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_B 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 0.000 177.078 177.300 -0.370 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 -0.239 0.000 0.726 3 Y N 0.101 120.370 120.300 -0.053 0.000 2.429 3 Y HA 0.704 5.255 4.550 0.002 0.000 0.342 3 Y C 0.582 176.381 175.900 -0.168 0.000 1.004 3 Y CA -0.480 57.494 58.100 -0.209 0.000 1.075 3 Y CB 2.508 40.947 38.460 -0.034 0.000 1.214 3 Y HN -0.029 nan 8.280 nan 0.000 0.455 4 T N 2.845 117.263 114.554 -0.226 0.000 2.921 4 T HA 0.500 4.851 4.350 0.002 0.000 0.297 4 T C -1.268 173.336 174.700 -0.160 0.000 1.013 4 T CA -0.725 61.319 62.100 -0.092 0.000 0.990 4 T CB 1.230 70.037 68.868 -0.102 0.000 1.023 4 T HN 0.521 nan 8.240 nan 0.000 0.447 5 V N 2.214 122.186 119.914 0.097 0.000 2.448 5 V HA 0.857 4.978 4.120 0.002 0.000 0.295 5 V C -0.920 175.248 176.094 0.122 0.000 1.025 5 V CA -0.597 61.788 62.300 0.143 0.000 0.859 5 V CB 1.466 33.426 31.823 0.229 0.000 0.988 5 V HN 0.643 nan 8.190 nan 0.000 0.431 6 V N 7.615 127.568 119.914 0.065 0.000 2.370 6 V HA 0.662 4.783 4.120 0.002 0.000 0.283 6 V C -0.549 175.607 176.094 0.105 0.000 1.023 6 V CA -0.259 62.068 62.300 0.046 0.000 0.857 6 V CB 0.860 32.670 31.823 -0.021 0.000 0.985 6 V HN 0.980 nan 8.190 nan 0.000 0.443 7 Y N 4.117 124.347 120.300 -0.117 0.000 2.725 7 Y HA 0.621 5.172 4.550 0.002 0.000 0.333 7 Y C -0.616 175.141 175.900 -0.237 0.000 1.242 7 Y CA -1.962 56.016 58.100 -0.202 0.000 1.059 7 Y CB 1.409 39.869 38.460 0.000 0.000 1.306 7 Y HN 0.482 nan 8.280 nan 0.000 0.454 8 F N 3.476 123.127 119.950 -0.498 0.000 2.426 8 F HA 0.315 4.842 4.527 0.001 0.000 0.309 8 F C -1.448 174.256 175.800 -0.160 0.000 1.246 8 F CA -1.421 56.367 58.000 -0.352 0.000 1.229 8 F CB -0.056 38.641 39.000 -0.506 0.000 1.255 8 F HN 0.219 nan 8.300 nan 0.000 0.558 9 P HA 0.105 nan 4.420 nan 0.000 0.226 9 P C -0.941 176.414 177.300 0.091 0.000 1.758 9 P CA 0.372 63.531 63.100 0.097 0.000 0.896 9 P CB -0.268 31.474 31.700 0.070 0.000 1.784 10 V N -3.157 116.832 119.914 0.124 0.000 3.078 10 V HA 0.466 4.587 4.120 0.002 0.000 0.311 10 V C 1.430 177.682 176.094 0.264 0.000 1.138 10 V CA -1.219 61.160 62.300 0.133 0.000 1.007 10 V CB 2.434 34.317 31.823 0.099 0.000 1.045 10 V HN -0.145 nan 8.190 nan 0.000 0.432 11 R N 2.030 122.636 120.500 0.176 0.000 2.073 11 R HA 0.149 4.491 4.340 0.002 0.000 0.234 11 R C 1.860 178.348 176.300 0.313 0.000 1.134 11 R CA 1.467 57.681 56.100 0.190 0.000 0.952 11 R CB -0.833 29.483 30.300 0.028 0.000 0.850 11 R HN 1.362 nan 8.270 nan 0.000 0.433 12 G N 1.431 110.417 108.800 0.311 0.000 2.685 12 G HA2 -0.420 3.541 3.960 0.002 0.000 0.357 12 G HA3 -0.420 3.541 3.960 0.002 0.000 0.357 12 G C 0.656 175.713 174.900 0.261 0.000 1.272 12 G CA 1.130 46.454 45.100 0.372 0.000 0.972 12 G HN 0.411 nan 8.290 nan 0.000 0.550 13 R N -0.678 119.959 120.500 0.229 0.000 2.320 13 R HA 0.267 4.608 4.340 0.002 0.000 0.211 13 R C 1.888 178.082 176.300 -0.177 0.000 0.931 13 R CA 0.569 56.679 56.100 0.017 0.000 1.071 13 R CB -0.225 30.091 30.300 0.027 0.000 1.025 13 R HN 0.398 nan 8.270 nan 0.000 0.495 14 C N -0.828 118.339 119.300 -0.221 0.000 2.865 14 C HA 0.276 4.738 4.460 0.002 0.000 0.280 14 C C 2.559 177.518 174.990 -0.052 0.000 1.255 14 C CA -0.033 58.845 59.018 -0.234 0.000 1.705 14 C CB 0.061 27.625 27.740 -0.295 0.000 2.080 14 C HN 0.551 nan 8.230 nan 0.000 0.591 15 A N 1.573 124.436 122.820 0.072 0.000 1.903 15 A HA -0.130 4.192 4.320 0.002 0.000 0.219 15 A C 2.352 179.995 177.584 0.097 0.000 1.191 15 A CA 2.441 54.593 52.037 0.192 0.000 0.638 15 A CB -0.947 18.195 19.000 0.237 0.000 0.823 15 A HN 0.576 nan 8.150 nan 0.000 0.451 16 A N 0.177 123.007 122.820 0.018 0.000 1.858 16 A HA -0.032 4.289 4.320 0.002 0.000 0.216 16 A C 2.164 179.637 177.584 -0.186 0.000 1.190 16 A CA 1.919 53.940 52.037 -0.026 0.000 0.617 16 A CB -0.905 18.094 19.000 -0.002 0.000 0.827 16 A HN 1.183 nan 8.150 nan 0.000 0.443 17 L N -1.848 119.214 121.223 -0.268 0.000 2.201 17 L HA 0.004 4.345 4.340 0.002 0.000 0.212 17 L C 2.150 178.654 176.870 -0.610 0.000 1.105 17 L CA 1.944 56.515 54.840 -0.448 0.000 0.775 17 L CB -0.620 41.149 42.059 -0.484 0.000 0.913 17 L HN 0.202 nan 8.230 nan 0.000 0.440 18 R N -0.253 119.946 120.500 -0.502 0.000 2.066 18 R HA 0.019 4.360 4.340 0.002 0.000 0.232 18 R C 2.304 178.056 176.300 -0.914 0.000 1.131 18 R CA 1.976 57.662 56.100 -0.690 0.000 0.955 18 R CB -0.485 29.746 30.300 -0.115 0.000 0.851 18 R HN 0.399 nan 8.270 nan 0.000 0.432 19 M N 0.520 119.745 119.600 -0.625 0.000 2.080 19 M HA -0.206 4.275 4.480 0.002 0.000 0.260 19 M C 2.378 178.182 176.300 -0.827 0.000 1.068 19 M CA 1.579 56.514 55.300 -0.609 0.000 1.109 19 M CB -0.352 32.139 32.600 -0.182 0.000 1.342 19 M HN 0.218 nan 8.290 nan 0.000 0.405 20 L N 0.550 121.170 121.223 -1.004 0.000 1.970 20 L HA -0.269 4.072 4.340 0.002 0.000 0.212 20 L C 2.299 178.662 176.870 -0.845 0.000 1.071 20 L CA 1.580 55.616 54.840 -1.341 0.000 0.751 20 L CB -0.291 41.227 42.059 -0.902 0.000 0.889 20 L HN 0.272 nan 8.230 nan 0.000 0.432 21 L N -0.475 120.279 121.223 -0.782 0.000 2.012 21 L HA -0.257 4.084 4.340 0.002 0.000 0.210 21 L C 2.837 179.484 176.870 -0.371 0.000 1.073 21 L CA 1.381 55.841 54.840 -0.633 0.000 0.748 21 L CB -0.882 40.555 42.059 -1.038 0.000 0.891 21 L HN 0.405 nan 8.230 nan 0.000 0.431 22 A N -0.136 122.401 122.820 -0.472 0.000 1.865 22 A HA -0.328 3.994 4.320 0.002 0.000 0.217 22 A C 1.991 179.504 177.584 -0.119 0.000 1.191 22 A CA 2.399 54.327 52.037 -0.181 0.000 0.623 22 A CB -0.808 17.874 19.000 -0.531 0.000 0.826 22 A HN 0.456 nan 8.150 nan 0.000 0.444 23 D N -1.204 119.061 120.400 -0.225 0.000 2.144 23 D HA -0.105 4.537 4.640 0.002 0.000 0.200 23 D C 1.765 178.040 176.300 -0.042 0.000 0.978 23 D CA 0.997 54.948 54.000 -0.082 0.000 0.833 23 D CB -0.030 40.764 40.800 -0.011 0.000 0.961 23 D HN 0.303 nan 8.370 nan 0.000 0.470 24 Q N -0.427 119.307 119.800 -0.110 0.000 2.415 24 Q HA 0.180 4.522 4.340 0.002 0.000 0.206 24 Q C 1.146 177.149 176.000 0.004 0.000 0.946 24 Q CA 0.677 56.452 55.803 -0.047 0.000 0.951 24 Q CB 0.292 28.975 28.738 -0.091 0.000 1.026 24 Q HN 0.378 nan 8.270 nan 0.000 0.510 25 G N 1.513 110.327 108.800 0.024 0.000 2.249 25 G HA2 -0.232 3.729 3.960 0.002 0.000 0.273 25 G HA3 -0.232 3.729 3.960 0.002 0.000 0.273 25 G C -0.067 174.898 174.900 0.109 0.000 1.036 25 G CA 0.134 45.276 45.100 0.069 0.000 0.824 25 G HN 0.186 nan 8.290 nan 0.000 0.504 26 Q N 0.002 119.890 119.800 0.146 0.000 2.226 26 Q HA 0.663 5.005 4.340 0.002 0.000 0.256 26 Q C 0.337 176.578 176.000 0.402 0.000 0.962 26 Q CA -0.046 55.906 55.803 0.248 0.000 0.887 26 Q CB 1.882 30.779 28.738 0.265 0.000 1.282 26 Q HN 0.643 nan 8.270 nan 0.000 0.449 27 S N 0.590 116.523 115.700 0.388 0.000 2.501 27 S HA 0.824 5.295 4.470 0.002 0.000 0.301 27 S C -0.775 174.135 174.600 0.516 0.000 1.096 27 S CA -0.885 57.522 58.200 0.345 0.000 1.063 27 S CB 0.981 64.250 63.200 0.115 0.000 1.042 27 S HN 0.658 nan 8.310 nan 0.000 0.494 28 W N 0.648 122.013 121.300 0.110 0.000 3.047 28 W HA 0.824 5.486 4.660 0.002 0.000 0.341 28 W C -1.345 175.207 176.519 0.055 0.000 1.225 28 W CA -1.142 56.270 57.345 0.111 0.000 1.150 28 W CB 1.010 30.552 29.460 0.138 0.000 1.470 28 W HN 0.650 nan 8.180 nan 0.000 0.578 29 K N 1.619 122.087 120.400 0.114 0.000 2.323 29 K HA 0.330 4.651 4.320 0.002 0.000 0.259 29 K C -0.467 176.187 176.600 0.090 0.000 0.947 29 K CA -0.206 56.068 56.287 -0.022 0.000 0.819 29 K CB 1.469 33.964 32.500 -0.009 0.000 1.109 29 K HN 0.449 nan 8.250 nan 0.000 0.429 30 E N 2.546 122.765 120.200 0.032 0.000 2.318 30 E HA 0.190 4.541 4.350 0.002 0.000 0.265 30 E C -0.849 175.795 176.600 0.074 0.000 1.069 30 E CA -0.344 56.137 56.400 0.134 0.000 0.893 30 E CB 1.537 31.315 29.700 0.130 0.000 1.076 30 E HN 0.631 nan 8.360 nan 0.000 0.414 31 E N 1.082 121.331 120.200 0.083 0.000 2.649 31 E HA 0.182 4.534 4.350 0.002 0.000 0.310 31 E C -1.269 175.350 176.600 0.033 0.000 1.036 31 E CA -0.226 56.197 56.400 0.039 0.000 0.772 31 E CB 1.116 30.828 29.700 0.019 0.000 1.513 31 E HN 0.142 nan 8.360 nan 0.000 0.384 32 V N 2.477 122.410 119.914 0.032 0.000 2.901 32 V HA 0.047 4.168 4.120 0.002 0.000 0.307 32 V C 0.288 176.367 176.094 -0.025 0.000 1.084 32 V CA -0.020 62.291 62.300 0.018 0.000 1.184 32 V CB 1.211 33.054 31.823 0.032 0.000 0.941 32 V HN 0.401 nan 8.190 nan 0.000 0.493 33 V N 4.266 124.133 119.914 -0.078 0.000 2.320 33 V HA 0.222 4.344 4.120 0.002 0.000 0.268 33 V C 0.482 176.585 176.094 0.015 0.000 1.021 33 V CA -0.447 61.786 62.300 -0.111 0.000 0.813 33 V CB 1.150 32.767 31.823 -0.342 0.000 1.054 33 V HN 1.113 nan 8.190 nan 0.000 0.444 34 T N 1.087 115.673 114.554 0.052 0.000 2.900 34 T HA 0.401 4.753 4.350 0.002 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 1.736 70.634 68.868 0.051 0.000 0.979 34 T HN 0.355 nan 8.240 nan 0.000 0.544 52 L N 3.307 124.745 121.223 0.358 0.000 2.435 52 L HA 0.273 4.614 4.340 0.002 0.000 0.258 52 L C -1.456 175.648 176.870 0.390 0.000 1.257 52 L CA -1.035 54.009 54.840 0.340 0.000 0.823 52 L CB -0.454 41.712 42.059 0.179 0.000 1.111 52 L HN 0.385 nan 8.230 nan 0.000 0.543 53 P HA 0.108 nan 4.420 nan 0.000 0.274 53 P C -1.423 175.872 177.300 -0.010 0.000 1.256 53 P CA -0.329 62.801 63.100 0.051 0.000 0.795 53 P CB 0.930 32.474 31.700 -0.261 0.000 1.038 54 K N 0.599 120.942 120.400 -0.096 0.000 2.378 54 K HA 0.522 4.843 4.320 0.002 0.000 0.252 54 K C -1.991 174.549 176.600 -0.099 0.000 0.931 54 K CA -0.684 55.397 56.287 -0.344 0.000 0.794 54 K CB 1.307 33.560 32.500 -0.412 0.000 1.181 54 K HN 0.330 nan 8.250 nan 0.000 0.425 55 F N 2.394 122.172 119.950 -0.286 0.000 2.540 55 F HA 0.356 4.884 4.527 0.002 0.000 0.317 55 F C -1.142 174.592 175.800 -0.111 0.000 1.104 55 F CA -0.423 57.486 58.000 -0.152 0.000 0.913 55 F CB 2.332 41.245 39.000 -0.144 0.000 1.170 55 F HN 0.546 nan 8.300 nan 0.000 0.450 56 Q N 4.054 123.571 119.800 -0.472 0.000 2.327 56 Q HA 0.300 4.642 4.340 0.002 0.000 0.270 56 Q C -1.984 173.807 176.000 -0.348 0.000 1.022 56 Q CA -0.468 55.168 55.803 -0.278 0.000 0.773 56 Q CB 1.336 29.954 28.738 -0.200 0.000 1.251 56 Q HN 0.534 nan 8.270 nan 0.000 0.457 57 D N 3.686 124.040 120.400 -0.076 0.000 2.446 57 D HA 0.535 5.176 4.640 0.002 0.000 0.251 57 D C 0.548 176.862 176.300 0.023 0.000 1.137 57 D CA 0.881 54.934 54.000 0.088 0.000 0.890 57 D CB 0.435 41.531 40.800 0.494 0.000 1.071 57 D HN 0.737 nan 8.370 nan 0.000 0.528 58 G N 4.618 113.384 108.800 -0.057 0.000 2.556 58 G HA2 -0.313 3.648 3.960 0.002 0.000 0.283 58 G HA3 -0.313 3.648 3.960 0.002 0.000 0.283 58 G C 0.628 175.508 174.900 -0.034 0.000 1.177 58 G CA 0.455 45.529 45.100 -0.045 0.000 0.978 58 G HN 0.592 nan 8.290 nan 0.000 0.554 59 D N 0.644 121.035 120.400 -0.015 0.000 2.339 59 D HA 0.169 4.810 4.640 0.002 0.000 0.217 59 D C 1.277 177.574 176.300 -0.004 0.000 1.050 59 D CA -0.049 53.944 54.000 -0.012 0.000 0.856 59 D CB -0.002 40.794 40.800 -0.005 0.000 0.922 59 D HN 0.516 nan 8.370 nan 0.000 0.518 60 L N 1.236 122.461 121.223 0.002 0.000 2.360 60 L HA 0.194 4.535 4.340 0.002 0.000 0.276 60 L C -0.586 176.280 176.870 -0.006 0.000 1.121 60 L CA 0.280 55.119 54.840 -0.002 0.000 0.845 60 L CB 0.742 42.795 42.059 -0.010 0.000 1.143 60 L HN -0.126 nan 8.230 nan 0.000 0.452 61 T N 5.672 120.228 114.554 0.004 0.000 2.809 61 T HA 0.454 4.805 4.350 0.002 0.000 0.296 61 T C -0.366 174.347 174.700 0.021 0.000 1.015 61 T CA -0.561 61.536 62.100 -0.005 0.000 0.954 61 T CB 1.123 70.003 68.868 0.021 0.000 0.950 61 T HN 0.164 nan 8.240 nan 0.000 0.450 62 L N 3.111 124.325 121.223 -0.016 0.000 2.334 62 L HA 0.670 5.011 4.340 0.002 0.000 0.270 62 L C -0.545 176.254 176.870 -0.118 0.000 1.018 62 L CA -1.020 53.826 54.840 0.011 0.000 0.811 62 L CB 0.936 42.987 42.059 -0.013 0.000 1.271 62 L HN 0.624 nan 8.230 nan 0.000 0.443 63 Y N -0.195 120.143 120.300 0.064 0.000 2.634 63 Y HA 0.530 5.083 4.550 0.005 0.000 0.340 63 Y C -0.555 175.343 175.900 -0.003 0.000 1.058 63 Y CA -0.719 57.426 58.100 0.075 0.000 1.081 63 Y CB 1.409 39.973 38.460 0.174 0.000 1.295 63 Y HN 0.500 nan 8.280 nan 0.000 0.487 64 Q N -0.257 119.642 119.800 0.166 0.000 2.913 64 Q HA -0.135 4.206 4.340 0.002 0.000 0.133 64 Q C 0.784 176.757 176.000 -0.045 0.000 1.532 64 Q CA 0.630 56.455 55.803 0.035 0.000 0.409 64 Q CB -1.082 27.635 28.738 -0.036 0.000 0.617 64 Q HN 0.978 nan 8.270 nan 0.000 0.320 65 S N 1.763 117.427 115.700 -0.060 0.000 2.365 65 S HA -0.263 4.208 4.470 0.002 0.000 0.225 65 S C 1.178 175.682 174.600 -0.161 0.000 1.039 65 S CA 1.916 60.037 58.200 -0.131 0.000 1.033 65 S CB -0.188 62.948 63.200 -0.107 0.000 0.887 65 S HN 0.668 nan 8.310 nan 0.000 0.447 66 N N 1.282 119.914 118.700 -0.113 0.000 2.244 66 N HA -0.026 4.716 4.740 0.002 0.000 0.183 66 N C 1.685 177.072 175.510 -0.205 0.000 1.016 66 N CA 1.549 54.517 53.050 -0.138 0.000 0.866 66 N CB -0.525 37.925 38.487 -0.060 0.000 0.980 66 N HN 0.446 nan 8.380 nan 0.000 0.430 67 T N 1.060 115.520 114.554 -0.156 0.000 2.746 67 T HA -0.062 4.289 4.350 0.002 0.000 0.267 67 T C 1.908 176.484 174.700 -0.206 0.000 1.039 67 T CA 0.884 62.896 62.100 -0.147 0.000 1.142 67 T CB -0.268 68.544 68.868 -0.093 0.000 0.866 67 T HN 0.194 nan 8.240 nan 0.000 0.444 68 I N 0.696 121.106 120.570 -0.268 0.000 2.179 68 I HA -0.130 4.042 4.170 0.002 0.000 0.242 68 I C 2.362 178.188 176.117 -0.486 0.000 1.088 68 I CA 1.156 62.200 61.300 -0.427 0.000 1.357 68 I CB -0.507 37.149 38.000 -0.573 0.000 1.051 68 I HN 0.171 nan 8.210 nan 0.000 0.409 69 L N 0.342 121.279 121.223 -0.477 0.000 2.012 69 L HA -0.239 4.103 4.340 0.002 0.000 0.210 69 L C 2.897 179.229 176.870 -0.896 0.000 1.073 69 L CA 1.602 56.092 54.840 -0.583 0.000 0.748 69 L CB -0.562 41.218 42.059 -0.465 0.000 0.891 69 L HN 0.220 nan 8.230 nan 0.000 0.431 70 R N -1.329 118.648 120.500 -0.873 0.000 2.075 70 R HA -0.205 4.137 4.340 0.002 0.000 0.232 70 R C 2.292 178.391 176.300 -0.334 0.000 1.126 70 R CA 1.488 57.093 56.100 -0.825 0.000 0.963 70 R CB -0.641 29.438 30.300 -0.368 0.000 0.858 70 R HN 0.387 nan 8.270 nan 0.000 0.435 71 H N 1.061 119.943 119.070 -0.312 0.000 2.290 71 H HA -0.111 4.446 4.556 0.003 0.000 0.298 71 H C 1.748 176.971 175.328 -0.175 0.000 1.087 71 H CA 1.544 57.484 56.048 -0.180 0.000 1.291 71 H CB -0.112 29.544 29.762 -0.176 0.000 1.369 71 H HN -0.026 nan 8.280 nan 0.000 0.492 72 L N 0.223 121.181 121.223 -0.442 0.000 2.131 72 L HA -0.012 4.330 4.340 0.002 0.000 0.210 72 L C 2.744 179.448 176.870 -0.276 0.000 1.092 72 L CA 1.744 56.317 54.840 -0.445 0.000 0.759 72 L CB -1.616 40.146 42.059 -0.494 0.000 0.903 72 L HN 0.576 nan 8.230 nan 0.000 0.435 73 G N -1.104 107.540 108.800 -0.260 0.000 2.421 73 G HA2 -0.250 3.712 3.960 0.002 0.000 0.216 73 G HA3 -0.250 3.712 3.960 0.002 0.000 0.216 73 G C 1.934 176.896 174.900 0.104 0.000 1.171 73 G CA 0.444 45.514 45.100 -0.050 0.000 0.775 73 G HN 0.258 nan 8.290 nan 0.000 0.543 74 R N -0.064 120.509 120.500 0.122 0.000 2.070 74 R HA -0.076 4.266 4.340 0.002 0.000 0.233 74 R C 3.121 179.433 176.300 0.020 0.000 1.137 74 R CA 1.977 58.161 56.100 0.139 0.000 0.945 74 R CB -0.607 29.758 30.300 0.108 0.000 0.845 74 R HN 0.536 nan 8.270 nan 0.000 0.430 75 T N -1.297 113.200 114.554 -0.094 0.000 2.951 75 T HA -0.044 4.308 4.350 0.002 0.000 0.268 75 T C 1.472 176.147 174.700 -0.041 0.000 1.073 75 T CA 0.726 62.772 62.100 -0.089 0.000 1.134 75 T CB 0.059 68.810 68.868 -0.196 0.000 0.884 75 T HN -0.002 nan 8.240 nan 0.000 0.479 76 L N 1.174 122.366 121.223 -0.053 0.000 2.628 76 L HA 0.505 4.846 4.340 0.002 0.000 0.229 76 L C 1.706 178.578 176.870 0.004 0.000 1.137 76 L CA 0.284 55.111 54.840 -0.022 0.000 0.909 76 L CB -0.590 41.437 42.059 -0.053 0.000 1.137 76 L HN 0.610 nan 8.230 nan 0.000 0.470 77 G N 0.634 109.450 108.800 0.027 0.000 2.272 77 G HA2 -0.273 3.689 3.960 0.002 0.000 0.280 77 G HA3 -0.273 3.689 3.960 0.002 0.000 0.280 77 G C 0.355 175.287 174.900 0.053 0.000 1.067 77 G CA 0.376 45.505 45.100 0.048 0.000 0.902 77 G HN 0.334 nan 8.290 nan 0.000 0.500 78 L N -0.771 120.503 121.223 0.085 0.000 3.030 78 L HA 0.410 4.751 4.340 0.002 0.000 0.252 78 L C 0.310 177.260 176.870 0.133 0.000 1.316 78 L CA -0.643 54.236 54.840 0.064 0.000 0.975 78 L CB 0.303 42.411 42.059 0.082 0.000 1.357 78 L HN 0.192 nan 8.230 nan 0.000 0.534 79 Y N 0.992 121.327 120.300 0.058 0.000 2.712 79 Y HA 0.510 5.061 4.550 0.002 0.000 0.250 79 Y C 0.843 176.743 175.900 0.000 0.000 1.101 79 Y CA -0.560 57.591 58.100 0.086 0.000 1.118 79 Y CB 0.776 39.327 38.460 0.153 0.000 1.203 79 Y HN 0.362 nan 8.280 nan 0.000 0.587 80 G N 1.439 110.317 108.800 0.131 0.000 2.781 80 G HA2 -0.263 3.698 3.960 0.002 0.000 0.683 80 G HA3 -0.263 3.698 3.960 0.002 0.000 0.683 80 G C 0.594 175.521 174.900 0.044 0.000 1.390 80 G CA -0.158 44.980 45.100 0.064 0.000 0.850 80 G HN 0.435 nan 8.290 nan 0.000 0.557 81 K N -0.421 119.990 120.400 0.017 0.000 2.379 81 K HA 0.310 4.631 4.320 0.002 0.000 0.194 81 K C 0.391 176.993 176.600 0.004 0.000 1.031 81 K CA 1.315 57.608 56.287 0.009 0.000 1.037 81 K CB 0.283 32.786 32.500 0.004 0.000 0.824 81 K HN 0.873 nan 8.250 nan 0.000 0.516 82 D N -0.985 119.416 120.400 0.002 0.000 2.639 82 D HA 0.007 4.649 4.640 0.002 0.000 0.271 82 D C 0.257 176.546 176.300 -0.018 0.000 1.254 82 D CA -0.800 53.195 54.000 -0.009 0.000 0.810 82 D CB 0.775 41.572 40.800 -0.006 0.000 1.351 82 D HN -0.097 nan 8.370 nan 0.000 0.427 83 Q N -0.608 119.174 119.800 -0.030 0.000 2.197 83 Q HA -0.253 4.088 4.340 0.002 0.000 0.207 83 Q C 1.695 177.683 176.000 -0.020 0.000 0.984 83 Q CA 1.760 57.539 55.803 -0.040 0.000 0.869 83 Q CB 0.012 28.727 28.738 -0.039 0.000 0.906 83 Q HN 0.620 nan 8.270 nan 0.000 0.426 84 Q N 1.005 120.799 119.800 -0.010 0.000 2.050 84 Q HA -0.211 4.131 4.340 0.002 0.000 0.202 84 Q C 1.685 177.689 176.000 0.007 0.000 0.980 84 Q CA 1.344 57.145 55.803 -0.002 0.000 0.840 84 Q CB 0.127 28.864 28.738 -0.003 0.000 0.898 84 Q HN 0.415 nan 8.270 nan 0.000 0.424 85 E N -0.054 120.152 120.200 0.011 0.000 2.072 85 E HA -0.182 4.169 4.350 0.002 0.000 0.191 85 E C 1.946 178.576 176.600 0.051 0.000 0.985 85 E CA 0.784 57.197 56.400 0.020 0.000 0.801 85 E CB -0.131 29.580 29.700 0.018 0.000 0.750 85 E HN 0.475 nan 8.360 nan 0.000 0.452 86 A N 1.617 124.475 122.820 0.064 0.000 1.892 86 A HA -0.232 4.089 4.320 0.002 0.000 0.218 86 A C 2.406 180.085 177.584 0.158 0.000 1.188 86 A CA 1.997 54.117 52.037 0.138 0.000 0.631 86 A CB -0.760 18.189 19.000 -0.086 0.000 0.822 86 A HN 0.320 nan 8.150 nan 0.000 0.447 87 A N -0.336 122.524 122.820 0.067 0.000 1.902 87 A HA -0.052 4.270 4.320 0.002 0.000 0.217 87 A C 2.175 179.795 177.584 0.059 0.000 1.181 87 A CA 1.552 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 0.499 nan 8.150 nan 0.000 0.443 88 L N -0.527 120.716 121.223 0.034 0.000 2.093 88 L HA -0.148 4.194 4.340 0.002 0.000 0.208 88 L C 2.502 179.368 176.870 -0.007 0.000 1.085 88 L CA 0.965 55.810 54.840 0.008 0.000 0.755 88 L CB -0.736 41.319 42.059 -0.005 0.000 0.904 88 L HN 0.235 nan 8.230 nan 0.000 0.435 89 V N -0.138 119.767 119.914 -0.014 0.000 2.287 89 V HA -0.314 3.808 4.120 0.002 0.000 0.248 89 V C 2.217 178.242 176.094 -0.115 0.000 1.053 89 V CA 1.984 64.195 62.300 -0.149 0.000 1.027 89 V CB -0.513 31.175 31.823 -0.224 0.000 0.646 89 V HN 0.432 nan 8.190 nan 0.000 0.447 90 D N -0.622 119.829 120.400 0.086 0.000 2.104 90 D HA -0.217 4.424 4.640 0.002 0.000 0.194 90 D C 2.095 178.449 176.300 0.089 0.000 0.994 90 D CA 1.734 55.833 54.000 0.165 0.000 0.830 90 D CB -0.271 40.669 40.800 0.233 0.000 0.959 90 D HN 0.384 nan 8.370 nan 0.000 0.452 91 M N 0.422 120.055 119.600 0.055 0.000 2.108 91 M HA -0.181 4.301 4.480 0.002 0.000 0.261 91 M C 1.927 178.245 176.300 0.030 0.000 1.066 91 M CA 1.233 56.551 55.300 0.031 0.000 1.107 91 M CB 0.139 32.743 32.600 0.007 0.000 1.356 91 M HN -0.127 nan 8.290 nan 0.000 0.406 92 V N 0.404 120.332 119.914 0.023 0.000 2.323 92 V HA -0.280 3.842 4.120 0.002 0.000 0.244 92 V C 2.080 178.248 176.094 0.123 0.000 1.041 92 V CA 2.208 64.557 62.300 0.081 0.000 1.025 92 V CB -1.269 30.580 31.823 0.044 0.000 0.656 92 V HN 0.620 nan 8.190 nan 0.000 0.451 93 N N 0.193 118.920 118.700 0.045 0.000 2.104 93 N HA -0.232 4.509 4.740 0.002 0.000 0.190 93 N C 1.470 177.052 175.510 0.121 0.000 1.024 93 N CA 1.664 54.765 53.050 0.085 0.000 0.853 93 N CB -0.032 38.551 38.487 0.160 0.000 1.008 93 N HN 0.457 nan 8.380 nan 0.000 0.424 94 D N -0.301 120.165 120.400 0.110 0.000 2.178 94 D HA -0.070 4.572 4.640 0.002 0.000 0.202 94 D C 1.786 178.151 176.300 0.109 0.000 0.974 94 D CA 0.866 54.924 54.000 0.097 0.000 0.841 94 D CB -0.661 40.183 40.800 0.074 0.000 0.953 94 D HN 0.414 nan 8.370 nan 0.000 0.478 95 G N 0.575 109.455 108.800 0.135 0.000 2.404 95 G HA2 -0.180 3.782 3.960 0.002 0.000 0.215 95 G HA3 -0.180 3.782 3.960 0.002 0.000 0.215 95 G C 1.856 176.943 174.900 0.312 0.000 1.174 95 G CA 0.641 45.848 45.100 0.178 0.000 0.780 95 G HN 0.217 nan 8.290 nan 0.000 0.537 96 V N 0.990 121.092 119.914 0.314 0.000 2.255 96 V HA -0.205 3.917 4.120 0.002 0.000 0.247 96 V C 2.718 178.883 176.094 0.118 0.000 1.051 96 V CA 2.404 64.781 62.300 0.129 0.000 1.018 96 V CB -0.445 31.379 31.823 0.003 0.000 0.641 96 V HN 0.429 nan 8.190 nan 0.000 0.445 97 E N 0.544 120.814 120.200 0.116 0.000 2.118 97 E HA -0.248 4.104 4.350 0.002 0.000 0.195 97 E C 1.737 178.411 176.600 0.122 0.000 0.992 97 E CA 1.860 58.325 56.400 0.108 0.000 0.804 97 E CB -0.483 29.272 29.700 0.092 0.000 0.741 97 E HN 0.661 nan 8.360 nan 0.000 0.458 98 D N -0.991 119.483 120.400 0.124 0.000 2.097 98 D HA -0.139 4.502 4.640 0.002 0.000 0.195 98 D C 1.689 178.078 176.300 0.149 0.000 0.989 98 D CA 0.981 55.052 54.000 0.118 0.000 0.827 98 D CB -0.174 40.683 40.800 0.095 0.000 0.966 98 D HN 0.182 nan 8.370 nan 0.000 0.456 99 L N 0.645 121.969 121.223 0.168 0.000 2.093 99 L HA -0.005 4.337 4.340 0.002 0.000 0.208 99 L C 2.064 179.104 176.870 0.283 0.000 1.085 99 L CA 1.532 56.492 54.840 0.201 0.000 0.755 99 L CB -0.452 41.702 42.059 0.159 0.000 0.904 99 L HN -0.102 nan 8.230 nan 0.000 0.435 100 R N -1.628 119.010 120.500 0.231 0.000 2.120 100 R HA -0.184 4.157 4.340 0.002 0.000 0.234 100 R C 2.385 178.860 176.300 0.292 0.000 1.123 100 R CA 1.647 57.902 56.100 0.257 0.000 0.975 100 R CB -0.609 29.792 30.300 0.168 0.000 0.866 100 R HN 0.490 nan 8.270 nan 0.000 0.446 101 C N 0.704 120.141 119.300 0.228 0.000 2.440 101 C HA -0.015 4.446 4.460 0.002 0.000 0.278 101 C C 2.248 177.377 174.990 0.231 0.000 1.295 101 C CA 0.884 60.022 59.018 0.201 0.000 1.738 101 C CB -0.457 27.372 27.740 0.148 0.000 1.987 101 C HN 0.493 nan 8.230 nan 0.000 0.492 102 K N -0.820 119.749 120.400 0.281 0.000 2.057 102 K HA -0.157 4.164 4.320 0.002 0.000 0.206 102 K C 1.926 178.747 176.600 0.368 0.000 1.050 102 K CA 1.576 58.064 56.287 0.336 0.000 0.935 102 K CB -0.456 32.282 32.500 0.398 0.000 0.715 102 K HN 0.609 nan 8.250 nan 0.000 0.439 103 Y N 2.023 122.492 120.300 0.282 0.000 2.097 103 Y HA -0.240 4.312 4.550 0.003 0.000 0.282 103 Y C 1.925 177.839 175.900 0.023 0.000 1.152 103 Y CA 1.482 59.625 58.100 0.073 0.000 1.136 103 Y CB -0.268 38.264 38.460 0.120 0.000 0.975 103 Y HN -0.074 nan 8.280 nan 0.000 0.498 104 I N -0.723 119.982 120.570 0.226 0.000 2.264 104 I HA -0.357 3.815 4.170 0.002 0.000 0.248 104 I C 2.790 179.004 176.117 0.162 0.000 1.111 104 I CA 1.754 63.180 61.300 0.210 0.000 1.382 104 I CB -0.590 37.590 38.000 0.300 0.000 1.060 104 I HN 0.287 nan 8.210 nan 0.000 0.418 105 S N 0.770 116.544 115.700 0.124 0.000 2.368 105 S HA -0.171 4.301 4.470 0.002 0.000 0.224 105 S C 1.954 176.567 174.600 0.021 0.000 1.029 105 S CA 1.236 59.495 58.200 0.099 0.000 0.988 105 S CB -0.286 62.981 63.200 0.112 0.000 0.838 105 S HN 0.341 nan 8.310 nan 0.000 0.462 106 L N 2.223 123.395 121.223 -0.084 0.000 1.955 106 L HA -0.051 4.291 4.340 0.002 0.000 0.213 106 L C 2.070 178.849 176.870 -0.152 0.000 1.072 106 L CA 1.873 56.598 54.840 -0.191 0.000 0.755 106 L CB -0.940 40.808 42.059 -0.517 0.000 0.888 106 L HN 0.269 nan 8.230 nan 0.000 0.432 107 I N -0.445 119.931 120.570 -0.324 0.000 2.074 107 I HA -0.380 3.791 4.170 0.002 0.000 0.238 107 I C 2.639 178.507 176.117 -0.416 0.000 1.037 107 I CA 2.119 63.154 61.300 -0.442 0.000 1.301 107 I CB -1.677 35.815 38.000 -0.846 0.000 1.016 107 I HN 0.347 nan 8.210 nan 0.000 0.400 108 Y N 0.351 120.580 120.300 -0.117 0.000 2.516 108 Y HA -0.046 4.506 4.550 0.004 0.000 0.291 108 Y C 2.318 178.190 175.900 -0.046 0.000 1.131 108 Y CA 0.818 58.868 58.100 -0.084 0.000 1.281 108 Y CB -0.527 37.888 38.460 -0.074 0.000 1.013 108 Y HN 0.188 nan 8.280 nan 0.000 0.554 109 T N -0.696 113.909 114.554 0.084 0.000 3.166 109 T HA -0.000 4.351 4.350 0.002 0.000 0.182 109 T C 0.808 175.533 174.700 0.041 0.000 0.810 109 T CA 0.018 62.154 62.100 0.061 0.000 1.441 109 T CB -0.398 68.507 68.868 0.061 0.000 2.201 109 T HN 0.268 nan 8.240 nan 0.000 0.414 110 N N 1.241 119.959 118.700 0.029 0.000 3.052 110 N HA 0.058 4.799 4.740 0.002 0.000 0.302 110 N C 0.449 175.956 175.510 -0.005 0.000 1.332 110 N CA -0.139 52.922 53.050 0.018 0.000 1.129 110 N CB 0.052 38.548 38.487 0.015 0.000 1.436 110 N HN 0.406 nan 8.380 nan 0.000 0.536 111 Y N 1.733 121.970 120.300 -0.105 0.000 2.133 111 Y HA -0.192 4.359 4.550 0.001 0.000 0.287 111 Y C 1.921 177.767 175.900 -0.091 0.000 1.134 111 Y CA 1.803 59.817 58.100 -0.142 0.000 1.133 111 Y CB 0.150 38.497 38.460 -0.188 0.000 0.987 111 Y HN 0.138 nan 8.280 nan 0.000 0.502 112 E N 0.170 120.441 120.200 0.118 0.000 2.097 112 E HA -0.220 4.132 4.350 0.002 0.000 0.196 112 E C 2.151 178.727 176.600 -0.040 0.000 1.000 112 E CA 1.795 58.227 56.400 0.054 0.000 0.804 112 E CB -0.493 29.250 29.700 0.072 0.000 0.740 112 E HN 0.574 nan 8.360 nan 0.000 0.454 113 A N -0.468 122.330 122.820 -0.036 0.000 1.942 113 A HA 0.233 4.554 4.320 0.002 0.000 0.209 113 A C 2.344 179.898 177.584 -0.050 0.000 1.214 113 A CA 0.890 52.908 52.037 -0.033 0.000 0.686 113 A CB -0.665 18.331 19.000 -0.008 0.000 0.871 113 A HN 0.314 nan 8.150 nan 0.000 0.460 114 G N 0.065 108.830 108.800 -0.060 0.000 2.471 114 G HA2 -0.212 3.750 3.960 0.002 0.000 0.219 114 G HA3 -0.212 3.750 3.960 0.002 0.000 0.219 114 G C 1.509 176.372 174.900 -0.061 0.000 1.125 114 G CA 1.152 46.230 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 -0.175 4.147 4.320 0.002 0.000 0.209 115 K C 1.892 178.456 176.600 -0.059 0.000 1.048 115 K CA 1.832 57.956 56.287 -0.273 0.000 0.926 115 K CB -0.161 32.011 32.500 -0.546 0.000 0.713 115 K HN 0.263 nan 8.250 nan 0.000 0.444 116 D N 0.974 121.346 120.400 -0.046 0.000 2.078 116 D HA -0.169 4.473 4.640 0.002 0.000 0.193 116 D C 1.586 177.910 176.300 0.041 0.000 0.990 116 D CA 1.516 55.516 54.000 0.001 0.000 0.827 116 D CB -0.432 40.364 40.800 -0.006 0.000 0.975 116 D HN 0.327 nan 8.370 nan 0.000 0.451 117 D N -0.107 120.320 120.400 0.045 0.000 2.144 117 D HA -0.161 4.480 4.640 0.002 0.000 0.199 117 D C 1.920 178.268 176.300 0.081 0.000 0.984 117 D CA 0.582 54.614 54.000 0.053 0.000 0.834 117 D CB -0.660 40.168 40.800 0.047 0.000 0.955 117 D HN 0.304 nan 8.370 nan 0.000 0.465 118 Y N 1.408 121.706 120.300 -0.003 0.000 2.128 118 Y HA -0.247 4.304 4.550 0.002 0.000 0.284 118 Y C 2.237 178.169 175.900 0.054 0.000 1.154 118 Y CA 1.310 59.426 58.100 0.028 0.000 1.149 118 Y CB -0.204 38.262 38.460 0.011 0.000 0.976 118 Y HN -0.179 nan 8.280 nan 0.000 0.505 119 V N 0.578 120.623 119.914 0.218 0.000 2.515 119 V HA -0.271 3.851 4.120 0.002 0.000 0.250 119 V C 2.097 178.228 176.094 0.062 0.000 1.058 119 V CA 2.004 64.396 62.300 0.153 0.000 1.064 119 V CB -0.552 31.359 31.823 0.146 0.000 0.675 119 V HN 0.353 nan 8.190 nan 0.000 0.461 120 K N 0.728 121.152 120.400 0.040 0.000 2.057 120 K HA -0.091 4.230 4.320 0.002 0.000 0.207 120 K C 2.220 178.819 176.600 -0.002 0.000 1.049 120 K CA 1.567 57.867 56.287 0.021 0.000 0.931 120 K CB -0.337 32.173 32.500 0.016 0.000 0.714 120 K HN 0.477 nan 8.250 nan 0.000 0.440 121 A N 1.351 124.145 122.820 -0.043 0.000 2.072 121 A HA 0.001 4.323 4.320 0.002 0.000 0.216 121 A C 1.998 179.518 177.584 -0.106 0.000 1.156 121 A CA 0.378 52.368 52.037 -0.079 0.000 0.701 121 A CB -0.403 18.530 19.000 -0.112 0.000 0.816 121 A HN 0.187 nan 8.150 nan 0.000 0.458 122 L N -0.124 121.020 121.223 -0.132 0.000 2.034 122 L HA -0.196 4.145 4.340 0.002 0.000 0.217 122 L C -0.548 176.311 176.870 -0.018 0.000 1.077 122 L CA 2.178 56.950 54.840 -0.114 0.000 0.769 122 L CB -1.087 40.967 42.059 -0.009 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 1.424 178.824 177.300 0.167 0.000 1.153 123 P CA 1.756 65.004 63.100 0.248 0.000 0.853 123 P CB -0.238 31.590 31.700 0.213 0.000 0.788 124 G N -0.514 108.321 108.800 0.058 0.000 2.432 124 G HA2 -0.234 3.728 3.960 0.002 0.000 0.219 124 G HA3 -0.234 3.728 3.960 0.002 0.000 0.219 124 G C 1.537 176.417 174.900 -0.033 0.000 1.135 124 G CA 0.528 45.637 45.100 0.016 0.000 0.767 124 G HN 0.229 nan 8.290 nan 0.000 0.550 125 Q N -0.052 119.712 119.800 -0.060 0.000 2.123 125 Q HA 0.142 4.483 4.340 0.002 0.000 0.199 125 Q C 2.686 178.650 176.000 -0.059 0.000 0.966 125 Q CA 0.609 56.368 55.803 -0.073 0.000 0.845 125 Q CB -0.236 28.439 28.738 -0.105 0.000 0.907 125 Q HN 0.498 nan 8.270 nan 0.000 0.439 126 L N 0.364 121.505 121.223 -0.137 0.000 2.270 126 L HA -0.011 4.330 4.340 0.002 0.000 0.210 126 L C 2.467 179.106 176.870 -0.386 0.000 1.104 126 L CA 0.431 55.116 54.840 -0.259 0.000 0.804 126 L CB -0.296 41.393 42.059 -0.617 0.000 0.937 126 L HN 0.145 nan 8.230 nan 0.000 0.450 127 K N 0.924 121.176 120.400 -0.246 0.000 2.074 127 K HA -0.199 4.123 4.320 0.002 0.000 0.209 127 K C -0.509 176.023 176.600 -0.113 0.000 1.048 127 K CA 1.675 57.940 56.287 -0.037 0.000 0.926 127 K CB -0.708 31.878 32.500 0.143 0.000 0.713 127 K HN 0.163 nan 8.250 nan 0.000 0.444 128 P HA -0.146 nan 4.420 nan 0.000 0.216 128 P C 0.765 177.831 177.300 -0.390 0.000 1.150 128 P CA 1.315 64.211 63.100 -0.340 0.000 0.837 128 P CB -0.027 31.362 31.700 -0.519 0.000 0.786 129 F N -0.213 119.622 119.950 -0.191 0.000 2.146 129 F HA -0.126 4.402 4.527 0.002 0.000 0.298 129 F C 2.484 178.154 175.800 -0.217 0.000 1.096 129 F CA 1.297 59.165 58.000 -0.220 0.000 1.275 129 F CB -1.230 37.611 39.000 -0.266 0.000 1.008 129 F HN -0.058 nan 8.300 nan 0.000 0.480 130 E N 0.352 120.524 120.200 -0.047 0.000 2.058 130 E HA -0.172 4.179 4.350 0.002 0.000 0.194 130 E C 2.037 178.630 176.600 -0.011 0.000 0.997 130 E CA 2.286 58.680 56.400 -0.011 0.000 0.801 130 E CB -0.549 29.230 29.700 0.132 0.000 0.746 130 E HN 0.280 nan 8.360 nan 0.000 0.450 131 T N 1.074 115.611 114.554 -0.029 0.000 2.622 131 T HA -0.166 4.185 4.350 0.002 0.000 0.266 131 T C 1.895 176.561 174.700 -0.057 0.000 1.047 131 T CA 1.392 63.469 62.100 -0.038 0.000 1.159 131 T CB -0.542 68.290 68.868 -0.060 0.000 0.863 131 T HN 0.138 nan 8.240 nan 0.000 0.422 132 L N 0.235 121.406 121.223 -0.086 0.000 2.089 132 L HA -0.145 4.197 4.340 0.002 0.000 0.213 132 L C 2.443 179.273 176.870 -0.067 0.000 1.079 132 L CA 0.960 55.752 54.840 -0.080 0.000 0.758 132 L CB -0.364 41.639 42.059 -0.093 0.000 0.891 132 L HN 0.218 nan 8.230 nan 0.000 0.433 133 L N -0.440 120.734 121.223 -0.082 0.000 2.027 133 L HA -0.193 4.149 4.340 0.002 0.000 0.206 133 L C 2.918 179.755 176.870 -0.056 0.000 1.074 133 L CA 2.274 57.055 54.840 -0.099 0.000 0.745 133 L CB -0.996 40.973 42.059 -0.150 0.000 0.898 133 L HN 0.432 nan 8.230 nan 0.000 0.433 134 S N -1.261 114.416 115.700 -0.037 0.000 2.400 134 S HA -0.267 4.205 4.470 0.002 0.000 0.232 134 S C 1.709 176.296 174.600 -0.022 0.000 1.025 134 S CA 1.207 59.394 58.200 -0.021 0.000 0.993 134 S CB -0.667 62.527 63.200 -0.010 0.000 0.808 134 S HN 0.640 nan 8.310 nan 0.000 0.478 135 Q N 1.230 121.013 119.800 -0.028 0.000 2.472 135 Q HA 0.164 4.505 4.340 0.002 0.000 0.208 135 Q C 0.456 176.445 176.000 -0.019 0.000 0.958 135 Q CA 0.307 56.096 55.803 -0.024 0.000 0.932 135 Q CB -0.209 28.512 28.738 -0.029 0.000 1.007 135 Q HN 0.691 nan 8.270 nan 0.000 0.508 136 N N 0.899 119.587 118.700 -0.019 0.000 2.626 136 N HA 0.043 4.784 4.740 0.002 0.000 0.242 136 N C -0.894 174.612 175.510 -0.006 0.000 1.005 136 N CA -0.043 53.002 53.050 -0.008 0.000 0.905 136 N CB 0.421 38.907 38.487 -0.003 0.000 1.128 136 N HN 0.046 nan 8.380 nan 0.000 0.512 137 Q N 1.949 121.747 119.800 -0.003 0.000 2.434 137 Q HA -0.202 4.140 4.340 0.002 0.000 0.299 137 Q C 0.583 176.577 176.000 -0.011 0.000 1.286 137 Q CA 0.706 56.507 55.803 -0.004 0.000 0.872 137 Q CB -1.523 27.216 28.738 0.002 0.000 1.193 137 Q HN 1.017 nan 8.270 nan 0.000 0.466 138 G N -0.911 107.881 108.800 -0.012 0.000 2.356 138 G HA2 -0.152 3.810 3.960 0.002 0.000 0.296 138 G HA3 -0.152 3.810 3.960 0.002 0.000 0.296 138 G C 0.760 175.650 174.900 -0.018 0.000 1.022 138 G CA 0.740 45.831 45.100 -0.013 0.000 0.961 138 G HN 1.534 nan 8.290 nan 0.000 0.510 139 G N -0.942 107.843 108.800 -0.026 0.000 2.321 139 G HA2 -0.312 3.650 3.960 0.002 0.000 0.287 139 G HA3 -0.312 3.650 3.960 0.002 0.000 0.287 139 G C 1.096 175.977 174.900 -0.031 0.000 1.018 139 G CA 1.161 46.240 45.100 -0.034 0.000 0.855 139 G HN 0.776 nan 8.290 nan 0.000 0.507 140 K N -0.432 119.944 120.400 -0.039 0.000 2.393 140 K HA 0.125 4.446 4.320 0.002 0.000 0.193 140 K C 1.956 178.483 176.600 -0.121 0.000 1.026 140 K CA 1.428 57.680 56.287 -0.059 0.000 1.064 140 K CB 0.174 32.650 32.500 -0.041 0.000 0.833 140 K HN 0.724 nan 8.250 nan 0.000 0.521 141 T N -2.346 112.123 114.554 -0.141 0.000 1.812 141 T HA 0.409 4.761 4.350 0.002 0.000 0.173 141 T C 0.339 174.740 174.700 -0.498 0.000 0.710 141 T CA -0.455 61.446 62.100 -0.332 0.000 1.065 141 T CB 0.028 68.854 68.868 -0.070 0.000 3.214 141 T HN -0.125 nan 8.240 nan 0.000 0.403 142 F N -0.425 119.564 119.950 0.066 0.000 2.572 142 F HA 0.640 5.169 4.527 0.002 0.000 0.342 142 F C 1.337 177.169 175.800 0.053 0.000 1.064 142 F CA -1.384 56.692 58.000 0.126 0.000 1.008 142 F CB 0.684 39.699 39.000 0.025 0.000 1.303 142 F HN 0.211 nan 8.300 nan 0.000 0.492 143 I N 0.651 121.361 120.570 0.233 0.000 2.530 143 I HA -0.044 4.127 4.170 0.002 0.000 0.257 143 I C -0.064 176.061 176.117 0.013 0.000 1.179 143 I CA 1.317 62.609 61.300 -0.014 0.000 1.440 143 I CB -0.144 37.821 38.000 -0.058 0.000 1.087 143 I HN 0.124 nan 8.210 nan 0.000 0.440 144 V N 0.398 120.345 119.914 0.056 0.000 2.697 144 V HA 0.681 4.803 4.120 0.002 0.000 0.300 144 V C 0.106 176.224 176.094 0.040 0.000 1.115 144 V CA -0.367 61.943 62.300 0.018 0.000 0.912 144 V CB 0.704 32.507 31.823 -0.034 0.000 1.024 144 V HN 0.537 nan 8.190 nan 0.000 0.431 145 G N 4.321 113.149 108.800 0.048 0.000 2.741 145 G HA2 -0.130 3.832 3.960 0.002 0.000 0.222 145 G HA3 -0.130 3.832 3.960 0.002 0.000 0.222 145 G C -0.009 174.966 174.900 0.124 0.000 1.364 145 G CA 0.214 45.346 45.100 0.053 0.000 0.866 145 G HN 1.083 nan 8.290 nan 0.000 0.555 146 D N -0.039 120.426 120.400 0.110 0.000 2.424 146 D HA 0.142 4.783 4.640 0.002 0.000 0.220 146 D C 0.762 177.179 176.300 0.195 0.000 1.150 146 D CA 0.736 54.849 54.000 0.187 0.000 0.831 146 D CB 0.178 41.043 40.800 0.109 0.000 0.981 146 D HN 0.942 nan 8.370 nan 0.000 0.500 147 Q N -0.062 119.730 119.800 -0.014 0.000 2.421 147 Q HA 0.379 4.720 4.340 0.002 0.000 0.280 147 Q C -0.991 174.426 176.000 -0.972 0.000 1.085 147 Q CA -1.006 54.579 55.803 -0.363 0.000 0.807 147 Q CB 2.089 30.712 28.738 -0.191 0.000 1.405 147 Q HN 0.111 nan 8.270 nan 0.000 0.419 148 I N 2.087 121.777 120.570 -1.468 0.000 2.779 148 I HA 0.198 4.370 4.170 0.002 0.000 0.285 148 I C -0.263 175.513 176.117 -0.568 0.000 1.134 148 I CA 0.430 60.932 61.300 -1.328 0.000 1.398 148 I CB 0.874 38.280 38.000 -0.990 0.000 1.404 148 I HN 0.918 nan 8.210 nan 0.000 0.587 149 S N 4.655 120.091 115.700 -0.440 0.000 2.651 149 S HA 0.326 4.798 4.470 0.002 0.000 0.279 149 S C 0.491 174.945 174.600 -0.244 0.000 1.148 149 S CA -0.647 57.376 58.200 -0.295 0.000 0.837 149 S CB 1.068 64.047 63.200 -0.369 0.000 1.138 149 S HN 0.664 nan 8.310 nan 0.000 0.478 150 F N 0.320 120.190 119.950 -0.133 0.000 2.250 150 F HA 0.173 4.702 4.527 0.002 0.000 0.301 150 F C 2.096 177.855 175.800 -0.068 0.000 1.077 150 F CA 0.872 58.842 58.000 -0.051 0.000 1.348 150 F CB -1.038 37.849 39.000 -0.189 0.000 1.040 150 F HN 0.659 nan 8.300 nan 0.000 0.509 151 A N 0.599 123.045 122.820 -0.624 0.000 2.015 151 A HA -0.124 4.198 4.320 0.002 0.000 0.219 151 A C 2.013 179.503 177.584 -0.156 0.000 1.163 151 A CA 1.562 53.375 52.037 -0.372 0.000 0.646 151 A CB -0.838 17.874 19.000 -0.479 0.000 0.806 151 A HN 0.490 nan 8.150 nan 0.000 0.448 152 D N -0.910 119.372 120.400 -0.198 0.000 2.084 152 D HA -0.154 4.488 4.640 0.002 0.000 0.196 152 D C 1.650 177.850 176.300 -0.168 0.000 0.985 152 D CA 1.485 55.406 54.000 -0.132 0.000 0.826 152 D CB -0.348 40.304 40.800 -0.247 0.000 0.978 152 D HN 0.560 nan 8.370 nan 0.000 0.456 153 Y N 1.536 121.814 120.300 -0.036 0.000 2.165 153 Y HA -0.156 4.395 4.550 0.002 0.000 0.286 153 Y C 2.199 178.079 175.900 -0.033 0.000 1.155 153 Y CA 0.912 58.981 58.100 -0.051 0.000 1.164 153 Y CB -0.847 37.565 38.460 -0.081 0.000 0.978 153 Y HN 0.055 nan 8.280 nan 0.000 0.513 154 N N -0.183 118.589 118.700 0.120 0.000 2.216 154 N HA -0.168 4.574 4.740 0.002 0.000 0.183 154 N C 1.867 177.377 175.510 -0.000 0.000 1.017 154 N CA 0.671 53.759 53.050 0.064 0.000 0.861 154 N CB -0.146 38.388 38.487 0.078 0.000 0.986 154 N HN 0.220 nan 8.380 nan 0.000 0.428 155 L N 1.204 122.406 121.223 -0.035 0.000 2.027 155 L HA -0.053 4.288 4.340 0.002 0.000 0.206 155 L C 2.116 178.959 176.870 -0.045 0.000 1.074 155 L CA 1.176 55.944 54.840 -0.119 0.000 0.745 155 L CB -0.919 41.066 42.059 -0.123 0.000 0.898 155 L HN 0.210 nan 8.230 nan 0.000 0.433 156 L N -0.060 121.176 121.223 0.022 0.000 2.042 156 L HA -0.255 4.086 4.340 0.002 0.000 0.210 156 L C 2.154 179.039 176.870 0.025 0.000 1.076 156 L CA 2.370 57.215 54.840 0.008 0.000 0.749 156 L CB -0.985 41.044 42.059 -0.050 0.000 0.893 156 L HN 0.538 nan 8.230 nan 0.000 0.432 157 D N -1.058 119.368 120.400 0.043 0.000 2.097 157 D HA -0.251 4.390 4.640 0.002 0.000 0.195 157 D C 2.175 178.488 176.300 0.022 0.000 0.989 157 D CA 1.559 55.598 54.000 0.064 0.000 0.827 157 D CB -0.210 40.637 40.800 0.079 0.000 0.966 157 D HN 0.309 nan 8.370 nan 0.000 0.456 158 L N 0.078 121.293 121.223 -0.013 0.000 2.042 158 L HA -0.109 4.232 4.340 0.002 0.000 0.210 158 L C 2.194 179.104 176.870 0.066 0.000 1.076 158 L CA 1.448 56.282 54.840 -0.009 0.000 0.749 158 L CB -0.343 41.665 42.059 -0.086 0.000 0.893 158 L HN 0.209 nan 8.230 nan 0.000 0.432 159 L N -1.608 119.610 121.223 -0.008 0.000 2.056 159 L HA -0.213 4.128 4.340 0.002 0.000 0.207 159 L C 2.459 179.375 176.870 0.077 0.000 1.078 159 L CA 1.135 55.984 54.840 0.016 0.000 0.749 159 L CB -0.576 41.480 42.059 -0.006 0.000 0.901 159 L HN 0.289 nan 8.230 nan 0.000 0.433 160 L N 0.300 121.561 121.223 0.063 0.000 2.017 160 L HA -0.218 4.124 4.340 0.002 0.000 0.208 160 L C 2.591 179.500 176.870 0.064 0.000 1.073 160 L CA 1.507 56.393 54.840 0.077 0.000 0.745 160 L CB -0.584 41.534 42.059 0.097 0.000 0.894 160 L HN 0.340 nan 8.230 nan 0.000 0.432 161 I N -3.142 117.432 120.570 0.007 0.000 2.614 161 I HA -0.249 3.923 4.170 0.002 0.000 0.258 161 I C 2.129 178.162 176.117 -0.140 0.000 1.189 161 I CA 1.484 62.725 61.300 -0.098 0.000 1.462 161 I CB -0.541 37.279 38.000 -0.301 0.000 1.092 161 I HN 0.227 nan 8.210 nan 0.000 0.442 162 H N 1.011 120.056 119.070 -0.043 0.000 2.415 162 H HA 0.066 4.624 4.556 0.002 0.000 0.297 162 H C 2.012 177.396 175.328 0.093 0.000 1.048 162 H CA 1.085 57.165 56.048 0.053 0.000 1.365 162 H CB 0.142 29.933 29.762 0.049 0.000 1.421 162 H HN 0.253 nan 8.280 nan 0.000 0.533 163 E N 0.384 120.686 120.200 0.170 0.000 2.401 163 E HA -0.087 4.264 4.350 0.002 0.000 0.199 163 E C 1.768 178.433 176.600 0.108 0.000 1.023 163 E CA 0.362 56.841 56.400 0.132 0.000 0.859 163 E CB 0.209 29.971 29.700 0.104 0.000 0.780 163 E HN 0.311 nan 8.360 nan 0.000 0.523 164 V N 0.265 120.238 119.914 0.098 0.000 2.825 164 V HA -0.116 4.006 4.120 0.002 0.000 0.246 164 V C 2.157 178.311 176.094 0.101 0.000 1.068 164 V CA 0.559 62.911 62.300 0.086 0.000 1.088 164 V CB -0.131 31.735 31.823 0.073 0.000 0.733 164 V HN 0.151 nan 8.190 nan 0.000 0.468 165 L N 0.917 122.213 121.223 0.121 0.000 2.023 165 L HA 0.268 4.609 4.340 0.002 0.000 0.205 165 L C 1.295 178.246 176.870 0.134 0.000 1.073 165 L CA 2.096 57.020 54.840 0.140 0.000 0.745 165 L CB -0.293 41.862 42.059 0.160 0.000 0.900 165 L HN 0.213 nan 8.230 nan 0.000 0.435 166 A N -0.121 122.796 122.820 0.162 0.000 2.709 166 A HA 0.616 4.937 4.320 0.002 0.000 0.332 166 A C -2.551 175.113 177.584 0.134 0.000 1.241 166 A CA -1.316 50.811 52.037 0.149 0.000 0.782 166 A CB -0.212 18.902 19.000 0.190 0.000 1.109 166 A HN 0.108 nan 8.150 nan 0.000 0.472 167 P HA 0.299 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 1.966 65.121 63.100 0.091 0.000 0.765 167 P CB 0.919 32.661 31.700 0.071 0.000 0.823 168 G N 2.207 111.060 108.800 0.089 0.000 2.199 168 G HA2 -0.374 3.588 3.960 0.002 0.000 0.254 168 G HA3 -0.374 3.588 3.960 0.002 0.000 0.254 168 G C 1.243 176.206 174.900 0.105 0.000 0.982 168 G CA 0.220 45.370 45.100 0.082 0.000 0.632 168 G HN 0.687 nan 8.290 nan 0.000 0.529 169 C N -0.612 118.768 119.300 0.134 0.000 2.410 169 C HA 0.273 4.734 4.460 0.002 0.000 0.281 169 C C 2.365 177.502 174.990 0.245 0.000 1.318 169 C CA 1.286 60.409 59.018 0.175 0.000 1.776 169 C CB -1.113 26.739 27.740 0.186 0.000 1.942 169 C HN 0.333 nan 8.230 nan 0.000 0.508 170 L N 1.255 122.603 121.223 0.207 0.000 2.599 170 L HA 0.126 4.467 4.340 0.002 0.000 0.230 170 L C 1.905 178.907 176.870 0.220 0.000 1.141 170 L CA 1.250 56.246 54.840 0.261 0.000 0.877 170 L CB -0.785 41.372 42.059 0.163 0.000 1.009 170 L HN 0.294 nan 8.230 nan 0.000 0.447 171 D N -0.097 120.380 120.400 0.129 0.000 2.178 171 D HA -0.063 4.578 4.640 0.002 0.000 0.202 171 D C 2.070 178.354 176.300 -0.027 0.000 0.974 171 D CA 1.214 55.245 54.000 0.052 0.000 0.841 171 D CB 0.244 41.061 40.800 0.029 0.000 0.953 171 D HN 0.317 nan 8.370 nan 0.000 0.478 172 A N -0.252 122.492 122.820 -0.126 0.000 2.235 172 A HA 0.019 4.340 4.320 0.002 0.000 0.208 172 A C 0.159 177.315 177.584 -0.713 0.000 1.172 172 A CA 0.215 51.981 52.037 -0.452 0.000 0.786 172 A CB -0.343 18.261 19.000 -0.660 0.000 0.804 172 A HN 0.064 nan 8.150 nan 0.000 0.479 173 F N -0.247 119.708 119.950 0.008 0.000 2.552 173 F HA 0.326 4.854 4.527 0.003 0.000 0.369 173 F C -1.655 174.149 175.800 0.007 0.000 1.112 173 F CA -2.251 55.752 58.000 0.005 0.000 1.129 173 F CB 1.525 40.529 39.000 0.008 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 1.697 179.047 177.300 0.084 0.000 1.153 174 P CA 1.240 64.384 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 -0.830 120.447 121.223 0.088 0.000 2.017 175 L HA -0.098 4.243 4.340 0.002 0.000 0.208 175 L C 2.868 179.778 176.870 0.067 0.000 1.073 175 L CA 1.471 56.345 54.840 0.057 0.000 0.745 175 L CB -1.961 40.114 42.059 0.026 0.000 0.894 175 L HN -0.078 nan 8.230 nan 0.000 0.432 176 L N -1.321 119.950 121.223 0.079 0.000 1.989 176 L HA -0.245 4.096 4.340 0.002 0.000 0.211 176 L C 2.541 179.500 176.870 0.149 0.000 1.071 176 L CA 1.390 56.272 54.840 0.069 0.000 0.749 176 L CB -0.691 41.380 42.059 0.020 0.000 0.890 176 L HN 0.219 nan 8.230 nan 0.000 0.431 177 S N -0.136 115.643 115.700 0.132 0.000 2.387 177 S HA -0.221 4.250 4.470 0.002 0.000 0.230 177 S C 2.116 176.767 174.600 0.086 0.000 1.035 177 S CA 1.335 59.599 58.200 0.107 0.000 1.014 177 S CB -0.326 62.931 63.200 0.095 0.000 0.836 177 S HN 0.521 nan 8.310 nan 0.000 0.466 178 A N 0.241 123.112 122.820 0.085 0.000 1.930 178 A HA -0.068 4.254 4.320 0.002 0.000 0.217 178 A C 1.922 179.546 177.584 0.067 0.000 1.175 178 A CA 1.370 53.441 52.037 0.056 0.000 0.627 178 A CB -0.860 18.165 19.000 0.043 0.000 0.815 178 A HN 0.582 nan 8.150 nan 0.000 0.443 179 Y N 0.767 121.038 120.300 -0.050 0.000 2.114 179 Y HA -0.202 4.349 4.550 0.002 0.000 0.284 179 Y C 2.327 178.188 175.900 -0.066 0.000 1.143 179 Y CA 2.100 60.152 58.100 -0.079 0.000 1.135 179 Y CB -0.469 37.948 38.460 -0.072 0.000 0.980 179 Y HN 0.055 nan 8.280 nan 0.000 0.499 180 V N 0.290 120.227 119.914 0.038 0.000 2.332 180 V HA -0.304 3.817 4.120 0.002 0.000 0.248 180 V C 2.578 178.619 176.094 -0.088 0.000 1.055 180 V CA 2.002 64.263 62.300 -0.066 0.000 1.038 180 V CB -1.592 30.249 31.823 0.030 0.000 0.651 180 V HN 0.659 nan 8.190 nan 0.000 0.450 181 G N -0.921 107.854 108.800 -0.041 0.000 2.402 181 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 181 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 181 G C 1.735 176.591 174.900 -0.074 0.000 1.162 181 G CA 0.735 45.811 45.100 -0.041 0.000 0.777 181 G HN 0.390 nan 8.290 nan 0.000 0.539 182 R N -0.277 120.160 120.500 -0.105 0.000 2.070 182 R HA 0.049 4.391 4.340 0.002 0.000 0.232 182 R C 2.654 178.858 176.300 -0.161 0.000 1.138 182 R CA 1.225 57.244 56.100 -0.135 0.000 0.936 182 R CB -0.386 29.809 30.300 -0.175 0.000 0.839 182 R HN 0.349 nan 8.270 nan 0.000 0.429 183 L N -0.182 120.890 121.223 -0.250 0.000 2.046 183 L HA -0.140 4.202 4.340 0.002 0.000 0.208 183 L C 2.387 179.191 176.870 -0.111 0.000 1.077 183 L CA 1.201 55.911 54.840 -0.216 0.000 0.747 183 L CB -0.425 41.407 42.059 -0.378 0.000 0.896 183 L HN 0.206 nan 8.230 nan 0.000 0.432 184 S N 0.065 115.702 115.700 -0.105 0.000 2.440 184 S HA -0.135 4.337 4.470 0.002 0.000 0.238 184 S C 1.904 176.486 174.600 -0.031 0.000 1.010 184 S CA 1.152 59.319 58.200 -0.055 0.000 0.972 184 S CB -0.187 62.986 63.200 -0.045 0.000 0.774 184 S HN 0.502 nan 8.310 nan 0.000 0.501 185 A N 0.937 123.736 122.820 -0.036 0.000 2.218 185 A HA 0.187 4.509 4.320 0.002 0.000 0.209 185 A C 0.842 178.425 177.584 -0.003 0.000 1.168 185 A CA -0.191 51.835 52.037 -0.018 0.000 0.804 185 A CB -0.045 18.941 19.000 -0.023 0.000 0.834 185 A HN 0.324 nan 8.150 nan 0.000 0.482 186 R N 0.696 121.198 120.500 0.002 0.000 2.480 186 R HA 0.105 4.446 4.340 0.002 0.000 0.303 186 R C -1.734 174.588 176.300 0.038 0.000 0.985 186 R CA -1.151 54.966 56.100 0.029 0.000 1.051 186 R CB 0.028 30.360 30.300 0.053 0.000 0.935 186 R HN 0.163 nan 8.270 nan 0.000 0.410 187 P HA -0.342 nan 4.420 nan 0.000 0.211 187 P C 0.437 177.769 177.300 0.053 0.000 1.038 187 P CA 1.761 64.885 63.100 0.040 0.000 0.988 187 P CB 0.146 31.870 31.700 0.039 0.000 0.758 188 K N -1.089 119.348 120.400 0.061 0.000 2.209 188 K HA -0.105 4.216 4.320 0.002 0.000 0.204 188 K C 2.240 178.901 176.600 0.102 0.000 1.048 188 K CA 0.961 57.294 56.287 0.078 0.000 0.940 188 K CB -0.669 31.871 32.500 0.067 0.000 0.729 188 K HN 0.179 nan 8.250 nan 0.000 0.451 189 L N 1.308 122.582 121.223 0.086 0.000 2.044 189 L HA -0.148 4.193 4.340 0.002 0.000 0.205 189 L C 2.606 179.531 176.870 0.092 0.000 1.075 189 L CA 1.230 56.129 54.840 0.098 0.000 0.747 189 L CB -0.167 41.944 42.059 0.086 0.000 0.903 189 L HN 0.142 nan 8.230 nan 0.000 0.435 190 K N -0.088 120.343 120.400 0.052 0.000 2.032 190 K HA -0.241 4.080 4.320 0.002 0.000 0.209 190 K C 1.972 178.589 176.600 0.028 0.000 1.048 190 K CA 1.581 57.882 56.287 0.023 0.000 0.927 190 K CB -0.126 32.385 32.500 0.017 0.000 0.712 190 K HN 0.389 nan 8.250 nan 0.000 0.441 191 A N 0.899 123.755 122.820 0.059 0.000 1.865 191 A HA -0.207 4.115 4.320 0.002 0.000 0.217 191 A C 2.035 179.663 177.584 0.074 0.000 1.191 191 A CA 1.659 53.734 52.037 0.062 0.000 0.623 191 A CB -0.964 18.085 19.000 0.081 0.000 0.826 191 A HN 0.537 nan 8.150 nan 0.000 0.444 192 F N 0.540 120.486 119.950 -0.007 0.000 2.126 192 F HA -0.134 4.394 4.527 0.002 0.000 0.299 192 F C 1.810 177.558 175.800 -0.086 0.000 1.096 192 F CA 1.705 59.705 58.000 0.001 0.000 1.255 192 F CB -0.224 38.790 39.000 0.023 0.000 0.997 192 F HN 0.131 nan 8.300 nan 0.000 0.479 193 L N -0.300 120.805 121.223 -0.196 0.000 2.362 193 L HA -0.110 4.231 4.340 0.002 0.000 0.219 193 L C 2.289 179.022 176.870 -0.228 0.000 1.134 193 L CA 0.876 55.428 54.840 -0.480 0.000 0.807 193 L CB -0.765 41.112 42.059 -0.303 0.000 0.927 193 L HN 0.299 nan 8.230 nan 0.000 0.447 194 A N -1.001 121.745 122.820 -0.124 0.000 2.303 194 A HA 0.104 4.426 4.320 0.002 0.000 0.217 194 A C 1.221 178.777 177.584 -0.046 0.000 1.205 194 A CA 0.178 52.188 52.037 -0.045 0.000 0.875 194 A CB -0.015 18.973 19.000 -0.020 0.000 0.910 194 A HN 0.351 nan 8.150 nan 0.000 0.501 195 S N -0.010 115.625 115.700 -0.108 0.000 2.585 195 S HA 0.317 4.788 4.470 0.002 0.000 0.273 195 S C -1.737 172.825 174.600 -0.064 0.000 1.339 195 S CA -0.739 57.406 58.200 -0.091 0.000 1.028 195 S CB 0.941 64.062 63.200 -0.133 0.000 0.906 195 S HN 0.048 nan 8.310 nan 0.000 0.528 196 P HA -0.092 nan 4.420 nan 0.000 0.218 196 P C 1.353 178.636 177.300 -0.029 0.000 1.149 196 P CA 1.083 64.169 63.100 -0.023 0.000 0.817 196 P CB 0.025 31.715 31.700 -0.016 0.000 0.785 197 E N -1.855 118.323 120.200 -0.037 0.000 2.171 197 E HA -0.250 4.102 4.350 0.002 0.000 0.197 197 E C 1.602 178.190 176.600 -0.020 0.000 0.997 197 E CA 1.115 57.510 56.400 -0.010 0.000 0.810 197 E CB -0.257 29.452 29.700 0.015 0.000 0.738 197 E HN 0.281 nan 8.360 nan 0.000 0.467 198 Y N -0.637 119.503 120.300 -0.267 0.000 2.333 198 Y HA -0.013 4.539 4.550 0.003 0.000 0.287 198 Y C 2.057 177.887 175.900 -0.116 0.000 1.149 198 Y CA 0.812 58.752 58.100 -0.267 0.000 1.193 198 Y CB -0.201 37.882 38.460 -0.628 0.000 1.175 198 Y HN -0.163 nan 8.280 nan 0.000 0.518 199 V N 1.757 121.695 119.914 0.039 0.000 2.380 199 V HA -0.353 3.768 4.120 0.002 0.000 0.251 199 V C 1.412 177.466 176.094 -0.066 0.000 1.063 199 V CA 2.276 64.581 62.300 0.008 0.000 1.055 199 V CB -0.733 31.120 31.823 0.050 0.000 0.657 199 V HN 0.504 nan 8.190 nan 0.000 0.455 200 N N -0.290 118.376 118.700 -0.057 0.000 2.461 200 N HA 0.094 4.835 4.740 0.002 0.000 0.188 200 N C 0.170 175.648 175.510 -0.053 0.000 1.134 200 N CA 0.177 53.200 53.050 -0.045 0.000 0.878 200 N CB 0.109 38.581 38.487 -0.024 0.000 0.972 200 N HN 0.305 nan 8.380 nan 0.000 0.456 201 L N 2.846 124.015 121.223 -0.090 0.000 2.312 201 L HA 0.352 4.694 4.340 0.002 0.000 0.281 201 L C -1.907 174.912 176.870 -0.084 0.000 1.070 201 L CA -2.058 52.741 54.840 -0.067 0.000 0.805 201 L CB 0.892 42.913 42.059 -0.062 0.000 1.174 201 L HN -0.037 nan 8.230 nan 0.000 0.434 202 P HA 0.148 nan 4.420 nan 0.000 0.274 202 P C 1.051 178.332 177.300 -0.032 0.000 1.231 202 P CA -0.185 62.889 63.100 -0.044 0.000 0.790 202 P CB 1.155 32.836 31.700 -0.033 0.000 0.951 203 I N 0.897 121.449 120.570 -0.030 0.000 2.202 203 I HA -0.205 3.966 4.170 0.002 0.000 0.242 203 I C 0.821 176.977 176.117 0.065 0.000 1.091 203 I CA 1.671 62.979 61.300 0.014 0.000 1.368 203 I CB -0.347 37.674 38.000 0.035 0.000 1.058 203 I HN 0.441 nan 8.210 nan 0.000 0.410 204 N N -0.763 117.945 118.700 0.013 0.000 2.381 204 N HA 0.332 5.073 4.740 0.002 0.000 0.294 204 N C 0.668 176.180 175.510 0.003 0.000 1.216 204 N CA 0.026 53.087 53.050 0.018 0.000 0.803 204 N CB 1.533 39.915 38.487 -0.175 0.000 1.372 204 N HN -0.037 nan 8.380 nan 0.000 0.500 205 G N 0.348 109.210 108.800 0.103 0.000 2.404 205 G HA2 -0.252 3.710 3.960 0.002 0.000 0.215 205 G HA3 -0.252 3.710 3.960 0.002 0.000 0.215 205 G C 1.067 175.971 174.900 0.007 0.000 1.174 205 G CA 0.677 45.801 45.100 0.041 0.000 0.780 205 G HN 0.743 nan 8.290 nan 0.000 0.537 206 N N 1.124 119.838 118.700 0.024 0.000 2.609 206 N HA 0.105 4.846 4.740 0.002 0.000 0.190 206 N C 1.557 176.967 175.510 -0.167 0.000 1.157 206 N CA 1.161 54.161 53.050 -0.083 0.000 0.918 206 N CB -0.628 37.768 38.487 -0.151 0.000 0.978 206 N HN 0.635 nan 8.380 nan 0.000 0.448 207 G N -0.576 108.128 108.800 -0.160 0.000 2.155 207 G HA2 -0.331 3.630 3.960 0.002 0.000 0.257 207 G HA3 -0.331 3.630 3.960 0.002 0.000 0.257 207 G C -0.231 174.529 174.900 -0.233 0.000 0.983 207 G CA 0.583 45.587 45.100 -0.160 0.000 0.676 207 G HN 0.552 nan 8.290 nan 0.000 0.528 208 K N 0.150 120.336 120.400 -0.355 0.000 2.118 208 K HA 0.692 5.014 4.320 0.002 0.000 0.254 208 K C 0.461 176.822 176.600 -0.398 0.000 0.961 208 K CA -0.359 55.622 56.287 -0.510 0.000 0.876 208 K CB 1.269 33.246 32.500 -0.872 0.000 1.077 208 K HN 0.634 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.618 119.800 -0.304 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.002 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