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 1zgn_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 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 0.000 177.123 177.300 -0.296 0.000 1.155 2 P CA 0.000 62.932 63.100 -0.281 0.000 0.800 2 P CB 0.000 31.473 31.700 -0.379 0.000 0.726 3 Y N 1.130 121.401 120.300 -0.048 0.000 2.360 3 Y HA 0.649 5.202 4.550 0.006 0.000 0.337 3 Y C 0.453 176.260 175.900 -0.154 0.000 1.039 3 Y CA -0.388 57.603 58.100 -0.181 0.000 1.109 3 Y CB 2.072 40.523 38.460 -0.015 0.000 1.201 3 Y HN -0.256 nan 8.280 nan 0.000 0.458 4 T N 3.088 117.503 114.554 -0.232 0.000 2.879 4 T HA 0.519 4.872 4.350 0.006 0.000 0.290 4 T C -1.024 173.564 174.700 -0.187 0.000 0.993 4 T CA -0.661 61.372 62.100 -0.111 0.000 0.975 4 T CB 1.244 70.049 68.868 -0.105 0.000 0.981 4 T HN 0.264 nan 8.240 nan 0.000 0.439 5 V N 3.866 123.833 119.914 0.089 0.000 2.357 5 V HA 0.428 4.552 4.120 0.006 0.000 0.284 5 V C -0.211 175.961 176.094 0.130 0.000 1.018 5 V CA -0.718 61.674 62.300 0.153 0.000 0.841 5 V CB 1.600 33.556 31.823 0.222 0.000 0.991 5 V HN 0.731 nan 8.190 nan 0.000 0.437 6 V N 6.498 126.465 119.914 0.088 0.000 2.328 6 V HA 0.568 4.691 4.120 0.006 0.000 0.278 6 V C -0.718 175.424 176.094 0.079 0.000 1.021 6 V CA -0.403 61.938 62.300 0.068 0.000 0.838 6 V CB 0.865 32.715 31.823 0.045 0.000 0.999 6 V HN 0.778 nan 8.190 nan 0.000 0.447 7 Y N 4.491 124.688 120.300 -0.171 0.000 2.725 7 Y HA 0.639 5.193 4.550 0.005 0.000 0.333 7 Y C -0.794 174.887 175.900 -0.364 0.000 1.242 7 Y CA -1.947 55.940 58.100 -0.355 0.000 1.059 7 Y CB 1.492 39.869 38.460 -0.138 0.000 1.306 7 Y HN 0.460 nan 8.280 nan 0.000 0.454 8 F N 3.624 123.207 119.950 -0.611 0.000 2.399 8 F HA 0.368 4.898 4.527 0.006 0.000 0.313 8 F C -1.676 173.959 175.800 -0.274 0.000 1.202 8 F CA -2.089 55.634 58.000 -0.461 0.000 1.192 8 F CB -0.070 38.558 39.000 -0.620 0.000 1.256 8 F HN 0.184 nan 8.300 nan 0.000 0.558 9 P HA 0.135 nan 4.420 nan 0.000 0.230 9 P C -0.973 176.356 177.300 0.048 0.000 1.791 9 P CA 0.328 63.465 63.100 0.062 0.000 1.020 9 P CB -0.195 31.537 31.700 0.053 0.000 1.977 10 V N -0.916 119.045 119.914 0.078 0.000 3.216 10 V HA 0.454 4.578 4.120 0.006 0.000 0.302 10 V C 1.228 177.473 176.094 0.251 0.000 1.286 10 V CA -1.179 61.186 62.300 0.107 0.000 1.048 10 V CB 2.268 34.134 31.823 0.072 0.000 1.081 10 V HN -0.026 nan 8.190 nan 0.000 0.442 11 R N 1.304 121.921 120.500 0.195 0.000 2.052 11 R HA 0.294 4.637 4.340 0.006 0.000 0.226 11 R C 1.782 178.281 176.300 0.331 0.000 1.145 11 R CA 1.366 57.603 56.100 0.229 0.000 0.952 11 R CB -0.839 29.525 30.300 0.106 0.000 0.847 11 R HN 1.421 nan 8.270 nan 0.000 0.431 12 G N 1.433 110.421 108.800 0.312 0.000 2.672 12 G HA2 -0.418 3.546 3.960 0.006 0.000 0.356 12 G HA3 -0.418 3.546 3.960 0.006 0.000 0.356 12 G C 0.536 175.574 174.900 0.229 0.000 1.312 12 G CA 1.026 46.340 45.100 0.355 0.000 0.980 12 G HN 0.408 nan 8.290 nan 0.000 0.540 13 R N -0.736 119.872 120.500 0.180 0.000 2.328 13 R HA 0.193 4.537 4.340 0.006 0.000 0.200 13 R C 1.700 177.836 176.300 -0.273 0.000 0.983 13 R CA 0.683 56.752 56.100 -0.052 0.000 1.062 13 R CB -0.381 29.895 30.300 -0.040 0.000 0.956 13 R HN 0.377 nan 8.270 nan 0.000 0.479 14 C N -1.237 117.873 119.300 -0.317 0.000 3.228 14 C HA 0.307 4.771 4.460 0.006 0.000 0.290 14 C C 2.391 177.332 174.990 -0.081 0.000 1.301 14 C CA -0.249 58.585 59.018 -0.307 0.000 1.703 14 C CB 0.199 27.687 27.740 -0.421 0.000 2.141 14 C HN 0.545 nan 8.230 nan 0.000 0.656 15 A N 1.359 124.211 122.820 0.054 0.000 1.883 15 A HA -0.014 4.310 4.320 0.006 0.000 0.217 15 A C 2.344 179.979 177.584 0.084 0.000 1.186 15 A CA 2.236 54.382 52.037 0.182 0.000 0.624 15 A CB -0.843 18.311 19.000 0.255 0.000 0.822 15 A HN 0.550 nan 8.150 nan 0.000 0.444 16 A N 0.284 123.110 122.820 0.009 0.000 1.858 16 A HA -0.018 4.306 4.320 0.006 0.000 0.216 16 A C 2.163 179.636 177.584 -0.185 0.000 1.190 16 A CA 1.825 53.847 52.037 -0.024 0.000 0.617 16 A CB -0.894 18.105 19.000 -0.001 0.000 0.827 16 A HN 1.108 nan 8.150 nan 0.000 0.443 17 L N -1.837 119.222 121.223 -0.273 0.000 2.131 17 L HA -0.008 4.336 4.340 0.006 0.000 0.210 17 L C 2.181 178.685 176.870 -0.610 0.000 1.092 17 L CA 2.060 56.626 54.840 -0.457 0.000 0.759 17 L CB -0.663 41.095 42.059 -0.501 0.000 0.903 17 L HN 0.186 nan 8.230 nan 0.000 0.435 18 R N -0.354 119.844 120.500 -0.503 0.000 2.075 18 R HA 0.038 4.382 4.340 0.006 0.000 0.232 18 R C 2.303 178.100 176.300 -0.838 0.000 1.126 18 R CA 1.899 57.581 56.100 -0.698 0.000 0.963 18 R CB -0.418 29.788 30.300 -0.158 0.000 0.858 18 R HN 0.424 nan 8.270 nan 0.000 0.435 19 M N 0.400 119.692 119.600 -0.514 0.000 2.117 19 M HA -0.176 4.308 4.480 0.006 0.000 0.262 19 M C 2.390 178.277 176.300 -0.688 0.000 1.065 19 M CA 1.501 56.531 55.300 -0.450 0.000 1.114 19 M CB -0.380 32.188 32.600 -0.053 0.000 1.361 19 M HN 0.240 nan 8.290 nan 0.000 0.408 20 L N 0.820 121.428 121.223 -1.024 0.000 1.989 20 L HA -0.252 4.092 4.340 0.006 0.000 0.211 20 L C 2.300 178.662 176.870 -0.847 0.000 1.071 20 L CA 1.511 55.431 54.840 -1.532 0.000 0.749 20 L CB -0.273 41.079 42.059 -1.178 0.000 0.890 20 L HN 0.270 nan 8.230 nan 0.000 0.431 21 L N -0.209 120.547 121.223 -0.778 0.000 1.989 21 L HA -0.249 4.094 4.340 0.006 0.000 0.211 21 L C 2.872 179.543 176.870 -0.330 0.000 1.071 21 L CA 1.431 55.895 54.840 -0.627 0.000 0.749 21 L CB -0.914 40.487 42.059 -1.097 0.000 0.890 21 L HN 0.409 nan 8.230 nan 0.000 0.431 22 A N -0.166 122.418 122.820 -0.394 0.000 1.877 22 A HA -0.296 4.028 4.320 0.006 0.000 0.216 22 A C 1.975 179.511 177.584 -0.080 0.000 1.186 22 A CA 2.148 54.116 52.037 -0.115 0.000 0.620 22 A CB -0.757 18.012 19.000 -0.386 0.000 0.822 22 A HN 0.452 nan 8.150 nan 0.000 0.443 23 D N -0.937 119.374 120.400 -0.149 0.000 2.178 23 D HA -0.131 4.513 4.640 0.006 0.000 0.201 23 D C 1.696 177.996 176.300 -0.001 0.000 0.980 23 D CA 1.121 55.115 54.000 -0.010 0.000 0.842 23 D CB -0.006 40.873 40.800 0.130 0.000 0.948 23 D HN 0.325 nan 8.370 nan 0.000 0.472 24 Q N -0.505 119.251 119.800 -0.074 0.000 2.365 24 Q HA 0.188 4.531 4.340 0.006 0.000 0.203 24 Q C 1.179 177.186 176.000 0.012 0.000 0.929 24 Q CA 0.642 56.426 55.803 -0.031 0.000 0.948 24 Q CB 0.401 29.089 28.738 -0.084 0.000 1.043 24 Q HN 0.388 nan 8.270 nan 0.000 0.505 25 G N 1.641 110.460 108.800 0.031 0.000 2.249 25 G HA2 -0.242 3.721 3.960 0.006 0.000 0.273 25 G HA3 -0.242 3.721 3.960 0.006 0.000 0.273 25 G C 0.009 174.971 174.900 0.103 0.000 1.036 25 G CA 0.200 45.341 45.100 0.067 0.000 0.824 25 G HN 0.203 nan 8.290 nan 0.000 0.504 26 Q N -0.244 119.643 119.800 0.145 0.000 2.214 26 Q HA 0.651 4.994 4.340 0.006 0.000 0.251 26 Q C 0.065 176.286 176.000 0.368 0.000 0.936 26 Q CA -0.296 55.652 55.803 0.241 0.000 0.894 26 Q CB 1.816 30.724 28.738 0.284 0.000 1.252 26 Q HN 0.247 nan 8.270 nan 0.000 0.448 27 S N 1.257 117.160 115.700 0.338 0.000 2.549 27 S HA 0.747 5.221 4.470 0.006 0.000 0.297 27 S C -0.889 173.993 174.600 0.469 0.000 1.115 27 S CA -0.747 57.624 58.200 0.285 0.000 1.059 27 S CB 0.777 64.030 63.200 0.088 0.000 1.046 27 S HN 0.581 nan 8.310 nan 0.000 0.506 28 W N 1.167 122.520 121.300 0.090 0.000 3.025 28 W HA 0.702 5.365 4.660 0.006 0.000 0.343 28 W C -1.790 174.757 176.519 0.048 0.000 1.246 28 W CA -0.932 56.472 57.345 0.100 0.000 1.178 28 W CB 0.668 30.207 29.460 0.133 0.000 1.463 28 W HN 0.163 nan 8.180 nan 0.000 0.578 29 K N 2.019 122.523 120.400 0.174 0.000 2.182 29 K HA 0.322 4.646 4.320 0.006 0.000 0.262 29 K C -0.741 175.960 176.600 0.169 0.000 0.957 29 K CA -0.800 55.508 56.287 0.035 0.000 0.842 29 K CB 1.809 34.326 32.500 0.028 0.000 1.099 29 K HN 0.488 nan 8.250 nan 0.000 0.438 30 E N 1.859 122.110 120.200 0.087 0.000 2.134 30 E HA 0.115 4.468 4.350 0.006 0.000 0.278 30 E C -0.736 175.930 176.600 0.109 0.000 0.959 30 E CA -0.561 55.946 56.400 0.179 0.000 0.783 30 E CB 1.653 31.456 29.700 0.171 0.000 1.095 30 E HN 0.309 nan 8.360 nan 0.000 0.399 31 E N 2.740 123.007 120.200 0.112 0.000 2.070 31 E HA 0.196 4.550 4.350 0.006 0.000 0.261 31 E C -1.075 175.571 176.600 0.076 0.000 0.926 31 E CA -0.639 55.805 56.400 0.074 0.000 0.760 31 E CB 0.640 30.374 29.700 0.057 0.000 1.133 31 E HN 0.107 nan 8.360 nan 0.000 0.420 32 V N 4.508 124.466 119.914 0.074 0.000 2.572 32 V HA 0.159 4.283 4.120 0.006 0.000 0.291 32 V C 0.024 176.155 176.094 0.061 0.000 1.039 32 V CA -0.438 61.903 62.300 0.068 0.000 1.055 32 V CB 1.311 33.177 31.823 0.072 0.000 0.969 32 V HN 0.433 nan 8.190 nan 0.000 0.482 33 V N 5.089 125.027 119.914 0.039 0.000 2.334 33 V HA 0.331 4.454 4.120 0.006 0.000 0.281 33 V C 0.550 176.763 176.094 0.200 0.000 1.016 33 V CA -0.492 61.865 62.300 0.095 0.000 0.832 33 V CB 1.671 33.491 31.823 -0.005 0.000 0.999 33 V HN 1.067 nan 8.190 nan 0.000 0.439 34 T N 1.936 116.601 114.554 0.185 0.000 2.828 34 T HA 0.313 4.667 4.350 0.006 0.000 0.290 34 T C 1.351 176.185 174.700 0.223 0.000 1.019 34 T CA -0.425 61.776 62.100 0.169 0.000 1.031 34 T CB 1.510 70.445 68.868 0.112 0.000 1.001 34 T HN 0.166 nan 8.240 nan 0.000 0.531 35 V N 0.949 120.949 119.914 0.143 0.000 2.332 35 V HA -0.153 3.971 4.120 0.006 0.000 0.248 35 V C 2.816 179.011 176.094 0.170 0.000 1.055 35 V CA 2.297 64.675 62.300 0.131 0.000 1.038 35 V CB -1.115 30.732 31.823 0.040 0.000 0.651 35 V HN 1.058 nan 8.190 nan 0.000 0.450 36 E N 0.035 120.308 120.200 0.122 0.000 2.077 36 E HA -0.210 4.144 4.350 0.006 0.000 0.193 36 E C 2.247 178.921 176.600 0.122 0.000 0.989 36 E CA 1.806 58.265 56.400 0.099 0.000 0.800 36 E CB -0.084 29.657 29.700 0.068 0.000 0.746 36 E HN 0.655 nan 8.360 nan 0.000 0.452 37 T N 0.610 115.261 114.554 0.161 0.000 2.708 37 T HA -0.180 4.174 4.350 0.006 0.000 0.266 37 T C 1.254 176.092 174.700 0.230 0.000 1.037 37 T CA 1.132 63.334 62.100 0.171 0.000 1.146 37 T CB -0.476 68.504 68.868 0.188 0.000 0.865 37 T HN 0.429 nan 8.240 nan 0.000 0.435 38 W N 1.940 123.313 121.300 0.121 0.000 2.354 38 W HA -0.154 4.508 4.660 0.003 0.000 0.315 38 W C 2.084 178.655 176.519 0.087 0.000 1.206 38 W CA 1.173 58.610 57.345 0.153 0.000 1.290 38 W CB -0.222 29.399 29.460 0.269 0.000 1.152 38 W HN 0.354 nan 8.180 nan 0.000 0.489 39 Q N -0.080 119.803 119.800 0.138 0.000 2.368 39 Q HA -0.232 4.112 4.340 0.006 0.000 0.210 39 Q C 1.969 177.932 176.000 -0.061 0.000 0.982 39 Q CA 1.116 56.920 55.803 0.002 0.000 0.884 39 Q CB -0.395 28.378 28.738 0.058 0.000 0.933 39 Q HN 0.262 nan 8.270 nan 0.000 0.460 40 E N 0.038 120.216 120.200 -0.038 0.000 2.204 40 E HA -0.172 4.182 4.350 0.006 0.000 0.195 40 E C 1.388 177.924 176.600 -0.107 0.000 0.990 40 E CA 1.209 57.581 56.400 -0.047 0.000 0.821 40 E CB -0.038 29.656 29.700 -0.010 0.000 0.750 40 E HN 0.503 nan 8.360 nan 0.000 0.477 41 G N 0.147 108.821 108.800 -0.210 0.000 2.253 41 G HA2 -0.384 3.580 3.960 0.006 0.000 0.251 41 G HA3 -0.384 3.580 3.960 0.006 0.000 0.251 41 G C 1.222 175.983 174.900 -0.232 0.000 0.998 41 G CA 1.233 46.171 45.100 -0.271 0.000 0.621 41 G HN 0.426 nan 8.290 nan 0.000 0.524 42 S N -0.372 115.238 115.700 -0.149 0.000 2.348 42 S HA 0.002 4.476 4.470 0.006 0.000 0.221 42 S C 2.356 176.895 174.600 -0.102 0.000 1.033 42 S CA 2.073 60.214 58.200 -0.098 0.000 1.010 42 S CB -0.230 62.942 63.200 -0.046 0.000 0.891 42 S HN 0.999 nan 8.310 nan 0.000 0.442 43 L N 2.294 123.462 121.223 -0.092 0.000 1.989 43 L HA -0.026 4.318 4.340 0.006 0.000 0.211 43 L C 2.380 179.183 176.870 -0.112 0.000 1.071 43 L CA 2.398 57.229 54.840 -0.015 0.000 0.749 43 L CB -1.010 41.133 42.059 0.140 0.000 0.890 43 L HN 0.351 nan 8.230 nan 0.000 0.431 44 K N -0.677 119.409 120.400 -0.523 0.000 2.044 44 K HA -0.248 4.076 4.320 0.006 0.000 0.210 44 K C 1.968 178.426 176.600 -0.236 0.000 1.049 44 K CA 1.787 57.680 56.287 -0.656 0.000 0.927 44 K CB -0.384 31.407 32.500 -1.181 0.000 0.713 44 K HN 0.459 nan 8.250 nan 0.000 0.443 45 A N 0.833 123.524 122.820 -0.215 0.000 1.940 45 A HA -0.183 4.141 4.320 0.006 0.000 0.219 45 A C 2.093 179.625 177.584 -0.086 0.000 1.176 45 A CA 2.323 54.285 52.037 -0.126 0.000 0.631 45 A CB -0.747 18.187 19.000 -0.109 0.000 0.814 45 A HN 0.621 nan 8.150 nan 0.000 0.446 46 S N -1.697 113.967 115.700 -0.059 0.000 2.489 46 S HA -0.003 4.471 4.470 0.006 0.000 0.228 46 S C 0.725 175.308 174.600 -0.027 0.000 0.995 46 S CA 0.341 58.529 58.200 -0.020 0.000 0.934 46 S CB -1.142 62.073 63.200 0.026 0.000 0.771 46 S HN 0.454 nan 8.310 nan 0.000 0.522 47 C N 2.620 121.889 119.300 -0.052 0.000 2.632 47 C HA 0.339 4.803 4.460 0.006 0.000 0.415 47 C C 1.906 176.582 174.990 -0.523 0.000 1.332 47 C CA -0.688 58.178 59.018 -0.254 0.000 1.874 47 C CB -0.010 27.733 27.740 0.006 0.000 2.596 47 C HN 0.632 nan 8.230 nan 0.000 0.590 48 L N 3.534 124.097 121.223 -1.100 0.000 2.021 48 L HA -0.176 4.167 4.340 0.006 0.000 0.215 48 L C 1.244 177.693 176.870 -0.703 0.000 1.074 48 L CA 2.333 56.651 54.840 -0.871 0.000 0.760 48 L CB -0.540 40.884 42.059 -1.060 0.000 0.889 48 L HN 0.793 nan 8.230 nan 0.000 0.433 49 Y N -0.438 119.679 120.300 -0.306 0.000 2.636 49 Y HA 0.489 5.041 4.550 0.003 0.000 0.260 49 Y C 1.599 177.480 175.900 -0.032 0.000 1.177 49 Y CA -0.349 57.686 58.100 -0.109 0.000 1.209 49 Y CB -0.139 38.291 38.460 -0.049 0.000 1.166 49 Y HN 0.224 nan 8.280 nan 0.000 0.531 50 G N 0.542 109.367 108.800 0.042 0.000 2.203 50 G HA2 -0.262 3.702 3.960 0.006 0.000 0.263 50 G HA3 -0.262 3.702 3.960 0.006 0.000 0.263 50 G C 0.039 175.163 174.900 0.373 0.000 1.012 50 G CA 0.413 45.596 45.100 0.138 0.000 0.749 50 G HN 0.428 nan 8.290 nan 0.000 0.512 51 Q N -1.642 118.371 119.800 0.354 0.000 2.605 51 Q HA 0.802 5.146 4.340 0.006 0.000 0.296 51 Q C -0.235 175.961 176.000 0.326 0.000 1.056 51 Q CA -1.029 55.013 55.803 0.400 0.000 0.778 51 Q CB 1.810 30.714 28.738 0.276 0.000 1.497 51 Q HN 0.229 nan 8.270 nan 0.000 0.443 52 L N 1.190 122.507 121.223 0.157 0.000 2.303 52 L HA 0.639 4.983 4.340 0.006 0.000 0.266 52 L C -2.188 174.809 176.870 0.213 0.000 1.011 52 L CA -2.090 52.816 54.840 0.111 0.000 0.818 52 L CB 1.559 43.433 42.059 -0.309 0.000 1.326 52 L HN 0.465 nan 8.230 nan 0.000 0.435 53 P HA 0.129 nan 4.420 nan 0.000 0.274 53 P C -1.536 175.831 177.300 0.113 0.000 1.246 53 P CA -0.410 62.717 63.100 0.045 0.000 0.795 53 P CB 1.257 32.809 31.700 -0.248 0.000 1.006 54 K N 1.199 121.640 120.400 0.069 0.000 2.324 54 K HA 0.503 4.827 4.320 0.006 0.000 0.253 54 K C -1.871 174.719 176.600 -0.016 0.000 0.932 54 K CA -0.683 55.564 56.287 -0.066 0.000 0.799 54 K CB 1.097 33.603 32.500 0.009 0.000 1.154 54 K HN 0.334 nan 8.250 nan 0.000 0.425 55 F N 2.434 122.210 119.950 -0.289 0.000 2.551 55 F HA 0.355 4.885 4.527 0.005 0.000 0.316 55 F C -1.018 174.684 175.800 -0.163 0.000 1.089 55 F CA -0.452 57.437 58.000 -0.186 0.000 0.915 55 F CB 2.272 41.158 39.000 -0.190 0.000 1.186 55 F HN 0.521 nan 8.300 nan 0.000 0.456 56 Q N 3.580 123.032 119.800 -0.581 0.000 2.340 56 Q HA 0.330 4.673 4.340 0.006 0.000 0.268 56 Q C -1.844 173.920 176.000 -0.393 0.000 1.031 56 Q CA -0.385 55.205 55.803 -0.355 0.000 0.804 56 Q CB 1.570 30.166 28.738 -0.236 0.000 1.286 56 Q HN 0.538 nan 8.270 nan 0.000 0.448 57 D N 3.171 123.502 120.400 -0.115 0.000 2.443 57 D HA 0.317 4.960 4.640 0.006 0.000 0.281 57 D C -0.528 175.770 176.300 -0.004 0.000 1.210 57 D CA 0.200 54.230 54.000 0.049 0.000 0.875 57 D CB 0.181 41.185 40.800 0.341 0.000 1.125 57 D HN 0.834 nan 8.370 nan 0.000 0.503 58 G N 3.454 112.213 108.800 -0.067 0.000 2.222 58 G HA2 -0.264 3.699 3.960 0.006 0.000 0.234 58 G HA3 -0.264 3.699 3.960 0.006 0.000 0.234 58 G C 0.572 175.452 174.900 -0.033 0.000 0.698 58 G CA 0.786 45.852 45.100 -0.057 0.000 1.094 58 G HN 0.628 nan 8.290 nan 0.000 0.316 59 D N -2.262 118.115 120.400 -0.038 0.000 2.154 59 D HA -0.231 4.413 4.640 0.006 0.000 0.165 59 D C 0.820 177.103 176.300 -0.028 0.000 1.405 59 D CA 1.718 55.701 54.000 -0.028 0.000 1.308 59 D CB -0.938 39.851 40.800 -0.018 0.000 1.265 59 D HN 1.046 nan 8.370 nan 0.000 0.498 60 L N 1.231 122.436 121.223 -0.030 0.000 2.276 60 L HA 0.540 4.884 4.340 0.006 0.000 0.286 60 L C -0.416 176.412 176.870 -0.070 0.000 1.061 60 L CA 0.508 55.322 54.840 -0.043 0.000 0.807 60 L CB 1.463 43.496 42.059 -0.044 0.000 1.177 60 L HN -0.041 nan 8.230 nan 0.000 0.429 61 T N 6.616 121.121 114.554 -0.082 0.000 2.792 61 T HA 0.630 4.984 4.350 0.006 0.000 0.280 61 T C -0.408 174.180 174.700 -0.186 0.000 0.990 61 T CA -0.326 61.689 62.100 -0.140 0.000 0.960 61 T CB 0.758 69.555 68.868 -0.118 0.000 0.939 61 T HN 0.450 nan 8.240 nan 0.000 0.439 62 L N 2.955 124.027 121.223 -0.252 0.000 2.341 62 L HA 0.698 5.041 4.340 0.006 0.000 0.267 62 L C -1.223 175.386 176.870 -0.435 0.000 1.009 62 L CA -1.144 53.562 54.840 -0.223 0.000 0.819 62 L CB 1.772 43.769 42.059 -0.103 0.000 1.323 62 L HN 0.591 nan 8.230 nan 0.000 0.425 63 Y N -0.299 120.039 120.300 0.063 0.000 2.633 63 Y HA 0.512 5.067 4.550 0.009 0.000 0.339 63 Y C -0.728 175.231 175.900 0.098 0.000 1.045 63 Y CA -0.801 57.361 58.100 0.103 0.000 1.098 63 Y CB 1.589 40.137 38.460 0.148 0.000 1.296 63 Y HN 0.433 nan 8.280 nan 0.000 0.494 64 Q N 0.019 119.976 119.800 0.262 0.000 2.554 64 Q HA -0.129 4.214 4.340 0.006 0.000 0.224 64 Q C 0.866 176.858 176.000 -0.012 0.000 1.291 64 Q CA 0.581 56.453 55.803 0.115 0.000 0.526 64 Q CB -1.014 27.793 28.738 0.114 0.000 0.663 64 Q HN 0.995 nan 8.270 nan 0.000 0.319 65 S N 1.592 117.261 115.700 -0.052 0.000 2.374 65 S HA -0.262 4.212 4.470 0.006 0.000 0.227 65 S C 1.157 175.655 174.600 -0.170 0.000 1.037 65 S CA 1.946 60.061 58.200 -0.142 0.000 1.024 65 S CB -0.142 62.981 63.200 -0.129 0.000 0.861 65 S HN 0.668 nan 8.310 nan 0.000 0.456 66 N N 0.834 119.467 118.700 -0.112 0.000 2.331 66 N HA 0.014 4.758 4.740 0.006 0.000 0.180 66 N C 1.608 177.001 175.510 -0.195 0.000 1.019 66 N CA 1.353 54.323 53.050 -0.133 0.000 0.881 66 N CB -0.334 38.122 38.487 -0.052 0.000 0.972 66 N HN 0.409 nan 8.380 nan 0.000 0.435 67 T N 0.763 115.235 114.554 -0.136 0.000 2.777 67 T HA 0.030 4.384 4.350 0.006 0.000 0.266 67 T C 1.849 176.428 174.700 -0.202 0.000 1.040 67 T CA 0.695 62.722 62.100 -0.121 0.000 1.141 67 T CB -0.097 68.750 68.868 -0.035 0.000 0.868 67 T HN 0.168 nan 8.240 nan 0.000 0.444 68 I N 0.668 121.070 120.570 -0.280 0.000 2.252 68 I HA -0.118 4.056 4.170 0.006 0.000 0.245 68 I C 2.219 178.030 176.117 -0.510 0.000 1.102 68 I CA 1.091 62.110 61.300 -0.468 0.000 1.385 68 I CB -0.357 37.236 38.000 -0.679 0.000 1.064 68 I HN 0.192 nan 8.210 nan 0.000 0.414 69 L N 0.149 121.080 121.223 -0.487 0.000 2.017 69 L HA -0.208 4.136 4.340 0.006 0.000 0.208 69 L C 2.802 179.154 176.870 -0.863 0.000 1.073 69 L CA 1.494 55.999 54.840 -0.558 0.000 0.745 69 L CB -0.538 41.274 42.059 -0.412 0.000 0.894 69 L HN 0.160 nan 8.230 nan 0.000 0.432 70 R N -1.262 118.684 120.500 -0.924 0.000 2.096 70 R HA -0.208 4.136 4.340 0.006 0.000 0.235 70 R C 2.310 178.417 176.300 -0.322 0.000 1.127 70 R CA 1.453 57.000 56.100 -0.922 0.000 0.968 70 R CB -0.470 29.568 30.300 -0.437 0.000 0.861 70 R HN 0.388 nan 8.270 nan 0.000 0.440 71 H N 0.966 119.851 119.070 -0.308 0.000 2.321 71 H HA -0.056 4.504 4.556 0.006 0.000 0.300 71 H C 1.882 177.123 175.328 -0.146 0.000 1.087 71 H CA 1.687 57.637 56.048 -0.163 0.000 1.319 71 H CB -0.235 29.432 29.762 -0.157 0.000 1.379 71 H HN 0.048 nan 8.280 nan 0.000 0.501 72 L N -0.634 120.368 121.223 -0.367 0.000 2.056 72 L HA -0.057 4.287 4.340 0.006 0.000 0.207 72 L C 2.834 179.573 176.870 -0.218 0.000 1.078 72 L CA 1.120 55.739 54.840 -0.370 0.000 0.749 72 L CB -0.755 41.044 42.059 -0.433 0.000 0.901 72 L HN 0.503 nan 8.230 nan 0.000 0.433 73 G N -0.460 108.230 108.800 -0.183 0.000 2.432 73 G HA2 -0.264 3.699 3.960 0.006 0.000 0.219 73 G HA3 -0.264 3.699 3.960 0.006 0.000 0.219 73 G C 1.776 176.788 174.900 0.185 0.000 1.135 73 G CA 0.554 45.692 45.100 0.064 0.000 0.767 73 G HN 0.254 nan 8.290 nan 0.000 0.550 74 R N 0.203 120.797 120.500 0.157 0.000 2.075 74 R HA -0.054 4.289 4.340 0.006 0.000 0.226 74 R C 2.836 179.145 176.300 0.015 0.000 1.114 74 R CA 1.865 58.064 56.100 0.164 0.000 0.972 74 R CB -0.385 29.987 30.300 0.120 0.000 0.869 74 R HN 0.449 nan 8.270 nan 0.000 0.437 75 T N -1.750 112.739 114.554 -0.108 0.000 3.043 75 T HA 0.052 4.405 4.350 0.006 0.000 0.263 75 T C 1.668 176.343 174.700 -0.042 0.000 1.094 75 T CA 0.543 62.581 62.100 -0.104 0.000 1.127 75 T CB 0.068 68.806 68.868 -0.217 0.000 0.905 75 T HN 0.186 nan 8.240 nan 0.000 0.490 76 L N 0.586 121.786 121.223 -0.037 0.000 2.640 76 L HA 0.434 4.777 4.340 0.006 0.000 0.230 76 L C 1.590 178.468 176.870 0.014 0.000 1.123 76 L CA 0.120 54.955 54.840 -0.009 0.000 0.900 76 L CB -0.215 41.826 42.059 -0.031 0.000 1.146 76 L HN 0.534 nan 8.230 nan 0.000 0.484 77 G N 1.495 110.318 108.800 0.037 0.000 2.256 77 G HA2 -0.263 3.701 3.960 0.006 0.000 0.272 77 G HA3 -0.263 3.701 3.960 0.006 0.000 0.272 77 G C 0.101 175.037 174.900 0.059 0.000 1.076 77 G CA -0.062 45.070 45.100 0.053 0.000 0.882 77 G HN 0.325 nan 8.290 nan 0.000 0.497 78 L N -0.766 120.518 121.223 0.101 0.000 3.100 78 L HA 0.421 4.765 4.340 0.006 0.000 0.259 78 L C 0.271 177.223 176.870 0.136 0.000 1.316 78 L CA -0.596 54.289 54.840 0.074 0.000 0.992 78 L CB 0.340 42.452 42.059 0.089 0.000 1.390 78 L HN 0.198 nan 8.230 nan 0.000 0.550 79 Y N 0.914 121.245 120.300 0.052 0.000 2.685 79 Y HA 0.506 5.059 4.550 0.006 0.000 0.257 79 Y C 0.886 176.785 175.900 -0.002 0.000 1.053 79 Y CA -0.470 57.673 58.100 0.073 0.000 1.106 79 Y CB 0.850 39.407 38.460 0.162 0.000 1.193 79 Y HN 0.349 nan 8.280 nan 0.000 0.602 80 G N 1.310 110.183 108.800 0.122 0.000 2.781 80 G HA2 -0.293 3.671 3.960 0.006 0.000 0.683 80 G HA3 -0.293 3.671 3.960 0.006 0.000 0.683 80 G C 0.730 175.664 174.900 0.056 0.000 1.390 80 G CA -0.116 45.026 45.100 0.069 0.000 0.850 80 G HN 0.454 nan 8.290 nan 0.000 0.557 81 K N -0.408 120.011 120.400 0.032 0.000 2.243 81 K HA 0.214 4.537 4.320 0.006 0.000 0.201 81 K C 0.618 177.228 176.600 0.016 0.000 1.051 81 K CA 1.632 57.932 56.287 0.022 0.000 0.970 81 K CB 0.124 32.635 32.500 0.018 0.000 0.755 81 K HN 0.845 nan 8.250 nan 0.000 0.465 82 D N -1.045 119.365 120.400 0.015 0.000 2.752 82 D HA 0.031 4.675 4.640 0.006 0.000 0.313 82 D C 0.395 176.693 176.300 -0.003 0.000 1.225 82 D CA -0.814 53.187 54.000 0.002 0.000 0.976 82 D CB 0.616 41.418 40.800 0.002 0.000 1.443 82 D HN -0.105 nan 8.370 nan 0.000 0.515 83 Q N -0.798 118.992 119.800 -0.015 0.000 2.135 83 Q HA -0.255 4.088 4.340 0.006 0.000 0.204 83 Q C 1.825 177.824 176.000 -0.001 0.000 0.981 83 Q CA 1.913 57.703 55.803 -0.022 0.000 0.856 83 Q CB -0.044 28.680 28.738 -0.023 0.000 0.902 83 Q HN 0.611 nan 8.270 nan 0.000 0.425 84 Q N 0.817 120.620 119.800 0.004 0.000 2.050 84 Q HA -0.204 4.140 4.340 0.006 0.000 0.202 84 Q C 1.654 177.666 176.000 0.020 0.000 0.980 84 Q CA 1.375 57.184 55.803 0.010 0.000 0.840 84 Q CB 0.143 28.885 28.738 0.006 0.000 0.898 84 Q HN 0.389 nan 8.270 nan 0.000 0.424 85 E N -0.057 120.158 120.200 0.025 0.000 2.150 85 E HA -0.150 4.204 4.350 0.006 0.000 0.193 85 E C 1.939 178.580 176.600 0.068 0.000 0.985 85 E CA 0.677 57.097 56.400 0.034 0.000 0.814 85 E CB -0.087 29.631 29.700 0.031 0.000 0.752 85 E HN 0.486 nan 8.360 nan 0.000 0.466 86 A N 1.739 124.613 122.820 0.090 0.000 1.940 86 A HA -0.144 4.180 4.320 0.006 0.000 0.219 86 A C 2.410 180.109 177.584 0.191 0.000 1.176 86 A CA 1.755 53.903 52.037 0.184 0.000 0.631 86 A CB -0.518 18.478 19.000 -0.007 0.000 0.814 86 A HN 0.288 nan 8.150 nan 0.000 0.446 87 A N -0.419 122.457 122.820 0.094 0.000 1.930 87 A HA 0.050 4.374 4.320 0.006 0.000 0.217 87 A C 2.138 179.762 177.584 0.067 0.000 1.175 87 A CA 1.333 53.419 52.037 0.082 0.000 0.627 87 A CB -0.506 18.520 19.000 0.043 0.000 0.815 87 A HN 0.473 nan 8.150 nan 0.000 0.443 88 L N -0.655 120.594 121.223 0.043 0.000 2.056 88 L HA -0.134 4.209 4.340 0.006 0.000 0.207 88 L C 2.501 179.367 176.870 -0.006 0.000 1.078 88 L CA 0.893 55.741 54.840 0.013 0.000 0.749 88 L CB -0.657 41.402 42.059 0.000 0.000 0.901 88 L HN 0.221 nan 8.230 nan 0.000 0.433 89 V N -0.055 119.849 119.914 -0.016 0.000 2.287 89 V HA -0.316 3.807 4.120 0.006 0.000 0.248 89 V C 2.184 178.209 176.094 -0.115 0.000 1.053 89 V CA 2.006 64.211 62.300 -0.157 0.000 1.027 89 V CB -0.517 31.145 31.823 -0.270 0.000 0.646 89 V HN 0.441 nan 8.190 nan 0.000 0.447 90 D N -0.650 119.794 120.400 0.074 0.000 2.117 90 D HA -0.219 4.425 4.640 0.006 0.000 0.197 90 D C 2.059 178.411 176.300 0.087 0.000 0.987 90 D CA 1.678 55.770 54.000 0.153 0.000 0.829 90 D CB -0.274 40.658 40.800 0.221 0.000 0.961 90 D HN 0.420 nan 8.370 nan 0.000 0.460 91 M N 0.363 119.996 119.600 0.056 0.000 2.159 91 M HA -0.165 4.318 4.480 0.006 0.000 0.263 91 M C 1.841 178.167 176.300 0.042 0.000 1.063 91 M CA 1.183 56.504 55.300 0.036 0.000 1.110 91 M CB 0.170 32.777 32.600 0.013 0.000 1.374 91 M HN -0.149 nan 8.290 nan 0.000 0.411 92 V N 0.693 120.627 119.914 0.034 0.000 2.323 92 V HA -0.261 3.863 4.120 0.006 0.000 0.244 92 V C 2.246 178.406 176.094 0.110 0.000 1.041 92 V CA 2.084 64.439 62.300 0.093 0.000 1.025 92 V CB -1.138 30.701 31.823 0.026 0.000 0.656 92 V HN 0.612 nan 8.190 nan 0.000 0.451 93 N N 0.235 118.957 118.700 0.036 0.000 2.104 93 N HA -0.216 4.527 4.740 0.006 0.000 0.190 93 N C 1.502 177.078 175.510 0.110 0.000 1.024 93 N CA 1.822 54.919 53.050 0.078 0.000 0.853 93 N CB -0.069 38.524 38.487 0.176 0.000 1.008 93 N HN 0.444 nan 8.380 nan 0.000 0.424 94 D N -0.171 120.294 120.400 0.107 0.000 2.144 94 D HA -0.077 4.567 4.640 0.006 0.000 0.199 94 D C 1.795 178.158 176.300 0.106 0.000 0.984 94 D CA 0.986 55.042 54.000 0.095 0.000 0.834 94 D CB -0.727 40.119 40.800 0.077 0.000 0.955 94 D HN 0.412 nan 8.370 nan 0.000 0.465 95 G N 0.570 109.451 108.800 0.135 0.000 2.402 95 G HA2 -0.194 3.770 3.960 0.006 0.000 0.216 95 G HA3 -0.194 3.770 3.960 0.006 0.000 0.216 95 G C 1.861 176.944 174.900 0.304 0.000 1.162 95 G CA 0.645 45.859 45.100 0.190 0.000 0.777 95 G HN 0.231 nan 8.290 nan 0.000 0.539 96 V N 0.937 120.999 119.914 0.248 0.000 2.343 96 V HA -0.169 3.954 4.120 0.006 0.000 0.247 96 V C 2.705 178.855 176.094 0.092 0.000 1.051 96 V CA 2.335 64.680 62.300 0.074 0.000 1.036 96 V CB -0.296 31.493 31.823 -0.057 0.000 0.654 96 V HN 0.477 nan 8.190 nan 0.000 0.451 97 E N 0.641 120.901 120.200 0.099 0.000 2.085 97 E HA -0.235 4.119 4.350 0.006 0.000 0.194 97 E C 1.783 178.451 176.600 0.113 0.000 0.994 97 E CA 1.756 58.213 56.400 0.095 0.000 0.801 97 E CB -0.411 29.336 29.700 0.080 0.000 0.743 97 E HN 0.589 nan 8.360 nan 0.000 0.453 98 D N -0.332 120.137 120.400 0.115 0.000 2.117 98 D HA -0.147 4.497 4.640 0.006 0.000 0.197 98 D C 1.877 178.264 176.300 0.146 0.000 0.987 98 D CA 0.975 55.042 54.000 0.112 0.000 0.829 98 D CB -0.329 40.523 40.800 0.087 0.000 0.961 98 D HN 0.231 nan 8.370 nan 0.000 0.460 99 L N 0.877 122.199 121.223 0.165 0.000 2.109 99 L HA -0.027 4.317 4.340 0.006 0.000 0.207 99 L C 2.189 179.237 176.870 0.296 0.000 1.086 99 L CA 1.437 56.398 54.840 0.202 0.000 0.760 99 L CB -0.379 41.772 42.059 0.153 0.000 0.910 99 L HN -0.142 nan 8.230 nan 0.000 0.437 100 R N -1.266 119.375 120.500 0.234 0.000 2.096 100 R HA -0.212 4.132 4.340 0.006 0.000 0.235 100 R C 2.550 179.038 176.300 0.313 0.000 1.127 100 R CA 1.680 57.944 56.100 0.274 0.000 0.968 100 R CB -0.836 29.567 30.300 0.172 0.000 0.861 100 R HN 0.628 nan 8.270 nan 0.000 0.440 101 C N 1.027 120.466 119.300 0.231 0.000 2.432 101 C HA -0.036 4.428 4.460 0.006 0.000 0.277 101 C C 2.285 177.416 174.990 0.235 0.000 1.249 101 C CA 1.075 60.211 59.018 0.196 0.000 1.725 101 C CB -0.586 27.236 27.740 0.137 0.000 2.028 101 C HN 0.492 nan 8.230 nan 0.000 0.477 102 K N -0.881 119.689 120.400 0.285 0.000 2.057 102 K HA -0.170 4.153 4.320 0.006 0.000 0.207 102 K C 1.983 178.855 176.600 0.455 0.000 1.049 102 K CA 1.950 58.450 56.287 0.355 0.000 0.931 102 K CB -0.619 32.103 32.500 0.369 0.000 0.714 102 K HN 0.722 nan 8.250 nan 0.000 0.440 103 Y N 2.037 122.560 120.300 0.373 0.000 2.097 103 Y HA -0.245 4.309 4.550 0.007 0.000 0.282 103 Y C 1.905 177.849 175.900 0.075 0.000 1.152 103 Y CA 1.471 59.661 58.100 0.151 0.000 1.136 103 Y CB -0.311 38.270 38.460 0.201 0.000 0.975 103 Y HN -0.063 nan 8.280 nan 0.000 0.498 104 I N -0.710 119.969 120.570 0.182 0.000 2.208 104 I HA -0.347 3.827 4.170 0.006 0.000 0.245 104 I C 2.810 179.013 176.117 0.143 0.000 1.097 104 I CA 1.713 63.107 61.300 0.157 0.000 1.363 104 I CB -0.698 37.448 38.000 0.243 0.000 1.051 104 I HN 0.297 nan 8.210 nan 0.000 0.413 105 S N 1.011 116.786 115.700 0.125 0.000 2.359 105 S HA -0.214 4.260 4.470 0.006 0.000 0.224 105 S C 2.009 176.645 174.600 0.061 0.000 1.035 105 S CA 1.583 59.849 58.200 0.110 0.000 1.018 105 S CB -0.372 62.902 63.200 0.123 0.000 0.876 105 S HN 0.341 nan 8.310 nan 0.000 0.448 106 L N 2.139 123.354 121.223 -0.014 0.000 1.955 106 L HA -0.060 4.283 4.340 0.006 0.000 0.213 106 L C 2.140 178.954 176.870 -0.095 0.000 1.072 106 L CA 1.929 56.709 54.840 -0.101 0.000 0.755 106 L CB -0.905 40.942 42.059 -0.353 0.000 0.888 106 L HN 0.313 nan 8.230 nan 0.000 0.432 107 I N -0.771 119.645 120.570 -0.258 0.000 2.145 107 I HA -0.362 3.812 4.170 0.006 0.000 0.244 107 I C 2.471 178.364 176.117 -0.374 0.000 1.075 107 I CA 2.035 63.110 61.300 -0.375 0.000 1.332 107 I CB -1.372 36.198 38.000 -0.716 0.000 1.033 107 I HN 0.376 nan 8.210 nan 0.000 0.410 108 Y N 0.183 120.412 120.300 -0.117 0.000 2.478 108 Y HA -0.031 4.523 4.550 0.007 0.000 0.261 108 Y C 2.333 178.209 175.900 -0.039 0.000 1.127 108 Y CA 1.028 59.081 58.100 -0.079 0.000 1.288 108 Y CB -0.042 38.376 38.460 -0.071 0.000 1.084 108 Y HN 0.299 nan 8.280 nan 0.000 0.530 109 T N -4.720 109.899 114.554 0.108 0.000 2.969 109 T HA 0.166 4.519 4.350 0.006 0.000 0.258 109 T C 0.574 175.305 174.700 0.053 0.000 0.962 109 T CA -0.057 62.088 62.100 0.076 0.000 0.903 109 T CB -0.112 68.801 68.868 0.074 0.000 1.177 109 T HN 0.241 nan 8.240 nan 0.000 0.511 110 N N -0.498 118.231 118.700 0.049 0.000 2.550 110 N HA 0.157 4.901 4.740 0.006 0.000 0.277 110 N C -0.167 175.357 175.510 0.023 0.000 1.595 110 N CA -0.200 52.871 53.050 0.036 0.000 0.888 110 N CB 0.451 38.957 38.487 0.032 0.000 1.424 110 N HN 0.173 nan 8.380 nan 0.000 0.501 111 Y N 1.584 121.829 120.300 -0.092 0.000 2.049 111 Y HA -0.231 4.321 4.550 0.005 0.000 0.277 111 Y C 1.852 177.706 175.900 -0.077 0.000 1.143 111 Y CA 2.199 60.224 58.100 -0.125 0.000 1.115 111 Y CB 0.082 38.443 38.460 -0.165 0.000 0.975 111 Y HN 0.230 nan 8.280 nan 0.000 0.487 112 E N 0.396 120.632 120.200 0.061 0.000 2.035 112 E HA -0.253 4.101 4.350 0.006 0.000 0.204 112 E C 2.282 178.835 176.600 -0.079 0.000 1.025 112 E CA 1.943 58.336 56.400 -0.012 0.000 0.835 112 E CB -0.907 28.826 29.700 0.055 0.000 0.764 112 E HN 0.537 nan 8.360 nan 0.000 0.457 113 A N -0.231 122.567 122.820 -0.037 0.000 2.119 113 A HA 0.107 4.430 4.320 0.006 0.000 0.217 113 A C 2.114 179.676 177.584 -0.037 0.000 1.153 113 A CA 1.410 53.430 52.037 -0.030 0.000 0.692 113 A CB -0.400 18.597 19.000 -0.006 0.000 0.799 113 A HN 0.305 nan 8.150 nan 0.000 0.458 114 G N -1.042 107.723 108.800 -0.059 0.000 3.044 114 G HA2 0.062 4.026 3.960 0.006 0.000 0.223 114 G HA3 0.062 4.026 3.960 0.006 0.000 0.223 114 G C 1.296 176.166 174.900 -0.049 0.000 1.123 114 G CA 0.580 45.662 45.100 -0.030 0.000 0.765 114 G HN 0.484 nan 8.290 nan 0.000 0.546 115 K N 0.845 121.129 120.400 -0.193 0.000 2.103 115 K HA -0.150 4.173 4.320 0.006 0.000 0.207 115 K C 1.910 178.480 176.600 -0.051 0.000 1.048 115 K CA 1.781 57.927 56.287 -0.234 0.000 0.930 115 K CB -0.131 32.049 32.500 -0.534 0.000 0.716 115 K HN 0.214 nan 8.250 nan 0.000 0.444 116 D N 0.758 121.129 120.400 -0.049 0.000 2.092 116 D HA -0.192 4.452 4.640 0.006 0.000 0.193 116 D C 1.452 177.776 176.300 0.040 0.000 0.994 116 D CA 1.771 55.770 54.000 -0.002 0.000 0.828 116 D CB -0.025 40.769 40.800 -0.011 0.000 0.963 116 D HN 0.238 nan 8.370 nan 0.000 0.450 117 D N -0.892 119.535 120.400 0.046 0.000 2.097 117 D HA -0.196 4.447 4.640 0.006 0.000 0.195 117 D C 1.894 178.246 176.300 0.086 0.000 0.989 117 D CA 0.791 54.824 54.000 0.054 0.000 0.827 117 D CB -0.632 40.197 40.800 0.048 0.000 0.966 117 D HN 0.337 nan 8.370 nan 0.000 0.456 118 Y N 2.227 122.532 120.300 0.009 0.000 2.081 118 Y HA -0.287 4.266 4.550 0.005 0.000 0.280 118 Y C 2.386 178.327 175.900 0.068 0.000 1.163 118 Y CA 1.356 59.483 58.100 0.044 0.000 1.135 118 Y CB -0.452 38.029 38.460 0.037 0.000 0.970 118 Y HN -0.221 nan 8.280 nan 0.000 0.498 119 V N 0.445 120.542 119.914 0.303 0.000 2.407 119 V HA -0.307 3.816 4.120 0.006 0.000 0.248 119 V C 2.167 178.328 176.094 0.112 0.000 1.055 119 V CA 2.279 64.716 62.300 0.228 0.000 1.049 119 V CB -0.587 31.336 31.823 0.167 0.000 0.662 119 V HN 0.352 nan 8.190 nan 0.000 0.455 120 K N 0.361 120.803 120.400 0.071 0.000 2.148 120 K HA -0.027 4.296 4.320 0.006 0.000 0.204 120 K C 2.080 178.691 176.600 0.018 0.000 1.050 120 K CA 1.356 57.667 56.287 0.041 0.000 0.942 120 K CB -0.255 32.262 32.500 0.029 0.000 0.724 120 K HN 0.489 nan 8.250 nan 0.000 0.446 121 A N 0.768 123.577 122.820 -0.019 0.000 2.178 121 A HA 0.003 4.326 4.320 0.006 0.000 0.211 121 A C 1.852 179.389 177.584 -0.079 0.000 1.157 121 A CA 0.181 52.182 52.037 -0.060 0.000 0.780 121 A CB -0.161 18.774 19.000 -0.108 0.000 0.828 121 A HN 0.149 nan 8.150 nan 0.000 0.476 122 L N 0.846 122.032 121.223 -0.061 0.000 2.013 122 L HA -0.097 4.247 4.340 0.006 0.000 0.212 122 L C -0.775 176.122 176.870 0.044 0.000 1.073 122 L CA 2.510 57.339 54.840 -0.018 0.000 0.753 122 L CB -1.260 40.878 42.059 0.131 0.000 0.890 122 L HN 0.154 nan 8.230 nan 0.000 0.432 123 P HA -0.123 nan 4.420 nan 0.000 0.216 123 P C 1.559 178.949 177.300 0.151 0.000 1.153 123 P CA 1.855 65.099 63.100 0.240 0.000 0.858 123 P CB -0.379 31.446 31.700 0.209 0.000 0.789 124 G N -0.708 108.125 108.800 0.055 0.000 2.471 124 G HA2 -0.212 3.751 3.960 0.006 0.000 0.219 124 G HA3 -0.212 3.751 3.960 0.006 0.000 0.219 124 G C 1.507 176.369 174.900 -0.062 0.000 1.125 124 G CA 0.453 45.553 45.100 0.000 0.000 0.775 124 G HN 0.232 nan 8.290 nan 0.000 0.548 125 Q N -0.364 119.392 119.800 -0.073 0.000 2.331 125 Q HA 0.233 4.577 4.340 0.006 0.000 0.203 125 Q C 2.501 178.448 176.000 -0.088 0.000 0.944 125 Q CA 0.361 56.108 55.803 -0.093 0.000 0.892 125 Q CB 0.162 28.839 28.738 -0.102 0.000 0.983 125 Q HN 0.494 nan 8.270 nan 0.000 0.482 126 L N -0.116 121.025 121.223 -0.138 0.000 2.298 126 L HA 0.049 4.392 4.340 0.006 0.000 0.209 126 L C 2.383 178.981 176.870 -0.455 0.000 1.084 126 L CA 0.266 54.974 54.840 -0.220 0.000 0.816 126 L CB -0.216 41.603 42.059 -0.400 0.000 0.967 126 L HN 0.094 nan 8.230 nan 0.000 0.460 127 K N 1.003 121.127 120.400 -0.459 0.000 2.089 127 K HA -0.221 4.102 4.320 0.006 0.000 0.210 127 K C -0.559 175.865 176.600 -0.293 0.000 1.048 127 K CA 1.879 57.967 56.287 -0.331 0.000 0.926 127 K CB -0.779 31.699 32.500 -0.036 0.000 0.714 127 K HN 0.160 nan 8.250 nan 0.000 0.448 128 P HA -0.156 nan 4.420 nan 0.000 0.216 128 P C 0.784 177.777 177.300 -0.511 0.000 1.150 128 P CA 1.383 64.197 63.100 -0.477 0.000 0.843 128 P CB -0.054 31.243 31.700 -0.673 0.000 0.787 129 F N -0.509 119.303 119.950 -0.231 0.000 2.259 129 F HA -0.072 4.458 4.527 0.005 0.000 0.298 129 F C 2.406 178.054 175.800 -0.254 0.000 1.088 129 F CA 1.003 58.856 58.000 -0.245 0.000 1.358 129 F CB -1.129 37.712 39.000 -0.266 0.000 1.040 129 F HN -0.043 nan 8.300 nan 0.000 0.505 130 E N 0.364 120.485 120.200 -0.132 0.000 2.072 130 E HA -0.136 4.218 4.350 0.006 0.000 0.191 130 E C 2.038 178.599 176.600 -0.065 0.000 0.985 130 E CA 1.961 58.308 56.400 -0.088 0.000 0.801 130 E CB -0.504 29.175 29.700 -0.034 0.000 0.750 130 E HN 0.214 nan 8.360 nan 0.000 0.452 131 T N 1.058 115.559 114.554 -0.090 0.000 2.746 131 T HA -0.115 4.238 4.350 0.006 0.000 0.267 131 T C 1.817 176.467 174.700 -0.083 0.000 1.039 131 T CA 1.370 63.424 62.100 -0.077 0.000 1.142 131 T CB -0.280 68.530 68.868 -0.097 0.000 0.866 131 T HN 0.123 nan 8.240 nan 0.000 0.444 132 L N 0.317 121.476 121.223 -0.107 0.000 2.046 132 L HA -0.065 4.278 4.340 0.006 0.000 0.208 132 L C 2.532 179.351 176.870 -0.085 0.000 1.077 132 L CA 1.168 55.953 54.840 -0.091 0.000 0.747 132 L CB -0.591 41.417 42.059 -0.085 0.000 0.896 132 L HN 0.255 nan 8.230 nan 0.000 0.432 133 L N -0.376 120.782 121.223 -0.108 0.000 2.046 133 L HA -0.211 4.132 4.340 0.006 0.000 0.208 133 L C 2.860 179.688 176.870 -0.070 0.000 1.077 133 L CA 1.641 56.409 54.840 -0.119 0.000 0.747 133 L CB -0.577 41.385 42.059 -0.162 0.000 0.896 133 L HN 0.422 nan 8.230 nan 0.000 0.432 134 S N -0.860 114.808 115.700 -0.053 0.000 2.442 134 S HA -0.226 4.248 4.470 0.006 0.000 0.236 134 S C 1.546 176.127 174.600 -0.032 0.000 1.007 134 S CA 0.913 59.093 58.200 -0.033 0.000 0.965 134 S CB -0.285 62.903 63.200 -0.020 0.000 0.773 134 S HN 0.561 nan 8.310 nan 0.000 0.504 135 Q N 0.915 120.692 119.800 -0.038 0.000 2.220 135 Q HA 0.310 4.654 4.340 0.006 0.000 0.205 135 Q C -0.105 175.878 176.000 -0.028 0.000 0.865 135 Q CA -0.144 55.639 55.803 -0.032 0.000 0.960 135 Q CB 0.087 28.804 28.738 -0.035 0.000 1.097 135 Q HN 0.669 nan 8.270 nan 0.000 0.493 136 N N 1.068 119.749 118.700 -0.032 0.000 2.664 136 N HA 0.062 4.806 4.740 0.006 0.000 0.257 136 N C -0.936 174.560 175.510 -0.024 0.000 1.108 136 N CA -0.013 53.023 53.050 -0.023 0.000 0.822 136 N CB 0.425 38.898 38.487 -0.023 0.000 1.199 136 N HN 0.044 nan 8.380 nan 0.000 0.529 137 Q N 1.734 121.524 119.800 -0.017 0.000 2.451 137 Q HA -0.206 4.138 4.340 0.006 0.000 0.305 137 Q C 0.776 176.759 176.000 -0.027 0.000 1.345 137 Q CA 0.771 56.563 55.803 -0.019 0.000 0.854 137 Q CB -1.543 27.185 28.738 -0.017 0.000 1.162 137 Q HN 1.024 nan 8.270 nan 0.000 0.440 138 G N -1.399 107.387 108.800 -0.025 0.000 2.233 138 G HA2 -0.206 3.758 3.960 0.006 0.000 0.270 138 G HA3 -0.206 3.758 3.960 0.006 0.000 0.270 138 G C 0.785 175.667 174.900 -0.031 0.000 1.011 138 G CA 0.821 45.907 45.100 -0.024 0.000 0.762 138 G HN 1.677 nan 8.290 nan 0.000 0.511 139 G N -1.057 107.717 108.800 -0.043 0.000 2.179 139 G HA2 -0.322 3.641 3.960 0.006 0.000 0.257 139 G HA3 -0.322 3.641 3.960 0.006 0.000 0.257 139 G C 0.900 175.768 174.900 -0.052 0.000 1.010 139 G CA 1.417 46.483 45.100 -0.056 0.000 0.736 139 G HN 0.932 nan 8.290 nan 0.000 0.513 140 K N -0.392 119.970 120.400 -0.065 0.000 2.379 140 K HA 0.129 4.453 4.320 0.006 0.000 0.194 140 K C 2.297 178.793 176.600 -0.173 0.000 1.031 140 K CA 1.244 57.478 56.287 -0.087 0.000 1.037 140 K CB 0.210 32.670 32.500 -0.067 0.000 0.824 140 K HN 0.618 nan 8.250 nan 0.000 0.516 141 T N -1.648 112.781 114.554 -0.210 0.000 2.947 141 T HA 0.266 4.620 4.350 0.006 0.000 0.180 141 T C 0.316 174.577 174.700 -0.733 0.000 0.750 141 T CA -0.242 61.583 62.100 -0.459 0.000 1.687 141 T CB -0.086 68.666 68.868 -0.194 0.000 2.488 141 T HN -0.130 nan 8.240 nan 0.000 0.417 142 F N -0.907 119.071 119.950 0.047 0.000 2.740 142 F HA 0.649 5.179 4.527 0.006 0.000 0.357 142 F C 1.114 176.909 175.800 -0.007 0.000 1.141 142 F CA -1.454 56.596 58.000 0.085 0.000 1.044 142 F CB 0.754 39.761 39.000 0.012 0.000 1.430 142 F HN 0.137 nan 8.300 nan 0.000 0.518 143 I N 0.499 121.172 120.570 0.172 0.000 2.394 143 I HA 0.028 4.201 4.170 0.006 0.000 0.251 143 I C -0.023 176.085 176.117 -0.015 0.000 1.136 143 I CA 1.277 62.545 61.300 -0.053 0.000 1.425 143 I CB -0.059 37.883 38.000 -0.097 0.000 1.079 143 I HN 0.087 nan 8.210 nan 0.000 0.425 144 V N 0.603 120.536 119.914 0.032 0.000 2.668 144 V HA 0.704 4.828 4.120 0.006 0.000 0.304 144 V C 0.296 176.422 176.094 0.052 0.000 1.071 144 V CA -0.377 61.930 62.300 0.011 0.000 0.894 144 V CB 0.683 32.484 31.823 -0.037 0.000 1.008 144 V HN 0.566 nan 8.190 nan 0.000 0.425 145 G N 4.408 113.240 108.800 0.053 0.000 2.645 145 G HA2 -0.182 3.781 3.960 0.006 0.000 0.246 145 G HA3 -0.182 3.781 3.960 0.006 0.000 0.246 145 G C -0.040 174.947 174.900 0.145 0.000 1.322 145 G CA 0.366 45.508 45.100 0.070 0.000 0.898 145 G HN 0.734 nan 8.290 nan 0.000 0.573 146 D N 1.022 121.510 120.400 0.145 0.000 2.363 146 D HA 0.169 4.813 4.640 0.006 0.000 0.214 146 D C 0.981 177.479 176.300 0.330 0.000 1.093 146 D CA 0.644 54.782 54.000 0.230 0.000 0.837 146 D CB 0.694 41.571 40.800 0.128 0.000 0.948 146 D HN 0.549 nan 8.370 nan 0.000 0.507 147 Q N 0.381 120.250 119.800 0.115 0.000 2.423 147 Q HA 0.451 4.795 4.340 0.006 0.000 0.278 147 Q C -0.583 174.893 176.000 -0.874 0.000 1.097 147 Q CA -0.877 54.748 55.803 -0.297 0.000 0.809 147 Q CB 3.096 31.737 28.738 -0.160 0.000 1.391 147 Q HN 0.078 nan 8.270 nan 0.000 0.428 148 I N 1.722 121.418 120.570 -1.457 0.000 2.692 148 I HA 0.073 4.247 4.170 0.006 0.000 0.284 148 I C -0.207 175.603 176.117 -0.511 0.000 1.159 148 I CA 0.549 61.113 61.300 -1.228 0.000 1.423 148 I CB 0.541 37.937 38.000 -1.005 0.000 1.380 148 I HN 0.747 nan 8.210 nan 0.000 0.580 149 S N 5.336 120.800 115.700 -0.394 0.000 2.677 149 S HA 0.358 4.832 4.470 0.006 0.000 0.304 149 S C 0.591 175.057 174.600 -0.222 0.000 1.108 149 S CA -0.727 57.296 58.200 -0.294 0.000 0.944 149 S CB 1.246 64.205 63.200 -0.402 0.000 1.127 149 S HN 0.644 nan 8.310 nan 0.000 0.511 150 F N 0.042 119.927 119.950 -0.109 0.000 2.269 150 F HA 0.191 4.721 4.527 0.006 0.000 0.301 150 F C 2.134 177.909 175.800 -0.041 0.000 1.082 150 F CA 0.678 58.662 58.000 -0.026 0.000 1.360 150 F CB -1.129 37.753 39.000 -0.197 0.000 1.041 150 F HN 0.636 nan 8.300 nan 0.000 0.512 151 A N 0.620 123.018 122.820 -0.703 0.000 2.015 151 A HA -0.145 4.179 4.320 0.006 0.000 0.219 151 A C 2.020 179.501 177.584 -0.173 0.000 1.163 151 A CA 1.657 53.450 52.037 -0.407 0.000 0.646 151 A CB -0.896 17.787 19.000 -0.528 0.000 0.806 151 A HN 0.469 nan 8.150 nan 0.000 0.448 152 D N -1.091 119.192 120.400 -0.196 0.000 2.117 152 D HA -0.152 4.492 4.640 0.006 0.000 0.198 152 D C 1.609 177.805 176.300 -0.175 0.000 0.982 152 D CA 1.447 55.368 54.000 -0.131 0.000 0.828 152 D CB -0.250 40.395 40.800 -0.259 0.000 0.967 152 D HN 0.611 nan 8.370 nan 0.000 0.464 153 Y N 1.315 121.583 120.300 -0.053 0.000 2.200 153 Y HA -0.100 4.453 4.550 0.006 0.000 0.290 153 Y C 2.239 178.110 175.900 -0.049 0.000 1.137 153 Y CA 0.829 58.891 58.100 -0.063 0.000 1.163 153 Y CB -0.698 37.708 38.460 -0.089 0.000 0.988 153 Y HN 0.013 nan 8.280 nan 0.000 0.518 154 N N -0.004 118.760 118.700 0.107 0.000 2.106 154 N HA -0.189 4.555 4.740 0.006 0.000 0.188 154 N C 1.885 177.378 175.510 -0.028 0.000 1.029 154 N CA 0.863 53.938 53.050 0.042 0.000 0.848 154 N CB -0.174 38.344 38.487 0.052 0.000 1.007 154 N HN 0.202 nan 8.380 nan 0.000 0.423 155 L N 1.267 122.447 121.223 -0.072 0.000 2.046 155 L HA -0.089 4.255 4.340 0.006 0.000 0.208 155 L C 2.090 178.919 176.870 -0.068 0.000 1.077 155 L CA 1.241 55.980 54.840 -0.169 0.000 0.747 155 L CB -0.927 41.025 42.059 -0.179 0.000 0.896 155 L HN 0.244 nan 8.230 nan 0.000 0.432 156 L N -0.017 121.209 121.223 0.005 0.000 1.989 156 L HA -0.246 4.098 4.340 0.006 0.000 0.211 156 L C 2.198 179.072 176.870 0.007 0.000 1.071 156 L CA 2.421 57.255 54.840 -0.011 0.000 0.749 156 L CB -1.197 40.812 42.059 -0.082 0.000 0.890 156 L HN 0.545 nan 8.230 nan 0.000 0.431 157 D N -1.072 119.344 120.400 0.027 0.000 2.104 157 D HA -0.258 4.386 4.640 0.006 0.000 0.194 157 D C 2.196 178.508 176.300 0.020 0.000 0.994 157 D CA 1.589 55.621 54.000 0.053 0.000 0.830 157 D CB -0.220 40.623 40.800 0.072 0.000 0.959 157 D HN 0.308 nan 8.370 nan 0.000 0.452 158 L N 0.141 121.352 121.223 -0.020 0.000 2.043 158 L HA -0.137 4.206 4.340 0.006 0.000 0.212 158 L C 2.167 179.066 176.870 0.049 0.000 1.075 158 L CA 1.595 56.421 54.840 -0.024 0.000 0.752 158 L CB -0.482 41.497 42.059 -0.134 0.000 0.891 158 L HN 0.227 nan 8.230 nan 0.000 0.432 159 L N -1.600 119.614 121.223 -0.014 0.000 2.056 159 L HA -0.215 4.129 4.340 0.006 0.000 0.207 159 L C 2.497 179.418 176.870 0.085 0.000 1.078 159 L CA 1.113 55.969 54.840 0.027 0.000 0.749 159 L CB -0.571 41.498 42.059 0.016 0.000 0.901 159 L HN 0.296 nan 8.230 nan 0.000 0.433 160 L N 0.291 121.553 121.223 0.065 0.000 2.017 160 L HA -0.230 4.114 4.340 0.006 0.000 0.208 160 L C 2.578 179.489 176.870 0.068 0.000 1.073 160 L CA 1.585 56.472 54.840 0.079 0.000 0.745 160 L CB -0.576 41.541 42.059 0.098 0.000 0.894 160 L HN 0.360 nan 8.230 nan 0.000 0.432 161 I N -3.583 116.998 120.570 0.018 0.000 2.614 161 I HA -0.217 3.956 4.170 0.006 0.000 0.258 161 I C 2.117 178.152 176.117 -0.136 0.000 1.189 161 I CA 1.371 62.619 61.300 -0.087 0.000 1.462 161 I CB -0.622 37.209 38.000 -0.283 0.000 1.092 161 I HN 0.194 nan 8.210 nan 0.000 0.442 162 H N 1.317 120.357 119.070 -0.049 0.000 2.470 162 H HA 0.058 4.617 4.556 0.006 0.000 0.289 162 H C 2.009 177.392 175.328 0.091 0.000 1.033 162 H CA 1.238 57.315 56.048 0.048 0.000 1.331 162 H CB 0.088 29.890 29.762 0.067 0.000 1.414 162 H HN 0.436 nan 8.280 nan 0.000 0.545 163 E N -0.086 120.210 120.200 0.159 0.000 2.204 163 E HA -0.106 4.248 4.350 0.006 0.000 0.194 163 E C 1.906 178.565 176.600 0.099 0.000 0.989 163 E CA 0.896 57.374 56.400 0.129 0.000 0.824 163 E CB 0.199 29.963 29.700 0.107 0.000 0.756 163 E HN 0.253 nan 8.360 nan 0.000 0.477 164 V N 1.113 121.074 119.914 0.078 0.000 2.407 164 V HA -0.198 3.925 4.120 0.006 0.000 0.245 164 V C 2.197 178.338 176.094 0.078 0.000 1.041 164 V CA 1.010 63.349 62.300 0.065 0.000 1.040 164 V CB -0.217 31.636 31.823 0.049 0.000 0.671 164 V HN 0.204 nan 8.190 nan 0.000 0.455 165 L N 0.533 121.807 121.223 0.086 0.000 2.027 165 L HA 0.145 4.488 4.340 0.006 0.000 0.206 165 L C 1.236 178.175 176.870 0.115 0.000 1.074 165 L CA 2.129 57.034 54.840 0.107 0.000 0.745 165 L CB -0.326 41.788 42.059 0.092 0.000 0.898 165 L HN 0.246 nan 8.230 nan 0.000 0.433 166 A N -0.566 122.337 122.820 0.138 0.000 2.815 166 A HA 0.595 4.919 4.320 0.006 0.000 0.318 166 A C -2.545 175.114 177.584 0.124 0.000 1.186 166 A CA -1.206 50.913 52.037 0.136 0.000 0.754 166 A CB -0.127 18.982 19.000 0.182 0.000 1.151 166 A HN 0.065 nan 8.150 nan 0.000 0.452 167 P HA 0.217 nan 4.420 nan 0.000 0.261 167 P C 1.211 178.561 177.300 0.082 0.000 1.173 167 P CA 2.313 65.463 63.100 0.083 0.000 0.760 167 P CB 0.685 32.422 31.700 0.063 0.000 0.783 168 G N 2.435 111.286 108.800 0.084 0.000 2.143 168 G HA2 -0.364 3.599 3.960 0.006 0.000 0.249 168 G HA3 -0.364 3.599 3.960 0.006 0.000 0.249 168 G C 1.085 176.045 174.900 0.099 0.000 0.981 168 G CA 0.212 45.358 45.100 0.077 0.000 0.665 168 G HN 0.715 nan 8.290 nan 0.000 0.528 169 C N -0.798 118.586 119.300 0.139 0.000 2.422 169 C HA 0.410 4.873 4.460 0.006 0.000 0.286 169 C C 2.352 177.502 174.990 0.268 0.000 1.412 169 C CA 1.082 60.215 59.018 0.191 0.000 1.786 169 C CB -1.064 26.810 27.740 0.223 0.000 1.835 169 C HN 0.464 nan 8.230 nan 0.000 0.533 170 L N 0.648 122.009 121.223 0.230 0.000 2.607 170 L HA 0.129 4.472 4.340 0.006 0.000 0.228 170 L C 1.820 178.807 176.870 0.195 0.000 1.123 170 L CA 0.282 55.307 54.840 0.308 0.000 0.890 170 L CB -0.529 41.659 42.059 0.215 0.000 1.103 170 L HN 0.194 nan 8.230 nan 0.000 0.468 171 D N 1.697 122.147 120.400 0.084 0.000 2.149 171 D HA -0.183 4.460 4.640 0.006 0.000 0.198 171 D C 2.063 178.311 176.300 -0.087 0.000 0.990 171 D CA 1.587 55.592 54.000 0.009 0.000 0.839 171 D CB 0.187 40.984 40.800 -0.004 0.000 0.948 171 D HN 0.313 nan 8.370 nan 0.000 0.460 172 A N -0.390 122.276 122.820 -0.256 0.000 2.235 172 A HA 0.050 4.373 4.320 0.006 0.000 0.208 172 A C 0.038 177.204 177.584 -0.697 0.000 1.172 172 A CA 0.059 51.791 52.037 -0.508 0.000 0.786 172 A CB -0.367 18.217 19.000 -0.693 0.000 0.804 172 A HN 0.046 nan 8.150 nan 0.000 0.479 173 F N -0.017 119.944 119.950 0.018 0.000 2.564 173 F HA 0.321 4.852 4.527 0.006 0.000 0.368 173 F C -1.598 174.212 175.800 0.018 0.000 1.127 173 F CA -2.517 55.492 58.000 0.016 0.000 1.170 173 F CB 1.383 40.397 39.000 0.023 0.000 1.397 173 F HN -0.005 nan 8.300 nan 0.000 0.493 174 P HA -0.193 nan 4.420 nan 0.000 0.215 174 P C 1.615 178.970 177.300 0.091 0.000 1.153 174 P CA 1.580 64.730 63.100 0.083 0.000 0.853 174 P CB 0.624 32.350 31.700 0.043 0.000 0.788 175 L N -1.197 120.081 121.223 0.092 0.000 2.046 175 L HA -0.129 4.214 4.340 0.006 0.000 0.208 175 L C 2.953 179.873 176.870 0.084 0.000 1.077 175 L CA 1.207 56.084 54.840 0.060 0.000 0.747 175 L CB -0.999 41.071 42.059 0.020 0.000 0.896 175 L HN -0.093 nan 8.230 nan 0.000 0.432 176 L N -0.917 120.367 121.223 0.102 0.000 2.046 176 L HA -0.181 4.162 4.340 0.006 0.000 0.208 176 L C 2.775 179.757 176.870 0.187 0.000 1.077 176 L CA 1.039 55.951 54.840 0.121 0.000 0.747 176 L CB -0.476 41.633 42.059 0.083 0.000 0.896 176 L HN 0.200 nan 8.230 nan 0.000 0.432 177 S N 0.156 115.949 115.700 0.156 0.000 2.351 177 S HA -0.242 4.232 4.470 0.006 0.000 0.220 177 S C 2.189 176.847 174.600 0.096 0.000 1.035 177 S CA 1.438 59.710 58.200 0.120 0.000 1.031 177 S CB -0.458 62.801 63.200 0.098 0.000 0.928 177 S HN 0.511 nan 8.310 nan 0.000 0.433 178 A N 0.429 123.302 122.820 0.088 0.000 1.940 178 A HA -0.142 4.182 4.320 0.006 0.000 0.219 178 A C 1.954 179.581 177.584 0.070 0.000 1.176 178 A CA 1.730 53.802 52.037 0.059 0.000 0.631 178 A CB -0.944 18.081 19.000 0.043 0.000 0.814 178 A HN 0.598 nan 8.150 nan 0.000 0.446 179 Y N 0.695 120.974 120.300 -0.035 0.000 2.114 179 Y HA -0.206 4.348 4.550 0.006 0.000 0.284 179 Y C 2.354 178.227 175.900 -0.046 0.000 1.143 179 Y CA 2.047 60.112 58.100 -0.058 0.000 1.135 179 Y CB -0.537 37.891 38.460 -0.053 0.000 0.980 179 Y HN 0.063 nan 8.280 nan 0.000 0.499 180 V N 0.269 120.172 119.914 -0.018 0.000 2.287 180 V HA -0.295 3.828 4.120 0.006 0.000 0.248 180 V C 2.647 178.676 176.094 -0.109 0.000 1.053 180 V CA 2.062 64.295 62.300 -0.112 0.000 1.027 180 V CB -1.649 30.181 31.823 0.012 0.000 0.646 180 V HN 0.640 nan 8.190 nan 0.000 0.447 181 G N -0.638 108.135 108.800 -0.045 0.000 2.440 181 G HA2 -0.314 3.650 3.960 0.006 0.000 0.218 181 G HA3 -0.314 3.650 3.960 0.006 0.000 0.218 181 G C 1.720 176.581 174.900 -0.066 0.000 1.154 181 G CA 1.065 46.142 45.100 -0.038 0.000 0.767 181 G HN 0.438 nan 8.290 nan 0.000 0.552 182 R N -0.187 120.259 120.500 -0.090 0.000 2.070 182 R HA 0.083 4.426 4.340 0.006 0.000 0.233 182 R C 2.631 178.852 176.300 -0.132 0.000 1.137 182 R CA 1.152 57.188 56.100 -0.106 0.000 0.945 182 R CB -0.392 29.834 30.300 -0.123 0.000 0.845 182 R HN 0.372 nan 8.270 nan 0.000 0.430 183 L N 0.090 121.177 121.223 -0.228 0.000 2.083 183 L HA -0.132 4.212 4.340 0.006 0.000 0.209 183 L C 2.382 179.180 176.870 -0.120 0.000 1.083 183 L CA 1.229 55.942 54.840 -0.213 0.000 0.752 183 L CB -0.299 41.515 42.059 -0.407 0.000 0.899 183 L HN 0.241 nan 8.230 nan 0.000 0.433 184 S N -0.066 115.565 115.700 -0.114 0.000 2.442 184 S HA -0.104 4.370 4.470 0.006 0.000 0.236 184 S C 2.022 176.604 174.600 -0.030 0.000 1.007 184 S CA 1.053 59.216 58.200 -0.060 0.000 0.965 184 S CB -0.133 63.037 63.200 -0.051 0.000 0.773 184 S HN 0.497 nan 8.310 nan 0.000 0.504 185 A N 1.263 124.063 122.820 -0.033 0.000 2.123 185 A HA 0.132 4.456 4.320 0.006 0.000 0.214 185 A C 0.971 178.556 177.584 0.002 0.000 1.152 185 A CA -0.006 52.023 52.037 -0.013 0.000 0.728 185 A CB -0.151 18.839 19.000 -0.018 0.000 0.814 185 A HN 0.360 nan 8.150 nan 0.000 0.464 186 R N 0.594 121.096 120.500 0.004 0.000 2.485 186 R HA 0.056 4.400 4.340 0.006 0.000 0.304 186 R C -1.777 174.546 176.300 0.039 0.000 0.934 186 R CA -0.827 55.291 56.100 0.029 0.000 1.102 186 R CB -0.081 30.245 30.300 0.045 0.000 0.906 186 R HN 0.208 nan 8.270 nan 0.000 0.407 187 P HA -0.329 nan 4.420 nan 0.000 0.212 187 P C 0.535 177.871 177.300 0.059 0.000 1.128 187 P CA 1.657 64.783 63.100 0.044 0.000 0.961 187 P CB 0.155 31.879 31.700 0.040 0.000 0.782 188 K N -1.392 119.048 120.400 0.067 0.000 2.074 188 K HA -0.178 4.145 4.320 0.006 0.000 0.209 188 K C 2.049 178.718 176.600 0.115 0.000 1.048 188 K CA 1.266 57.604 56.287 0.085 0.000 0.926 188 K CB -0.933 31.610 32.500 0.072 0.000 0.713 188 K HN 0.054 nan 8.250 nan 0.000 0.444 189 L N 1.913 123.196 121.223 0.101 0.000 2.056 189 L HA -0.134 4.209 4.340 0.006 0.000 0.207 189 L C 2.231 179.167 176.870 0.110 0.000 1.078 189 L CA 1.763 56.676 54.840 0.122 0.000 0.749 189 L CB -0.420 41.700 42.059 0.103 0.000 0.901 189 L HN 0.041 nan 8.230 nan 0.000 0.433 190 K N -0.654 119.786 120.400 0.066 0.000 2.026 190 K HA -0.175 4.149 4.320 0.006 0.000 0.208 190 K C 1.989 178.618 176.600 0.047 0.000 1.048 190 K CA 1.408 57.717 56.287 0.037 0.000 0.929 190 K CB -0.229 32.287 32.500 0.027 0.000 0.713 190 K HN 0.406 nan 8.250 nan 0.000 0.439 191 A N 0.862 123.729 122.820 0.077 0.000 1.883 191 A HA -0.189 4.135 4.320 0.006 0.000 0.217 191 A C 2.020 179.669 177.584 0.108 0.000 1.186 191 A CA 1.528 53.614 52.037 0.083 0.000 0.624 191 A CB -0.883 18.174 19.000 0.094 0.000 0.822 191 A HN 0.537 nan 8.150 nan 0.000 0.444 192 F N 0.674 120.631 119.950 0.011 0.000 2.102 192 F HA -0.117 4.413 4.527 0.005 0.000 0.298 192 F C 1.851 177.630 175.800 -0.036 0.000 1.105 192 F CA 1.691 59.703 58.000 0.020 0.000 1.239 192 F CB -0.343 38.676 39.000 0.031 0.000 0.991 192 F HN 0.131 nan 8.300 nan 0.000 0.474 193 L N -0.245 120.851 121.223 -0.212 0.000 2.265 193 L HA -0.144 4.199 4.340 0.006 0.000 0.215 193 L C 2.484 179.277 176.870 -0.128 0.000 1.117 193 L CA 0.977 55.552 54.840 -0.443 0.000 0.782 193 L CB -0.993 40.892 42.059 -0.290 0.000 0.914 193 L HN 0.275 nan 8.230 nan 0.000 0.441 194 A N -0.623 122.157 122.820 -0.066 0.000 2.147 194 A HA 0.051 4.375 4.320 0.006 0.000 0.211 194 A C 1.413 178.989 177.584 -0.012 0.000 1.160 194 A CA 0.390 52.423 52.037 -0.006 0.000 0.781 194 A CB -0.157 18.845 19.000 0.004 0.000 0.842 194 A HN 0.398 nan 8.150 nan 0.000 0.475 195 S N -0.052 115.614 115.700 -0.057 0.000 2.579 195 S HA 0.264 4.737 4.470 0.006 0.000 0.275 195 S C -1.716 172.857 174.600 -0.045 0.000 1.345 195 S CA -0.638 57.533 58.200 -0.047 0.000 1.031 195 S CB 0.733 63.902 63.200 -0.052 0.000 0.892 195 S HN 0.057 nan 8.310 nan 0.000 0.529 196 P HA -0.096 nan 4.420 nan 0.000 0.218 196 P C 1.390 178.674 177.300 -0.027 0.000 1.148 196 P CA 1.171 64.258 63.100 -0.021 0.000 0.822 196 P CB 0.020 31.714 31.700 -0.011 0.000 0.784 197 E N -1.860 118.329 120.200 -0.018 0.000 2.130 197 E HA -0.255 4.098 4.350 0.006 0.000 0.196 197 E C 1.684 178.288 176.600 0.006 0.000 0.998 197 E CA 1.151 57.564 56.400 0.022 0.000 0.806 197 E CB -0.281 29.469 29.700 0.084 0.000 0.738 197 E HN 0.269 nan 8.360 nan 0.000 0.459 198 Y N -0.598 119.535 120.300 -0.279 0.000 2.314 198 Y HA 0.005 4.559 4.550 0.006 0.000 0.294 198 Y C 1.983 177.798 175.900 -0.142 0.000 1.139 198 Y CA 0.762 58.679 58.100 -0.304 0.000 1.162 198 Y CB -0.188 37.858 38.460 -0.690 0.000 1.121 198 Y HN -0.154 nan 8.280 nan 0.000 0.529 199 V N 1.563 121.409 119.914 -0.113 0.000 2.392 199 V HA -0.297 3.827 4.120 0.006 0.000 0.249 199 V C 1.243 177.253 176.094 -0.141 0.000 1.059 199 V CA 2.174 64.395 62.300 -0.131 0.000 1.051 199 V CB -0.665 31.149 31.823 -0.014 0.000 0.658 199 V HN 0.465 nan 8.190 nan 0.000 0.455 200 N N -0.080 118.560 118.700 -0.099 0.000 2.383 200 N HA 0.202 4.945 4.740 0.006 0.000 0.192 200 N C 0.097 175.563 175.510 -0.073 0.000 1.141 200 N CA 0.240 53.247 53.050 -0.071 0.000 0.851 200 N CB 0.203 38.667 38.487 -0.038 0.000 0.976 200 N HN 0.399 nan 8.380 nan 0.000 0.465 201 L N 2.333 123.489 121.223 -0.112 0.000 2.309 201 L HA 0.415 4.758 4.340 0.006 0.000 0.282 201 L C -2.002 174.803 176.870 -0.109 0.000 1.036 201 L CA -1.760 53.032 54.840 -0.079 0.000 0.806 201 L CB 1.829 43.861 42.059 -0.045 0.000 1.220 201 L HN -0.162 nan 8.230 nan 0.000 0.429 202 P HA 0.153 nan 4.420 nan 0.000 0.274 202 P C 0.804 178.075 177.300 -0.048 0.000 1.237 202 P CA -0.299 62.760 63.100 -0.069 0.000 0.793 202 P CB 1.466 33.132 31.700 -0.058 0.000 0.977 203 I N 0.643 121.187 120.570 -0.043 0.000 2.202 203 I HA -0.210 3.963 4.170 0.006 0.000 0.242 203 I C 0.986 177.151 176.117 0.080 0.000 1.091 203 I CA 1.584 62.894 61.300 0.016 0.000 1.368 203 I CB -0.460 37.562 38.000 0.038 0.000 1.058 203 I HN 0.442 nan 8.210 nan 0.000 0.410 204 N N -0.686 118.029 118.700 0.025 0.000 2.619 204 N HA 0.399 5.143 4.740 0.006 0.000 0.294 204 N C 0.563 176.069 175.510 -0.006 0.000 1.279 204 N CA -0.184 52.889 53.050 0.039 0.000 0.867 204 N CB 1.086 39.493 38.487 -0.133 0.000 1.329 204 N HN -0.024 nan 8.380 nan 0.000 0.557 205 G N -0.737 108.098 108.800 0.058 0.000 3.088 205 G HA2 -0.079 3.884 3.960 0.006 0.000 0.217 205 G HA3 -0.079 3.884 3.960 0.006 0.000 0.217 205 G C 0.344 175.210 174.900 -0.057 0.000 1.159 205 G CA -0.058 45.041 45.100 -0.002 0.000 0.760 205 G HN 0.662 nan 8.290 nan 0.000 0.550 206 N N -0.251 118.347 118.700 -0.170 0.000 2.214 206 N HA 0.186 4.930 4.740 0.006 0.000 0.214 206 N C 1.439 176.808 175.510 -0.235 0.000 1.132 206 N CA 0.233 53.160 53.050 -0.205 0.000 0.856 206 N CB 0.124 38.425 38.487 -0.311 0.000 1.020 206 N HN 0.271 nan 8.380 nan 0.000 0.509 207 G N 0.311 108.984 108.800 -0.211 0.000 2.189 207 G HA2 -0.338 3.626 3.960 0.006 0.000 0.267 207 G HA3 -0.338 3.626 3.960 0.006 0.000 0.267 207 G C -0.205 174.534 174.900 -0.268 0.000 0.975 207 G CA 0.639 45.622 45.100 -0.196 0.000 0.644 207 G HN 0.517 nan 8.290 nan 0.000 0.537 208 K N 0.465 120.626 120.400 -0.398 0.000 2.098 208 K HA 0.664 4.987 4.320 0.006 0.000 0.258 208 K C 0.479 176.794 176.600 -0.474 0.000 0.973 208 K CA -0.224 55.715 56.287 -0.580 0.000 0.898 208 K CB 1.154 33.101 32.500 -0.922 0.000 1.057 208 K HN 0.672 nan 8.250 nan 0.000 0.447 209 Q N 0.000 119.554 119.800 -0.411 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.718 55.803 -0.142 0.000 1.022 209 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481