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 1md4_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVVDQISFA 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 0.000 177.118 177.300 -0.304 0.000 1.155 2 P CA 0.000 62.933 63.100 -0.278 0.000 0.800 2 P CB 0.000 31.434 31.700 -0.443 0.000 0.726 3 Y N 1.245 121.522 120.300 -0.039 0.000 2.387 3 Y HA 0.689 5.242 4.550 0.005 0.000 0.336 3 Y C 0.143 175.951 175.900 -0.153 0.000 1.067 3 Y CA -0.257 57.740 58.100 -0.172 0.000 1.114 3 Y CB 2.109 40.587 38.460 0.029 0.000 1.208 3 Y HN -0.195 nan 8.280 nan 0.000 0.458 4 T N 2.686 117.092 114.554 -0.247 0.000 3.011 4 T HA 0.432 4.785 4.350 0.005 0.000 0.303 4 T C -1.239 173.363 174.700 -0.163 0.000 0.997 4 T CA -0.721 61.316 62.100 -0.104 0.000 1.007 4 T CB 1.007 69.811 68.868 -0.107 0.000 1.017 4 T HN 0.521 nan 8.240 nan 0.000 0.443 5 V N 2.581 122.559 119.914 0.106 0.000 2.384 5 V HA 0.815 4.937 4.120 0.005 0.000 0.287 5 V C -0.664 175.504 176.094 0.123 0.000 1.020 5 V CA -0.553 61.838 62.300 0.152 0.000 0.850 5 V CB 1.231 33.173 31.823 0.197 0.000 0.987 5 V HN 0.629 nan 8.190 nan 0.000 0.436 6 V N 7.875 127.834 119.914 0.076 0.000 2.333 6 V HA 0.611 4.734 4.120 0.005 0.000 0.274 6 V C -0.462 175.674 176.094 0.069 0.000 1.028 6 V CA -0.248 62.085 62.300 0.054 0.000 0.851 6 V CB 0.507 32.347 31.823 0.028 0.000 1.000 6 V HN 0.973 nan 8.190 nan 0.000 0.456 7 Y N 4.478 124.673 120.300 -0.175 0.000 2.689 7 Y HA 0.631 5.183 4.550 0.004 0.000 0.333 7 Y C -0.767 174.929 175.900 -0.340 0.000 1.208 7 Y CA -1.976 55.928 58.100 -0.326 0.000 1.055 7 Y CB 1.464 39.857 38.460 -0.112 0.000 1.304 7 Y HN 0.468 nan 8.280 nan 0.000 0.455 8 F N 3.795 123.355 119.950 -0.650 0.000 2.435 8 F HA 0.342 4.872 4.527 0.005 0.000 0.316 8 F C -1.635 173.969 175.800 -0.326 0.000 1.220 8 F CA -1.894 55.797 58.000 -0.516 0.000 1.241 8 F CB -0.031 38.563 39.000 -0.678 0.000 1.234 8 F HN 0.198 nan 8.300 nan 0.000 0.569 9 P HA 0.139 nan 4.420 nan 0.000 0.230 9 P C -0.961 176.353 177.300 0.023 0.000 1.791 9 P CA 0.317 63.440 63.100 0.039 0.000 1.020 9 P CB -0.157 31.565 31.700 0.038 0.000 1.977 10 V N -0.909 119.031 119.914 0.044 0.000 3.188 10 V HA 0.464 4.587 4.120 0.005 0.000 0.305 10 V C 1.164 177.390 176.094 0.220 0.000 1.232 10 V CA -1.157 61.188 62.300 0.075 0.000 1.043 10 V CB 2.359 34.205 31.823 0.039 0.000 1.068 10 V HN -0.029 nan 8.190 nan 0.000 0.439 11 R N 1.341 121.932 120.500 0.150 0.000 2.051 11 R HA 0.316 4.659 4.340 0.005 0.000 0.225 11 R C 1.771 178.240 176.300 0.283 0.000 1.155 11 R CA 1.303 57.502 56.100 0.167 0.000 0.945 11 R CB -0.876 29.427 30.300 0.004 0.000 0.840 11 R HN 1.438 nan 8.270 nan 0.000 0.432 12 G N 1.403 110.355 108.800 0.253 0.000 2.684 12 G HA2 -0.420 3.543 3.960 0.005 0.000 0.342 12 G HA3 -0.420 3.543 3.960 0.005 0.000 0.342 12 G C 0.577 175.592 174.900 0.192 0.000 1.316 12 G CA 1.031 46.309 45.100 0.297 0.000 0.994 12 G HN 0.409 nan 8.290 nan 0.000 0.541 13 R N -0.779 119.821 120.500 0.166 0.000 2.339 13 R HA 0.184 4.527 4.340 0.005 0.000 0.199 13 R C 1.834 177.993 176.300 -0.235 0.000 1.018 13 R CA 0.709 56.790 56.100 -0.032 0.000 1.036 13 R CB -0.399 29.894 30.300 -0.011 0.000 0.899 13 R HN 0.384 nan 8.270 nan 0.000 0.473 14 C N -1.221 117.902 119.300 -0.295 0.000 3.070 14 C HA 0.303 4.766 4.460 0.005 0.000 0.280 14 C C 2.408 177.345 174.990 -0.088 0.000 1.264 14 C CA -0.208 58.625 59.018 -0.308 0.000 1.690 14 C CB 0.140 27.610 27.740 -0.450 0.000 2.049 14 C HN 0.552 nan 8.230 nan 0.000 0.636 15 A N 1.326 124.168 122.820 0.036 0.000 1.883 15 A HA -0.035 4.288 4.320 0.005 0.000 0.217 15 A C 2.348 179.991 177.584 0.097 0.000 1.186 15 A CA 2.266 54.401 52.037 0.163 0.000 0.624 15 A CB -0.877 18.245 19.000 0.203 0.000 0.822 15 A HN 0.553 nan 8.150 nan 0.000 0.444 16 A N 0.274 123.103 122.820 0.016 0.000 1.858 16 A HA -0.023 4.300 4.320 0.005 0.000 0.216 16 A C 2.150 179.631 177.584 -0.171 0.000 1.190 16 A CA 1.838 53.866 52.037 -0.015 0.000 0.617 16 A CB -0.918 18.084 19.000 0.002 0.000 0.827 16 A HN 1.080 nan 8.150 nan 0.000 0.443 17 L N -1.869 119.196 121.223 -0.263 0.000 2.131 17 L HA -0.015 4.328 4.340 0.005 0.000 0.210 17 L C 2.184 178.692 176.870 -0.603 0.000 1.092 17 L CA 2.015 56.586 54.840 -0.449 0.000 0.759 17 L CB -0.674 41.083 42.059 -0.503 0.000 0.903 17 L HN 0.184 nan 8.230 nan 0.000 0.435 18 R N -0.234 119.973 120.500 -0.489 0.000 2.075 18 R HA 0.045 4.388 4.340 0.005 0.000 0.232 18 R C 2.310 178.146 176.300 -0.773 0.000 1.126 18 R CA 1.862 57.564 56.100 -0.663 0.000 0.963 18 R CB -0.436 29.801 30.300 -0.105 0.000 0.858 18 R HN 0.409 nan 8.270 nan 0.000 0.435 19 M N 0.470 119.806 119.600 -0.441 0.000 2.117 19 M HA -0.177 4.305 4.480 0.005 0.000 0.262 19 M C 2.393 178.288 176.300 -0.675 0.000 1.065 19 M CA 1.499 56.566 55.300 -0.389 0.000 1.114 19 M CB -0.377 32.221 32.600 -0.002 0.000 1.361 19 M HN 0.235 nan 8.290 nan 0.000 0.408 20 L N 0.793 121.429 121.223 -0.978 0.000 1.989 20 L HA -0.243 4.100 4.340 0.005 0.000 0.211 20 L C 2.293 178.677 176.870 -0.809 0.000 1.071 20 L CA 1.512 55.500 54.840 -1.421 0.000 0.749 20 L CB -0.257 41.157 42.059 -1.075 0.000 0.890 20 L HN 0.261 nan 8.230 nan 0.000 0.431 21 L N -0.263 120.514 121.223 -0.743 0.000 2.012 21 L HA -0.232 4.111 4.340 0.005 0.000 0.210 21 L C 2.852 179.549 176.870 -0.288 0.000 1.073 21 L CA 1.294 55.791 54.840 -0.573 0.000 0.748 21 L CB -0.888 40.586 42.059 -0.975 0.000 0.891 21 L HN 0.406 nan 8.230 nan 0.000 0.431 22 A N -0.082 122.518 122.820 -0.367 0.000 1.858 22 A HA -0.295 4.028 4.320 0.005 0.000 0.216 22 A C 1.987 179.517 177.584 -0.090 0.000 1.190 22 A CA 2.160 54.112 52.037 -0.142 0.000 0.617 22 A CB -0.759 17.947 19.000 -0.490 0.000 0.827 22 A HN 0.422 nan 8.150 nan 0.000 0.443 23 D N -1.129 119.179 120.400 -0.153 0.000 2.263 23 D HA -0.107 4.536 4.640 0.005 0.000 0.208 23 D C 1.682 177.977 176.300 -0.009 0.000 0.971 23 D CA 0.921 54.909 54.000 -0.019 0.000 0.867 23 D CB 0.026 40.889 40.800 0.105 0.000 0.929 23 D HN 0.311 nan 8.370 nan 0.000 0.492 24 Q N -0.657 119.096 119.800 -0.079 0.000 2.320 24 Q HA 0.214 4.557 4.340 0.005 0.000 0.201 24 Q C 1.191 177.197 176.000 0.010 0.000 0.910 24 Q CA 0.578 56.360 55.803 -0.035 0.000 0.946 24 Q CB 0.561 29.247 28.738 -0.088 0.000 1.062 24 Q HN 0.353 nan 8.270 nan 0.000 0.503 25 G N 1.571 110.387 108.800 0.028 0.000 2.225 25 G HA2 -0.243 3.720 3.960 0.005 0.000 0.267 25 G HA3 -0.243 3.720 3.960 0.005 0.000 0.267 25 G C 0.086 175.046 174.900 0.099 0.000 1.024 25 G CA 0.208 45.346 45.100 0.062 0.000 0.784 25 G HN 0.193 nan 8.290 nan 0.000 0.507 26 Q N -0.193 119.691 119.800 0.140 0.000 2.221 26 Q HA 0.650 4.993 4.340 0.005 0.000 0.242 26 Q C 0.104 176.319 176.000 0.360 0.000 0.940 26 Q CA -0.204 55.743 55.803 0.240 0.000 0.896 26 Q CB 1.696 30.598 28.738 0.273 0.000 1.226 26 Q HN 0.260 nan 8.270 nan 0.000 0.463 27 S N 1.215 117.121 115.700 0.345 0.000 2.501 27 S HA 0.738 5.211 4.470 0.005 0.000 0.301 27 S C -0.931 173.949 174.600 0.467 0.000 1.096 27 S CA -0.779 57.589 58.200 0.281 0.000 1.063 27 S CB 0.776 64.031 63.200 0.091 0.000 1.042 27 S HN 0.576 nan 8.310 nan 0.000 0.494 28 W N 1.561 122.919 121.300 0.097 0.000 3.074 28 W HA 0.782 5.445 4.660 0.005 0.000 0.332 28 W C -1.529 175.023 176.519 0.055 0.000 1.253 28 W CA -1.068 56.343 57.345 0.110 0.000 1.180 28 W CB 0.643 30.197 29.460 0.156 0.000 1.445 28 W HN 0.456 nan 8.180 nan 0.000 0.573 29 K N 1.694 122.212 120.400 0.196 0.000 2.206 29 K HA 0.340 4.663 4.320 0.005 0.000 0.264 29 K C -0.710 176.000 176.600 0.182 0.000 0.967 29 K CA -0.191 56.129 56.287 0.055 0.000 0.844 29 K CB 1.338 33.861 32.500 0.037 0.000 1.099 29 K HN 0.397 nan 8.250 nan 0.000 0.441 30 E N 2.922 123.181 120.200 0.097 0.000 2.115 30 E HA 0.106 4.459 4.350 0.005 0.000 0.282 30 E C -0.964 175.701 176.600 0.108 0.000 0.987 30 E CA -0.481 56.028 56.400 0.181 0.000 0.797 30 E CB 1.639 31.440 29.700 0.168 0.000 1.086 30 E HN 0.473 nan 8.360 nan 0.000 0.397 31 E N 2.630 122.896 120.200 0.109 0.000 2.063 31 E HA 0.209 4.562 4.350 0.005 0.000 0.265 31 E C -1.152 175.488 176.600 0.067 0.000 0.919 31 E CA -0.629 55.812 56.400 0.068 0.000 0.756 31 E CB 0.764 30.494 29.700 0.050 0.000 1.120 31 E HN 0.095 nan 8.360 nan 0.000 0.414 32 V N 4.844 124.795 119.914 0.061 0.000 2.530 32 V HA 0.236 4.359 4.120 0.005 0.000 0.282 32 V C -0.099 176.017 176.094 0.036 0.000 1.048 32 V CA -0.610 61.720 62.300 0.051 0.000 0.997 32 V CB 1.401 33.259 31.823 0.059 0.000 0.987 32 V HN 0.455 nan 8.190 nan 0.000 0.477 33 V N 4.904 124.816 119.914 -0.004 0.000 2.357 33 V HA 0.351 4.474 4.120 0.005 0.000 0.284 33 V C 0.555 176.736 176.094 0.146 0.000 1.018 33 V CA -0.529 61.791 62.300 0.034 0.000 0.841 33 V CB 1.726 33.486 31.823 -0.104 0.000 0.991 33 V HN 1.046 nan 8.190 nan 0.000 0.437 34 T N 1.607 116.261 114.554 0.165 0.000 2.868 34 T HA 0.242 4.595 4.350 0.005 0.000 0.292 34 T C 1.275 176.122 174.700 0.245 0.000 1.028 34 T CA 0.081 62.283 62.100 0.170 0.000 1.059 34 T CB 1.738 70.674 68.868 0.112 0.000 0.991 34 T HN 0.312 nan 8.240 nan 0.000 0.531 35 V N 1.319 121.332 119.914 0.164 0.000 2.490 35 V HA -0.139 3.984 4.120 0.005 0.000 0.250 35 V C 2.307 178.521 176.094 0.200 0.000 1.061 35 V CA 2.246 64.638 62.300 0.154 0.000 1.064 35 V CB -0.980 30.859 31.823 0.026 0.000 0.670 35 V HN 0.964 nan 8.190 nan 0.000 0.461 36 E N 0.033 120.318 120.200 0.142 0.000 2.047 36 E HA -0.145 4.207 4.350 0.005 0.000 0.191 36 E C 2.256 178.939 176.600 0.139 0.000 0.987 36 E CA 1.944 58.412 56.400 0.114 0.000 0.799 36 E CB -0.711 29.035 29.700 0.076 0.000 0.752 36 E HN 0.623 nan 8.360 nan 0.000 0.449 37 T N 0.377 115.033 114.554 0.171 0.000 2.788 37 T HA -0.175 4.178 4.350 0.005 0.000 0.268 37 T C 1.272 176.115 174.700 0.239 0.000 1.044 37 T CA 1.005 63.209 62.100 0.173 0.000 1.139 37 T CB -0.330 68.644 68.868 0.177 0.000 0.867 37 T HN 0.385 nan 8.240 nan 0.000 0.454 38 W N 1.805 123.176 121.300 0.118 0.000 2.381 38 W HA -0.107 4.555 4.660 0.003 0.000 0.301 38 W C 1.973 178.547 176.519 0.091 0.000 1.205 38 W CA 0.892 58.328 57.345 0.152 0.000 1.285 38 W CB -0.151 29.488 29.460 0.299 0.000 1.133 38 W HN 0.341 nan 8.180 nan 0.000 0.521 39 Q N 0.070 119.965 119.800 0.159 0.000 2.291 39 Q HA -0.230 4.112 4.340 0.005 0.000 0.206 39 Q C 2.039 178.008 176.000 -0.051 0.000 0.976 39 Q CA 1.184 56.999 55.803 0.020 0.000 0.875 39 Q CB -0.365 28.412 28.738 0.064 0.000 0.927 39 Q HN 0.294 nan 8.270 nan 0.000 0.450 40 E N -0.179 120.003 120.200 -0.031 0.000 2.153 40 E HA -0.189 4.164 4.350 0.005 0.000 0.194 40 E C 1.344 177.880 176.600 -0.108 0.000 0.988 40 E CA 1.345 57.718 56.400 -0.045 0.000 0.811 40 E CB 0.035 29.729 29.700 -0.010 0.000 0.746 40 E HN 0.486 nan 8.360 nan 0.000 0.466 41 G N -0.404 108.271 108.800 -0.209 0.000 2.284 41 G HA2 -0.337 3.626 3.960 0.005 0.000 0.230 41 G HA3 -0.337 3.626 3.960 0.005 0.000 0.230 41 G C 1.393 176.149 174.900 -0.240 0.000 1.021 41 G CA 0.802 45.740 45.100 -0.270 0.000 0.619 41 G HN 0.357 nan 8.290 nan 0.000 0.510 42 S N 0.479 116.089 115.700 -0.150 0.000 2.354 42 S HA -0.029 4.444 4.470 0.005 0.000 0.219 42 S C 2.225 176.761 174.600 -0.107 0.000 1.035 42 S CA 1.445 59.585 58.200 -0.100 0.000 1.037 42 S CB -0.473 62.698 63.200 -0.048 0.000 0.956 42 S HN 0.467 nan 8.310 nan 0.000 0.428 43 L N 1.667 122.839 121.223 -0.084 0.000 1.990 43 L HA -0.246 4.096 4.340 0.005 0.000 0.213 43 L C 2.657 179.469 176.870 -0.098 0.000 1.072 43 L CA 1.903 56.740 54.840 -0.006 0.000 0.755 43 L CB -0.483 41.665 42.059 0.148 0.000 0.889 43 L HN 0.365 nan 8.230 nan 0.000 0.432 44 K N -0.345 119.752 120.400 -0.505 0.000 2.044 44 K HA -0.253 4.070 4.320 0.005 0.000 0.210 44 K C 1.883 178.342 176.600 -0.235 0.000 1.049 44 K CA 1.760 57.658 56.287 -0.648 0.000 0.927 44 K CB -0.165 31.628 32.500 -1.179 0.000 0.713 44 K HN 0.440 nan 8.250 nan 0.000 0.443 45 A N 0.660 123.352 122.820 -0.214 0.000 2.019 45 A HA -0.126 4.197 4.320 0.005 0.000 0.219 45 A C 2.008 179.537 177.584 -0.092 0.000 1.164 45 A CA 1.998 53.958 52.037 -0.129 0.000 0.644 45 A CB -0.484 18.448 19.000 -0.113 0.000 0.805 45 A HN 0.577 nan 8.150 nan 0.000 0.449 46 S N -1.785 113.876 115.700 -0.065 0.000 2.496 46 S HA 0.027 4.500 4.470 0.005 0.000 0.224 46 S C 0.675 175.248 174.600 -0.044 0.000 0.996 46 S CA 0.183 58.366 58.200 -0.028 0.000 0.927 46 S CB -1.010 62.203 63.200 0.022 0.000 0.774 46 S HN 0.424 nan 8.310 nan 0.000 0.524 47 C N 2.831 122.092 119.300 -0.065 0.000 2.585 47 C HA 0.346 4.809 4.460 0.005 0.000 0.406 47 C C 1.910 176.566 174.990 -0.556 0.000 1.312 47 C CA -0.708 58.142 59.018 -0.280 0.000 1.924 47 C CB -0.023 27.735 27.740 0.029 0.000 2.578 47 C HN 0.631 nan 8.230 nan 0.000 0.580 48 L N 3.753 124.277 121.223 -1.165 0.000 2.010 48 L HA -0.193 4.150 4.340 0.005 0.000 0.219 48 L C 1.249 177.696 176.870 -0.704 0.000 1.077 48 L CA 2.370 56.669 54.840 -0.902 0.000 0.773 48 L CB -0.596 40.806 42.059 -1.095 0.000 0.892 48 L HN 0.793 nan 8.230 nan 0.000 0.436 49 Y N -0.415 119.717 120.300 -0.280 0.000 2.681 49 Y HA 0.487 5.039 4.550 0.002 0.000 0.267 49 Y C 1.588 177.476 175.900 -0.020 0.000 1.166 49 Y CA -0.315 57.730 58.100 -0.093 0.000 1.209 49 Y CB -0.186 38.256 38.460 -0.031 0.000 1.161 49 Y HN 0.250 nan 8.280 nan 0.000 0.534 50 G N 0.642 109.471 108.800 0.048 0.000 2.225 50 G HA2 -0.267 3.696 3.960 0.005 0.000 0.267 50 G HA3 -0.267 3.696 3.960 0.005 0.000 0.267 50 G C 0.014 175.148 174.900 0.391 0.000 1.024 50 G CA 0.401 45.587 45.100 0.144 0.000 0.784 50 G HN 0.432 nan 8.290 nan 0.000 0.507 51 Q N -1.634 118.396 119.800 0.382 0.000 2.553 51 Q HA 0.779 5.122 4.340 0.005 0.000 0.293 51 Q C -0.216 175.983 176.000 0.332 0.000 1.038 51 Q CA -1.017 55.037 55.803 0.418 0.000 0.777 51 Q CB 1.886 30.800 28.738 0.294 0.000 1.487 51 Q HN 0.225 nan 8.270 nan 0.000 0.426 52 L N 1.338 122.654 121.223 0.156 0.000 2.313 52 L HA 0.633 4.976 4.340 0.005 0.000 0.268 52 L C -2.131 174.872 176.870 0.221 0.000 1.010 52 L CA -2.078 52.828 54.840 0.110 0.000 0.814 52 L CB 1.425 43.309 42.059 -0.291 0.000 1.304 52 L HN 0.459 nan 8.230 nan 0.000 0.441 53 P HA 0.116 nan 4.420 nan 0.000 0.272 53 P C -1.502 175.854 177.300 0.094 0.000 1.230 53 P CA -0.380 62.739 63.100 0.030 0.000 0.788 53 P CB 1.230 32.773 31.700 -0.261 0.000 0.949 54 K N 1.314 121.743 120.400 0.048 0.000 2.324 54 K HA 0.508 4.831 4.320 0.005 0.000 0.253 54 K C -1.852 174.728 176.600 -0.033 0.000 0.932 54 K CA -0.694 55.541 56.287 -0.087 0.000 0.799 54 K CB 1.115 33.605 32.500 -0.018 0.000 1.154 54 K HN 0.350 nan 8.250 nan 0.000 0.425 55 F N 2.391 122.160 119.950 -0.301 0.000 2.565 55 F HA 0.375 4.904 4.527 0.004 0.000 0.313 55 F C -1.247 174.446 175.800 -0.177 0.000 1.091 55 F CA -0.369 57.512 58.000 -0.197 0.000 0.915 55 F CB 2.204 41.083 39.000 -0.201 0.000 1.208 55 F HN 0.493 nan 8.300 nan 0.000 0.453 56 Q N 3.832 123.213 119.800 -0.698 0.000 2.321 56 Q HA 0.276 4.619 4.340 0.005 0.000 0.270 56 Q C -1.860 173.842 176.000 -0.497 0.000 1.032 56 Q CA -0.885 54.656 55.803 -0.436 0.000 0.784 56 Q CB 2.419 30.998 28.738 -0.265 0.000 1.264 56 Q HN 0.475 nan 8.270 nan 0.000 0.448 57 D N 2.147 122.443 120.400 -0.174 0.000 2.404 57 D HA 0.409 5.052 4.640 0.005 0.000 0.267 57 D C 0.532 176.820 176.300 -0.021 0.000 1.194 57 D CA 0.619 54.639 54.000 0.034 0.000 0.910 57 D CB 0.513 41.538 40.800 0.375 0.000 1.090 57 D HN 0.761 nan 8.370 nan 0.000 0.511 58 G N 4.209 112.959 108.800 -0.084 0.000 2.514 58 G HA2 -0.279 3.684 3.960 0.005 0.000 0.265 58 G HA3 -0.279 3.684 3.960 0.005 0.000 0.265 58 G C 0.503 175.367 174.900 -0.061 0.000 1.150 58 G CA 0.330 45.390 45.100 -0.066 0.000 0.959 58 G HN 0.543 nan 8.290 nan 0.000 0.556 59 D N 0.358 120.734 120.400 -0.041 0.000 2.342 59 D HA 0.291 4.934 4.640 0.005 0.000 0.221 59 D C 1.004 177.282 176.300 -0.038 0.000 1.101 59 D CA -0.015 53.962 54.000 -0.039 0.000 0.837 59 D CB 0.239 41.023 40.800 -0.026 0.000 0.938 59 D HN 0.556 nan 8.370 nan 0.000 0.508 60 L N 1.602 122.801 121.223 -0.040 0.000 2.278 60 L HA 0.331 4.674 4.340 0.005 0.000 0.287 60 L C -0.698 176.123 176.870 -0.081 0.000 1.072 60 L CA 0.215 55.026 54.840 -0.048 0.000 0.819 60 L CB 1.151 43.185 42.059 -0.042 0.000 1.176 60 L HN -0.222 nan 8.230 nan 0.000 0.435 61 T N 6.902 121.404 114.554 -0.087 0.000 2.749 61 T HA 0.584 4.937 4.350 0.005 0.000 0.287 61 T C -0.177 174.408 174.700 -0.191 0.000 0.970 61 T CA -0.279 61.729 62.100 -0.152 0.000 0.980 61 T CB 0.577 69.370 68.868 -0.124 0.000 0.924 61 T HN 0.449 nan 8.240 nan 0.000 0.456 62 L N 3.081 124.153 121.223 -0.252 0.000 2.341 62 L HA 0.686 5.029 4.340 0.005 0.000 0.267 62 L C -1.122 175.503 176.870 -0.407 0.000 1.009 62 L CA -1.182 53.534 54.840 -0.206 0.000 0.819 62 L CB 1.624 43.623 42.059 -0.100 0.000 1.323 62 L HN 0.582 nan 8.230 nan 0.000 0.425 63 Y N -0.089 120.251 120.300 0.066 0.000 2.602 63 Y HA 0.529 5.083 4.550 0.008 0.000 0.342 63 Y C -0.711 175.252 175.900 0.105 0.000 1.029 63 Y CA -0.792 57.371 58.100 0.106 0.000 1.080 63 Y CB 1.736 40.284 38.460 0.147 0.000 1.284 63 Y HN 0.435 nan 8.280 nan 0.000 0.485 64 Q N 0.176 120.127 119.800 0.252 0.000 2.375 64 Q HA -0.125 4.218 4.340 0.005 0.000 0.245 64 Q C 0.841 176.837 176.000 -0.007 0.000 1.129 64 Q CA 0.548 56.422 55.803 0.117 0.000 0.513 64 Q CB -0.945 27.865 28.738 0.119 0.000 0.631 64 Q HN 0.995 nan 8.270 nan 0.000 0.320 65 S N 1.289 116.963 115.700 -0.044 0.000 2.374 65 S HA -0.202 4.271 4.470 0.005 0.000 0.227 65 S C 1.157 175.666 174.600 -0.151 0.000 1.037 65 S CA 1.584 59.707 58.200 -0.128 0.000 1.024 65 S CB 0.021 63.153 63.200 -0.114 0.000 0.861 65 S HN 0.636 nan 8.310 nan 0.000 0.456 66 N N 1.121 119.764 118.700 -0.095 0.000 2.331 66 N HA -0.003 4.740 4.740 0.005 0.000 0.180 66 N C 1.635 177.041 175.510 -0.172 0.000 1.019 66 N CA 1.472 54.455 53.050 -0.111 0.000 0.881 66 N CB -0.788 37.677 38.487 -0.036 0.000 0.972 66 N HN 0.516 nan 8.380 nan 0.000 0.435 67 T N 1.634 116.116 114.554 -0.121 0.000 2.821 67 T HA 0.083 4.436 4.350 0.005 0.000 0.267 67 T C 2.111 176.697 174.700 -0.189 0.000 1.046 67 T CA 0.469 62.503 62.100 -0.110 0.000 1.139 67 T CB 0.038 68.888 68.868 -0.030 0.000 0.871 67 T HN 0.156 nan 8.240 nan 0.000 0.454 68 I N 0.686 121.096 120.570 -0.267 0.000 2.202 68 I HA -0.124 4.048 4.170 0.005 0.000 0.242 68 I C 2.246 178.074 176.117 -0.482 0.000 1.091 68 I CA 1.137 62.164 61.300 -0.454 0.000 1.368 68 I CB -0.388 37.227 38.000 -0.641 0.000 1.058 68 I HN 0.189 nan 8.210 nan 0.000 0.410 69 L N 0.217 121.172 121.223 -0.448 0.000 2.012 69 L HA -0.214 4.129 4.340 0.005 0.000 0.210 69 L C 2.809 179.199 176.870 -0.800 0.000 1.073 69 L CA 1.532 56.074 54.840 -0.497 0.000 0.748 69 L CB -0.542 41.320 42.059 -0.328 0.000 0.891 69 L HN 0.174 nan 8.230 nan 0.000 0.431 70 R N -1.331 118.637 120.500 -0.887 0.000 2.115 70 R HA -0.192 4.151 4.340 0.005 0.000 0.230 70 R C 2.273 178.366 176.300 -0.345 0.000 1.111 70 R CA 1.326 56.858 56.100 -0.946 0.000 0.976 70 R CB -0.459 29.550 30.300 -0.485 0.000 0.870 70 R HN 0.404 nan 8.270 nan 0.000 0.445 71 H N 0.655 119.535 119.070 -0.317 0.000 2.326 71 H HA -0.076 4.483 4.556 0.005 0.000 0.301 71 H C 1.693 176.925 175.328 -0.159 0.000 1.081 71 H CA 1.389 57.334 56.048 -0.171 0.000 1.334 71 H CB -0.002 29.664 29.762 -0.160 0.000 1.385 71 H HN -0.032 nan 8.280 nan 0.000 0.504 72 L N 0.237 121.242 121.223 -0.363 0.000 2.093 72 L HA 0.018 4.361 4.340 0.005 0.000 0.208 72 L C 2.777 179.505 176.870 -0.236 0.000 1.085 72 L CA 1.821 56.437 54.840 -0.373 0.000 0.755 72 L CB -1.443 40.354 42.059 -0.437 0.000 0.904 72 L HN 0.572 nan 8.230 nan 0.000 0.435 73 G N -1.335 107.333 108.800 -0.220 0.000 2.422 73 G HA2 -0.299 3.664 3.960 0.005 0.000 0.218 73 G HA3 -0.299 3.664 3.960 0.005 0.000 0.218 73 G C 1.967 176.949 174.900 0.137 0.000 1.146 73 G CA 0.786 45.882 45.100 -0.006 0.000 0.769 73 G HN 0.261 nan 8.290 nan 0.000 0.547 74 R N -0.017 120.555 120.500 0.120 0.000 2.057 74 R HA -0.031 4.312 4.340 0.005 0.000 0.229 74 R C 3.101 179.400 176.300 -0.002 0.000 1.136 74 R CA 1.893 58.072 56.100 0.132 0.000 0.952 74 R CB -0.428 29.919 30.300 0.077 0.000 0.848 74 R HN 0.464 nan 8.270 nan 0.000 0.430 75 T N -1.461 113.018 114.554 -0.124 0.000 2.904 75 T HA -0.052 4.301 4.350 0.005 0.000 0.267 75 T C 1.343 176.017 174.700 -0.044 0.000 1.059 75 T CA 0.767 62.800 62.100 -0.111 0.000 1.137 75 T CB 0.024 68.762 68.868 -0.215 0.000 0.879 75 T HN 0.035 nan 8.240 nan 0.000 0.467 76 L N 1.224 122.420 121.223 -0.046 0.000 2.628 76 L HA 0.495 4.838 4.340 0.005 0.000 0.229 76 L C 1.708 178.584 176.870 0.010 0.000 1.137 76 L CA 0.349 55.180 54.840 -0.015 0.000 0.909 76 L CB -0.646 41.387 42.059 -0.043 0.000 1.137 76 L HN 0.609 nan 8.230 nan 0.000 0.470 77 G N 0.615 109.434 108.800 0.031 0.000 2.272 77 G HA2 -0.267 3.696 3.960 0.005 0.000 0.280 77 G HA3 -0.267 3.696 3.960 0.005 0.000 0.280 77 G C 0.343 175.279 174.900 0.060 0.000 1.067 77 G CA 0.381 45.511 45.100 0.051 0.000 0.902 77 G HN 0.348 nan 8.290 nan 0.000 0.500 78 L N -1.027 120.256 121.223 0.099 0.000 3.168 78 L HA 0.402 4.745 4.340 0.005 0.000 0.277 78 L C 0.399 177.363 176.870 0.157 0.000 1.308 78 L CA -0.589 54.299 54.840 0.080 0.000 0.976 78 L CB 0.328 42.442 42.059 0.091 0.000 1.383 78 L HN 0.190 nan 8.230 nan 0.000 0.572 79 Y N 1.157 121.507 120.300 0.084 0.000 2.696 79 Y HA 0.528 5.081 4.550 0.005 0.000 0.255 79 Y C 0.952 176.877 175.900 0.041 0.000 1.103 79 Y CA -0.515 57.659 58.100 0.123 0.000 1.126 79 Y CB 0.684 39.246 38.460 0.169 0.000 1.197 79 Y HN 0.307 nan 8.280 nan 0.000 0.574 80 G N 1.355 110.257 108.800 0.171 0.000 2.795 80 G HA2 -0.291 3.672 3.960 0.005 0.000 0.664 80 G HA3 -0.291 3.672 3.960 0.005 0.000 0.664 80 G C 0.692 175.634 174.900 0.071 0.000 1.381 80 G CA -0.091 45.069 45.100 0.099 0.000 0.853 80 G HN 0.439 nan 8.290 nan 0.000 0.545 81 K N -0.442 119.983 120.400 0.043 0.000 2.323 81 K HA 0.322 4.645 4.320 0.005 0.000 0.197 81 K C 0.545 177.154 176.600 0.016 0.000 1.043 81 K CA 1.408 57.712 56.287 0.027 0.000 0.997 81 K CB 0.277 32.790 32.500 0.023 0.000 0.807 81 K HN 0.873 nan 8.250 nan 0.000 0.497 82 D N -1.138 119.271 120.400 0.015 0.000 2.677 82 D HA 0.029 4.672 4.640 0.005 0.000 0.298 82 D C 0.358 176.654 176.300 -0.007 0.000 1.250 82 D CA -0.835 53.164 54.000 -0.001 0.000 0.888 82 D CB 0.738 41.539 40.800 0.002 0.000 1.397 82 D HN -0.128 nan 8.370 nan 0.000 0.461 83 Q N -0.680 119.108 119.800 -0.019 0.000 2.077 83 Q HA -0.299 4.044 4.340 0.005 0.000 0.206 83 Q C 1.829 177.828 176.000 -0.001 0.000 0.989 83 Q CA 2.140 57.929 55.803 -0.024 0.000 0.853 83 Q CB -0.122 28.602 28.738 -0.023 0.000 0.907 83 Q HN 0.641 nan 8.270 nan 0.000 0.418 84 Q N 0.768 120.572 119.800 0.006 0.000 2.061 84 Q HA -0.225 4.118 4.340 0.005 0.000 0.204 84 Q C 1.735 177.751 176.000 0.027 0.000 0.984 84 Q CA 1.557 57.368 55.803 0.014 0.000 0.846 84 Q CB 0.096 28.840 28.738 0.010 0.000 0.902 84 Q HN 0.402 nan 8.270 nan 0.000 0.421 85 E N -0.046 120.173 120.200 0.031 0.000 2.110 85 E HA -0.184 4.169 4.350 0.005 0.000 0.193 85 E C 1.963 178.616 176.600 0.088 0.000 0.988 85 E CA 0.780 57.207 56.400 0.046 0.000 0.804 85 E CB -0.150 29.577 29.700 0.045 0.000 0.745 85 E HN 0.498 nan 8.360 nan 0.000 0.458 86 A N 1.780 124.660 122.820 0.101 0.000 1.908 86 A HA -0.146 4.177 4.320 0.005 0.000 0.218 86 A C 2.433 180.148 177.584 0.217 0.000 1.181 86 A CA 1.778 53.933 52.037 0.197 0.000 0.627 86 A CB -0.583 18.389 19.000 -0.047 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.445 87 A N -0.288 122.597 122.820 0.107 0.000 1.902 87 A HA -0.014 4.309 4.320 0.005 0.000 0.217 87 A C 2.147 179.777 177.584 0.077 0.000 1.181 87 A CA 1.455 53.547 52.037 0.091 0.000 0.623 87 A CB -0.573 18.456 19.000 0.048 0.000 0.818 87 A HN 0.482 nan 8.150 nan 0.000 0.443 88 L N -0.601 120.654 121.223 0.053 0.000 2.093 88 L HA -0.133 4.210 4.340 0.005 0.000 0.208 88 L C 2.456 179.326 176.870 -0.001 0.000 1.085 88 L CA 0.845 55.697 54.840 0.020 0.000 0.755 88 L CB -0.577 41.488 42.059 0.009 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 V N -0.324 119.591 119.914 0.001 0.000 2.358 89 V HA -0.262 3.861 4.120 0.005 0.000 0.246 89 V C 2.130 178.149 176.094 -0.125 0.000 1.047 89 V CA 1.749 63.965 62.300 -0.141 0.000 1.035 89 V CB -0.458 31.240 31.823 -0.208 0.000 0.658 89 V HN 0.416 nan 8.190 nan 0.000 0.452 90 D N -0.490 119.959 120.400 0.081 0.000 2.097 90 D HA -0.203 4.440 4.640 0.005 0.000 0.195 90 D C 2.071 178.419 176.300 0.080 0.000 0.989 90 D CA 1.578 55.670 54.000 0.153 0.000 0.827 90 D CB -0.253 40.678 40.800 0.218 0.000 0.966 90 D HN 0.383 nan 8.370 nan 0.000 0.456 91 M N 0.461 120.092 119.600 0.052 0.000 2.149 91 M HA -0.182 4.301 4.480 0.005 0.000 0.261 91 M C 1.859 178.177 176.300 0.031 0.000 1.064 91 M CA 1.227 56.546 55.300 0.031 0.000 1.102 91 M CB 0.144 32.750 32.600 0.010 0.000 1.369 91 M HN -0.145 nan 8.290 nan 0.000 0.408 92 V N 0.578 120.502 119.914 0.017 0.000 2.323 92 V HA -0.244 3.878 4.120 0.005 0.000 0.244 92 V C 1.990 178.133 176.094 0.083 0.000 1.041 92 V CA 2.183 64.520 62.300 0.062 0.000 1.025 92 V CB -1.043 30.775 31.823 -0.009 0.000 0.656 92 V HN 0.558 nan 8.190 nan 0.000 0.451 93 N N 0.339 119.044 118.700 0.008 0.000 2.166 93 N HA -0.180 4.563 4.740 0.005 0.000 0.186 93 N C 1.459 177.030 175.510 0.101 0.000 1.019 93 N CA 1.487 54.570 53.050 0.055 0.000 0.856 93 N CB -0.162 38.417 38.487 0.153 0.000 0.993 93 N HN 0.419 nan 8.380 nan 0.000 0.426 94 D N -1.015 119.444 120.400 0.099 0.000 2.144 94 D HA -0.038 4.605 4.640 0.005 0.000 0.200 94 D C 1.836 178.197 176.300 0.102 0.000 0.978 94 D CA 1.159 55.213 54.000 0.091 0.000 0.833 94 D CB -0.733 40.111 40.800 0.073 0.000 0.961 94 D HN 0.426 nan 8.370 nan 0.000 0.470 95 G N 0.569 109.446 108.800 0.128 0.000 2.402 95 G HA2 -0.178 3.785 3.960 0.005 0.000 0.216 95 G HA3 -0.178 3.785 3.960 0.005 0.000 0.216 95 G C 1.853 176.933 174.900 0.300 0.000 1.162 95 G CA 0.567 45.776 45.100 0.181 0.000 0.777 95 G HN 0.221 nan 8.290 nan 0.000 0.539 96 V N 0.938 120.997 119.914 0.242 0.000 2.295 96 V HA -0.165 3.958 4.120 0.005 0.000 0.246 96 V C 2.688 178.834 176.094 0.086 0.000 1.049 96 V CA 2.329 64.671 62.300 0.070 0.000 1.024 96 V CB -0.288 31.501 31.823 -0.058 0.000 0.648 96 V HN 0.489 nan 8.190 nan 0.000 0.447 97 E N 0.764 121.020 120.200 0.094 0.000 2.058 97 E HA -0.245 4.108 4.350 0.005 0.000 0.194 97 E C 1.770 178.436 176.600 0.111 0.000 0.997 97 E CA 1.895 58.350 56.400 0.092 0.000 0.801 97 E CB -0.442 29.305 29.700 0.079 0.000 0.746 97 E HN 0.590 nan 8.360 nan 0.000 0.450 98 D N -0.284 120.184 120.400 0.112 0.000 2.104 98 D HA -0.166 4.477 4.640 0.005 0.000 0.194 98 D C 1.874 178.261 176.300 0.144 0.000 0.994 98 D CA 1.166 55.232 54.000 0.111 0.000 0.830 98 D CB -0.410 40.443 40.800 0.088 0.000 0.959 98 D HN 0.232 nan 8.370 nan 0.000 0.452 99 L N 0.755 122.076 121.223 0.163 0.000 2.093 99 L HA -0.042 4.301 4.340 0.005 0.000 0.208 99 L C 2.202 179.244 176.870 0.286 0.000 1.085 99 L CA 1.469 56.428 54.840 0.199 0.000 0.755 99 L CB -0.381 41.772 42.059 0.157 0.000 0.904 99 L HN -0.119 nan 8.230 nan 0.000 0.435 100 R N -1.373 119.261 120.500 0.224 0.000 2.081 100 R HA -0.190 4.153 4.340 0.005 0.000 0.235 100 R C 2.343 178.828 176.300 0.308 0.000 1.131 100 R CA 1.960 58.215 56.100 0.257 0.000 0.960 100 R CB -0.658 29.736 30.300 0.156 0.000 0.856 100 R HN 0.505 nan 8.270 nan 0.000 0.436 101 C N 0.804 120.241 119.300 0.228 0.000 2.425 101 C HA -0.052 4.411 4.460 0.005 0.000 0.277 101 C C 2.390 177.522 174.990 0.237 0.000 1.280 101 C CA 0.889 60.028 59.018 0.202 0.000 1.744 101 C CB -0.605 27.220 27.740 0.141 0.000 1.989 101 C HN 0.519 nan 8.230 nan 0.000 0.491 102 K N -0.537 120.034 120.400 0.284 0.000 2.097 102 K HA -0.167 4.156 4.320 0.005 0.000 0.205 102 K C 1.939 178.805 176.600 0.445 0.000 1.050 102 K CA 1.537 58.034 56.287 0.350 0.000 0.938 102 K CB -0.394 32.319 32.500 0.355 0.000 0.718 102 K HN 0.651 nan 8.250 nan 0.000 0.442 103 Y N 1.844 122.354 120.300 0.351 0.000 2.145 103 Y HA -0.188 4.365 4.550 0.006 0.000 0.286 103 Y C 1.877 177.804 175.900 0.045 0.000 1.145 103 Y CA 1.363 59.547 58.100 0.138 0.000 1.148 103 Y CB -0.163 38.413 38.460 0.193 0.000 0.981 103 Y HN -0.082 nan 8.280 nan 0.000 0.507 104 I N -0.746 119.969 120.570 0.242 0.000 2.286 104 I HA -0.328 3.845 4.170 0.005 0.000 0.248 104 I C 2.769 178.981 176.117 0.157 0.000 1.115 104 I CA 1.659 63.088 61.300 0.216 0.000 1.392 104 I CB -0.614 37.570 38.000 0.306 0.000 1.065 104 I HN 0.270 nan 8.210 nan 0.000 0.418 105 S N 0.985 116.762 115.700 0.128 0.000 2.368 105 S HA -0.190 4.283 4.470 0.005 0.000 0.225 105 S C 2.003 176.622 174.600 0.032 0.000 1.030 105 S CA 1.399 59.662 58.200 0.105 0.000 0.999 105 S CB -0.320 62.952 63.200 0.118 0.000 0.844 105 S HN 0.350 nan 8.310 nan 0.000 0.459 106 L N 2.030 123.213 121.223 -0.065 0.000 1.970 106 L HA -0.038 4.305 4.340 0.005 0.000 0.212 106 L C 2.085 178.856 176.870 -0.166 0.000 1.071 106 L CA 1.866 56.604 54.840 -0.170 0.000 0.751 106 L CB -0.798 40.978 42.059 -0.471 0.000 0.889 106 L HN 0.301 nan 8.230 nan 0.000 0.432 107 I N -0.858 119.505 120.570 -0.344 0.000 2.151 107 I HA -0.326 3.847 4.170 0.005 0.000 0.243 107 I C 2.407 178.266 176.117 -0.429 0.000 1.080 107 I CA 1.905 62.931 61.300 -0.456 0.000 1.339 107 I CB -1.327 36.186 38.000 -0.812 0.000 1.039 107 I HN 0.347 nan 8.210 nan 0.000 0.409 108 Y N -0.106 120.127 120.300 -0.111 0.000 2.509 108 Y HA 0.038 4.592 4.550 0.006 0.000 0.270 108 Y C 2.551 178.429 175.900 -0.038 0.000 1.103 108 Y CA 0.617 58.673 58.100 -0.072 0.000 1.278 108 Y CB -0.329 38.095 38.460 -0.059 0.000 1.087 108 Y HN 0.024 nan 8.280 nan 0.000 0.542 109 T N -0.233 114.384 114.554 0.105 0.000 3.021 109 T HA 0.038 4.391 4.350 0.005 0.000 0.245 109 T C 0.293 175.020 174.700 0.044 0.000 1.028 109 T CA 0.796 62.939 62.100 0.072 0.000 1.139 109 T CB -0.199 68.710 68.868 0.068 0.000 0.884 109 T HN 0.534 nan 8.240 nan 0.000 0.457 110 N N -0.352 118.367 118.700 0.031 0.000 2.926 110 N HA 0.131 4.874 4.740 0.005 0.000 0.201 110 N C 0.063 175.579 175.510 0.010 0.000 1.419 110 N CA -0.358 52.707 53.050 0.025 0.000 0.838 110 N CB -0.330 38.167 38.487 0.017 0.000 1.534 110 N HN -0.013 nan 8.380 nan 0.000 0.569 111 Y N 1.606 121.839 120.300 -0.111 0.000 2.114 111 Y HA -0.185 4.367 4.550 0.004 0.000 0.284 111 Y C 1.850 177.695 175.900 -0.092 0.000 1.143 111 Y CA 2.050 60.062 58.100 -0.146 0.000 1.135 111 Y CB 0.171 38.524 38.460 -0.178 0.000 0.980 111 Y HN 0.385 nan 8.280 nan 0.000 0.499 112 E N 0.372 120.595 120.200 0.038 0.000 2.033 112 E HA -0.230 4.123 4.350 0.005 0.000 0.199 112 E C 2.369 178.924 176.600 -0.075 0.000 1.011 112 E CA 1.801 58.187 56.400 -0.022 0.000 0.815 112 E CB -0.884 28.837 29.700 0.036 0.000 0.755 112 E HN 0.539 nan 8.360 nan 0.000 0.451 113 A N 0.118 122.912 122.820 -0.042 0.000 1.929 113 A HA 0.054 4.377 4.320 0.005 0.000 0.216 113 A C 2.310 179.868 177.584 -0.044 0.000 1.176 113 A CA 1.575 53.592 52.037 -0.034 0.000 0.628 113 A CB -0.745 18.249 19.000 -0.010 0.000 0.816 113 A HN 0.328 nan 8.150 nan 0.000 0.444 114 G N -1.009 107.756 108.800 -0.057 0.000 2.986 114 G HA2 0.028 3.991 3.960 0.005 0.000 0.213 114 G HA3 0.028 3.991 3.960 0.005 0.000 0.213 114 G C 1.321 176.188 174.900 -0.055 0.000 1.156 114 G CA 0.673 45.755 45.100 -0.031 0.000 0.763 114 G HN 0.540 nan 8.290 nan 0.000 0.547 115 K N 0.752 121.035 120.400 -0.196 0.000 2.160 115 K HA -0.141 4.182 4.320 0.005 0.000 0.206 115 K C 1.690 178.244 176.600 -0.077 0.000 1.047 115 K CA 1.627 57.755 56.287 -0.266 0.000 0.930 115 K CB -0.047 32.110 32.500 -0.571 0.000 0.720 115 K HN 0.139 nan 8.250 nan 0.000 0.450 116 D N 0.951 121.319 120.400 -0.053 0.000 2.077 116 D HA -0.151 4.492 4.640 0.005 0.000 0.196 116 D C 1.557 177.879 176.300 0.038 0.000 0.986 116 D CA 1.230 55.227 54.000 -0.006 0.000 0.829 116 D CB -0.212 40.580 40.800 -0.013 0.000 0.983 116 D HN 0.295 nan 8.370 nan 0.000 0.453 117 D N -0.097 120.328 120.400 0.042 0.000 2.123 117 D HA -0.181 4.462 4.640 0.005 0.000 0.196 117 D C 2.011 178.359 176.300 0.080 0.000 0.992 117 D CA 0.683 54.713 54.000 0.050 0.000 0.833 117 D CB -0.420 40.406 40.800 0.043 0.000 0.954 117 D HN 0.276 nan 8.370 nan 0.000 0.455 118 Y N 2.004 122.304 120.300 -0.001 0.000 2.097 118 Y HA -0.257 4.295 4.550 0.004 0.000 0.282 118 Y C 2.375 178.309 175.900 0.058 0.000 1.152 118 Y CA 1.229 59.348 58.100 0.031 0.000 1.136 118 Y CB -0.402 38.067 38.460 0.016 0.000 0.975 118 Y HN -0.227 nan 8.280 nan 0.000 0.498 119 V N 0.732 120.814 119.914 0.281 0.000 2.407 119 V HA -0.320 3.802 4.120 0.005 0.000 0.248 119 V C 2.392 178.547 176.094 0.101 0.000 1.055 119 V CA 2.291 64.716 62.300 0.208 0.000 1.049 119 V CB -0.711 31.200 31.823 0.147 0.000 0.662 119 V HN 0.348 nan 8.190 nan 0.000 0.455 120 K N 0.409 120.847 120.400 0.063 0.000 2.097 120 K HA -0.145 4.178 4.320 0.005 0.000 0.206 120 K C 1.969 178.576 176.600 0.012 0.000 1.049 120 K CA 1.604 57.911 56.287 0.034 0.000 0.933 120 K CB -0.244 32.270 32.500 0.024 0.000 0.717 120 K HN 0.461 nan 8.250 nan 0.000 0.442 121 A N 0.913 123.716 122.820 -0.028 0.000 2.208 121 A HA 0.052 4.375 4.320 0.005 0.000 0.209 121 A C 1.856 179.385 177.584 -0.092 0.000 1.161 121 A CA 0.116 52.111 52.037 -0.070 0.000 0.782 121 A CB -0.276 18.654 19.000 -0.117 0.000 0.816 121 A HN 0.335 nan 8.150 nan 0.000 0.477 122 L N -0.016 121.166 121.223 -0.068 0.000 1.990 122 L HA -0.156 4.187 4.340 0.005 0.000 0.213 122 L C -0.502 176.390 176.870 0.037 0.000 1.072 122 L CA 2.080 56.904 54.840 -0.027 0.000 0.755 122 L CB -1.112 41.016 42.059 0.114 0.000 0.889 122 L HN 0.234 nan 8.230 nan 0.000 0.432 123 P HA -0.179 nan 4.420 nan 0.000 0.216 123 P C 1.373 178.774 177.300 0.169 0.000 1.154 123 P CA 1.883 65.143 63.100 0.267 0.000 0.865 123 P CB -0.254 31.576 31.700 0.216 0.000 0.789 124 G N -0.814 108.022 108.800 0.061 0.000 2.443 124 G HA2 -0.218 3.745 3.960 0.005 0.000 0.219 124 G HA3 -0.218 3.745 3.960 0.005 0.000 0.219 124 G C 1.510 176.374 174.900 -0.061 0.000 1.131 124 G CA 0.471 45.574 45.100 0.004 0.000 0.775 124 G HN 0.241 nan 8.290 nan 0.000 0.547 125 Q N -0.272 119.483 119.800 -0.075 0.000 2.269 125 Q HA 0.212 4.555 4.340 0.005 0.000 0.201 125 Q C 2.588 178.535 176.000 -0.090 0.000 0.946 125 Q CA 0.391 56.138 55.803 -0.093 0.000 0.877 125 Q CB 0.037 28.714 28.738 -0.101 0.000 0.963 125 Q HN 0.495 nan 8.270 nan 0.000 0.472 126 L N 0.115 121.248 121.223 -0.151 0.000 2.249 126 L HA 0.009 4.351 4.340 0.005 0.000 0.207 126 L C 2.423 178.997 176.870 -0.493 0.000 1.090 126 L CA 0.420 55.107 54.840 -0.255 0.000 0.802 126 L CB -0.269 41.504 42.059 -0.478 0.000 0.947 126 L HN 0.104 nan 8.230 nan 0.000 0.453 127 K N 0.900 121.010 120.400 -0.483 0.000 2.089 127 K HA -0.211 4.112 4.320 0.005 0.000 0.210 127 K C -0.569 175.855 176.600 -0.293 0.000 1.048 127 K CA 1.788 57.884 56.287 -0.319 0.000 0.926 127 K CB -0.740 31.752 32.500 -0.014 0.000 0.714 127 K HN 0.153 nan 8.250 nan 0.000 0.448 128 P HA -0.152 nan 4.420 nan 0.000 0.216 128 P C 0.673 177.642 177.300 -0.553 0.000 1.150 128 P CA 1.334 64.127 63.100 -0.511 0.000 0.843 128 P CB -0.022 31.246 31.700 -0.720 0.000 0.787 129 F N -0.555 119.255 119.950 -0.234 0.000 2.259 129 F HA -0.057 4.472 4.527 0.004 0.000 0.298 129 F C 2.409 178.055 175.800 -0.257 0.000 1.088 129 F CA 0.950 58.799 58.000 -0.251 0.000 1.358 129 F CB -1.154 37.680 39.000 -0.276 0.000 1.040 129 F HN -0.058 nan 8.300 nan 0.000 0.505 130 E N 0.402 120.524 120.200 -0.129 0.000 2.072 130 E HA -0.140 4.213 4.350 0.005 0.000 0.191 130 E C 2.037 178.603 176.600 -0.058 0.000 0.985 130 E CA 1.979 58.334 56.400 -0.075 0.000 0.801 130 E CB -0.493 29.213 29.700 0.010 0.000 0.750 130 E HN 0.220 nan 8.360 nan 0.000 0.452 131 T N 0.916 115.417 114.554 -0.088 0.000 2.746 131 T HA -0.112 4.240 4.350 0.005 0.000 0.267 131 T C 1.833 176.482 174.700 -0.085 0.000 1.039 131 T CA 1.333 63.386 62.100 -0.077 0.000 1.142 131 T CB -0.302 68.506 68.868 -0.101 0.000 0.866 131 T HN 0.114 nan 8.240 nan 0.000 0.444 132 L N 0.352 121.507 121.223 -0.113 0.000 2.012 132 L HA -0.096 4.247 4.340 0.005 0.000 0.210 132 L C 2.530 179.348 176.870 -0.086 0.000 1.073 132 L CA 1.249 56.032 54.840 -0.095 0.000 0.748 132 L CB -0.578 41.428 42.059 -0.089 0.000 0.891 132 L HN 0.255 nan 8.230 nan 0.000 0.431 133 L N -0.527 120.630 121.223 -0.110 0.000 2.017 133 L HA -0.227 4.116 4.340 0.005 0.000 0.208 133 L C 2.867 179.697 176.870 -0.067 0.000 1.073 133 L CA 1.682 56.453 54.840 -0.116 0.000 0.745 133 L CB -0.628 41.335 42.059 -0.160 0.000 0.894 133 L HN 0.434 nan 8.230 nan 0.000 0.432 134 S N -0.797 114.873 115.700 -0.050 0.000 2.440 134 S HA -0.240 4.233 4.470 0.005 0.000 0.238 134 S C 1.619 176.200 174.600 -0.031 0.000 1.010 134 S CA 1.016 59.197 58.200 -0.030 0.000 0.972 134 S CB -0.323 62.866 63.200 -0.018 0.000 0.774 134 S HN 0.553 nan 8.310 nan 0.000 0.501 135 Q N 0.696 120.474 119.800 -0.037 0.000 2.280 135 Q HA 0.298 4.641 4.340 0.005 0.000 0.201 135 Q C -0.278 175.706 176.000 -0.027 0.000 0.890 135 Q CA -0.119 55.665 55.803 -0.031 0.000 0.947 135 Q CB 0.019 28.736 28.738 -0.035 0.000 1.081 135 Q HN 0.528 nan 8.270 nan 0.000 0.502 136 N N 0.937 119.619 118.700 -0.030 0.000 2.623 136 N HA 0.068 4.811 4.740 0.005 0.000 0.256 136 N C -1.154 174.342 175.510 -0.024 0.000 1.045 136 N CA -0.161 52.876 53.050 -0.022 0.000 0.863 136 N CB 0.424 38.900 38.487 -0.019 0.000 1.182 136 N HN -0.011 nan 8.380 nan 0.000 0.523 137 Q N 2.167 121.956 119.800 -0.017 0.000 2.453 137 Q HA -0.205 4.138 4.340 0.005 0.000 0.294 137 Q C 0.753 176.736 176.000 -0.028 0.000 1.295 137 Q CA 0.865 56.656 55.803 -0.021 0.000 0.853 137 Q CB -1.733 26.992 28.738 -0.022 0.000 1.193 137 Q HN 1.005 nan 8.270 nan 0.000 0.461 138 G N -1.467 107.318 108.800 -0.025 0.000 2.187 138 G HA2 -0.204 3.759 3.960 0.005 0.000 0.261 138 G HA3 -0.204 3.759 3.960 0.005 0.000 0.261 138 G C 0.762 175.644 174.900 -0.029 0.000 1.000 138 G CA 0.799 45.885 45.100 -0.024 0.000 0.718 138 G HN 1.694 nan 8.290 nan 0.000 0.519 139 G N -1.120 107.656 108.800 -0.040 0.000 2.160 139 G HA2 -0.288 3.675 3.960 0.005 0.000 0.251 139 G HA3 -0.288 3.675 3.960 0.005 0.000 0.251 139 G C 1.052 175.924 174.900 -0.047 0.000 1.008 139 G CA 1.297 46.368 45.100 -0.049 0.000 0.724 139 G HN 0.778 nan 8.290 nan 0.000 0.514 140 K N -0.304 120.057 120.400 -0.065 0.000 2.314 140 K HA 0.074 4.397 4.320 0.005 0.000 0.198 140 K C 2.269 178.761 176.600 -0.181 0.000 1.045 140 K CA 1.614 57.847 56.287 -0.089 0.000 0.988 140 K CB 0.082 32.540 32.500 -0.071 0.000 0.783 140 K HN 0.695 nan 8.250 nan 0.000 0.484 141 T N -1.652 112.764 114.554 -0.230 0.000 2.947 141 T HA 0.290 4.643 4.350 0.005 0.000 0.180 141 T C 0.606 174.833 174.700 -0.788 0.000 0.750 141 T CA -0.222 61.557 62.100 -0.534 0.000 1.687 141 T CB -0.189 68.498 68.868 -0.302 0.000 2.488 141 T HN -0.127 nan 8.240 nan 0.000 0.417 142 F N -0.692 119.294 119.950 0.060 0.000 2.661 142 F HA 0.637 5.167 4.527 0.005 0.000 0.347 142 F C 1.283 177.089 175.800 0.010 0.000 1.086 142 F CA -1.625 56.437 58.000 0.104 0.000 1.016 142 F CB 0.515 39.529 39.000 0.023 0.000 1.368 142 F HN 0.137 nan 8.300 nan 0.000 0.505 143 I N 0.336 121.014 120.570 0.180 0.000 2.264 143 I HA -0.153 4.020 4.170 0.005 0.000 0.248 143 I C 1.389 177.483 176.117 -0.038 0.000 1.111 143 I CA 1.880 63.136 61.300 -0.073 0.000 1.382 143 I CB -0.087 37.856 38.000 -0.095 0.000 1.060 143 I HN 0.344 nan 8.210 nan 0.000 0.418 144 V N -1.096 118.825 119.914 0.011 0.000 3.264 144 V HA 0.261 4.383 4.120 0.005 0.000 0.262 144 V C 0.395 176.503 176.094 0.023 0.000 1.616 144 V CA 0.564 62.862 62.300 -0.003 0.000 1.033 144 V CB 0.783 32.590 31.823 -0.026 0.000 0.865 144 V HN 0.087 nan 8.190 nan 0.000 0.420 145 V N -1.134 118.813 119.914 0.055 0.000 3.182 145 V HA 0.628 4.751 4.120 0.005 0.000 0.311 145 V C 0.811 176.993 176.094 0.146 0.000 1.221 145 V CA 0.262 62.602 62.300 0.067 0.000 1.060 145 V CB 1.346 33.191 31.823 0.036 0.000 1.164 145 V HN 0.365 nan 8.190 nan 0.000 0.466 146 D N -1.170 119.309 120.400 0.132 0.000 2.349 146 D HA 0.115 4.758 4.640 0.005 0.000 0.224 146 D C 0.457 176.947 176.300 0.316 0.000 1.029 146 D CA 0.420 54.540 54.000 0.199 0.000 0.879 146 D CB -0.002 40.866 40.800 0.113 0.000 0.906 146 D HN 0.697 nan 8.370 nan 0.000 0.528 147 Q N -0.241 119.653 119.800 0.156 0.000 2.451 147 Q HA 0.397 4.740 4.340 0.005 0.000 0.281 147 Q C -0.716 174.864 176.000 -0.700 0.000 1.099 147 Q CA -1.159 54.548 55.803 -0.160 0.000 0.806 147 Q CB 2.749 31.421 28.738 -0.109 0.000 1.419 147 Q HN 0.163 nan 8.270 nan 0.000 0.427 148 I N 1.698 121.429 120.570 -1.399 0.000 2.634 148 I HA 0.061 4.234 4.170 0.005 0.000 0.284 148 I C -0.164 175.638 176.117 -0.524 0.000 1.124 148 I CA 0.551 61.083 61.300 -1.281 0.000 1.417 148 I CB 0.551 37.842 38.000 -1.181 0.000 1.396 148 I HN 0.761 nan 8.210 nan 0.000 0.571 149 S N 5.282 120.738 115.700 -0.408 0.000 2.671 149 S HA 0.356 4.829 4.470 0.005 0.000 0.299 149 S C 0.598 175.073 174.600 -0.208 0.000 1.116 149 S CA -0.710 57.322 58.200 -0.280 0.000 0.912 149 S CB 1.198 64.165 63.200 -0.388 0.000 1.130 149 S HN 0.647 nan 8.310 nan 0.000 0.501 150 F N 0.097 119.986 119.950 -0.102 0.000 2.250 150 F HA 0.171 4.701 4.527 0.005 0.000 0.301 150 F C 2.148 177.923 175.800 -0.042 0.000 1.077 150 F CA 0.810 58.794 58.000 -0.027 0.000 1.348 150 F CB -1.109 37.773 39.000 -0.197 0.000 1.040 150 F HN 0.632 nan 8.300 nan 0.000 0.509 151 A N 0.567 122.921 122.820 -0.777 0.000 2.015 151 A HA -0.136 4.187 4.320 0.005 0.000 0.219 151 A C 2.027 179.485 177.584 -0.210 0.000 1.163 151 A CA 1.603 53.358 52.037 -0.471 0.000 0.646 151 A CB -0.910 17.729 19.000 -0.602 0.000 0.806 151 A HN 0.506 nan 8.150 nan 0.000 0.448 152 D N -1.138 119.125 120.400 -0.229 0.000 2.117 152 D HA -0.151 4.492 4.640 0.005 0.000 0.198 152 D C 1.587 177.784 176.300 -0.172 0.000 0.982 152 D CA 1.450 55.362 54.000 -0.148 0.000 0.828 152 D CB -0.210 40.433 40.800 -0.261 0.000 0.967 152 D HN 0.592 nan 8.370 nan 0.000 0.464 153 Y N 1.186 121.450 120.300 -0.060 0.000 2.224 153 Y HA -0.149 4.404 4.550 0.005 0.000 0.289 153 Y C 2.283 178.156 175.900 -0.046 0.000 1.146 153 Y CA 0.824 58.888 58.100 -0.060 0.000 1.182 153 Y CB -0.556 37.855 38.460 -0.083 0.000 0.983 153 Y HN -0.050 nan 8.280 nan 0.000 0.524 154 N N 0.419 119.179 118.700 0.100 0.000 2.142 154 N HA -0.143 4.600 4.740 0.005 0.000 0.186 154 N C 1.803 177.292 175.510 -0.034 0.000 1.023 154 N CA 0.923 53.994 53.050 0.036 0.000 0.852 154 N CB -0.450 38.063 38.487 0.043 0.000 0.998 154 N HN 0.306 nan 8.380 nan 0.000 0.424 155 L N 0.362 121.537 121.223 -0.080 0.000 2.046 155 L HA -0.007 4.336 4.340 0.005 0.000 0.208 155 L C 2.093 178.920 176.870 -0.072 0.000 1.077 155 L CA 1.313 56.047 54.840 -0.177 0.000 0.747 155 L CB -1.098 40.841 42.059 -0.199 0.000 0.896 155 L HN 0.247 nan 8.230 nan 0.000 0.432 156 L N -0.022 121.208 121.223 0.012 0.000 2.013 156 L HA -0.260 4.082 4.340 0.005 0.000 0.212 156 L C 2.158 179.039 176.870 0.018 0.000 1.073 156 L CA 2.429 57.274 54.840 0.007 0.000 0.753 156 L CB -1.072 40.954 42.059 -0.056 0.000 0.890 156 L HN 0.565 nan 8.230 nan 0.000 0.432 157 D N -1.245 119.176 120.400 0.034 0.000 2.117 157 D HA -0.239 4.404 4.640 0.005 0.000 0.197 157 D C 2.165 178.471 176.300 0.011 0.000 0.987 157 D CA 1.318 55.350 54.000 0.054 0.000 0.829 157 D CB -0.157 40.685 40.800 0.070 0.000 0.961 157 D HN 0.294 nan 8.370 nan 0.000 0.460 158 L N 0.218 121.423 121.223 -0.031 0.000 2.043 158 L HA -0.124 4.219 4.340 0.005 0.000 0.212 158 L C 2.086 178.986 176.870 0.052 0.000 1.075 158 L CA 1.574 56.394 54.840 -0.034 0.000 0.752 158 L CB -0.480 41.493 42.059 -0.144 0.000 0.891 158 L HN 0.229 nan 8.230 nan 0.000 0.432 159 L N -1.683 119.533 121.223 -0.013 0.000 2.056 159 L HA -0.212 4.131 4.340 0.005 0.000 0.207 159 L C 2.490 179.414 176.870 0.090 0.000 1.078 159 L CA 1.094 55.953 54.840 0.031 0.000 0.749 159 L CB -0.582 41.490 42.059 0.021 0.000 0.901 159 L HN 0.275 nan 8.230 nan 0.000 0.433 160 L N 0.305 121.569 121.223 0.069 0.000 2.042 160 L HA -0.230 4.113 4.340 0.005 0.000 0.210 160 L C 2.573 179.487 176.870 0.072 0.000 1.076 160 L CA 1.561 56.449 54.840 0.080 0.000 0.749 160 L CB -0.553 41.564 42.059 0.097 0.000 0.893 160 L HN 0.366 nan 8.230 nan 0.000 0.432 161 I N -3.686 116.896 120.570 0.021 0.000 2.676 161 I HA -0.207 3.966 4.170 0.005 0.000 0.259 161 I C 2.112 178.177 176.117 -0.087 0.000 1.194 161 I CA 1.350 62.607 61.300 -0.071 0.000 1.473 161 I CB -0.595 37.238 38.000 -0.278 0.000 1.096 161 I HN 0.186 nan 8.210 nan 0.000 0.443 162 H N 1.317 120.381 119.070 -0.010 0.000 2.470 162 H HA 0.068 4.627 4.556 0.005 0.000 0.289 162 H C 1.938 177.336 175.328 0.116 0.000 1.033 162 H CA 1.210 57.315 56.048 0.095 0.000 1.331 162 H CB 0.112 29.934 29.762 0.100 0.000 1.414 162 H HN 0.435 nan 8.280 nan 0.000 0.545 163 E N -0.106 120.201 120.200 0.179 0.000 2.274 163 E HA -0.086 4.267 4.350 0.005 0.000 0.194 163 E C 1.690 178.356 176.600 0.110 0.000 0.996 163 E CA 0.684 57.168 56.400 0.140 0.000 0.840 163 E CB 0.301 30.069 29.700 0.114 0.000 0.772 163 E HN 0.266 nan 8.360 nan 0.000 0.491 164 V N 0.885 120.856 119.914 0.094 0.000 2.535 164 V HA -0.162 3.961 4.120 0.005 0.000 0.246 164 V C 2.103 178.251 176.094 0.090 0.000 1.045 164 V CA 0.821 63.167 62.300 0.077 0.000 1.058 164 V CB -0.096 31.762 31.823 0.058 0.000 0.689 164 V HN 0.202 nan 8.190 nan 0.000 0.461 165 L N 0.576 121.863 121.223 0.107 0.000 2.093 165 L HA 0.214 4.557 4.340 0.005 0.000 0.208 165 L C 1.151 178.098 176.870 0.129 0.000 1.085 165 L CA 1.993 56.909 54.840 0.126 0.000 0.755 165 L CB -0.235 41.897 42.059 0.122 0.000 0.904 165 L HN 0.234 nan 8.230 nan 0.000 0.435 166 A N -0.527 122.382 122.820 0.150 0.000 2.984 166 A HA 0.584 4.907 4.320 0.005 0.000 0.320 166 A C -2.572 175.091 177.584 0.131 0.000 1.142 166 A CA -1.078 51.045 52.037 0.143 0.000 0.772 166 A CB -0.183 18.929 19.000 0.187 0.000 1.195 166 A HN 0.051 nan 8.150 nan 0.000 0.459 167 P HA 0.218 nan 4.420 nan 0.000 0.263 167 P C 1.259 178.611 177.300 0.086 0.000 1.175 167 P CA 2.404 65.557 63.100 0.087 0.000 0.761 167 P CB 0.661 32.401 31.700 0.067 0.000 0.794 168 G N 2.368 111.221 108.800 0.088 0.000 2.179 168 G HA2 -0.380 3.583 3.960 0.005 0.000 0.260 168 G HA3 -0.380 3.583 3.960 0.005 0.000 0.260 168 G C 1.168 176.130 174.900 0.104 0.000 0.977 168 G CA 0.215 45.363 45.100 0.080 0.000 0.641 168 G HN 0.713 nan 8.290 nan 0.000 0.533 169 C N -1.020 118.366 119.300 0.143 0.000 2.409 169 C HA 0.316 4.779 4.460 0.005 0.000 0.288 169 C C 2.314 177.465 174.990 0.269 0.000 1.395 169 C CA 1.175 60.310 59.018 0.195 0.000 1.792 169 C CB -0.989 26.886 27.740 0.225 0.000 1.847 169 C HN 0.299 nan 8.230 nan 0.000 0.534 170 L N 0.998 122.357 121.223 0.227 0.000 2.567 170 L HA 0.179 4.522 4.340 0.005 0.000 0.225 170 L C 1.848 178.826 176.870 0.181 0.000 1.119 170 L CA 1.193 56.207 54.840 0.289 0.000 0.871 170 L CB -0.776 41.406 42.059 0.204 0.000 1.036 170 L HN 0.183 nan 8.230 nan 0.000 0.459 171 D N 0.340 120.791 120.400 0.084 0.000 2.182 171 D HA -0.140 4.502 4.640 0.005 0.000 0.201 171 D C 2.091 178.341 176.300 -0.083 0.000 0.986 171 D CA 1.359 55.366 54.000 0.011 0.000 0.847 171 D CB 0.140 40.942 40.800 0.002 0.000 0.942 171 D HN 0.306 nan 8.370 nan 0.000 0.467 172 A N -0.593 122.089 122.820 -0.230 0.000 2.208 172 A HA 0.074 4.397 4.320 0.005 0.000 0.209 172 A C 0.128 177.252 177.584 -0.767 0.000 1.161 172 A CA 0.074 51.785 52.037 -0.543 0.000 0.782 172 A CB -0.179 18.353 19.000 -0.780 0.000 0.816 172 A HN 0.071 nan 8.150 nan 0.000 0.477 173 F N 0.039 120.000 119.950 0.018 0.000 2.564 173 F HA 0.325 4.855 4.527 0.005 0.000 0.368 173 F C -1.627 174.184 175.800 0.018 0.000 1.127 173 F CA -2.469 55.540 58.000 0.015 0.000 1.170 173 F CB 1.374 40.387 39.000 0.022 0.000 1.397 173 F HN -0.002 nan 8.300 nan 0.000 0.493 174 P HA -0.196 nan 4.420 nan 0.000 0.216 174 P C 1.562 178.916 177.300 0.091 0.000 1.150 174 P CA 1.572 64.720 63.100 0.079 0.000 0.843 174 P CB 0.619 32.342 31.700 0.038 0.000 0.787 175 L N -1.195 120.087 121.223 0.097 0.000 2.056 175 L HA -0.102 4.241 4.340 0.005 0.000 0.207 175 L C 2.944 179.871 176.870 0.094 0.000 1.078 175 L CA 1.097 55.977 54.840 0.068 0.000 0.749 175 L CB -0.998 41.078 42.059 0.028 0.000 0.901 175 L HN -0.106 nan 8.230 nan 0.000 0.433 176 L N -0.784 120.505 121.223 0.111 0.000 2.046 176 L HA -0.201 4.142 4.340 0.005 0.000 0.208 176 L C 2.760 179.746 176.870 0.194 0.000 1.077 176 L CA 1.066 55.983 54.840 0.127 0.000 0.747 176 L CB -0.440 41.673 42.059 0.090 0.000 0.896 176 L HN 0.221 nan 8.230 nan 0.000 0.432 177 S N 0.000 115.796 115.700 0.160 0.000 2.348 177 S HA -0.189 4.284 4.470 0.005 0.000 0.221 177 S C 2.152 176.811 174.600 0.099 0.000 1.033 177 S CA 1.329 59.602 58.200 0.123 0.000 1.010 177 S CB -0.357 62.902 63.200 0.100 0.000 0.891 177 S HN 0.511 nan 8.310 nan 0.000 0.442 178 A N 0.191 123.067 122.820 0.093 0.000 2.019 178 A HA -0.084 4.239 4.320 0.005 0.000 0.219 178 A C 1.913 179.543 177.584 0.077 0.000 1.164 178 A CA 1.344 53.418 52.037 0.062 0.000 0.644 178 A CB -0.767 18.260 19.000 0.046 0.000 0.805 178 A HN 0.597 nan 8.150 nan 0.000 0.449 179 Y N 0.452 120.736 120.300 -0.026 0.000 2.133 179 Y HA -0.151 4.401 4.550 0.005 0.000 0.287 179 Y C 2.321 178.201 175.900 -0.034 0.000 1.134 179 Y CA 1.937 60.010 58.100 -0.046 0.000 1.133 179 Y CB -0.460 37.976 38.460 -0.040 0.000 0.987 179 Y HN 0.052 nan 8.280 nan 0.000 0.502 180 V N 0.313 120.235 119.914 0.012 0.000 2.295 180 V HA -0.283 3.840 4.120 0.005 0.000 0.246 180 V C 2.623 178.660 176.094 -0.094 0.000 1.049 180 V CA 2.044 64.293 62.300 -0.084 0.000 1.024 180 V CB -1.613 30.229 31.823 0.033 0.000 0.648 180 V HN 0.639 nan 8.190 nan 0.000 0.447 181 G N -0.604 108.174 108.800 -0.036 0.000 2.446 181 G HA2 -0.311 3.652 3.960 0.005 0.000 0.217 181 G HA3 -0.311 3.652 3.960 0.005 0.000 0.217 181 G C 1.718 176.582 174.900 -0.061 0.000 1.168 181 G CA 1.043 46.123 45.100 -0.033 0.000 0.771 181 G HN 0.417 nan 8.290 nan 0.000 0.551 182 R N -0.106 120.344 120.500 -0.083 0.000 2.080 182 R HA 0.033 4.376 4.340 0.005 0.000 0.236 182 R C 2.648 178.875 176.300 -0.122 0.000 1.137 182 R CA 1.306 57.347 56.100 -0.099 0.000 0.943 182 R CB -0.431 29.800 30.300 -0.116 0.000 0.846 182 R HN 0.384 nan 8.270 nan 0.000 0.431 183 L N 0.230 121.323 121.223 -0.216 0.000 2.083 183 L HA -0.129 4.214 4.340 0.005 0.000 0.209 183 L C 2.378 179.185 176.870 -0.105 0.000 1.083 183 L CA 1.232 55.954 54.840 -0.197 0.000 0.752 183 L CB -0.275 41.550 42.059 -0.389 0.000 0.899 183 L HN 0.238 nan 8.230 nan 0.000 0.433 184 S N -0.095 115.544 115.700 -0.103 0.000 2.474 184 S HA -0.072 4.401 4.470 0.005 0.000 0.235 184 S C 1.998 176.581 174.600 -0.029 0.000 0.997 184 S CA 0.959 59.126 58.200 -0.055 0.000 0.949 184 S CB -0.084 63.085 63.200 -0.051 0.000 0.766 184 S HN 0.489 nan 8.310 nan 0.000 0.517 185 A N 1.327 124.129 122.820 -0.031 0.000 2.123 185 A HA 0.136 4.459 4.320 0.005 0.000 0.214 185 A C 0.975 178.561 177.584 0.004 0.000 1.152 185 A CA -0.032 51.997 52.037 -0.013 0.000 0.728 185 A CB -0.138 18.852 19.000 -0.017 0.000 0.814 185 A HN 0.355 nan 8.150 nan 0.000 0.464 186 R N 0.616 121.121 120.500 0.009 0.000 2.488 186 R HA 0.062 4.405 4.340 0.005 0.000 0.317 186 R C -1.775 174.550 176.300 0.041 0.000 0.941 186 R CA -0.879 55.241 56.100 0.034 0.000 1.076 186 R CB -0.098 30.234 30.300 0.053 0.000 0.917 186 R HN 0.201 nan 8.270 nan 0.000 0.407 187 P HA -0.338 nan 4.420 nan 0.000 0.214 187 P C 0.524 177.858 177.300 0.056 0.000 1.099 187 P CA 1.718 64.843 63.100 0.042 0.000 0.976 187 P CB 0.160 31.883 31.700 0.038 0.000 0.774 188 K N -1.518 118.920 120.400 0.064 0.000 2.103 188 K HA -0.161 4.162 4.320 0.005 0.000 0.207 188 K C 2.033 178.701 176.600 0.113 0.000 1.048 188 K CA 1.153 57.488 56.287 0.080 0.000 0.930 188 K CB -0.822 31.718 32.500 0.066 0.000 0.716 188 K HN 0.065 nan 8.250 nan 0.000 0.444 189 L N 1.828 123.113 121.223 0.103 0.000 2.072 189 L HA -0.108 4.235 4.340 0.005 0.000 0.205 189 L C 2.217 179.154 176.870 0.112 0.000 1.079 189 L CA 1.742 56.660 54.840 0.131 0.000 0.752 189 L CB -0.406 41.721 42.059 0.114 0.000 0.906 189 L HN 0.014 nan 8.230 nan 0.000 0.436 190 K N -0.543 119.894 120.400 0.061 0.000 2.032 190 K HA -0.186 4.137 4.320 0.005 0.000 0.209 190 K C 1.998 178.615 176.600 0.027 0.000 1.048 190 K CA 1.537 57.838 56.287 0.024 0.000 0.927 190 K CB -0.275 32.236 32.500 0.018 0.000 0.712 190 K HN 0.404 nan 8.250 nan 0.000 0.441 191 A N 0.798 123.655 122.820 0.061 0.000 1.908 191 A HA -0.184 4.139 4.320 0.005 0.000 0.218 191 A C 2.031 179.667 177.584 0.086 0.000 1.181 191 A CA 1.547 53.623 52.037 0.065 0.000 0.627 191 A CB -0.890 18.158 19.000 0.080 0.000 0.818 191 A HN 0.552 nan 8.150 nan 0.000 0.445 192 F N 0.620 120.566 119.950 -0.008 0.000 2.102 192 F HA -0.133 4.397 4.527 0.004 0.000 0.298 192 F C 1.873 177.628 175.800 -0.075 0.000 1.105 192 F CA 1.727 59.727 58.000 0.000 0.000 1.239 192 F CB -0.425 38.591 39.000 0.027 0.000 0.991 192 F HN 0.131 nan 8.300 nan 0.000 0.474 193 L N -0.148 120.886 121.223 -0.316 0.000 2.191 193 L HA -0.181 4.162 4.340 0.005 0.000 0.212 193 L C 2.489 179.167 176.870 -0.321 0.000 1.103 193 L CA 1.065 55.525 54.840 -0.634 0.000 0.769 193 L CB -0.931 40.880 42.059 -0.413 0.000 0.908 193 L HN 0.306 nan 8.230 nan 0.000 0.438 194 A N -0.774 121.951 122.820 -0.158 0.000 2.195 194 A HA 0.044 4.367 4.320 0.005 0.000 0.210 194 A C 1.347 178.903 177.584 -0.046 0.000 1.165 194 A CA 0.388 52.388 52.037 -0.061 0.000 0.806 194 A CB -0.191 18.791 19.000 -0.029 0.000 0.847 194 A HN 0.406 nan 8.150 nan 0.000 0.482 195 S N -0.140 115.505 115.700 -0.092 0.000 2.585 195 S HA 0.289 4.762 4.470 0.005 0.000 0.273 195 S C -1.726 172.851 174.600 -0.039 0.000 1.339 195 S CA -0.737 57.428 58.200 -0.058 0.000 1.028 195 S CB 0.816 63.984 63.200 -0.054 0.000 0.906 195 S HN 0.060 nan 8.310 nan 0.000 0.528 196 P HA -0.109 nan 4.420 nan 0.000 0.218 196 P C 1.381 178.679 177.300 -0.003 0.000 1.148 196 P CA 1.168 64.265 63.100 -0.005 0.000 0.822 196 P CB 0.017 31.717 31.700 -0.001 0.000 0.784 197 E N -1.840 118.363 120.200 0.005 0.000 2.187 197 E HA -0.258 4.095 4.350 0.005 0.000 0.199 197 E C 1.660 178.287 176.600 0.045 0.000 1.004 197 E CA 1.176 57.605 56.400 0.048 0.000 0.813 197 E CB -0.282 29.481 29.700 0.105 0.000 0.736 197 E HN 0.287 nan 8.360 nan 0.000 0.468 198 Y N -0.677 119.488 120.300 -0.226 0.000 2.351 198 Y HA -0.002 4.551 4.550 0.005 0.000 0.291 198 Y C 2.032 177.853 175.900 -0.131 0.000 1.153 198 Y CA 0.777 58.720 58.100 -0.262 0.000 1.193 198 Y CB -0.180 37.898 38.460 -0.636 0.000 1.187 198 Y HN -0.159 nan 8.280 nan 0.000 0.524 199 V N 1.713 121.648 119.914 0.036 0.000 2.380 199 V HA -0.328 3.795 4.120 0.005 0.000 0.251 199 V C 1.143 177.189 176.094 -0.079 0.000 1.063 199 V CA 2.208 64.501 62.300 -0.012 0.000 1.055 199 V CB -0.706 31.144 31.823 0.045 0.000 0.657 199 V HN 0.485 nan 8.190 nan 0.000 0.455 200 N N 0.031 118.695 118.700 -0.059 0.000 2.370 200 N HA 0.211 4.954 4.740 0.005 0.000 0.198 200 N C 0.029 175.504 175.510 -0.058 0.000 1.156 200 N CA 0.253 53.274 53.050 -0.048 0.000 0.839 200 N CB 0.220 38.694 38.487 -0.022 0.000 0.989 200 N HN 0.407 nan 8.380 nan 0.000 0.468 201 L N 2.051 123.213 121.223 -0.101 0.000 2.317 201 L HA 0.454 4.797 4.340 0.005 0.000 0.281 201 L C -2.091 174.709 176.870 -0.116 0.000 1.024 201 L CA -1.815 52.975 54.840 -0.083 0.000 0.810 201 L CB 2.116 44.137 42.059 -0.064 0.000 1.240 201 L HN -0.175 nan 8.230 nan 0.000 0.427 202 P HA 0.185 nan 4.420 nan 0.000 0.274 202 P C 0.827 178.085 177.300 -0.069 0.000 1.231 202 P CA -0.346 62.707 63.100 -0.078 0.000 0.790 202 P CB 1.574 33.236 31.700 -0.063 0.000 0.951 203 I N 0.119 120.648 120.570 -0.068 0.000 2.179 203 I HA -0.166 4.007 4.170 0.005 0.000 0.242 203 I C 1.299 177.440 176.117 0.040 0.000 1.088 203 I CA 1.514 62.800 61.300 -0.024 0.000 1.357 203 I CB -0.356 37.642 38.000 -0.002 0.000 1.051 203 I HN 0.399 nan 8.210 nan 0.000 0.409 204 N N -0.269 118.430 118.700 -0.001 0.000 2.815 204 N HA 0.277 5.020 4.740 0.005 0.000 0.315 204 N C 0.619 176.129 175.510 0.001 0.000 1.320 204 N CA -0.007 53.054 53.050 0.018 0.000 0.846 204 N CB 1.013 39.401 38.487 -0.165 0.000 1.344 204 N HN 0.012 nan 8.380 nan 0.000 0.593 205 G N -0.489 108.361 108.800 0.083 0.000 2.986 205 G HA2 -0.096 3.867 3.960 0.005 0.000 0.213 205 G HA3 -0.096 3.867 3.960 0.005 0.000 0.213 205 G C 0.551 175.447 174.900 -0.007 0.000 1.156 205 G CA -0.040 45.078 45.100 0.030 0.000 0.763 205 G HN 0.605 nan 8.290 nan 0.000 0.547 206 N N -0.324 118.330 118.700 -0.076 0.000 2.238 206 N HA 0.211 4.954 4.740 0.005 0.000 0.222 206 N C 1.408 176.810 175.510 -0.180 0.000 1.133 206 N CA 0.071 53.050 53.050 -0.117 0.000 0.854 206 N CB 0.121 38.521 38.487 -0.144 0.000 1.041 206 N HN 0.264 nan 8.380 nan 0.000 0.510 207 G N 0.146 108.841 108.800 -0.175 0.000 2.189 207 G HA2 -0.335 3.628 3.960 0.005 0.000 0.267 207 G HA3 -0.335 3.628 3.960 0.005 0.000 0.267 207 G C -0.215 174.531 174.900 -0.257 0.000 0.975 207 G CA 0.532 45.526 45.100 -0.176 0.000 0.644 207 G HN 0.502 nan 8.290 nan 0.000 0.537 208 K N 0.424 120.597 120.400 -0.380 0.000 2.098 208 K HA 0.646 4.969 4.320 0.005 0.000 0.258 208 K C 0.492 176.805 176.600 -0.479 0.000 0.973 208 K CA -0.136 55.800 56.287 -0.584 0.000 0.898 208 K CB 1.159 33.132 32.500 -0.879 0.000 1.057 208 K HN 0.683 nan 8.250 nan 0.000 0.447 209 Q N 0.000 119.531 119.800 -0.448 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.699 55.803 -0.173 0.000 1.022 209 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481