0.000 1.900 169 C HN 0.468 nan 8.230 nan 0.000 0.520 170 L N 0.929 122.278 121.223 0.210 0.000 2.591 170 L HA 0.086 4.424 4.340 -0.003 0.000 0.228 170 L C 1.804 178.772 176.870 0.162 0.000 1.133 170 L CA 0.433 55.432 54.840 0.265 0.000 0.880 170 L CB -0.626 41.553 42.059 0.198 0.000 1.033 170 L HN 0.227 nan 8.230 nan 0.000 0.450 171 D N 1.385 121.828 120.400 0.071 0.000 2.144 171 D HA -0.151 4.487 4.640 -0.003 0.000 0.199 171 D C 2.199 178.445 176.300 -0.089 0.000 0.984 171 D CA 1.371 55.373 54.000 0.003 0.000 0.834 171 D CB 0.177 40.973 40.800 -0.007 0.000 0.955 171 D HN 0.290 nan 8.370 nan 0.000 0.465 172 A N -0.544 122.139 122.820 -0.228 0.000 2.216 172 A HA -0.023 4.295 4.320 -0.003 0.000 0.214 172 A C 0.103 177.204 177.584 -0.806 0.000 1.160 172 A CA 0.478 52.163 52.037 -0.587 0.000 0.725 172 A CB -0.309 18.165 19.000 -0.876 0.000 0.784 172 A HN 0.111 nan 8.150 nan 0.000 0.472 173 F N -1.461 118.495 119.950 0.009 0.000 2.824 173 F HA 0.357 4.832 4.527 -0.087 0.000 0.375 173 F C -2.243 173.562 175.800 0.008 0.000 1.190 173 F CA -2.263 55.740 58.000 0.005 0.000 1.180 173 F CB 1.594 40.599 39.000 0.008 0.000 1.477 173 F HN -0.057 nan 8.300 nan 0.000 0.542 174 P HA -0.075 nan 4.420 nan 0.000 0.220 174 P C 1.660 179.013 177.300 0.087 0.000 1.148 174 P CA 1.264 64.413 63.100 0.082 0.000 0.803 174 P CB 0.483 32.208 31.700 0.041 0.000 0.782 175 L N -1.685 119.594 121.223 0.093 0.000 2.095 175 L HA -0.050 4.288 4.340 -0.003 0.000 0.204 175 L C 2.441 179.350 176.870 0.065 0.000 1.080 175 L CA 0.979 55.853 54.840 0.057 0.000 0.759 175 L CB -0.938 41.134 42.059 0.021 0.000 0.914 175 L HN -0.067 nan 8.230 nan 0.000 0.439 176 L N -0.765 120.495 121.223 0.062 0.000 2.046 176 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 176 L C 2.777 179.735 176.870 0.147 0.000 1.077 176 L CA 0.985 55.856 54.840 0.052 0.000 0.747 176 L CB -0.511 41.545 42.059 -0.005 0.000 0.896 176 L HN 0.185 nan 8.230 nan 0.000 0.432 177 S N -0.099 115.685 115.700 0.140 0.000 2.353 177 S HA -0.234 4.234 4.470 -0.003 0.000 0.222 177 S C 2.158 176.817 174.600 0.097 0.000 1.035 177 S CA 1.498 59.768 58.200 0.116 0.000 1.025 177 S CB -0.323 62.936 63.200 0.099 0.000 0.902 177 S HN 0.519 nan 8.310 nan 0.000 0.440 178 A N 0.059 122.933 122.820 0.089 0.000 1.930 178 A HA -0.086 4.233 4.320 -0.003 0.000 0.217 178 A C 1.921 179.544 177.584 0.066 0.000 1.175 178 A CA 1.506 53.579 52.037 0.060 0.000 0.627 178 A CB -0.919 18.107 19.000 0.043 0.000 0.815 178 A HN 0.617 nan 8.150 nan 0.000 0.443 179 Y N 0.777 121.050 120.300 -0.045 0.000 2.097 179 Y HA -0.239 4.322 4.550 0.019 0.000 0.282 179 Y C 2.323 178.188 175.900 -0.059 0.000 1.152 179 Y CA 2.147 60.203 58.100 -0.072 0.000 1.136 179 Y CB -0.459 37.960 38.460 -0.069 0.000 0.975 179 Y HN 0.067 nan 8.280 nan 0.000 0.498 180 V N 0.275 120.229 119.914 0.066 0.000 2.282 180 V HA -0.349 3.770 4.120 -0.003 0.000 0.249 180 V C 2.584 178.638 176.094 -0.067 0.000 1.057 180 V CA 2.128 64.415 62.300 -0.022 0.000 1.032 180 V CB -1.614 30.247 31.823 0.062 0.000 0.645 180 V HN 0.665 nan 8.190 nan 0.000 0.447 181 G N -0.858 107.924 108.800 -0.030 0.000 2.404 181 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.215 181 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.215 181 G C 1.706 176.567 174.900 -0.066 0.000 1.174 181 G CA 0.869 45.950 45.100 -0.031 0.000 0.780 181 G HN 0.432 nan 8.290 nan 0.000 0.537 182 R N -0.554 119.889 120.500 -0.095 0.000 2.073 182 R HA -0.022 4.317 4.340 -0.003 0.000 0.234 182 R C 2.480 178.682 176.300 -0.164 0.000 1.134 182 R CA 1.195 57.218 56.100 -0.128 0.000 0.952 182 R CB -0.353 29.856 30.300 -0.152 0.000 0.850 182 R HN 0.297 nan 8.270 nan 0.000 0.433 183 L N 0.457 121.523 121.223 -0.261 0.000 2.056 183 L HA -0.074 4.264 4.340 -0.003 0.000 0.207 183 L C 2.332 179.125 176.870 -0.128 0.000 1.078 183 L CA 1.623 56.315 54.840 -0.247 0.000 0.749 183 L CB -0.555 41.233 42.059 -0.451 0.000 0.901 183 L HN 0.103 nan 8.230 nan 0.000 0.433 184 S N -0.614 115.021 115.700 -0.109 0.000 2.465 184 S HA -0.110 4.358 4.470 -0.003 0.000 0.241 184 S C 1.859 176.441 174.600 -0.031 0.000 1.000 184 S CA 0.962 59.130 58.200 -0.054 0.000 0.964 184 S CB -0.303 62.873 63.200 -0.041 0.000 0.763 184 S HN 0.483 nan 8.310 nan 0.000 0.512 185 A N 0.881 123.679 122.820 -0.037 0.000 2.267 185 A HA 0.247 4.566 4.320 -0.003 0.000 0.213 185 A C 0.739 178.319 177.584 -0.005 0.000 1.192 185 A CA -0.368 51.658 52.037 -0.019 0.000 0.851 185 A CB 0.047 19.033 19.000 -0.024 0.000 0.881 185 A HN 0.321 nan 8.150 nan 0.000 0.494 186 R N 0.805 121.304 120.500 -0.002 0.000 2.504 186 R HA 0.090 4.428 4.340 -0.003 0.000 0.291 186 R C -1.780 174.541 176.300 0.035 0.000 0.974 186 R CA -0.976 55.138 56.100 0.024 0.000 1.077 186 R CB 0.078 30.404 30.300 0.042 0.000 0.926 186 R HN 0.153 nan 8.270 nan 0.000 0.407 187 P HA -0.274 nan 4.420 nan 0.000 0.214 187 P C 0.481 177.813 177.300 0.054 0.000 1.172 187 P CA 1.593 64.717 63.100 0.039 0.000 0.925 187 P CB 0.175 31.896 31.700 0.036 0.000 0.793 188 K N -1.342 119.095 120.400 0.061 0.000 2.097 188 K HA -0.129 4.190 4.320 -0.003 0.000 0.206 188 K C 2.035 178.700 176.600 0.109 0.000 1.049 188 K CA 1.005 57.338 56.287 0.078 0.000 0.933 188 K CB -0.848 31.689 32.500 0.062 0.000 0.717 188 K HN 0.059 nan 8.250 nan 0.000 0.442 189 L N 2.028 123.309 121.223 0.097 0.000 2.044 189 L HA -0.124 4.215 4.340 -0.003 0.000 0.205 189 L C 2.299 179.235 176.870 0.110 0.000 1.075 189 L CA 1.777 56.689 54.840 0.121 0.000 0.747 189 L CB -0.510 41.611 42.059 0.103 0.000 0.903 189 L HN 0.012 nan 8.230 nan 0.000 0.435 190 K N -0.465 119.971 120.400 0.061 0.000 2.020 190 K HA -0.231 4.088 4.320 -0.003 0.000 0.212 190 K C 2.013 178.636 176.600 0.039 0.000 1.050 190 K CA 1.837 58.143 56.287 0.031 0.000 0.929 190 K CB -0.395 32.119 32.500 0.022 0.000 0.714 190 K HN 0.412 nan 8.250 nan 0.000 0.443 191 A N 0.606 123.466 122.820 0.066 0.000 1.917 191 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 191 A C 2.080 179.720 177.584 0.094 0.000 1.182 191 A CA 1.756 53.836 52.037 0.072 0.000 0.633 191 A CB -0.938 18.112 19.000 0.082 0.000 0.819 191 A HN 0.586 nan 8.150 nan 0.000 0.448 192 F N 0.398 120.347 119.950 -0.002 0.000 2.146 192 F HA -0.073 4.451 4.527 -0.004 0.000 0.298 192 F C 1.865 177.627 175.800 -0.063 0.000 1.096 192 F CA 1.575 59.578 58.000 0.004 0.000 1.275 192 F CB -0.296 38.721 39.000 0.028 0.000 1.008 192 F HN 0.128 nan 8.300 nan 0.000 0.480 193 L N -0.055 121.015 121.223 -0.255 0.000 2.191 193 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 193 L C 2.525 179.280 176.870 -0.191 0.000 1.103 193 L CA 1.092 55.626 54.840 -0.510 0.000 0.769 193 L CB -0.949 40.911 42.059 -0.330 0.000 0.908 193 L HN 0.285 nan 8.230 nan 0.000 0.438 194 A N -0.703 122.061 122.820 -0.094 0.000 2.178 194 A HA 0.037 4.355 4.320 -0.003 0.000 0.211 194 A C 1.321 178.891 177.584 -0.023 0.000 1.157 194 A CA 0.401 52.424 52.037 -0.022 0.000 0.780 194 A CB -0.243 18.754 19.000 -0.006 0.000 0.828 194 A HN 0.413 nan 8.150 nan 0.000 0.476 195 S N -0.293 115.362 115.700 -0.075 0.000 2.580 195 S HA 0.333 4.802 4.470 -0.003 0.000 0.274 195 S C -1.698 172.876 174.600 -0.044 0.000 1.329 195 S CA -0.929 57.235 58.200 -0.059 0.000 1.036 195 S CB 0.882 64.039 63.200 -0.071 0.000 0.919 195 S HN 0.051 nan 8.310 nan 0.000 0.515 196 P HA -0.200 nan 4.420 nan 0.000 0.217 196 P C 1.398 178.683 177.300 -0.026 0.000 1.151 196 P CA 1.642 64.730 63.100 -0.020 0.000 0.849 196 P CB -0.024 31.669 31.700 -0.013 0.000 0.787 197 E N -1.778 118.408 120.200 -0.023 0.000 2.204 197 E HA -0.238 4.111 4.350 -0.003 0.000 0.195 197 E C 1.787 178.392 176.600 0.008 0.000 0.990 197 E CA 0.862 57.269 56.400 0.012 0.000 0.821 197 E CB -0.481 29.254 29.700 0.057 0.000 0.750 197 E HN 0.263 nan 8.360 nan 0.000 0.477 198 Y N 0.212 120.348 120.300 -0.272 0.000 2.239 198 Y HA 0.010 4.557 4.550 -0.004 0.000 0.293 198 Y C 2.133 177.952 175.900 -0.134 0.000 1.126 198 Y CA 1.018 58.945 58.100 -0.288 0.000 1.128 198 Y CB -0.246 37.812 38.460 -0.670 0.000 1.066 198 Y HN -0.124 nan 8.280 nan 0.000 0.516 199 V N 1.646 121.525 119.914 -0.060 0.000 2.332 199 V HA -0.330 3.788 4.120 -0.003 0.000 0.248 199 V C 1.342 177.364 176.094 -0.120 0.000 1.055 199 V CA 2.301 64.555 62.300 -0.076 0.000 1.038 199 V CB -0.673 31.161 31.823 0.018 0.000 0.651 199 V HN 0.487 nan 8.190 nan 0.000 0.450 200 N N -0.235 118.412 118.700 -0.088 0.000 2.398 200 N HA 0.157 4.896 4.740 -0.003 0.000 0.188 200 N C 0.237 175.701 175.510 -0.076 0.000 1.122 200 N CA 0.256 53.265 53.050 -0.067 0.000 0.866 200 N CB 0.000 38.465 38.487 -0.037 0.000 0.970 200 N HN 0.391 nan 8.380 nan 0.000 0.462 201 L N 2.587 123.740 121.223 -0.117 0.000 2.312 201 L HA 0.359 4.697 4.340 -0.003 0.000 0.281 201 L C -1.927 174.864 176.870 -0.132 0.000 1.070 201 L CA -1.636 53.144 54.840 -0.101 0.000 0.805 201 L CB 1.286 43.296 42.059 -0.081 0.000 1.174 201 L HN -0.152 nan 8.230 nan 0.000 0.434 202 P HA 0.164 nan 4.420 nan 0.000 0.274 202 P C 0.832 178.086 177.300 -0.078 0.000 1.237 202 P CA -0.362 62.685 63.100 -0.088 0.000 0.793 202 P CB 1.446 33.102 31.700 -0.073 0.000 0.977 203 I N -0.251 120.281 120.570 -0.062 0.000 2.179 203 I HA -0.139 4.030 4.170 -0.003 0.000 0.242 203 I C 1.141 177.275 176.117 0.028 0.000 1.088 203 I CA 1.494 62.785 61.300 -0.015 0.000 1.357 203 I CB -0.396 37.616 38.000 0.020 0.000 1.051 203 I HN 0.366 nan 8.210 nan 0.000 0.409 204 N N -0.149 118.548 118.700 -0.005 0.000 2.380 204 N HA 0.254 4.993 4.740 -0.003 0.000 0.290 204 N C 0.555 176.015 175.510 -0.083 0.000 1.236 204 N CA -0.078 52.959 53.050 -0.020 0.000 0.780 204 N CB 1.597 40.066 38.487 -0.030 0.000 1.438 204 N HN 0.000 nan 8.380 nan 0.000 0.491 205 G N -0.009 108.717 108.800 -0.123 0.000 2.623 205 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.214 205 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.214 205 G C 0.826 175.633 174.900 -0.155 0.000 1.138 205 G CA 0.253 45.252 45.100 -0.168 0.000 0.794 205 G HN 0.640 nan 8.290 nan 0.000 0.535 206 N N -0.187 118.422 118.700 -0.151 0.000 2.270 206 N HA 0.206 4.944 4.740 -0.003 0.000 0.198 206 N C 1.547 176.964 175.510 -0.155 0.000 1.117 206 N CA 0.375 53.336 53.050 -0.147 0.000 0.845 206 N CB -0.057 38.340 38.487 -0.150 0.000 0.980 206 N HN 0.299 nan 8.380 nan 0.000 0.486 207 G N 0.010 108.723 108.800 -0.146 0.000 2.220 207 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.269 207 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.269 207 G C -0.158 174.620 174.900 -0.203 0.000 0.977 207 G CA 0.593 45.607 45.100 -0.144 0.000 0.634 207 G HN 0.511 nan 8.290 nan 0.000 0.539 208 K N 0.707 120.929 120.400 -0.297 0.000 2.185 208 K HA 0.539 4.858 4.320 -0.003 0.000 0.271 208 K C 0.590 176.951 176.600 -0.397 0.000 1.013 208 K CA 0.392 56.361 56.287 -0.530 0.000 0.943 208 K CB 0.792 32.782 32.500 -0.849 0.000 0.998 208 K HN 0.771 nan 8.250 nan 0.000 0.468 209 Q N 0.000 119.575 119.800 -0.375 0.000 2.315 209 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 209 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 209 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481