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 14gs_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVXXXXXX XXXXXXXYXQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY 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 0.000 177.079 177.300 -0.369 0.000 1.155 2 P CA 0.000 62.913 63.100 -0.312 0.000 0.800 2 P CB 0.000 31.556 31.700 -0.240 0.000 0.726 3 Y N 0.100 120.368 120.300 -0.053 0.000 2.429 3 Y HA 0.703 5.258 4.550 0.009 0.000 0.342 3 Y C 0.576 176.377 175.900 -0.165 0.000 1.004 3 Y CA -0.482 57.495 58.100 -0.206 0.000 1.075 3 Y CB 2.513 40.955 38.460 -0.029 0.000 1.214 3 Y HN -0.027 nan 8.280 nan 0.000 0.455 4 T N 2.841 117.262 114.554 -0.222 0.000 2.928 4 T HA 0.498 4.853 4.350 0.008 0.000 0.296 4 T C -1.264 173.342 174.700 -0.156 0.000 1.000 4 T CA -0.726 61.321 62.100 -0.090 0.000 0.989 4 T CB 1.224 70.032 68.868 -0.100 0.000 1.005 4 T HN 0.521 nan 8.240 nan 0.000 0.442 5 V N 2.219 122.191 119.914 0.097 0.000 2.448 5 V HA 0.857 4.981 4.120 0.008 0.000 0.295 5 V C -0.908 175.258 176.094 0.120 0.000 1.025 5 V CA -0.596 61.788 62.300 0.140 0.000 0.859 5 V CB 1.454 33.408 31.823 0.219 0.000 0.988 5 V HN 0.643 nan 8.190 nan 0.000 0.431 6 V N 7.600 127.552 119.914 0.064 0.000 2.370 6 V HA 0.662 4.787 4.120 0.008 0.000 0.283 6 V C -0.552 175.605 176.094 0.105 0.000 1.023 6 V CA -0.265 62.063 62.300 0.046 0.000 0.857 6 V CB 0.866 32.676 31.823 -0.021 0.000 0.985 6 V HN 0.979 nan 8.190 nan 0.000 0.443 7 Y N 4.091 124.321 120.300 -0.117 0.000 2.725 7 Y HA 0.619 5.173 4.550 0.007 0.000 0.333 7 Y C -0.609 175.152 175.900 -0.231 0.000 1.242 7 Y CA -1.954 56.026 58.100 -0.200 0.000 1.059 7 Y CB 1.412 39.872 38.460 0.000 0.000 1.306 7 Y HN 0.484 nan 8.280 nan 0.000 0.454 8 F N 3.477 123.132 119.950 -0.492 0.000 2.426 8 F HA 0.312 4.844 4.527 0.009 0.000 0.309 8 F C -1.440 174.264 175.800 -0.160 0.000 1.246 8 F CA -1.405 56.385 58.000 -0.350 0.000 1.229 8 F CB -0.062 38.635 39.000 -0.506 0.000 1.255 8 F HN 0.223 nan 8.300 nan 0.000 0.558 9 P HA 0.104 nan 4.420 nan 0.000 0.226 9 P C -0.940 176.415 177.300 0.090 0.000 1.758 9 P CA 0.376 63.535 63.100 0.097 0.000 0.896 9 P CB -0.276 31.466 31.700 0.070 0.000 1.784 10 V N -3.187 116.801 119.914 0.122 0.000 3.078 10 V HA 0.464 4.589 4.120 0.008 0.000 0.311 10 V C 1.429 177.680 176.094 0.262 0.000 1.138 10 V CA -1.219 61.159 62.300 0.131 0.000 1.007 10 V CB 2.438 34.318 31.823 0.095 0.000 1.045 10 V HN -0.146 nan 8.190 nan 0.000 0.432 11 R N 2.098 122.703 120.500 0.175 0.000 2.073 11 R HA 0.145 4.489 4.340 0.008 0.000 0.234 11 R C 1.862 178.352 176.300 0.316 0.000 1.134 11 R CA 1.461 57.677 56.100 0.192 0.000 0.952 11 R CB -0.831 29.487 30.300 0.030 0.000 0.850 11 R HN 1.362 nan 8.270 nan 0.000 0.433 12 G N 1.445 110.433 108.800 0.314 0.000 2.685 12 G HA2 -0.420 3.544 3.960 0.008 0.000 0.357 12 G HA3 -0.420 3.544 3.960 0.008 0.000 0.357 12 G C 0.658 175.717 174.900 0.265 0.000 1.272 12 G CA 1.132 46.457 45.100 0.376 0.000 0.972 12 G HN 0.411 nan 8.290 nan 0.000 0.550 13 R N -0.675 119.966 120.500 0.235 0.000 2.320 13 R HA 0.265 4.609 4.340 0.008 0.000 0.211 13 R C 1.893 178.087 176.300 -0.177 0.000 0.931 13 R CA 0.572 56.683 56.100 0.018 0.000 1.071 13 R CB -0.230 30.087 30.300 0.028 0.000 1.025 13 R HN 0.399 nan 8.270 nan 0.000 0.495 14 C N -0.856 118.311 119.300 -0.221 0.000 2.865 14 C HA 0.277 4.741 4.460 0.008 0.000 0.280 14 C C 2.561 177.519 174.990 -0.054 0.000 1.255 14 C CA -0.031 58.846 59.018 -0.236 0.000 1.705 14 C CB 0.066 27.627 27.740 -0.298 0.000 2.080 14 C HN 0.551 nan 8.230 nan 0.000 0.591 15 A N 1.582 124.445 122.820 0.072 0.000 1.903 15 A HA -0.127 4.197 4.320 0.008 0.000 0.219 15 A C 2.353 179.995 177.584 0.096 0.000 1.191 15 A CA 2.443 54.596 52.037 0.192 0.000 0.638 15 A CB -0.956 18.188 19.000 0.240 0.000 0.823 15 A HN 0.576 nan 8.150 nan 0.000 0.451 16 A N 0.182 123.013 122.820 0.017 0.000 1.865 16 A HA -0.036 4.289 4.320 0.008 0.000 0.217 16 A C 2.166 179.638 177.584 -0.186 0.000 1.191 16 A CA 1.932 53.953 52.037 -0.027 0.000 0.623 16 A CB -0.912 18.086 19.000 -0.003 0.000 0.826 16 A HN 1.186 nan 8.150 nan 0.000 0.444 17 L N -1.832 119.229 121.223 -0.269 0.000 2.201 17 L HA -0.001 4.344 4.340 0.008 0.000 0.212 17 L C 2.152 178.653 176.870 -0.614 0.000 1.105 17 L CA 1.957 56.526 54.840 -0.451 0.000 0.775 17 L CB -0.623 41.143 42.059 -0.488 0.000 0.913 17 L HN 0.205 nan 8.230 nan 0.000 0.440 18 R N -0.247 119.948 120.500 -0.508 0.000 2.066 18 R HA 0.018 4.362 4.340 0.008 0.000 0.232 18 R C 2.303 178.056 176.300 -0.912 0.000 1.131 18 R CA 1.978 57.659 56.100 -0.699 0.000 0.955 18 R CB -0.490 29.731 30.300 -0.132 0.000 0.851 18 R HN 0.399 nan 8.270 nan 0.000 0.432 19 M N 0.527 119.754 119.600 -0.622 0.000 2.080 19 M HA -0.206 4.279 4.480 0.008 0.000 0.260 19 M C 2.379 178.188 176.300 -0.818 0.000 1.068 19 M CA 1.577 56.516 55.300 -0.602 0.000 1.109 19 M CB -0.352 32.142 32.600 -0.176 0.000 1.342 19 M HN 0.217 nan 8.290 nan 0.000 0.405 20 L N 0.542 121.166 121.223 -0.999 0.000 1.970 20 L HA -0.269 4.075 4.340 0.008 0.000 0.212 20 L C 2.296 178.662 176.870 -0.840 0.000 1.071 20 L CA 1.580 55.617 54.840 -1.338 0.000 0.751 20 L CB -0.283 41.232 42.059 -0.907 0.000 0.889 20 L HN 0.273 nan 8.230 nan 0.000 0.432 21 L N -0.491 120.266 121.223 -0.776 0.000 2.012 21 L HA -0.253 4.092 4.340 0.008 0.000 0.210 21 L C 2.838 179.492 176.870 -0.360 0.000 1.073 21 L CA 1.373 55.839 54.840 -0.623 0.000 0.748 21 L CB -0.879 40.568 42.059 -1.021 0.000 0.891 21 L HN 0.401 nan 8.230 nan 0.000 0.431 22 A N -0.127 122.419 122.820 -0.457 0.000 1.865 22 A HA -0.329 3.996 4.320 0.008 0.000 0.217 22 A C 1.991 179.507 177.584 -0.113 0.000 1.191 22 A CA 2.404 54.338 52.037 -0.172 0.000 0.623 22 A CB -0.816 17.871 19.000 -0.522 0.000 0.826 22 A HN 0.456 nan 8.150 nan 0.000 0.444 23 D N -1.192 119.077 120.400 -0.218 0.000 2.144 23 D HA -0.107 4.537 4.640 0.008 0.000 0.200 23 D C 1.771 178.048 176.300 -0.039 0.000 0.978 23 D CA 1.019 54.973 54.000 -0.077 0.000 0.833 23 D CB -0.032 40.765 40.800 -0.004 0.000 0.961 23 D HN 0.305 nan 8.370 nan 0.000 0.470 24 Q N -0.436 119.300 119.800 -0.107 0.000 2.415 24 Q HA 0.178 4.522 4.340 0.008 0.000 0.206 24 Q C 1.152 177.155 176.000 0.005 0.000 0.946 24 Q CA 0.687 56.462 55.803 -0.046 0.000 0.951 24 Q CB 0.285 28.969 28.738 -0.090 0.000 1.026 24 Q HN 0.381 nan 8.270 nan 0.000 0.510 25 G N 1.493 110.309 108.800 0.025 0.000 2.249 25 G HA2 -0.232 3.733 3.960 0.008 0.000 0.273 25 G HA3 -0.232 3.733 3.960 0.008 0.000 0.273 25 G C -0.072 174.893 174.900 0.108 0.000 1.036 25 G CA 0.128 45.269 45.100 0.069 0.000 0.824 25 G HN 0.187 nan 8.290 nan 0.000 0.504 26 Q N 0.014 119.902 119.800 0.147 0.000 2.226 26 Q HA 0.662 5.007 4.340 0.008 0.000 0.256 26 Q C 0.334 176.574 176.000 0.399 0.000 0.962 26 Q CA -0.048 55.904 55.803 0.249 0.000 0.887 26 Q CB 1.886 30.785 28.738 0.268 0.000 1.282 26 Q HN 0.643 nan 8.270 nan 0.000 0.449 27 S N 0.608 116.537 115.700 0.382 0.000 2.509 27 S HA 0.823 5.298 4.470 0.008 0.000 0.297 27 S C -0.766 174.138 174.600 0.507 0.000 1.118 27 S CA -0.880 57.521 58.200 0.335 0.000 1.074 27 S CB 0.979 64.245 63.200 0.109 0.000 1.038 27 S HN 0.658 nan 8.310 nan 0.000 0.498 28 W N 0.646 122.012 121.300 0.109 0.000 3.047 28 W HA 0.825 5.490 4.660 0.008 0.000 0.341 28 W C -1.349 175.203 176.519 0.055 0.000 1.225 28 W CA -1.139 56.273 57.345 0.111 0.000 1.150 28 W CB 1.002 30.544 29.460 0.137 0.000 1.470 28 W HN 0.652 nan 8.180 nan 0.000 0.578 29 K N 1.606 122.077 120.400 0.118 0.000 2.323 29 K HA 0.334 4.658 4.320 0.008 0.000 0.259 29 K C -0.482 176.177 176.600 0.098 0.000 0.947 29 K CA -0.207 56.070 56.287 -0.016 0.000 0.819 29 K CB 1.483 33.980 32.500 -0.005 0.000 1.109 29 K HN 0.449 nan 8.250 nan 0.000 0.429 30 E N 2.537 122.763 120.200 0.042 0.000 2.318 30 E HA 0.195 4.549 4.350 0.008 0.000 0.265 30 E C -0.856 175.791 176.600 0.079 0.000 1.069 30 E CA -0.356 56.129 56.400 0.142 0.000 0.893 30 E CB 1.556 31.340 29.700 0.139 0.000 1.076 30 E HN 0.631 nan 8.360 nan 0.000 0.414 31 E N 1.090 121.341 120.200 0.086 0.000 2.649 31 E HA 0.184 4.539 4.350 0.008 0.000 0.310 31 E C -1.263 175.358 176.600 0.035 0.000 1.036 31 E CA -0.229 56.196 56.400 0.041 0.000 0.772 31 E CB 1.124 30.837 29.700 0.021 0.000 1.513 31 E HN 0.142 nan 8.360 nan 0.000 0.384 32 V N 2.482 122.417 119.914 0.034 0.000 2.872 32 V HA 0.051 4.176 4.120 0.008 0.000 0.307 32 V C 0.283 176.363 176.094 -0.023 0.000 1.072 32 V CA -0.033 62.279 62.300 0.020 0.000 1.148 32 V CB 1.218 33.062 31.823 0.034 0.000 0.954 32 V HN 0.402 nan 8.190 nan 0.000 0.490 33 V N 4.215 124.083 119.914 -0.077 0.000 2.320 33 V HA 0.224 4.348 4.120 0.008 0.000 0.268 33 V C 0.475 176.578 176.094 0.015 0.000 1.021 33 V CA -0.449 61.785 62.300 -0.109 0.000 0.813 33 V CB 1.155 32.774 31.823 -0.340 0.000 1.054 33 V HN 1.113 nan 8.190 nan 0.000 0.444 34 T N 1.093 115.678 114.554 0.052 0.000 2.900 34 T HA 0.403 4.758 4.350 0.008 0.000 0.307 34 T C 0.730 175.503 174.700 0.122 0.000 1.065 34 T CA -0.197 61.958 62.100 0.091 0.000 1.105 34 T CB 1.740 70.638 68.868 0.051 0.000 0.979 34 T HN 0.356 nan 8.240 nan 0.000 0.544 52 L N 3.300 124.737 121.223 0.357 0.000 2.371 52 L HA 0.277 4.621 4.340 0.008 0.000 0.234 52 L C -1.451 175.652 176.870 0.388 0.000 1.230 52 L CA -1.048 53.995 54.840 0.339 0.000 0.825 52 L CB -0.455 41.713 42.059 0.180 0.000 1.157 52 L HN 0.387 nan 8.230 nan 0.000 0.565 53 P HA 0.100 nan 4.420 nan 0.000 0.273 53 P C -1.416 175.876 177.300 -0.013 0.000 1.250 53 P CA -0.309 62.818 63.100 0.044 0.000 0.793 53 P CB 0.911 32.449 31.700 -0.270 0.000 1.011 54 K N 0.643 120.984 120.400 -0.098 0.000 2.378 54 K HA 0.519 4.843 4.320 0.008 0.000 0.252 54 K C -1.985 174.554 176.600 -0.101 0.000 0.931 54 K CA -0.685 55.396 56.287 -0.343 0.000 0.794 54 K CB 1.290 33.543 32.500 -0.411 0.000 1.181 54 K HN 0.329 nan 8.250 nan 0.000 0.425 55 F N 2.412 122.189 119.950 -0.287 0.000 2.540 55 F HA 0.356 4.888 4.527 0.008 0.000 0.317 55 F C -1.134 174.599 175.800 -0.112 0.000 1.104 55 F CA -0.424 57.484 58.000 -0.153 0.000 0.913 55 F CB 2.326 41.238 39.000 -0.145 0.000 1.170 55 F HN 0.545 nan 8.300 nan 0.000 0.450 56 Q N 4.055 123.570 119.800 -0.475 0.000 2.327 56 Q HA 0.299 4.644 4.340 0.008 0.000 0.270 56 Q C -1.980 173.809 176.000 -0.351 0.000 1.022 56 Q CA -0.467 55.167 55.803 -0.281 0.000 0.773 56 Q CB 1.330 29.948 28.738 -0.201 0.000 1.251 56 Q HN 0.534 nan 8.270 nan 0.000 0.457 57 D N 3.700 124.052 120.400 -0.080 0.000 2.446 57 D HA 0.534 5.179 4.640 0.008 0.000 0.251 57 D C 0.541 176.854 176.300 0.021 0.000 1.137 57 D CA 0.884 54.935 54.000 0.085 0.000 0.890 57 D CB 0.411 41.505 40.800 0.490 0.000 1.071 57 D HN 0.740 nan 8.370 nan 0.000 0.528 58 G N 4.594 113.359 108.800 -0.058 0.000 2.556 58 G HA2 -0.312 3.653 3.960 0.008 0.000 0.283 58 G HA3 -0.312 3.653 3.960 0.008 0.000 0.283 58 G C 0.633 175.513 174.900 -0.035 0.000 1.177 58 G CA 0.437 45.510 45.100 -0.046 0.000 0.978 58 G HN 0.587 nan 8.290 nan 0.000 0.554 59 D N 0.649 121.040 120.400 -0.016 0.000 2.339 59 D HA 0.161 4.806 4.640 0.008 0.000 0.217 59 D C 1.292 177.589 176.300 -0.005 0.000 1.050 59 D CA -0.031 53.962 54.000 -0.012 0.000 0.856 59 D CB -0.005 40.792 40.800 -0.006 0.000 0.922 59 D HN 0.517 nan 8.370 nan 0.000 0.518 60 L N 1.245 122.468 121.223 0.000 0.000 2.360 60 L HA 0.189 4.534 4.340 0.008 0.000 0.276 60 L C -0.581 176.284 176.870 -0.008 0.000 1.121 60 L CA 0.286 55.124 54.840 -0.003 0.000 0.845 60 L CB 0.722 42.774 42.059 -0.012 0.000 1.143 60 L HN -0.126 nan 8.230 nan 0.000 0.452 61 T N 5.670 120.225 114.554 0.002 0.000 2.809 61 T HA 0.451 4.806 4.350 0.008 0.000 0.296 61 T C -0.362 174.349 174.700 0.018 0.000 1.015 61 T CA -0.563 61.532 62.100 -0.007 0.000 0.954 61 T CB 1.115 69.994 68.868 0.019 0.000 0.950 61 T HN 0.163 nan 8.240 nan 0.000 0.450 62 L N 3.121 124.334 121.223 -0.017 0.000 2.334 62 L HA 0.668 5.013 4.340 0.008 0.000 0.270 62 L C -0.537 176.261 176.870 -0.121 0.000 1.018 62 L CA -1.012 53.833 54.840 0.009 0.000 0.811 62 L CB 0.914 42.965 42.059 -0.013 0.000 1.271 62 L HN 0.623 nan 8.230 nan 0.000 0.443 63 Y N -0.191 120.147 120.300 0.064 0.000 2.634 63 Y HA 0.528 5.082 4.550 0.007 0.000 0.340 63 Y C -0.554 175.344 175.900 -0.003 0.000 1.058 63 Y CA -0.724 57.420 58.100 0.075 0.000 1.081 63 Y CB 1.405 39.969 38.460 0.173 0.000 1.295 63 Y HN 0.500 nan 8.280 nan 0.000 0.487 64 Q N -0.251 119.649 119.800 0.166 0.000 2.979 64 Q HA -0.136 4.209 4.340 0.008 0.000 0.108 64 Q C 0.791 176.763 176.000 -0.047 0.000 1.574 64 Q CA 0.631 56.455 55.803 0.035 0.000 0.387 64 Q CB -1.093 27.624 28.738 -0.036 0.000 0.612 64 Q HN 0.979 nan 8.270 nan 0.000 0.321 65 S N 1.753 117.416 115.700 -0.062 0.000 2.374 65 S HA -0.265 4.210 4.470 0.008 0.000 0.227 65 S C 1.178 175.680 174.600 -0.163 0.000 1.037 65 S CA 1.922 60.042 58.200 -0.133 0.000 1.024 65 S CB -0.183 62.952 63.200 -0.110 0.000 0.861 65 S HN 0.668 nan 8.310 nan 0.000 0.456 66 N N 1.269 119.900 118.700 -0.115 0.000 2.244 66 N HA -0.021 4.723 4.740 0.008 0.000 0.183 66 N C 1.689 177.076 175.510 -0.206 0.000 1.016 66 N CA 1.535 54.501 53.050 -0.140 0.000 0.866 66 N CB -0.521 37.929 38.487 -0.062 0.000 0.980 66 N HN 0.444 nan 8.380 nan 0.000 0.430 67 T N 1.099 115.559 114.554 -0.157 0.000 2.708 67 T HA -0.069 4.286 4.350 0.008 0.000 0.266 67 T C 1.911 176.487 174.700 -0.206 0.000 1.037 67 T CA 0.901 62.913 62.100 -0.147 0.000 1.146 67 T CB -0.284 68.528 68.868 -0.093 0.000 0.865 67 T HN 0.191 nan 8.240 nan 0.000 0.435 68 I N 0.720 121.130 120.570 -0.267 0.000 2.179 68 I HA -0.138 4.037 4.170 0.008 0.000 0.242 68 I C 2.372 178.199 176.117 -0.484 0.000 1.088 68 I CA 1.181 62.226 61.300 -0.426 0.000 1.357 68 I CB -0.520 37.136 38.000 -0.573 0.000 1.051 68 I HN 0.172 nan 8.210 nan 0.000 0.409 69 L N 0.331 121.268 121.223 -0.477 0.000 2.012 69 L HA -0.239 4.106 4.340 0.008 0.000 0.210 69 L C 2.900 179.234 176.870 -0.892 0.000 1.073 69 L CA 1.604 56.093 54.840 -0.584 0.000 0.748 69 L CB -0.562 41.217 42.059 -0.467 0.000 0.891 69 L HN 0.221 nan 8.230 nan 0.000 0.431 70 R N -1.338 118.640 120.500 -0.869 0.000 2.075 70 R HA -0.203 4.141 4.340 0.008 0.000 0.232 70 R C 2.290 178.393 176.300 -0.329 0.000 1.126 70 R CA 1.476 57.085 56.100 -0.818 0.000 0.963 70 R CB -0.647 29.435 30.300 -0.364 0.000 0.858 70 R HN 0.386 nan 8.270 nan 0.000 0.435 71 H N 1.102 119.986 119.070 -0.309 0.000 2.290 71 H HA -0.115 4.446 4.556 0.007 0.000 0.298 71 H C 1.755 176.979 175.328 -0.172 0.000 1.087 71 H CA 1.565 57.507 56.048 -0.178 0.000 1.291 71 H CB -0.126 29.532 29.762 -0.174 0.000 1.369 71 H HN -0.027 nan 8.280 nan 0.000 0.492 72 L N 0.240 121.200 121.223 -0.440 0.000 2.131 72 L HA -0.020 4.324 4.340 0.008 0.000 0.210 72 L C 2.752 179.458 176.870 -0.273 0.000 1.092 72 L CA 1.758 56.333 54.840 -0.442 0.000 0.759 72 L CB -1.634 40.129 42.059 -0.492 0.000 0.903 72 L HN 0.578 nan 8.230 nan 0.000 0.435 73 G N -1.117 107.530 108.800 -0.256 0.000 2.421 73 G HA2 -0.250 3.715 3.960 0.008 0.000 0.216 73 G HA3 -0.250 3.715 3.960 0.008 0.000 0.216 73 G C 1.936 176.901 174.900 0.108 0.000 1.171 73 G CA 0.444 45.517 45.100 -0.045 0.000 0.775 73 G HN 0.260 nan 8.290 nan 0.000 0.543 74 R N -0.065 120.509 120.500 0.124 0.000 2.070 74 R HA -0.074 4.270 4.340 0.008 0.000 0.233 74 R C 3.124 179.437 176.300 0.021 0.000 1.137 74 R CA 1.970 58.154 56.100 0.140 0.000 0.945 74 R CB -0.604 29.761 30.300 0.108 0.000 0.845 74 R HN 0.535 nan 8.270 nan 0.000 0.430 75 T N -1.269 113.229 114.554 -0.093 0.000 2.904 75 T HA -0.046 4.309 4.350 0.008 0.000 0.267 75 T C 1.480 176.156 174.700 -0.040 0.000 1.059 75 T CA 0.733 62.780 62.100 -0.088 0.000 1.137 75 T CB 0.052 68.803 68.868 -0.195 0.000 0.879 75 T HN -0.002 nan 8.240 nan 0.000 0.467 76 L N 1.191 122.383 121.223 -0.052 0.000 2.628 76 L HA 0.502 4.847 4.340 0.008 0.000 0.229 76 L C 1.713 178.586 176.870 0.005 0.000 1.137 76 L CA 0.296 55.123 54.840 -0.021 0.000 0.909 76 L CB -0.615 41.412 42.059 -0.053 0.000 1.137 76 L HN 0.616 nan 8.230 nan 0.000 0.470 77 G N 0.637 109.454 108.800 0.028 0.000 2.272 77 G HA2 -0.272 3.692 3.960 0.008 0.000 0.280 77 G HA3 -0.272 3.692 3.960 0.008 0.000 0.280 77 G C 0.348 175.280 174.900 0.053 0.000 1.067 77 G CA 0.370 45.499 45.100 0.048 0.000 0.902 77 G HN 0.333 nan 8.290 nan 0.000 0.500 78 L N -0.772 120.502 121.223 0.086 0.000 3.030 78 L HA 0.410 4.755 4.340 0.008 0.000 0.252 78 L C 0.302 177.253 176.870 0.135 0.000 1.316 78 L CA -0.645 54.235 54.840 0.066 0.000 0.975 78 L CB 0.311 42.420 42.059 0.085 0.000 1.357 78 L HN 0.192 nan 8.230 nan 0.000 0.534 79 Y N 0.981 121.316 120.300 0.059 0.000 2.712 79 Y HA 0.509 5.064 4.550 0.008 0.000 0.250 79 Y C 0.846 176.747 175.900 0.001 0.000 1.101 79 Y CA -0.545 57.606 58.100 0.087 0.000 1.118 79 Y CB 0.792 39.344 38.460 0.154 0.000 1.203 79 Y HN 0.365 nan 8.280 nan 0.000 0.587 80 G N 1.431 110.309 108.800 0.130 0.000 2.746 80 G HA2 -0.263 3.701 3.960 0.008 0.000 0.685 80 G HA3 -0.263 3.701 3.960 0.008 0.000 0.685 80 G C 0.596 175.523 174.900 0.044 0.000 1.350 80 G CA -0.158 44.980 45.100 0.064 0.000 0.837 80 G HN 0.432 nan 8.290 nan 0.000 0.564 81 K N -0.428 119.983 120.400 0.018 0.000 2.379 81 K HA 0.309 4.633 4.320 0.008 0.000 0.194 81 K C 0.399 177.002 176.600 0.005 0.000 1.031 81 K CA 1.326 57.619 56.287 0.010 0.000 1.037 81 K CB 0.283 32.786 32.500 0.005 0.000 0.824 81 K HN 0.870 nan 8.250 nan 0.000 0.516 82 D N -0.980 119.421 120.400 0.003 0.000 2.639 82 D HA 0.009 4.654 4.640 0.008 0.000 0.271 82 D C 0.260 176.550 176.300 -0.017 0.000 1.254 82 D CA -0.802 53.193 54.000 -0.009 0.000 0.810 82 D CB 0.775 41.571 40.800 -0.006 0.000 1.351 82 D HN -0.098 nan 8.370 nan 0.000 0.427 83 Q N -0.628 119.154 119.800 -0.029 0.000 2.181 83 Q HA -0.251 4.094 4.340 0.008 0.000 0.205 83 Q C 1.691 177.679 176.000 -0.019 0.000 0.980 83 Q CA 1.738 57.517 55.803 -0.039 0.000 0.862 83 Q CB 0.016 28.731 28.738 -0.038 0.000 0.905 83 Q HN 0.616 nan 8.270 nan 0.000 0.429 84 Q N 0.999 120.794 119.800 -0.009 0.000 2.046 84 Q HA -0.208 4.137 4.340 0.008 0.000 0.200 84 Q C 1.681 177.685 176.000 0.007 0.000 0.975 84 Q CA 1.326 57.128 55.803 -0.002 0.000 0.836 84 Q CB 0.132 28.869 28.738 -0.002 0.000 0.896 84 Q HN 0.413 nan 8.270 nan 0.000 0.428 85 E N -0.033 120.173 120.200 0.011 0.000 2.077 85 E HA -0.183 4.171 4.350 0.008 0.000 0.193 85 E C 1.949 178.580 176.600 0.052 0.000 0.989 85 E CA 0.789 57.201 56.400 0.021 0.000 0.800 85 E CB -0.134 29.577 29.700 0.018 0.000 0.746 85 E HN 0.475 nan 8.360 nan 0.000 0.452 86 A N 1.622 124.482 122.820 0.066 0.000 1.892 86 A HA -0.237 4.088 4.320 0.008 0.000 0.218 86 A C 2.406 180.086 177.584 0.160 0.000 1.188 86 A CA 2.013 54.135 52.037 0.141 0.000 0.631 86 A CB -0.766 18.185 19.000 -0.082 0.000 0.822 86 A HN 0.321 nan 8.150 nan 0.000 0.447 87 A N -0.344 122.517 122.820 0.068 0.000 1.902 87 A HA -0.051 4.273 4.320 0.008 0.000 0.217 87 A C 2.176 179.795 177.584 0.060 0.000 1.181 87 A CA 1.551 53.627 52.037 0.064 0.000 0.623 87 A CB -0.619 18.397 19.000 0.027 0.000 0.818 87 A HN 0.500 nan 8.150 nan 0.000 0.443 88 L N -0.514 120.729 121.223 0.034 0.000 2.093 88 L HA -0.149 4.196 4.340 0.008 0.000 0.208 88 L C 2.502 179.368 176.870 -0.007 0.000 1.085 88 L CA 0.971 55.816 54.840 0.008 0.000 0.755 88 L CB -0.733 41.323 42.059 -0.005 0.000 0.904 88 L HN 0.237 nan 8.230 nan 0.000 0.435 89 V N -0.160 119.745 119.914 -0.015 0.000 2.287 89 V HA -0.311 3.813 4.120 0.008 0.000 0.248 89 V C 2.215 178.240 176.094 -0.116 0.000 1.053 89 V CA 1.973 64.183 62.300 -0.151 0.000 1.027 89 V CB -0.514 31.169 31.823 -0.233 0.000 0.646 89 V HN 0.430 nan 8.190 nan 0.000 0.447 90 D N -0.606 119.845 120.400 0.086 0.000 2.104 90 D HA -0.219 4.425 4.640 0.008 0.000 0.194 90 D C 2.097 178.451 176.300 0.090 0.000 0.994 90 D CA 1.744 55.843 54.000 0.165 0.000 0.830 90 D CB -0.272 40.668 40.800 0.233 0.000 0.959 90 D HN 0.383 nan 8.370 nan 0.000 0.452 91 M N 0.424 120.058 119.600 0.056 0.000 2.108 91 M HA -0.185 4.300 4.480 0.008 0.000 0.261 91 M C 1.942 178.261 176.300 0.031 0.000 1.066 91 M CA 1.253 56.572 55.300 0.032 0.000 1.107 91 M CB 0.128 32.732 32.600 0.007 0.000 1.356 91 M HN -0.125 nan 8.290 nan 0.000 0.406 92 V N 0.410 120.338 119.914 0.024 0.000 2.307 92 V HA -0.283 3.841 4.120 0.008 0.000 0.245 92 V C 2.085 178.253 176.094 0.124 0.000 1.045 92 V CA 2.228 64.578 62.300 0.083 0.000 1.024 92 V CB -1.278 30.572 31.823 0.045 0.000 0.651 92 V HN 0.622 nan 8.190 nan 0.000 0.449 93 N N 0.189 118.917 118.700 0.046 0.000 2.104 93 N HA -0.232 4.513 4.740 0.008 0.000 0.190 93 N C 1.469 177.051 175.510 0.121 0.000 1.024 93 N CA 1.664 54.766 53.050 0.087 0.000 0.853 93 N CB -0.036 38.550 38.487 0.164 0.000 1.008 93 N HN 0.458 nan 8.380 nan 0.000 0.424 94 D N -0.302 120.164 120.400 0.111 0.000 2.178 94 D HA -0.069 4.575 4.640 0.008 0.000 0.201 94 D C 1.780 178.145 176.300 0.109 0.000 0.980 94 D CA 0.853 54.911 54.000 0.098 0.000 0.842 94 D CB -0.653 40.192 40.800 0.075 0.000 0.948 94 D HN 0.416 nan 8.370 nan 0.000 0.472 95 G N 0.568 109.450 108.800 0.136 0.000 2.404 95 G HA2 -0.179 3.786 3.960 0.008 0.000 0.215 95 G HA3 -0.179 3.786 3.960 0.008 0.000 0.215 95 G C 1.855 176.942 174.900 0.312 0.000 1.174 95 G CA 0.640 45.849 45.100 0.181 0.000 0.780 95 G HN 0.217 nan 8.290 nan 0.000 0.537 96 V N 1.007 121.108 119.914 0.311 0.000 2.252 96 V HA -0.208 3.917 4.120 0.008 0.000 0.249 96 V C 2.719 178.884 176.094 0.118 0.000 1.056 96 V CA 2.412 64.788 62.300 0.127 0.000 1.022 96 V CB -0.453 31.371 31.823 0.001 0.000 0.641 96 V HN 0.430 nan 8.190 nan 0.000 0.445 97 E N 0.530 120.799 120.200 0.116 0.000 2.118 97 E HA -0.247 4.108 4.350 0.008 0.000 0.195 97 E C 1.735 178.409 176.600 0.122 0.000 0.992 97 E CA 1.849 58.314 56.400 0.108 0.000 0.804 97 E CB -0.481 29.274 29.700 0.092 0.000 0.741 97 E HN 0.662 nan 8.360 nan 0.000 0.458 98 D N -0.995 119.479 120.400 0.124 0.000 2.097 98 D HA -0.137 4.508 4.640 0.008 0.000 0.195 98 D C 1.688 178.077 176.300 0.149 0.000 0.989 98 D CA 0.963 55.034 54.000 0.119 0.000 0.827 98 D CB -0.171 40.686 40.800 0.095 0.000 0.966 98 D HN 0.181 nan 8.370 nan 0.000 0.456 99 L N 0.661 121.985 121.223 0.169 0.000 2.093 99 L HA -0.009 4.336 4.340 0.008 0.000 0.208 99 L C 2.068 179.109 176.870 0.284 0.000 1.085 99 L CA 1.543 56.504 54.840 0.202 0.000 0.755 99 L CB -0.457 41.698 42.059 0.161 0.000 0.904 99 L HN -0.102 nan 8.230 nan 0.000 0.435 100 R N -1.623 119.016 120.500 0.232 0.000 2.120 100 R HA -0.185 4.159 4.340 0.008 0.000 0.234 100 R C 2.389 178.865 176.300 0.292 0.000 1.123 100 R CA 1.658 57.912 56.100 0.257 0.000 0.975 100 R CB -0.614 29.787 30.300 0.168 0.000 0.866 100 R HN 0.491 nan 8.270 nan 0.000 0.446 101 C N 0.708 120.145 119.300 0.228 0.000 2.440 101 C HA -0.019 4.446 4.460 0.008 0.000 0.278 101 C C 2.256 177.384 174.990 0.230 0.000 1.295 101 C CA 0.892 60.030 59.018 0.201 0.000 1.738 101 C CB -0.461 27.368 27.740 0.148 0.000 1.987 101 C HN 0.494 nan 8.230 nan 0.000 0.492 102 K N -0.816 119.752 120.400 0.281 0.000 2.057 102 K HA -0.159 4.166 4.320 0.008 0.000 0.206 102 K C 1.930 178.751 176.600 0.368 0.000 1.050 102 K CA 1.591 58.080 56.287 0.336 0.000 0.935 102 K CB -0.464 32.276 32.500 0.399 0.000 0.715 102 K HN 0.608 nan 8.250 nan 0.000 0.439 103 Y N 2.019 122.489 120.300 0.282 0.000 2.097 103 Y HA -0.243 4.310 4.550 0.005 0.000 0.282 103 Y C 1.927 177.839 175.900 0.021 0.000 1.152 103 Y CA 1.488 59.629 58.100 0.069 0.000 1.136 103 Y CB -0.267 38.262 38.460 0.114 0.000 0.975 103 Y HN -0.071 nan 8.280 nan 0.000 0.498 104 I N -0.742 119.963 120.570 0.225 0.000 2.264 104 I HA -0.354 3.821 4.170 0.008 0.000 0.248 104 I C 2.789 179.002 176.117 0.160 0.000 1.111 104 I CA 1.748 63.173 61.300 0.209 0.000 1.382 104 I CB -0.582 37.598 38.000 0.299 0.000 1.060 104 I HN 0.285 nan 8.210 nan 0.000 0.418 105 S N 0.762 116.535 115.700 0.122 0.000 2.368 105 S HA -0.169 4.306 4.470 0.008 0.000 0.224 105 S C 1.952 176.564 174.600 0.020 0.000 1.029 105 S CA 1.219 59.478 58.200 0.098 0.000 0.988 105 S CB -0.281 62.986 63.200 0.111 0.000 0.838 105 S HN 0.341 nan 8.310 nan 0.000 0.462 106 L N 2.218 123.389 121.223 -0.086 0.000 1.955 106 L HA -0.047 4.297 4.340 0.008 0.000 0.213 106 L C 2.070 178.847 176.870 -0.154 0.000 1.072 106 L CA 1.871 56.596 54.840 -0.192 0.000 0.755 106 L CB -0.937 40.812 42.059 -0.517 0.000 0.888 106 L HN 0.267 nan 8.230 nan 0.000 0.432 107 I N -0.450 119.924 120.570 -0.328 0.000 2.074 107 I HA -0.379 3.796 4.170 0.008 0.000 0.238 107 I C 2.639 178.503 176.117 -0.423 0.000 1.037 107 I CA 2.115 63.147 61.300 -0.446 0.000 1.301 107 I CB -1.668 35.821 38.000 -0.852 0.000 1.016 107 I HN 0.348 nan 8.210 nan 0.000 0.400 108 Y N 0.348 120.577 120.300 -0.118 0.000 2.519 108 Y HA -0.044 4.511 4.550 0.008 0.000 0.287 108 Y C 2.323 178.195 175.900 -0.047 0.000 1.128 108 Y CA 0.815 58.864 58.100 -0.084 0.000 1.282 108 Y CB -0.525 37.890 38.460 -0.075 0.000 1.027 108 Y HN 0.183 nan 8.280 nan 0.000 0.551 109 T N -0.685 113.919 114.554 0.082 0.000 3.166 109 T HA -0.001 4.354 4.350 0.008 0.000 0.182 109 T C 0.810 175.535 174.700 0.040 0.000 0.810 109 T CA 0.022 62.159 62.100 0.060 0.000 1.441 109 T CB -0.402 68.502 68.868 0.061 0.000 2.201 109 T HN 0.269 nan 8.240 nan 0.000 0.414 110 N N 1.241 119.958 118.700 0.029 0.000 3.052 110 N HA 0.057 4.801 4.740 0.008 0.000 0.302 110 N C 0.451 175.958 175.510 -0.005 0.000 1.332 110 N CA -0.138 52.923 53.050 0.018 0.000 1.129 110 N CB 0.049 38.545 38.487 0.014 0.000 1.436 110 N HN 0.406 nan 8.380 nan 0.000 0.536 111 Y N 1.729 121.965 120.300 -0.105 0.000 2.133 111 Y HA -0.190 4.372 4.550 0.021 0.000 0.287 111 Y C 1.921 177.767 175.900 -0.091 0.000 1.134 111 Y CA 1.799 59.814 58.100 -0.143 0.000 1.133 111 Y CB 0.150 38.497 38.460 -0.189 0.000 0.987 111 Y HN 0.138 nan 8.280 nan 0.000 0.502 112 E N 0.172 120.442 120.200 0.117 0.000 2.097 112 E HA -0.219 4.136 4.350 0.008 0.000 0.196 112 E C 2.151 178.727 176.600 -0.040 0.000 1.000 112 E CA 1.791 58.223 56.400 0.053 0.000 0.804 112 E CB -0.492 29.250 29.700 0.071 0.000 0.740 112 E HN 0.574 nan 8.360 nan 0.000 0.454 113 A N -0.463 122.336 122.820 -0.036 0.000 1.942 113 A HA 0.232 4.557 4.320 0.008 0.000 0.209 113 A C 2.345 179.899 177.584 -0.050 0.000 1.214 113 A CA 0.890 52.907 52.037 -0.033 0.000 0.686 113 A CB -0.670 18.325 19.000 -0.008 0.000 0.871 113 A HN 0.314 nan 8.150 nan 0.000 0.460 114 G N 0.067 108.831 108.800 -0.060 0.000 2.471 114 G HA2 -0.213 3.751 3.960 0.008 0.000 0.219 114 G HA3 -0.213 3.751 3.960 0.008 0.000 0.219 114 G C 1.509 176.372 174.900 -0.061 0.000 1.125 114 G CA 1.156 46.234 45.100 -0.036 0.000 0.775 114 G HN 0.560 nan 8.290 nan 0.000 0.548 115 K N 0.675 120.941 120.400 -0.223 0.000 2.074 115 K HA -0.174 4.150 4.320 0.008 0.000 0.209 115 K C 1.897 178.462 176.600 -0.059 0.000 1.048 115 K CA 1.833 57.956 56.287 -0.272 0.000 0.926 115 K CB -0.162 32.011 32.500 -0.545 0.000 0.713 115 K HN 0.262 nan 8.250 nan 0.000 0.444 116 D N 0.975 121.347 120.400 -0.047 0.000 2.087 116 D HA -0.170 4.475 4.640 0.008 0.000 0.192 116 D C 1.588 177.912 176.300 0.040 0.000 0.993 116 D CA 1.520 55.521 54.000 0.000 0.000 0.828 116 D CB -0.435 40.361 40.800 -0.007 0.000 0.968 116 D HN 0.328 nan 8.370 nan 0.000 0.448 117 D N -0.112 120.314 120.400 0.045 0.000 2.144 117 D HA -0.161 4.483 4.640 0.008 0.000 0.199 117 D C 1.921 178.268 176.300 0.080 0.000 0.984 117 D CA 0.581 54.613 54.000 0.052 0.000 0.834 117 D CB -0.659 40.169 40.800 0.046 0.000 0.955 117 D HN 0.305 nan 8.370 nan 0.000 0.465 118 Y N 1.412 121.710 120.300 -0.003 0.000 2.128 118 Y HA -0.246 4.307 4.550 0.005 0.000 0.284 118 Y C 2.233 178.166 175.900 0.055 0.000 1.154 118 Y CA 1.307 59.424 58.100 0.028 0.000 1.149 118 Y CB -0.206 38.261 38.460 0.012 0.000 0.976 118 Y HN -0.179 nan 8.280 nan 0.000 0.505 119 V N 0.586 120.630 119.914 0.216 0.000 2.626 119 V HA -0.269 3.855 4.120 0.008 0.000 0.252 119 V C 2.097 178.228 176.094 0.062 0.000 1.067 119 V CA 1.995 64.386 62.300 0.152 0.000 1.081 119 V CB -0.551 31.360 31.823 0.146 0.000 0.686 119 V HN 0.353 nan 8.190 nan 0.000 0.468 120 K N 0.728 121.152 120.400 0.040 0.000 2.057 120 K HA -0.088 4.237 4.320 0.008 0.000 0.207 120 K C 2.223 178.821 176.600 -0.003 0.000 1.049 120 K CA 1.561 57.861 56.287 0.020 0.000 0.931 120 K CB -0.336 32.173 32.500 0.016 0.000 0.714 120 K HN 0.475 nan 8.250 nan 0.000 0.440 121 A N 1.364 124.158 122.820 -0.043 0.000 2.072 121 A HA -0.001 4.324 4.320 0.008 0.000 0.216 121 A C 1.999 179.519 177.584 -0.107 0.000 1.156 121 A CA 0.387 52.376 52.037 -0.079 0.000 0.701 121 A CB -0.407 18.525 19.000 -0.112 0.000 0.816 121 A HN 0.187 nan 8.150 nan 0.000 0.458 122 L N -0.129 121.015 121.223 -0.132 0.000 2.034 122 L HA -0.197 4.147 4.340 0.008 0.000 0.217 122 L C -0.544 176.316 176.870 -0.017 0.000 1.077 122 L CA 2.189 56.961 54.840 -0.113 0.000 0.769 122 L CB -1.092 40.961 42.059 -0.010 0.000 0.890 122 L HN 0.254 nan 8.230 nan 0.000 0.435 123 P HA -0.150 nan 4.420 nan 0.000 0.215 123 P C 1.421 178.823 177.300 0.169 0.000 1.153 123 P CA 1.757 65.007 63.100 0.250 0.000 0.853 123 P CB -0.237 31.590 31.700 0.211 0.000 0.788 124 G N -0.524 108.311 108.800 0.059 0.000 2.432 124 G HA2 -0.232 3.732 3.960 0.008 0.000 0.219 124 G HA3 -0.232 3.732 3.960 0.008 0.000 0.219 124 G C 1.536 176.416 174.900 -0.033 0.000 1.135 124 G CA 0.521 45.631 45.100 0.017 0.000 0.767 124 G HN 0.229 nan 8.290 nan 0.000 0.550 125 Q N -0.044 119.720 119.800 -0.060 0.000 2.123 125 Q HA 0.141 4.486 4.340 0.008 0.000 0.199 125 Q C 2.686 178.650 176.000 -0.061 0.000 0.966 125 Q CA 0.610 56.369 55.803 -0.074 0.000 0.845 125 Q CB -0.241 28.434 28.738 -0.104 0.000 0.907 125 Q HN 0.498 nan 8.270 nan 0.000 0.439 126 L N 0.383 121.524 121.223 -0.138 0.000 2.270 126 L HA -0.013 4.332 4.340 0.008 0.000 0.210 126 L C 2.469 179.105 176.870 -0.390 0.000 1.104 126 L CA 0.438 55.122 54.840 -0.260 0.000 0.804 126 L CB -0.299 41.390 42.059 -0.618 0.000 0.937 126 L HN 0.145 nan 8.230 nan 0.000 0.450 127 K N 0.919 121.170 120.400 -0.249 0.000 2.074 127 K HA -0.197 4.128 4.320 0.008 0.000 0.209 127 K C -0.509 176.021 176.600 -0.116 0.000 1.048 127 K CA 1.653 57.916 56.287 -0.040 0.000 0.926 127 K CB -0.700 31.885 32.500 0.143 0.000 0.713 127 K HN 0.165 nan 8.250 nan 0.000 0.444 128 P HA -0.145 nan 4.420 nan 0.000 0.216 128 P C 0.766 177.830 177.300 -0.394 0.000 1.150 128 P CA 1.307 64.200 63.100 -0.344 0.000 0.837 128 P CB -0.026 31.360 31.700 -0.524 0.000 0.786 129 F N -0.191 119.643 119.950 -0.193 0.000 2.146 129 F HA -0.128 4.401 4.527 0.004 0.000 0.298 129 F C 2.485 178.153 175.800 -0.220 0.000 1.096 129 F CA 1.308 59.175 58.000 -0.222 0.000 1.275 129 F CB -1.242 37.597 39.000 -0.268 0.000 1.008 129 F HN -0.058 nan 8.300 nan 0.000 0.480 130 E N 0.343 120.512 120.200 -0.050 0.000 2.058 130 E HA -0.173 4.182 4.350 0.008 0.000 0.194 130 E C 2.037 178.630 176.600 -0.012 0.000 0.997 130 E CA 2.287 58.679 56.400 -0.014 0.000 0.801 130 E CB -0.546 29.231 29.700 0.129 0.000 0.746 130 E HN 0.281 nan 8.360 nan 0.000 0.450 131 T N 1.060 115.596 114.554 -0.030 0.000 2.622 131 T HA -0.163 4.191 4.350 0.008 0.000 0.266 131 T C 1.895 176.561 174.700 -0.057 0.000 1.047 131 T CA 1.381 63.458 62.100 -0.039 0.000 1.159 131 T CB -0.540 68.291 68.868 -0.060 0.000 0.863 131 T HN 0.137 nan 8.240 nan 0.000 0.422 132 L N 0.242 121.413 121.223 -0.086 0.000 2.089 132 L HA -0.147 4.198 4.340 0.008 0.000 0.213 132 L C 2.446 179.276 176.870 -0.067 0.000 1.079 132 L CA 0.975 55.767 54.840 -0.080 0.000 0.758 132 L CB -0.367 41.636 42.059 -0.092 0.000 0.891 132 L HN 0.218 nan 8.230 nan 0.000 0.433 133 L N -0.430 120.744 121.223 -0.082 0.000 2.027 133 L HA -0.196 4.148 4.340 0.008 0.000 0.206 133 L C 2.919 179.756 176.870 -0.056 0.000 1.074 133 L CA 2.282 57.062 54.840 -0.099 0.000 0.745 133 L CB -0.997 40.972 42.059 -0.150 0.000 0.898 133 L HN 0.436 nan 8.230 nan 0.000 0.433 134 S N -1.271 114.406 115.700 -0.038 0.000 2.400 134 S HA -0.268 4.207 4.470 0.008 0.000 0.232 134 S C 1.714 176.301 174.600 -0.022 0.000 1.025 134 S CA 1.216 59.403 58.200 -0.021 0.000 0.993 134 S CB -0.672 62.522 63.200 -0.010 0.000 0.808 134 S HN 0.641 nan 8.310 nan 0.000 0.478 135 Q N 1.230 121.013 119.800 -0.028 0.000 2.488 135 Q HA 0.160 4.504 4.340 0.008 0.000 0.211 135 Q C 0.470 176.459 176.000 -0.019 0.000 0.967 135 Q CA 0.321 56.110 55.803 -0.024 0.000 0.926 135 Q CB -0.209 28.511 28.738 -0.029 0.000 0.992 135 Q HN 0.689 nan 8.270 nan 0.000 0.506 136 N N 0.905 119.594 118.700 -0.019 0.000 2.626 136 N HA 0.042 4.786 4.740 0.008 0.000 0.242 136 N C -0.892 174.614 175.510 -0.006 0.000 1.005 136 N CA -0.039 53.006 53.050 -0.008 0.000 0.905 136 N CB 0.419 38.905 38.487 -0.003 0.000 1.128 136 N HN 0.049 nan 8.380 nan 0.000 0.512 137 Q N 1.941 121.740 119.800 -0.003 0.000 2.434 137 Q HA -0.202 4.143 4.340 0.008 0.000 0.299 137 Q C 0.579 176.573 176.000 -0.011 0.000 1.286 137 Q CA 0.705 56.506 55.803 -0.004 0.000 0.872 137 Q CB -1.522 27.217 28.738 0.002 0.000 1.193 137 Q HN 1.017 nan 8.270 nan 0.000 0.466 138 G N -0.926 107.866 108.800 -0.012 0.000 2.356 138 G HA2 -0.150 3.814 3.960 0.008 0.000 0.296 138 G HA3 -0.150 3.814 3.960 0.008 0.000 0.296 138 G C 0.758 175.648 174.900 -0.018 0.000 1.022 138 G CA 0.740 45.832 45.100 -0.013 0.000 0.961 138 G HN 1.534 nan 8.290 nan 0.000 0.510 139 G N -0.946 107.838 108.800 -0.026 0.000 2.321 139 G HA2 -0.311 3.654 3.960 0.008 0.000 0.287 139 G HA3 -0.311 3.654 3.960 0.008 0.000 0.287 139 G C 1.095 175.977 174.900 -0.030 0.000 1.018 139 G CA 1.165 46.244 45.100 -0.034 0.000 0.855 139 G HN 0.778 nan 8.290 nan 0.000 0.507 140 K N -0.427 119.950 120.400 -0.039 0.000 2.393 140 K HA 0.127 4.451 4.320 0.008 0.000 0.193 140 K C 1.956 178.483 176.600 -0.122 0.000 1.026 140 K CA 1.428 57.679 56.287 -0.059 0.000 1.064 140 K CB 0.177 32.653 32.500 -0.041 0.000 0.833 140 K HN 0.724 nan 8.250 nan 0.000 0.521 141 T N -2.354 112.115 114.554 -0.142 0.000 1.812 141 T HA 0.410 4.765 4.350 0.008 0.000 0.173 141 T C 0.336 174.734 174.700 -0.503 0.000 0.710 141 T CA -0.453 61.446 62.100 -0.335 0.000 1.065 141 T CB 0.030 68.854 68.868 -0.073 0.000 3.214 141 T HN -0.125 nan 8.240 nan 0.000 0.403 142 F N -0.434 119.556 119.950 0.066 0.000 2.572 142 F HA 0.642 5.173 4.527 0.007 0.000 0.342 142 F C 1.336 177.169 175.800 0.055 0.000 1.064 142 F CA -1.392 56.685 58.000 0.128 0.000 1.008 142 F CB 0.673 39.688 39.000 0.025 0.000 1.303 142 F HN 0.211 nan 8.300 nan 0.000 0.492 143 I N 0.642 121.352 120.570 0.233 0.000 2.530 143 I HA -0.044 4.130 4.170 0.008 0.000 0.257 143 I C -0.061 176.064 176.117 0.013 0.000 1.179 143 I CA 1.319 62.611 61.300 -0.014 0.000 1.440 143 I CB -0.143 37.822 38.000 -0.060 0.000 1.087 143 I HN 0.123 nan 8.210 nan 0.000 0.440 144 V N 0.388 120.336 119.914 0.056 0.000 2.697 144 V HA 0.683 4.807 4.120 0.008 0.000 0.300 144 V C 0.114 176.232 176.094 0.041 0.000 1.115 144 V CA -0.369 61.942 62.300 0.018 0.000 0.912 144 V CB 0.708 32.510 31.823 -0.034 0.000 1.024 144 V HN 0.537 nan 8.190 nan 0.000 0.431 145 G N 4.324 113.152 108.800 0.048 0.000 2.741 145 G HA2 -0.132 3.833 3.960 0.008 0.000 0.222 145 G HA3 -0.132 3.833 3.960 0.008 0.000 0.222 145 G C -0.005 174.969 174.900 0.124 0.000 1.364 145 G CA 0.221 45.353 45.100 0.054 0.000 0.866 145 G HN 1.085 nan 8.290 nan 0.000 0.555 146 D N -0.031 120.435 120.400 0.110 0.000 2.424 146 D HA 0.143 4.787 4.640 0.008 0.000 0.220 146 D C 0.763 177.181 176.300 0.197 0.000 1.150 146 D CA 0.740 54.852 54.000 0.187 0.000 0.831 146 D CB 0.178 41.044 40.800 0.110 0.000 0.981 146 D HN 0.943 nan 8.370 nan 0.000 0.500 147 Q N -0.049 119.745 119.800 -0.011 0.000 2.421 147 Q HA 0.377 4.721 4.340 0.008 0.000 0.280 147 Q C -0.983 174.438 176.000 -0.965 0.000 1.085 147 Q CA -1.004 54.583 55.803 -0.361 0.000 0.807 147 Q CB 2.093 30.717 28.738 -0.190 0.000 1.405 147 Q HN 0.111 nan 8.270 nan 0.000 0.419 148 I N 2.110 121.797 120.570 -1.471 0.000 2.779 148 I HA 0.189 4.364 4.170 0.008 0.000 0.285 148 I C -0.252 175.525 176.117 -0.566 0.000 1.134 148 I CA 0.448 60.952 61.300 -1.328 0.000 1.398 148 I CB 0.860 38.265 38.000 -0.991 0.000 1.404 148 I HN 0.919 nan 8.210 nan 0.000 0.587 149 S N 4.659 120.097 115.700 -0.437 0.000 2.651 149 S HA 0.328 4.803 4.470 0.008 0.000 0.279 149 S C 0.487 174.944 174.600 -0.238 0.000 1.148 149 S CA -0.646 57.378 58.200 -0.292 0.000 0.837 149 S CB 1.072 64.051 63.200 -0.369 0.000 1.138 149 S HN 0.661 nan 8.310 nan 0.000 0.478 150 F N 0.302 120.174 119.950 -0.130 0.000 2.250 150 F HA 0.185 4.716 4.527 0.007 0.000 0.301 150 F C 2.100 177.861 175.800 -0.065 0.000 1.077 150 F CA 0.850 58.822 58.000 -0.047 0.000 1.348 150 F CB -1.039 37.849 39.000 -0.187 0.000 1.040 150 F HN 0.658 nan 8.300 nan 0.000 0.509 151 A N 0.596 123.045 122.820 -0.618 0.000 2.015 151 A HA -0.124 4.201 4.320 0.008 0.000 0.219 151 A C 2.010 179.502 177.584 -0.154 0.000 1.163 151 A CA 1.563 53.379 52.037 -0.368 0.000 0.646 151 A CB -0.839 17.875 19.000 -0.477 0.000 0.806 151 A HN 0.489 nan 8.150 nan 0.000 0.448 152 D N -0.900 119.383 120.400 -0.195 0.000 2.084 152 D HA -0.154 4.491 4.640 0.008 0.000 0.196 152 D C 1.648 177.848 176.300 -0.167 0.000 0.985 152 D CA 1.491 55.412 54.000 -0.132 0.000 0.826 152 D CB -0.350 40.301 40.800 -0.248 0.000 0.978 152 D HN 0.563 nan 8.370 nan 0.000 0.456 153 Y N 1.527 121.806 120.300 -0.035 0.000 2.165 153 Y HA -0.155 4.400 4.550 0.007 0.000 0.286 153 Y C 2.197 178.077 175.900 -0.032 0.000 1.155 153 Y CA 0.916 58.986 58.100 -0.050 0.000 1.164 153 Y CB -0.831 37.582 38.460 -0.079 0.000 0.978 153 Y HN 0.056 nan 8.280 nan 0.000 0.513 154 N N -0.182 118.591 118.700 0.121 0.000 2.216 154 N HA -0.165 4.579 4.740 0.008 0.000 0.183 154 N C 1.868 177.379 175.510 0.000 0.000 1.017 154 N CA 0.654 53.743 53.050 0.065 0.000 0.861 154 N CB -0.142 38.393 38.487 0.080 0.000 0.986 154 N HN 0.220 nan 8.380 nan 0.000 0.428 155 L N 1.235 122.437 121.223 -0.035 0.000 2.027 155 L HA -0.057 4.288 4.340 0.008 0.000 0.206 155 L C 2.122 178.966 176.870 -0.045 0.000 1.074 155 L CA 1.185 55.954 54.840 -0.118 0.000 0.745 155 L CB -0.928 41.057 42.059 -0.123 0.000 0.898 155 L HN 0.211 nan 8.230 nan 0.000 0.433 156 L N -0.067 121.170 121.223 0.024 0.000 2.042 156 L HA -0.256 4.089 4.340 0.008 0.000 0.210 156 L C 2.155 179.040 176.870 0.026 0.000 1.076 156 L CA 2.372 57.218 54.840 0.010 0.000 0.749 156 L CB -0.979 41.050 42.059 -0.049 0.000 0.893 156 L HN 0.539 nan 8.230 nan 0.000 0.432 157 D N -1.069 119.358 120.400 0.044 0.000 2.097 157 D HA -0.249 4.395 4.640 0.008 0.000 0.195 157 D C 2.172 178.485 176.300 0.023 0.000 0.989 157 D CA 1.541 55.580 54.000 0.065 0.000 0.827 157 D CB -0.205 40.643 40.800 0.080 0.000 0.966 157 D HN 0.310 nan 8.370 nan 0.000 0.456 158 L N 0.086 121.302 121.223 -0.012 0.000 2.042 158 L HA -0.107 4.238 4.340 0.008 0.000 0.210 158 L C 2.193 179.103 176.870 0.066 0.000 1.076 158 L CA 1.448 56.283 54.840 -0.007 0.000 0.749 158 L CB -0.347 41.662 42.059 -0.083 0.000 0.893 158 L HN 0.208 nan 8.230 nan 0.000 0.432 159 L N -1.596 119.623 121.223 -0.008 0.000 2.056 159 L HA -0.215 4.129 4.340 0.008 0.000 0.207 159 L C 2.463 179.380 176.870 0.078 0.000 1.078 159 L CA 1.143 55.992 54.840 0.016 0.000 0.749 159 L CB -0.583 41.472 42.059 -0.005 0.000 0.901 159 L HN 0.290 nan 8.230 nan 0.000 0.433 160 L N 0.297 121.558 121.223 0.064 0.000 2.017 160 L HA -0.217 4.128 4.340 0.008 0.000 0.208 160 L C 2.591 179.500 176.870 0.066 0.000 1.073 160 L CA 1.505 56.391 54.840 0.078 0.000 0.745 160 L CB -0.575 41.543 42.059 0.098 0.000 0.894 160 L HN 0.342 nan 8.230 nan 0.000 0.432 161 I N -3.200 117.375 120.570 0.008 0.000 2.614 161 I HA -0.244 3.931 4.170 0.008 0.000 0.258 161 I C 2.132 178.167 176.117 -0.137 0.000 1.189 161 I CA 1.463 62.705 61.300 -0.096 0.000 1.462 161 I CB -0.539 37.281 38.000 -0.300 0.000 1.092 161 I HN 0.222 nan 8.210 nan 0.000 0.442 162 H N 1.029 120.073 119.070 -0.043 0.000 2.403 162 H HA 0.064 4.622 4.556 0.004 0.000 0.298 162 H C 2.008 177.392 175.328 0.093 0.000 1.059 162 H CA 1.103 57.183 56.048 0.054 0.000 1.363 162 H CB 0.138 29.931 29.762 0.050 0.000 1.410 162 H HN 0.253 nan 8.280 nan 0.000 0.528 163 E N 0.386 120.689 120.200 0.172 0.000 2.401 163 E HA -0.087 4.268 4.350 0.008 0.000 0.199 163 E C 1.761 178.426 176.600 0.109 0.000 1.023 163 E CA 0.359 56.838 56.400 0.133 0.000 0.859 163 E CB 0.208 29.971 29.700 0.105 0.000 0.780 163 E HN 0.311 nan 8.360 nan 0.000 0.523 164 V N 0.255 120.229 119.914 0.099 0.000 2.825 164 V HA -0.114 4.011 4.120 0.008 0.000 0.246 164 V C 2.150 178.305 176.094 0.102 0.000 1.068 164 V CA 0.548 62.901 62.300 0.087 0.000 1.088 164 V CB -0.123 31.744 31.823 0.073 0.000 0.733 164 V HN 0.150 nan 8.190 nan 0.000 0.468 165 L N 0.923 122.220 121.223 0.123 0.000 2.023 165 L HA 0.269 4.614 4.340 0.008 0.000 0.205 165 L C 1.295 178.247 176.870 0.136 0.000 1.073 165 L CA 2.096 57.021 54.840 0.142 0.000 0.745 165 L CB -0.290 41.866 42.059 0.162 0.000 0.900 165 L HN 0.212 nan 8.230 nan 0.000 0.435 166 A N -0.116 122.802 122.820 0.164 0.000 2.709 166 A HA 0.616 4.940 4.320 0.008 0.000 0.332 166 A C -2.551 175.114 177.584 0.135 0.000 1.241 166 A CA -1.320 50.807 52.037 0.150 0.000 0.782 166 A CB -0.216 18.898 19.000 0.190 0.000 1.109 166 A HN 0.108 nan 8.150 nan 0.000 0.472 167 P HA 0.298 nan 4.420 nan 0.000 0.265 167 P C 1.212 178.564 177.300 0.088 0.000 1.193 167 P CA 1.971 65.126 63.100 0.091 0.000 0.765 167 P CB 0.911 32.654 31.700 0.072 0.000 0.823 168 G N 2.194 111.048 108.800 0.089 0.000 2.199 168 G HA2 -0.372 3.592 3.960 0.008 0.000 0.254 168 G HA3 -0.372 3.592 3.960 0.008 0.000 0.254 168 G C 1.240 176.202 174.900 0.104 0.000 0.982 168 G CA 0.214 45.364 45.100 0.082 0.000 0.632 168 G HN 0.688 nan 8.290 nan 0.000 0.529 169 C N -0.603 118.777 119.300 0.133 0.000 2.410 169 C HA 0.279 4.743 4.460 0.008 0.000 0.281 169 C C 2.364 177.500 174.990 0.244 0.000 1.318 169 C CA 1.282 60.405 59.018 0.175 0.000 1.776 169 C CB -1.109 26.743 27.740 0.187 0.000 1.942 169 C HN 0.333 nan 8.230 nan 0.000 0.508 170 L N 1.250 122.598 121.223 0.207 0.000 2.599 170 L HA 0.127 4.471 4.340 0.008 0.000 0.230 170 L C 1.904 178.905 176.870 0.219 0.000 1.141 170 L CA 1.250 56.247 54.840 0.261 0.000 0.877 170 L CB -0.782 41.375 42.059 0.163 0.000 1.009 170 L HN 0.293 nan 8.230 nan 0.000 0.447 171 D N -0.110 120.366 120.400 0.127 0.000 2.178 171 D HA -0.062 4.583 4.640 0.008 0.000 0.202 171 D C 2.071 178.354 176.300 -0.029 0.000 0.974 171 D CA 1.211 55.241 54.000 0.050 0.000 0.841 171 D CB 0.247 41.064 40.800 0.028 0.000 0.953 171 D HN 0.317 nan 8.370 nan 0.000 0.478 172 A N -0.252 122.491 122.820 -0.129 0.000 2.235 172 A HA 0.018 4.342 4.320 0.008 0.000 0.208 172 A C 0.161 177.315 177.584 -0.716 0.000 1.172 172 A CA 0.218 51.982 52.037 -0.455 0.000 0.786 172 A CB -0.337 18.266 19.000 -0.663 0.000 0.804 172 A HN 0.062 nan 8.150 nan 0.000 0.479 173 F N -0.232 119.723 119.950 0.008 0.000 2.552 173 F HA 0.326 4.854 4.527 0.001 0.000 0.369 173 F C -1.653 174.151 175.800 0.007 0.000 1.112 173 F CA -2.268 55.735 58.000 0.005 0.000 1.129 173 F CB 1.517 40.521 39.000 0.007 0.000 1.360 173 F HN -0.027 nan 8.300 nan 0.000 0.473 174 P HA -0.201 nan 4.420 nan 0.000 0.215 174 P C 1.701 179.051 177.300 0.084 0.000 1.153 174 P CA 1.238 64.382 63.100 0.073 0.000 0.853 174 P CB 0.646 32.365 31.700 0.033 0.000 0.788 175 L N -0.812 120.464 121.223 0.088 0.000 2.017 175 L HA -0.101 4.243 4.340 0.008 0.000 0.208 175 L C 2.869 179.780 176.870 0.067 0.000 1.073 175 L CA 1.480 56.354 54.840 0.057 0.000 0.745 175 L CB -1.965 40.110 42.059 0.026 0.000 0.894 175 L HN -0.077 nan 8.230 nan 0.000 0.432 176 L N -1.327 119.944 121.223 0.079 0.000 1.989 176 L HA -0.244 4.100 4.340 0.008 0.000 0.211 176 L C 2.539 179.498 176.870 0.149 0.000 1.071 176 L CA 1.384 56.266 54.840 0.069 0.000 0.749 176 L CB -0.686 41.385 42.059 0.018 0.000 0.890 176 L HN 0.220 nan 8.230 nan 0.000 0.431 177 S N -0.142 115.637 115.700 0.132 0.000 2.383 177 S HA -0.214 4.260 4.470 0.008 0.000 0.229 177 S C 2.116 176.768 174.600 0.086 0.000 1.030 177 S CA 1.322 59.586 58.200 0.107 0.000 1.002 177 S CB -0.316 62.942 63.200 0.095 0.000 0.829 177 S HN 0.519 nan 8.310 nan 0.000 0.467 178 A N 0.243 123.114 122.820 0.085 0.000 1.930 178 A HA -0.064 4.261 4.320 0.008 0.000 0.217 178 A C 1.920 179.544 177.584 0.066 0.000 1.175 178 A CA 1.350 53.420 52.037 0.056 0.000 0.627 178 A CB -0.858 18.168 19.000 0.042 0.000 0.815 178 A HN 0.581 nan 8.150 nan 0.000 0.443 179 Y N 0.771 121.041 120.300 -0.050 0.000 2.114 179 Y HA -0.203 4.352 4.550 0.008 0.000 0.284 179 Y C 2.323 178.183 175.900 -0.067 0.000 1.143 179 Y CA 2.104 60.156 58.100 -0.080 0.000 1.135 179 Y CB -0.468 37.949 38.460 -0.073 0.000 0.980 179 Y HN 0.054 nan 8.280 nan 0.000 0.499 180 V N 0.291 120.227 119.914 0.036 0.000 2.332 180 V HA -0.304 3.820 4.120 0.008 0.000 0.248 180 V C 2.573 178.615 176.094 -0.088 0.000 1.055 180 V CA 2.002 64.262 62.300 -0.066 0.000 1.038 180 V CB -1.586 30.255 31.823 0.030 0.000 0.651 180 V HN 0.660 nan 8.190 nan 0.000 0.450 181 G N -0.934 107.840 108.800 -0.042 0.000 2.402 181 G HA2 -0.236 3.729 3.960 0.008 0.000 0.216 181 G HA3 -0.236 3.729 3.960 0.008 0.000 0.216 181 G C 1.734 176.590 174.900 -0.074 0.000 1.162 181 G CA 0.718 45.794 45.100 -0.041 0.000 0.777 181 G HN 0.389 nan 8.290 nan 0.000 0.539 182 R N -0.275 120.162 120.500 -0.106 0.000 2.070 182 R HA 0.050 4.395 4.340 0.008 0.000 0.232 182 R C 2.653 178.856 176.300 -0.162 0.000 1.138 182 R CA 1.221 57.239 56.100 -0.136 0.000 0.936 182 R CB -0.388 29.806 30.300 -0.177 0.000 0.839 182 R HN 0.347 nan 8.270 nan 0.000 0.429 183 L N -0.170 120.902 121.223 -0.252 0.000 2.046 183 L HA -0.142 4.202 4.340 0.008 0.000 0.208 183 L C 2.387 179.191 176.870 -0.111 0.000 1.077 183 L CA 1.214 55.924 54.840 -0.217 0.000 0.747 183 L CB -0.428 41.404 42.059 -0.378 0.000 0.896 183 L HN 0.208 nan 8.230 nan 0.000 0.432 184 S N 0.058 115.695 115.700 -0.105 0.000 2.440 184 S HA -0.135 4.339 4.470 0.008 0.000 0.238 184 S C 1.901 176.483 174.600 -0.031 0.000 1.010 184 S CA 1.150 59.318 58.200 -0.054 0.000 0.972 184 S CB -0.189 62.984 63.200 -0.045 0.000 0.774 184 S HN 0.503 nan 8.310 nan 0.000 0.501 185 A N 0.934 123.733 122.820 -0.036 0.000 2.218 185 A HA 0.189 4.513 4.320 0.008 0.000 0.209 185 A C 0.842 178.425 177.584 -0.003 0.000 1.168 185 A CA -0.194 51.832 52.037 -0.018 0.000 0.804 185 A CB -0.042 18.944 19.000 -0.023 0.000 0.834 185 A HN 0.323 nan 8.150 nan 0.000 0.482 186 R N 0.693 121.194 120.500 0.002 0.000 2.480 186 R HA 0.105 4.450 4.340 0.008 0.000 0.303 186 R C -1.739 174.584 176.300 0.038 0.000 0.985 186 R CA -1.158 54.959 56.100 0.029 0.000 1.051 186 R CB 0.040 30.372 30.300 0.053 0.000 0.935 186 R HN 0.162 nan 8.270 nan 0.000 0.410 187 P HA -0.338 nan 4.420 nan 0.000 0.211 187 P C 0.435 177.767 177.300 0.053 0.000 1.038 187 P CA 1.759 64.883 63.100 0.040 0.000 0.988 187 P CB 0.150 31.874 31.700 0.039 0.000 0.758 188 K N -1.083 119.354 120.400 0.062 0.000 2.209 188 K HA -0.103 4.222 4.320 0.008 0.000 0.204 188 K C 2.237 178.899 176.600 0.103 0.000 1.048 188 K CA 0.952 57.286 56.287 0.078 0.000 0.940 188 K CB -0.668 31.872 32.500 0.068 0.000 0.729 188 K HN 0.179 nan 8.250 nan 0.000 0.451 189 L N 1.312 122.587 121.223 0.088 0.000 2.044 189 L HA -0.148 4.197 4.340 0.008 0.000 0.205 189 L C 2.604 179.530 176.870 0.092 0.000 1.075 189 L CA 1.230 56.130 54.840 0.100 0.000 0.747 189 L CB -0.166 41.946 42.059 0.088 0.000 0.903 189 L HN 0.142 nan 8.230 nan 0.000 0.435 190 K N -0.087 120.345 120.400 0.052 0.000 2.032 190 K HA -0.240 4.084 4.320 0.008 0.000 0.209 190 K C 1.974 178.590 176.600 0.028 0.000 1.048 190 K CA 1.574 57.875 56.287 0.023 0.000 0.927 190 K CB -0.124 32.386 32.500 0.017 0.000 0.712 190 K HN 0.388 nan 8.250 nan 0.000 0.441 191 A N 0.897 123.752 122.820 0.058 0.000 1.865 191 A HA -0.206 4.118 4.320 0.008 0.000 0.217 191 A C 2.034 179.660 177.584 0.071 0.000 1.191 191 A CA 1.657 53.730 52.037 0.061 0.000 0.623 191 A CB -0.958 18.090 19.000 0.080 0.000 0.826 191 A HN 0.538 nan 8.150 nan 0.000 0.444 192 F N 0.537 120.483 119.950 -0.007 0.000 2.126 192 F HA -0.131 4.400 4.527 0.007 0.000 0.299 192 F C 1.810 177.557 175.800 -0.088 0.000 1.096 192 F CA 1.698 59.698 58.000 0.000 0.000 1.255 192 F CB -0.227 38.787 39.000 0.023 0.000 0.997 192 F HN 0.131 nan 8.300 nan 0.000 0.479 193 L N -0.289 120.811 121.223 -0.205 0.000 2.362 193 L HA -0.112 4.232 4.340 0.008 0.000 0.219 193 L C 2.291 179.025 176.870 -0.228 0.000 1.134 193 L CA 0.885 55.435 54.840 -0.483 0.000 0.807 193 L CB -0.766 41.112 42.059 -0.301 0.000 0.927 193 L HN 0.300 nan 8.230 nan 0.000 0.447 194 A N -1.006 121.739 122.820 -0.125 0.000 2.303 194 A HA 0.105 4.430 4.320 0.008 0.000 0.217 194 A C 1.217 178.773 177.584 -0.046 0.000 1.205 194 A CA 0.176 52.186 52.037 -0.046 0.000 0.875 194 A CB -0.017 18.971 19.000 -0.021 0.000 0.910 194 A HN 0.351 nan 8.150 nan 0.000 0.501 195 S N -0.017 115.618 115.700 -0.108 0.000 2.585 195 S HA 0.319 4.794 4.470 0.008 0.000 0.273 195 S C -1.739 172.823 174.600 -0.063 0.000 1.339 195 S CA -0.748 57.397 58.200 -0.091 0.000 1.028 195 S CB 0.943 64.063 63.200 -0.133 0.000 0.906 195 S HN 0.049 nan 8.310 nan 0.000 0.528 196 P HA -0.091 nan 4.420 nan 0.000 0.218 196 P C 1.349 178.633 177.300 -0.027 0.000 1.149 196 P CA 1.074 64.161 63.100 -0.022 0.000 0.817 196 P CB 0.025 31.716 31.700 -0.015 0.000 0.785 197 E N -1.842 118.337 120.200 -0.034 0.000 2.171 197 E HA -0.250 4.105 4.350 0.008 0.000 0.197 197 E C 1.605 178.197 176.600 -0.013 0.000 0.997 197 E CA 1.114 57.512 56.400 -0.005 0.000 0.810 197 E CB -0.259 29.454 29.700 0.021 0.000 0.738 197 E HN 0.280 nan 8.360 nan 0.000 0.467 198 Y N -0.633 119.509 120.300 -0.263 0.000 2.333 198 Y HA -0.013 4.541 4.550 0.007 0.000 0.287 198 Y C 2.055 177.887 175.900 -0.114 0.000 1.149 198 Y CA 0.809 58.751 58.100 -0.263 0.000 1.193 198 Y CB -0.193 37.893 38.460 -0.623 0.000 1.175 198 Y HN -0.162 nan 8.280 nan 0.000 0.518 199 V N 1.739 121.675 119.914 0.037 0.000 2.380 199 V HA -0.350 3.774 4.120 0.008 0.000 0.251 199 V C 1.413 177.467 176.094 -0.066 0.000 1.063 199 V CA 2.272 64.576 62.300 0.006 0.000 1.055 199 V CB -0.727 31.126 31.823 0.049 0.000 0.657 199 V HN 0.502 nan 8.190 nan 0.000 0.455 200 N N -0.284 118.382 118.700 -0.056 0.000 2.461 200 N HA 0.093 4.838 4.740 0.008 0.000 0.188 200 N C 0.169 175.648 175.510 -0.052 0.000 1.134 200 N CA 0.179 53.202 53.050 -0.044 0.000 0.878 200 N CB 0.109 38.582 38.487 -0.023 0.000 0.972 200 N HN 0.304 nan 8.380 nan 0.000 0.456 201 L N 2.821 123.990 121.223 -0.089 0.000 2.312 201 L HA 0.354 4.699 4.340 0.008 0.000 0.281 201 L C -1.909 174.911 176.870 -0.084 0.000 1.070 201 L CA -2.058 52.742 54.840 -0.066 0.000 0.805 201 L CB 0.901 42.924 42.059 -0.060 0.000 1.174 201 L HN -0.037 nan 8.230 nan 0.000 0.434 202 P HA 0.152 nan 4.420 nan 0.000 0.274 202 P C 1.042 178.323 177.300 -0.032 0.000 1.231 202 P CA -0.189 62.885 63.100 -0.044 0.000 0.790 202 P CB 1.158 32.838 31.700 -0.033 0.000 0.951 203 I N 0.883 121.435 120.570 -0.030 0.000 2.202 203 I HA -0.203 3.972 4.170 0.008 0.000 0.242 203 I C 0.819 176.975 176.117 0.065 0.000 1.091 203 I CA 1.658 62.966 61.300 0.013 0.000 1.368 203 I CB -0.343 37.678 38.000 0.034 0.000 1.058 203 I HN 0.440 nan 8.210 nan 0.000 0.410 204 N N -0.766 117.942 118.700 0.014 0.000 2.381 204 N HA 0.332 5.077 4.740 0.008 0.000 0.294 204 N C 0.671 176.183 175.510 0.004 0.000 1.216 204 N CA 0.025 53.087 53.050 0.019 0.000 0.803 204 N CB 1.531 39.915 38.487 -0.171 0.000 1.372 204 N HN -0.040 nan 8.380 nan 0.000 0.500 205 G N 0.343 109.206 108.800 0.104 0.000 2.404 205 G HA2 -0.251 3.714 3.960 0.008 0.000 0.215 205 G HA3 -0.251 3.714 3.960 0.008 0.000 0.215 205 G C 1.066 175.971 174.900 0.007 0.000 1.174 205 G CA 0.674 45.798 45.100 0.040 0.000 0.780 205 G HN 0.743 nan 8.290 nan 0.000 0.537 206 N N 1.122 119.839 118.700 0.027 0.000 2.609 206 N HA 0.105 4.850 4.740 0.008 0.000 0.190 206 N C 1.556 176.966 175.510 -0.166 0.000 1.157 206 N CA 1.158 54.158 53.050 -0.082 0.000 0.918 206 N CB -0.627 37.769 38.487 -0.150 0.000 0.978 206 N HN 0.634 nan 8.380 nan 0.000 0.448 207 G N -0.578 108.126 108.800 -0.159 0.000 2.155 207 G HA2 -0.331 3.634 3.960 0.008 0.000 0.257 207 G HA3 -0.331 3.634 3.960 0.008 0.000 0.257 207 G C -0.232 174.528 174.900 -0.233 0.000 0.983 207 G CA 0.582 45.587 45.100 -0.159 0.000 0.676 207 G HN 0.552 nan 8.290 nan 0.000 0.528 208 K N 0.146 120.333 120.400 -0.354 0.000 2.156 208 K HA 0.692 5.017 4.320 0.008 0.000 0.250 208 K C 0.459 176.820 176.600 -0.398 0.000 0.955 208 K CA -0.366 55.616 56.287 -0.509 0.000 0.855 208 K CB 1.276 33.254 32.500 -0.871 0.000 1.101 208 K HN 0.632 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.618 119.800 -0.304 0.000 2.315 209 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 209 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 209 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481