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 9gss_1_A 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 0.000 177.120 177.300 -0.300 0.000 1.155 2 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 2 P CB 0.000 31.597 31.700 -0.172 0.000 0.726 3 Y N -0.101 120.166 120.300 -0.055 0.000 2.360 3 Y HA 0.665 5.219 4.550 0.007 0.000 0.337 3 Y C 0.263 176.074 175.900 -0.148 0.000 1.039 3 Y CA -0.139 57.851 58.100 -0.184 0.000 1.109 3 Y CB 2.050 40.520 38.460 0.016 0.000 1.201 3 Y HN 0.118 nan 8.280 nan 0.000 0.458 4 T N 2.874 117.299 114.554 -0.216 0.000 2.991 4 T HA 0.443 4.797 4.350 0.006 0.000 0.303 4 T C -1.175 173.448 174.700 -0.128 0.000 1.015 4 T CA -0.721 61.333 62.100 -0.076 0.000 1.007 4 T CB 1.145 69.963 68.868 -0.083 0.000 1.034 4 T HN 0.513 nan 8.240 nan 0.000 0.446 5 V N 2.670 122.670 119.914 0.144 0.000 2.398 5 V HA 0.835 4.959 4.120 0.006 0.000 0.286 5 V C -0.770 175.417 176.094 0.156 0.000 1.026 5 V CA -0.525 61.896 62.300 0.202 0.000 0.868 5 V CB 1.316 33.287 31.823 0.246 0.000 0.982 5 V HN 0.642 nan 8.190 nan 0.000 0.443 6 V N 7.855 127.837 119.914 0.112 0.000 2.347 6 V HA 0.626 4.750 4.120 0.006 0.000 0.280 6 V C -0.542 175.628 176.094 0.126 0.000 1.021 6 V CA -0.283 62.069 62.300 0.088 0.000 0.847 6 V CB 0.642 32.495 31.823 0.051 0.000 0.990 6 V HN 0.981 nan 8.190 nan 0.000 0.444 7 Y N 4.344 124.576 120.300 -0.113 0.000 2.689 7 Y HA 0.625 5.178 4.550 0.005 0.000 0.333 7 Y C -0.796 174.947 175.900 -0.261 0.000 1.208 7 Y CA -1.967 56.007 58.100 -0.211 0.000 1.055 7 Y CB 1.470 39.920 38.460 -0.017 0.000 1.304 7 Y HN 0.478 nan 8.280 nan 0.000 0.455 8 F N 3.975 123.578 119.950 -0.579 0.000 2.440 8 F HA 0.334 4.865 4.527 0.007 0.000 0.323 8 F C -1.583 174.040 175.800 -0.296 0.000 1.192 8 F CA -1.641 56.076 58.000 -0.471 0.000 1.252 8 F CB 0.123 38.740 39.000 -0.638 0.000 1.214 8 F HN 0.205 nan 8.300 nan 0.000 0.578 9 P HA 0.096 nan 4.420 nan 0.000 0.231 9 P C -0.928 176.394 177.300 0.038 0.000 1.756 9 P CA 0.374 63.505 63.100 0.053 0.000 0.990 9 P CB -0.301 31.427 31.700 0.047 0.000 1.973 10 V N -1.391 118.558 119.914 0.059 0.000 3.188 10 V HA 0.463 4.587 4.120 0.006 0.000 0.305 10 V C 1.278 177.511 176.094 0.232 0.000 1.232 10 V CA -1.187 61.163 62.300 0.084 0.000 1.043 10 V CB 2.387 34.233 31.823 0.039 0.000 1.068 10 V HN -0.054 nan 8.190 nan 0.000 0.439 11 R N 1.347 121.949 120.500 0.170 0.000 2.055 11 R HA 0.271 4.614 4.340 0.006 0.000 0.228 11 R C 1.785 178.270 176.300 0.310 0.000 1.143 11 R CA 1.322 57.540 56.100 0.197 0.000 0.945 11 R CB -0.834 29.500 30.300 0.055 0.000 0.841 11 R HN 1.404 nan 8.270 nan 0.000 0.429 12 G N 1.440 110.413 108.800 0.288 0.000 2.684 12 G HA2 -0.417 3.546 3.960 0.006 0.000 0.342 12 G HA3 -0.417 3.546 3.960 0.006 0.000 0.342 12 G C 0.588 175.618 174.900 0.218 0.000 1.316 12 G CA 1.032 46.331 45.100 0.333 0.000 0.994 12 G HN 0.405 nan 8.290 nan 0.000 0.541 13 R N -0.754 119.853 120.500 0.179 0.000 2.313 13 R HA 0.221 4.565 4.340 0.006 0.000 0.199 13 R C 1.814 177.977 176.300 -0.229 0.000 0.958 13 R CA 0.653 56.737 56.100 -0.027 0.000 1.047 13 R CB -0.317 29.977 30.300 -0.009 0.000 0.955 13 R HN 0.383 nan 8.270 nan 0.000 0.481 14 C N -0.955 118.171 119.300 -0.290 0.000 3.070 14 C HA 0.300 4.764 4.460 0.006 0.000 0.280 14 C C 2.435 177.381 174.990 -0.074 0.000 1.264 14 C CA -0.184 58.657 59.018 -0.294 0.000 1.690 14 C CB 0.089 27.580 27.740 -0.415 0.000 2.049 14 C HN 0.549 nan 8.230 nan 0.000 0.636 15 A N 1.418 124.268 122.820 0.050 0.000 1.865 15 A HA -0.051 4.273 4.320 0.006 0.000 0.217 15 A C 2.364 180.006 177.584 0.096 0.000 1.191 15 A CA 2.301 54.442 52.037 0.173 0.000 0.623 15 A CB -0.954 18.178 19.000 0.219 0.000 0.826 15 A HN 0.553 nan 8.150 nan 0.000 0.444 16 A N 0.131 122.962 122.820 0.019 0.000 1.877 16 A HA -0.014 4.309 4.320 0.006 0.000 0.216 16 A C 2.155 179.641 177.584 -0.164 0.000 1.186 16 A CA 1.835 53.863 52.037 -0.014 0.000 0.620 16 A CB -0.869 18.136 19.000 0.007 0.000 0.822 16 A HN 1.105 nan 8.150 nan 0.000 0.443 17 L N -1.890 119.182 121.223 -0.252 0.000 2.141 17 L HA 0.006 4.349 4.340 0.006 0.000 0.209 17 L C 2.157 178.669 176.870 -0.597 0.000 1.094 17 L CA 1.974 56.553 54.840 -0.436 0.000 0.763 17 L CB -0.655 41.109 42.059 -0.491 0.000 0.908 17 L HN 0.179 nan 8.230 nan 0.000 0.437 18 R N -0.278 119.927 120.500 -0.492 0.000 2.073 18 R HA 0.057 4.400 4.340 0.006 0.000 0.229 18 R C 2.303 178.099 176.300 -0.840 0.000 1.120 18 R CA 1.806 57.493 56.100 -0.688 0.000 0.967 18 R CB -0.453 29.780 30.300 -0.111 0.000 0.862 18 R HN 0.407 nan 8.270 nan 0.000 0.436 19 M N 0.518 119.818 119.600 -0.501 0.000 2.159 19 M HA -0.183 4.300 4.480 0.006 0.000 0.263 19 M C 2.372 178.257 176.300 -0.692 0.000 1.063 19 M CA 1.499 56.528 55.300 -0.451 0.000 1.110 19 M CB -0.362 32.212 32.600 -0.043 0.000 1.374 19 M HN 0.242 nan 8.290 nan 0.000 0.411 20 L N 0.738 121.386 121.223 -0.959 0.000 1.976 20 L HA -0.241 4.103 4.340 0.006 0.000 0.209 20 L C 2.301 178.682 176.870 -0.814 0.000 1.071 20 L CA 1.492 55.508 54.840 -1.375 0.000 0.746 20 L CB -0.266 41.164 42.059 -1.049 0.000 0.890 20 L HN 0.251 nan 8.230 nan 0.000 0.432 21 L N -0.215 120.550 121.223 -0.763 0.000 2.012 21 L HA -0.247 4.096 4.340 0.006 0.000 0.210 21 L C 2.850 179.538 176.870 -0.303 0.000 1.073 21 L CA 1.372 55.855 54.840 -0.595 0.000 0.748 21 L CB -0.879 40.571 42.059 -1.015 0.000 0.891 21 L HN 0.410 nan 8.230 nan 0.000 0.431 22 A N -0.202 122.384 122.820 -0.389 0.000 1.858 22 A HA -0.296 4.028 4.320 0.006 0.000 0.216 22 A C 1.991 179.520 177.584 -0.091 0.000 1.190 22 A CA 2.184 54.142 52.037 -0.131 0.000 0.617 22 A CB -0.741 17.965 19.000 -0.490 0.000 0.827 22 A HN 0.427 nan 8.150 nan 0.000 0.443 23 D N -1.104 119.196 120.400 -0.166 0.000 2.218 23 D HA -0.108 4.536 4.640 0.006 0.000 0.204 23 D C 1.753 178.044 176.300 -0.015 0.000 0.976 23 D CA 0.954 54.937 54.000 -0.029 0.000 0.853 23 D CB 0.007 40.861 40.800 0.091 0.000 0.939 23 D HN 0.304 nan 8.370 nan 0.000 0.481 24 Q N -0.653 119.096 119.800 -0.086 0.000 2.403 24 Q HA 0.198 4.542 4.340 0.006 0.000 0.203 24 Q C 1.283 177.289 176.000 0.011 0.000 0.932 24 Q CA 0.665 56.445 55.803 -0.039 0.000 0.945 24 Q CB 0.505 29.189 28.738 -0.089 0.000 1.045 24 Q HN 0.371 nan 8.270 nan 0.000 0.511 25 G N 1.392 110.211 108.800 0.032 0.000 2.179 25 G HA2 -0.236 3.728 3.960 0.006 0.000 0.257 25 G HA3 -0.236 3.728 3.960 0.006 0.000 0.257 25 G C 0.032 174.997 174.900 0.109 0.000 1.010 25 G CA 0.105 45.247 45.100 0.070 0.000 0.736 25 G HN 0.201 nan 8.290 nan 0.000 0.513 26 Q N 0.254 120.143 119.800 0.149 0.000 2.259 26 Q HA 0.571 4.915 4.340 0.006 0.000 0.246 26 Q C 0.301 176.531 176.000 0.385 0.000 0.920 26 Q CA -0.080 55.875 55.803 0.253 0.000 0.895 26 Q CB 1.575 30.482 28.738 0.281 0.000 1.220 26 Q HN 0.355 nan 8.270 nan 0.000 0.439 27 S N 2.020 117.922 115.700 0.337 0.000 2.541 27 S HA 0.698 5.172 4.470 0.006 0.000 0.283 27 S C -0.539 174.348 174.600 0.479 0.000 1.196 27 S CA -0.805 57.559 58.200 0.274 0.000 1.062 27 S CB 0.527 63.791 63.200 0.105 0.000 1.009 27 S HN 0.605 nan 8.310 nan 0.000 0.502 28 W N 1.304 122.668 121.300 0.108 0.000 3.137 28 W HA 0.760 5.423 4.660 0.006 0.000 0.324 28 W C -1.473 175.087 176.519 0.068 0.000 1.253 28 W CA -1.088 56.330 57.345 0.122 0.000 1.183 28 W CB 0.756 30.307 29.460 0.153 0.000 1.424 28 W HN 0.498 nan 8.180 nan 0.000 0.566 29 K N 1.639 122.158 120.400 0.199 0.000 2.182 29 K HA 0.407 4.730 4.320 0.006 0.000 0.262 29 K C -0.802 175.906 176.600 0.180 0.000 0.957 29 K CA -0.184 56.138 56.287 0.058 0.000 0.842 29 K CB 1.559 34.084 32.500 0.042 0.000 1.099 29 K HN 0.423 nan 8.250 nan 0.000 0.438 30 E N 3.272 123.532 120.200 0.100 0.000 2.113 30 E HA 0.165 4.518 4.350 0.006 0.000 0.273 30 E C -0.823 175.841 176.600 0.107 0.000 0.924 30 E CA -0.497 56.007 56.400 0.174 0.000 0.764 30 E CB 1.509 31.308 29.700 0.166 0.000 1.104 30 E HN 0.523 nan 8.360 nan 0.000 0.406 31 E N 2.525 122.790 120.200 0.109 0.000 2.063 31 E HA 0.220 4.573 4.350 0.006 0.000 0.265 31 E C -0.457 176.181 176.600 0.064 0.000 0.919 31 E CA -0.607 55.834 56.400 0.067 0.000 0.756 31 E CB 1.642 31.372 29.700 0.050 0.000 1.120 31 E HN 0.164 nan 8.360 nan 0.000 0.414 32 V N 3.391 123.338 119.914 0.055 0.000 2.488 32 V HA 0.134 4.257 4.120 0.006 0.000 0.277 32 V C 0.419 176.517 176.094 0.007 0.000 1.046 32 V CA -0.537 61.787 62.300 0.040 0.000 0.986 32 V CB 1.292 33.147 31.823 0.053 0.000 0.989 32 V HN 0.286 nan 8.190 nan 0.000 0.475 33 V N 4.874 124.749 119.914 -0.064 0.000 2.370 33 V HA 0.397 4.521 4.120 0.006 0.000 0.283 33 V C 0.578 176.689 176.094 0.027 0.000 1.023 33 V CA -0.471 61.787 62.300 -0.069 0.000 0.857 33 V CB 1.795 33.462 31.823 -0.261 0.000 0.985 33 V HN 1.044 nan 8.190 nan 0.000 0.443 34 T N 1.742 116.365 114.554 0.115 0.000 2.882 34 T HA 0.356 4.709 4.350 0.006 0.000 0.287 34 T C 1.240 176.102 174.700 0.271 0.000 1.014 34 T CA -0.521 61.678 62.100 0.165 0.000 1.049 34 T CB 1.603 70.539 68.868 0.112 0.000 1.001 34 T HN 0.170 nan 8.240 nan 0.000 0.525 35 V N 1.123 121.178 119.914 0.234 0.000 2.392 35 V HA -0.143 3.981 4.120 0.006 0.000 0.249 35 V C 2.808 179.050 176.094 0.247 0.000 1.059 35 V CA 2.119 64.564 62.300 0.240 0.000 1.051 35 V CB -1.022 30.856 31.823 0.092 0.000 0.658 35 V HN 1.016 nan 8.190 nan 0.000 0.455 36 E N 0.042 120.342 120.200 0.166 0.000 2.023 36 E HA -0.222 4.131 4.350 0.006 0.000 0.196 36 E C 2.325 179.014 176.600 0.147 0.000 1.003 36 E CA 2.000 58.476 56.400 0.127 0.000 0.809 36 E CB -0.186 29.565 29.700 0.086 0.000 0.755 36 E HN 0.612 nan 8.360 nan 0.000 0.449 37 T N 0.730 115.382 114.554 0.163 0.000 2.759 37 T HA -0.202 4.152 4.350 0.006 0.000 0.269 37 T C 1.237 176.065 174.700 0.213 0.000 1.042 37 T CA 1.180 63.372 62.100 0.153 0.000 1.140 37 T CB -0.416 68.537 68.868 0.142 0.000 0.864 37 T HN 0.433 nan 8.240 nan 0.000 0.455 38 W N 1.795 123.157 121.300 0.103 0.000 2.358 38 W HA -0.127 4.537 4.660 0.006 0.000 0.303 38 W C 1.873 178.453 176.519 0.100 0.000 1.208 38 W CA 1.012 58.440 57.345 0.138 0.000 1.274 38 W CB -0.192 29.461 29.460 0.322 0.000 1.138 38 W HN 0.353 nan 8.180 nan 0.000 0.515 39 Q N 0.025 119.939 119.800 0.189 0.000 2.437 39 Q HA -0.208 4.135 4.340 0.006 0.000 0.210 39 Q C 2.055 178.035 176.000 -0.033 0.000 0.972 39 Q CA 1.033 56.864 55.803 0.047 0.000 0.903 39 Q CB -0.267 28.529 28.738 0.098 0.000 0.967 39 Q HN 0.304 nan 8.270 nan 0.000 0.486 40 E N -0.248 119.936 120.200 -0.027 0.000 2.106 40 E HA -0.168 4.185 4.350 0.006 0.000 0.192 40 E C 1.313 177.850 176.600 -0.104 0.000 0.984 40 E CA 1.402 57.776 56.400 -0.043 0.000 0.806 40 E CB 0.130 29.822 29.700 -0.015 0.000 0.750 40 E HN 0.447 nan 8.360 nan 0.000 0.458 41 G N -0.004 108.676 108.800 -0.200 0.000 2.313 41 G HA2 -0.371 3.592 3.960 0.006 0.000 0.215 41 G HA3 -0.371 3.592 3.960 0.006 0.000 0.215 41 G C 1.335 176.093 174.900 -0.238 0.000 1.023 41 G CA 1.130 46.075 45.100 -0.258 0.000 0.626 41 G HN 0.470 nan 8.290 nan 0.000 0.503 42 S N 0.753 116.362 115.700 -0.151 0.000 2.356 42 S HA 0.068 4.542 4.470 0.006 0.000 0.223 42 S C 2.276 176.807 174.600 -0.115 0.000 1.032 42 S CA 1.521 59.656 58.200 -0.109 0.000 1.005 42 S CB -0.426 62.739 63.200 -0.058 0.000 0.867 42 S HN 0.681 nan 8.310 nan 0.000 0.449 43 L N 1.524 122.679 121.223 -0.114 0.000 2.017 43 L HA -0.141 4.202 4.340 0.006 0.000 0.208 43 L C 2.912 179.701 176.870 -0.135 0.000 1.073 43 L CA 2.124 56.939 54.840 -0.042 0.000 0.745 43 L CB -0.539 41.575 42.059 0.090 0.000 0.894 43 L HN 0.452 nan 8.230 nan 0.000 0.432 44 K N -0.178 119.897 120.400 -0.541 0.000 2.044 44 K HA -0.244 4.079 4.320 0.006 0.000 0.210 44 K C 1.952 178.403 176.600 -0.247 0.000 1.049 44 K CA 1.697 57.575 56.287 -0.683 0.000 0.927 44 K CB -0.160 31.640 32.500 -1.167 0.000 0.713 44 K HN 0.411 nan 8.250 nan 0.000 0.443 45 A N 0.863 123.550 122.820 -0.221 0.000 1.940 45 A HA -0.166 4.158 4.320 0.006 0.000 0.219 45 A C 2.052 179.580 177.584 -0.093 0.000 1.176 45 A CA 2.278 54.236 52.037 -0.131 0.000 0.631 45 A CB -0.639 18.292 19.000 -0.114 0.000 0.814 45 A HN 0.595 nan 8.150 nan 0.000 0.446 46 S N -1.830 113.829 115.700 -0.068 0.000 2.527 46 S HA 0.025 4.498 4.470 0.006 0.000 0.222 46 S C 0.655 175.235 174.600 -0.034 0.000 0.985 46 S CA 0.247 58.430 58.200 -0.029 0.000 0.921 46 S CB -1.072 62.137 63.200 0.015 0.000 0.772 46 S HN 0.440 nan 8.310 nan 0.000 0.529 47 C N 2.714 121.982 119.300 -0.053 0.000 2.585 47 C HA 0.376 4.840 4.460 0.006 0.000 0.406 47 C C 1.870 176.545 174.990 -0.526 0.000 1.312 47 C CA -0.780 58.103 59.018 -0.226 0.000 1.924 47 C CB -0.004 27.786 27.740 0.084 0.000 2.578 47 C HN 0.603 nan 8.230 nan 0.000 0.580 48 L N 3.704 124.248 121.223 -1.131 0.000 2.010 48 L HA -0.200 4.144 4.340 0.006 0.000 0.219 48 L C 1.328 177.784 176.870 -0.691 0.000 1.077 48 L CA 2.386 56.683 54.840 -0.905 0.000 0.773 48 L CB -0.609 40.762 42.059 -1.146 0.000 0.892 48 L HN 0.790 nan 8.230 nan 0.000 0.436 49 Y N -0.355 119.782 120.300 -0.271 0.000 2.607 49 Y HA 0.470 5.025 4.550 0.007 0.000 0.266 49 Y C 1.602 177.498 175.900 -0.006 0.000 1.178 49 Y CA -0.269 57.781 58.100 -0.084 0.000 1.226 49 Y CB -0.283 38.163 38.460 -0.023 0.000 1.144 49 Y HN 0.277 nan 8.280 nan 0.000 0.528 50 G N 0.686 109.523 108.800 0.061 0.000 2.225 50 G HA2 -0.266 3.698 3.960 0.006 0.000 0.267 50 G HA3 -0.266 3.698 3.960 0.006 0.000 0.267 50 G C -0.004 175.149 174.900 0.422 0.000 1.024 50 G CA 0.373 45.570 45.100 0.162 0.000 0.784 50 G HN 0.431 nan 8.290 nan 0.000 0.507 51 Q N -1.621 118.434 119.800 0.424 0.000 2.553 51 Q HA 0.764 5.108 4.340 0.006 0.000 0.293 51 Q C -0.271 175.964 176.000 0.392 0.000 1.038 51 Q CA -1.008 55.066 55.803 0.451 0.000 0.777 51 Q CB 1.933 30.855 28.738 0.308 0.000 1.487 51 Q HN 0.226 nan 8.270 nan 0.000 0.426 52 L N 1.494 122.859 121.223 0.236 0.000 2.313 52 L HA 0.624 4.968 4.340 0.006 0.000 0.268 52 L C -2.146 174.924 176.870 0.334 0.000 1.010 52 L CA -2.100 52.876 54.840 0.227 0.000 0.814 52 L CB 1.497 43.505 42.059 -0.085 0.000 1.304 52 L HN 0.437 nan 8.230 nan 0.000 0.441 53 P HA 0.107 nan 4.420 nan 0.000 0.272 53 P C -1.489 175.889 177.300 0.129 0.000 1.223 53 P CA -0.343 62.819 63.100 0.104 0.000 0.784 53 P CB 1.253 32.826 31.700 -0.211 0.000 0.923 54 K N 1.895 122.341 120.400 0.075 0.000 2.324 54 K HA 0.512 4.835 4.320 0.006 0.000 0.253 54 K C -1.876 174.714 176.600 -0.016 0.000 0.932 54 K CA -0.701 55.528 56.287 -0.098 0.000 0.799 54 K CB 1.106 33.592 32.500 -0.023 0.000 1.154 54 K HN 0.328 nan 8.250 nan 0.000 0.425 55 F N 2.372 122.150 119.950 -0.287 0.000 2.551 55 F HA 0.376 4.907 4.527 0.007 0.000 0.316 55 F C -1.240 174.464 175.800 -0.160 0.000 1.089 55 F CA -0.371 57.521 58.000 -0.181 0.000 0.915 55 F CB 2.261 41.151 39.000 -0.183 0.000 1.186 55 F HN 0.514 nan 8.300 nan 0.000 0.456 56 Q N 3.692 123.105 119.800 -0.646 0.000 2.321 56 Q HA 0.275 4.619 4.340 0.006 0.000 0.270 56 Q C -1.841 173.868 176.000 -0.485 0.000 1.032 56 Q CA -0.867 54.687 55.803 -0.414 0.000 0.784 56 Q CB 2.341 30.931 28.738 -0.246 0.000 1.264 56 Q HN 0.472 nan 8.270 nan 0.000 0.448 57 D N 2.239 122.531 120.400 -0.181 0.000 2.432 57 D HA 0.399 5.043 4.640 0.006 0.000 0.265 57 D C 0.594 176.877 176.300 -0.028 0.000 1.160 57 D CA 0.622 54.633 54.000 0.020 0.000 0.911 57 D CB 0.471 41.482 40.800 0.352 0.000 1.052 57 D HN 0.747 nan 8.370 nan 0.000 0.508 58 G N 4.399 113.147 108.800 -0.087 0.000 2.531 58 G HA2 -0.314 3.650 3.960 0.006 0.000 0.274 58 G HA3 -0.314 3.650 3.960 0.006 0.000 0.274 58 G C 0.604 175.468 174.900 -0.059 0.000 1.159 58 G CA 0.418 45.476 45.100 -0.069 0.000 0.969 58 G HN 0.563 nan 8.290 nan 0.000 0.554 59 D N 0.631 121.007 120.400 -0.039 0.000 2.328 59 D HA 0.161 4.805 4.640 0.006 0.000 0.221 59 D C 1.132 177.412 176.300 -0.034 0.000 1.072 59 D CA -0.047 53.933 54.000 -0.035 0.000 0.850 59 D CB 0.005 40.792 40.800 -0.022 0.000 0.922 59 D HN 0.483 nan 8.370 nan 0.000 0.516 60 L N 1.465 122.665 121.223 -0.038 0.000 2.283 60 L HA 0.243 4.586 4.340 0.006 0.000 0.287 60 L C -0.738 176.086 176.870 -0.078 0.000 1.073 60 L CA 0.146 54.957 54.840 -0.049 0.000 0.822 60 L CB 0.820 42.849 42.059 -0.051 0.000 1.186 60 L HN -0.126 nan 8.230 nan 0.000 0.436 61 T N 5.719 120.227 114.554 -0.077 0.000 2.749 61 T HA 0.489 4.843 4.350 0.006 0.000 0.287 61 T C -0.291 174.309 174.700 -0.166 0.000 0.970 61 T CA -0.414 61.607 62.100 -0.131 0.000 0.980 61 T CB 1.371 70.184 68.868 -0.092 0.000 0.924 61 T HN 0.224 nan 8.240 nan 0.000 0.456 62 L N 3.438 124.522 121.223 -0.232 0.000 2.333 62 L HA 0.675 5.019 4.340 0.006 0.000 0.269 62 L C -0.942 175.670 176.870 -0.431 0.000 1.010 62 L CA -0.999 53.727 54.840 -0.191 0.000 0.818 62 L CB 1.356 43.374 42.059 -0.068 0.000 1.306 62 L HN 0.609 nan 8.230 nan 0.000 0.430 63 Y N 0.371 120.718 120.300 0.079 0.000 2.605 63 Y HA 0.641 5.194 4.550 0.005 0.000 0.343 63 Y C -0.626 175.344 175.900 0.116 0.000 1.036 63 Y CA -0.889 57.283 58.100 0.121 0.000 1.065 63 Y CB 1.545 40.102 38.460 0.163 0.000 1.288 63 Y HN 0.461 nan 8.280 nan 0.000 0.481 64 Q N 0.128 120.088 119.800 0.267 0.000 2.554 64 Q HA -0.129 4.215 4.340 0.006 0.000 0.224 64 Q C 0.862 176.865 176.000 0.005 0.000 1.291 64 Q CA 0.575 56.456 55.803 0.131 0.000 0.526 64 Q CB -0.915 27.901 28.738 0.129 0.000 0.663 64 Q HN 1.009 nan 8.270 nan 0.000 0.319 65 S N 1.663 117.344 115.700 -0.032 0.000 2.374 65 S HA -0.268 4.206 4.470 0.006 0.000 0.227 65 S C 1.138 175.657 174.600 -0.135 0.000 1.037 65 S CA 2.005 60.135 58.200 -0.117 0.000 1.024 65 S CB -0.134 63.003 63.200 -0.104 0.000 0.861 65 S HN 0.665 nan 8.310 nan 0.000 0.456 66 N N 0.889 119.543 118.700 -0.077 0.000 2.331 66 N HA 0.027 4.770 4.740 0.006 0.000 0.180 66 N C 1.627 177.051 175.510 -0.143 0.000 1.019 66 N CA 1.375 54.376 53.050 -0.082 0.000 0.881 66 N CB -0.390 38.091 38.487 -0.010 0.000 0.972 66 N HN 0.421 nan 8.380 nan 0.000 0.435 67 T N 0.736 115.230 114.554 -0.100 0.000 2.777 67 T HA 0.032 4.386 4.350 0.006 0.000 0.266 67 T C 1.843 176.440 174.700 -0.173 0.000 1.040 67 T CA 0.699 62.743 62.100 -0.093 0.000 1.141 67 T CB -0.127 68.732 68.868 -0.015 0.000 0.868 67 T HN 0.173 nan 8.240 nan 0.000 0.444 68 I N 0.695 121.114 120.570 -0.253 0.000 2.179 68 I HA -0.127 4.047 4.170 0.006 0.000 0.242 68 I C 2.253 178.088 176.117 -0.470 0.000 1.088 68 I CA 1.149 62.178 61.300 -0.451 0.000 1.357 68 I CB -0.410 37.189 38.000 -0.669 0.000 1.051 68 I HN 0.185 nan 8.210 nan 0.000 0.409 69 L N 0.220 121.188 121.223 -0.424 0.000 2.017 69 L HA -0.208 4.136 4.340 0.006 0.000 0.208 69 L C 2.824 179.235 176.870 -0.764 0.000 1.073 69 L CA 1.521 56.084 54.840 -0.462 0.000 0.745 69 L CB -0.521 41.383 42.059 -0.259 0.000 0.894 69 L HN 0.158 nan 8.230 nan 0.000 0.432 70 R N -1.330 118.664 120.500 -0.843 0.000 2.096 70 R HA -0.208 4.136 4.340 0.006 0.000 0.235 70 R C 2.302 178.409 176.300 -0.321 0.000 1.127 70 R CA 1.453 57.020 56.100 -0.889 0.000 0.968 70 R CB -0.481 29.563 30.300 -0.427 0.000 0.861 70 R HN 0.391 nan 8.270 nan 0.000 0.440 71 H N 0.603 119.498 119.070 -0.291 0.000 2.321 71 H HA -0.090 4.469 4.556 0.006 0.000 0.300 71 H C 1.710 176.955 175.328 -0.139 0.000 1.087 71 H CA 1.445 57.403 56.048 -0.150 0.000 1.319 71 H CB -0.073 29.612 29.762 -0.128 0.000 1.379 71 H HN -0.021 nan 8.280 nan 0.000 0.501 72 L N 0.210 121.233 121.223 -0.333 0.000 2.083 72 L HA -0.002 4.341 4.340 0.006 0.000 0.209 72 L C 2.735 179.469 176.870 -0.227 0.000 1.083 72 L CA 1.886 56.515 54.840 -0.353 0.000 0.752 72 L CB -1.355 40.452 42.059 -0.419 0.000 0.899 72 L HN 0.574 nan 8.230 nan 0.000 0.433 73 G N -1.567 107.108 108.800 -0.208 0.000 2.408 73 G HA2 -0.269 3.694 3.960 0.006 0.000 0.217 73 G HA3 -0.269 3.694 3.960 0.006 0.000 0.217 73 G C 1.924 176.906 174.900 0.138 0.000 1.150 73 G CA 0.668 45.768 45.100 0.000 0.000 0.776 73 G HN 0.274 nan 8.290 nan 0.000 0.542 74 R N 0.170 120.740 120.500 0.116 0.000 2.062 74 R HA -0.054 4.289 4.340 0.006 0.000 0.229 74 R C 3.000 179.295 176.300 -0.009 0.000 1.128 74 R CA 1.962 58.129 56.100 0.113 0.000 0.960 74 R CB -0.425 29.909 30.300 0.058 0.000 0.855 74 R HN 0.444 nan 8.270 nan 0.000 0.432 75 T N -1.495 112.986 114.554 -0.122 0.000 2.951 75 T HA -0.031 4.322 4.350 0.006 0.000 0.268 75 T C 1.367 176.041 174.700 -0.043 0.000 1.073 75 T CA 0.640 62.675 62.100 -0.108 0.000 1.134 75 T CB 0.081 68.824 68.868 -0.208 0.000 0.884 75 T HN 0.050 nan 8.240 nan 0.000 0.479 76 L N 1.062 122.261 121.223 -0.040 0.000 2.607 76 L HA 0.498 4.842 4.340 0.006 0.000 0.228 76 L C 1.752 178.629 176.870 0.012 0.000 1.123 76 L CA 0.368 55.202 54.840 -0.010 0.000 0.890 76 L CB -0.657 41.383 42.059 -0.032 0.000 1.103 76 L HN 0.616 nan 8.230 nan 0.000 0.468 77 G N 0.654 109.474 108.800 0.033 0.000 2.225 77 G HA2 -0.255 3.708 3.960 0.006 0.000 0.264 77 G HA3 -0.255 3.708 3.960 0.006 0.000 0.264 77 G C 0.279 175.215 174.900 0.061 0.000 1.060 77 G CA 0.301 45.431 45.100 0.050 0.000 0.833 77 G HN 0.319 nan 8.290 nan 0.000 0.498 78 L N -0.933 120.352 121.223 0.103 0.000 2.999 78 L HA 0.448 4.792 4.340 0.006 0.000 0.263 78 L C 0.188 177.171 176.870 0.188 0.000 1.320 78 L CA -0.659 54.237 54.840 0.093 0.000 0.913 78 L CB 0.349 42.468 42.059 0.100 0.000 1.296 78 L HN 0.169 nan 8.230 nan 0.000 0.546 79 Y N 0.994 121.350 120.300 0.093 0.000 2.734 79 Y HA 0.510 5.064 4.550 0.006 0.000 0.251 79 Y C 0.827 176.758 175.900 0.051 0.000 1.049 79 Y CA -0.440 57.745 58.100 0.141 0.000 1.103 79 Y CB 0.865 39.428 38.460 0.172 0.000 1.201 79 Y HN 0.378 nan 8.280 nan 0.000 0.618 80 G N 1.441 110.342 108.800 0.168 0.000 2.781 80 G HA2 -0.285 3.679 3.960 0.006 0.000 0.683 80 G HA3 -0.285 3.679 3.960 0.006 0.000 0.683 80 G C 0.656 175.601 174.900 0.075 0.000 1.390 80 G CA -0.125 45.036 45.100 0.101 0.000 0.850 80 G HN 0.465 nan 8.290 nan 0.000 0.557 81 K N -0.424 120.004 120.400 0.045 0.000 2.314 81 K HA 0.279 4.603 4.320 0.006 0.000 0.198 81 K C 0.573 177.187 176.600 0.024 0.000 1.045 81 K CA 1.532 57.837 56.287 0.031 0.000 0.988 81 K CB 0.194 32.708 32.500 0.024 0.000 0.783 81 K HN 0.854 nan 8.250 nan 0.000 0.484 82 D N -1.113 119.302 120.400 0.026 0.000 2.759 82 D HA 0.019 4.662 4.640 0.006 0.000 0.321 82 D C 0.359 176.665 176.300 0.010 0.000 1.267 82 D CA -0.815 53.192 54.000 0.012 0.000 0.933 82 D CB 0.580 41.386 40.800 0.010 0.000 1.431 82 D HN -0.117 nan 8.370 nan 0.000 0.504 83 Q N -0.787 119.012 119.800 -0.002 0.000 2.124 83 Q HA -0.223 4.121 4.340 0.006 0.000 0.202 83 Q C 1.797 177.806 176.000 0.015 0.000 0.977 83 Q CA 1.646 57.445 55.803 -0.006 0.000 0.850 83 Q CB -0.037 28.694 28.738 -0.012 0.000 0.901 83 Q HN 0.577 nan 8.270 nan 0.000 0.429 84 Q N 0.940 120.750 119.800 0.017 0.000 2.050 84 Q HA -0.209 4.135 4.340 0.006 0.000 0.202 84 Q C 1.727 177.747 176.000 0.035 0.000 0.980 84 Q CA 1.393 57.209 55.803 0.022 0.000 0.840 84 Q CB 0.148 28.895 28.738 0.015 0.000 0.898 84 Q HN 0.381 nan 8.270 nan 0.000 0.424 85 E N -0.238 119.987 120.200 0.040 0.000 2.150 85 E HA -0.177 4.177 4.350 0.006 0.000 0.193 85 E C 1.895 178.552 176.600 0.096 0.000 0.985 85 E CA 0.718 57.150 56.400 0.053 0.000 0.814 85 E CB -0.092 29.637 29.700 0.048 0.000 0.752 85 E HN 0.466 nan 8.360 nan 0.000 0.466 86 A N 1.638 124.533 122.820 0.125 0.000 1.902 86 A HA -0.130 4.193 4.320 0.006 0.000 0.217 86 A C 2.406 180.130 177.584 0.234 0.000 1.181 86 A CA 1.710 53.893 52.037 0.244 0.000 0.623 86 A CB -0.543 18.493 19.000 0.061 0.000 0.818 86 A HN 0.291 nan 8.150 nan 0.000 0.443 87 A N -0.287 122.606 122.820 0.121 0.000 1.930 87 A HA -0.001 4.322 4.320 0.006 0.000 0.217 87 A C 2.143 179.774 177.584 0.080 0.000 1.175 87 A CA 1.433 53.529 52.037 0.099 0.000 0.627 87 A CB -0.567 18.467 19.000 0.055 0.000 0.815 87 A HN 0.478 nan 8.150 nan 0.000 0.443 88 L N -0.625 120.632 121.223 0.055 0.000 2.093 88 L HA -0.131 4.212 4.340 0.006 0.000 0.208 88 L C 2.458 179.328 176.870 0.000 0.000 1.085 88 L CA 0.822 55.675 54.840 0.022 0.000 0.755 88 L CB -0.589 41.476 42.059 0.011 0.000 0.904 88 L HN 0.224 nan 8.230 nan 0.000 0.435 89 V N -0.247 119.667 119.914 -0.001 0.000 2.343 89 V HA -0.277 3.846 4.120 0.006 0.000 0.247 89 V C 2.118 178.136 176.094 -0.128 0.000 1.051 89 V CA 1.824 64.041 62.300 -0.140 0.000 1.036 89 V CB -0.466 31.235 31.823 -0.203 0.000 0.654 89 V HN 0.419 nan 8.190 nan 0.000 0.451 90 D N -0.641 119.798 120.400 0.066 0.000 2.117 90 D HA -0.183 4.460 4.640 0.006 0.000 0.198 90 D C 2.052 178.395 176.300 0.071 0.000 0.982 90 D CA 1.407 55.488 54.000 0.134 0.000 0.828 90 D CB -0.216 40.711 40.800 0.211 0.000 0.967 90 D HN 0.384 nan 8.370 nan 0.000 0.464 91 M N 0.253 119.880 119.600 0.045 0.000 2.159 91 M HA -0.158 4.326 4.480 0.006 0.000 0.263 91 M C 1.808 178.125 176.300 0.028 0.000 1.063 91 M CA 1.097 56.413 55.300 0.027 0.000 1.110 91 M CB 0.189 32.792 32.600 0.006 0.000 1.374 91 M HN -0.149 nan 8.290 nan 0.000 0.411 92 V N 0.650 120.576 119.914 0.020 0.000 2.283 92 V HA -0.272 3.851 4.120 0.006 0.000 0.243 92 V C 2.214 178.365 176.094 0.096 0.000 1.039 92 V CA 2.110 64.459 62.300 0.081 0.000 1.016 92 V CB -1.118 30.713 31.823 0.014 0.000 0.650 92 V HN 0.606 nan 8.190 nan 0.000 0.449 93 N N 0.131 118.828 118.700 -0.004 0.000 2.149 93 N HA -0.212 4.532 4.740 0.006 0.000 0.188 93 N C 1.472 177.035 175.510 0.088 0.000 1.019 93 N CA 1.722 54.788 53.050 0.027 0.000 0.857 93 N CB -0.057 38.474 38.487 0.073 0.000 0.997 93 N HN 0.456 nan 8.380 nan 0.000 0.426 94 D N -0.261 120.194 120.400 0.091 0.000 2.144 94 D HA -0.066 4.578 4.640 0.006 0.000 0.200 94 D C 1.790 178.150 176.300 0.099 0.000 0.978 94 D CA 0.931 54.983 54.000 0.087 0.000 0.833 94 D CB -0.674 40.167 40.800 0.069 0.000 0.961 94 D HN 0.392 nan 8.370 nan 0.000 0.470 95 G N 0.480 109.358 108.800 0.130 0.000 2.402 95 G HA2 -0.172 3.792 3.960 0.006 0.000 0.216 95 G HA3 -0.172 3.792 3.960 0.006 0.000 0.216 95 G C 1.845 176.937 174.900 0.321 0.000 1.162 95 G CA 0.553 45.766 45.100 0.188 0.000 0.777 95 G HN 0.220 nan 8.290 nan 0.000 0.539 96 V N 1.003 121.076 119.914 0.264 0.000 2.287 96 V HA -0.182 3.942 4.120 0.006 0.000 0.248 96 V C 2.688 178.831 176.094 0.082 0.000 1.053 96 V CA 2.369 64.706 62.300 0.061 0.000 1.027 96 V CB -0.330 31.443 31.823 -0.083 0.000 0.646 96 V HN 0.501 nan 8.190 nan 0.000 0.447 97 E N 0.717 120.972 120.200 0.091 0.000 2.085 97 E HA -0.245 4.109 4.350 0.006 0.000 0.194 97 E C 1.764 178.429 176.600 0.108 0.000 0.994 97 E CA 1.881 58.335 56.400 0.090 0.000 0.801 97 E CB -0.412 29.335 29.700 0.078 0.000 0.743 97 E HN 0.601 nan 8.360 nan 0.000 0.453 98 D N -0.243 120.223 120.400 0.110 0.000 2.104 98 D HA -0.164 4.480 4.640 0.006 0.000 0.194 98 D C 1.855 178.238 176.300 0.139 0.000 0.994 98 D CA 1.092 55.156 54.000 0.107 0.000 0.830 98 D CB -0.390 40.460 40.800 0.083 0.000 0.959 98 D HN 0.227 nan 8.370 nan 0.000 0.452 99 L N 0.769 122.087 121.223 0.157 0.000 2.109 99 L HA -0.023 4.321 4.340 0.006 0.000 0.207 99 L C 2.188 179.230 176.870 0.286 0.000 1.086 99 L CA 1.418 56.374 54.840 0.194 0.000 0.760 99 L CB -0.404 41.738 42.059 0.138 0.000 0.910 99 L HN -0.125 nan 8.230 nan 0.000 0.437 100 R N -1.450 119.183 120.500 0.222 0.000 2.096 100 R HA -0.182 4.161 4.340 0.006 0.000 0.235 100 R C 2.335 178.813 176.300 0.297 0.000 1.127 100 R CA 1.862 58.115 56.100 0.255 0.000 0.968 100 R CB -0.594 29.799 30.300 0.154 0.000 0.861 100 R HN 0.492 nan 8.270 nan 0.000 0.440 101 C N 0.738 120.169 119.300 0.219 0.000 2.429 101 C HA -0.041 4.423 4.460 0.006 0.000 0.277 101 C C 2.379 177.502 174.990 0.221 0.000 1.262 101 C CA 0.856 59.987 59.018 0.187 0.000 1.733 101 C CB -0.574 27.245 27.740 0.131 0.000 2.010 101 C HN 0.514 nan 8.230 nan 0.000 0.483 102 K N -0.509 120.056 120.400 0.276 0.000 2.057 102 K HA -0.172 4.152 4.320 0.006 0.000 0.206 102 K C 1.942 178.776 176.600 0.389 0.000 1.050 102 K CA 1.584 58.078 56.287 0.346 0.000 0.935 102 K CB -0.401 32.337 32.500 0.397 0.000 0.715 102 K HN 0.647 nan 8.250 nan 0.000 0.439 103 Y N 1.795 122.269 120.300 0.289 0.000 2.145 103 Y HA -0.192 4.360 4.550 0.004 0.000 0.286 103 Y C 1.862 177.774 175.900 0.021 0.000 1.145 103 Y CA 1.374 59.514 58.100 0.068 0.000 1.148 103 Y CB -0.157 38.394 38.460 0.151 0.000 0.981 103 Y HN -0.076 nan 8.280 nan 0.000 0.507 104 I N -0.818 119.871 120.570 0.198 0.000 2.286 104 I HA -0.322 3.851 4.170 0.006 0.000 0.248 104 I C 2.778 178.981 176.117 0.144 0.000 1.115 104 I CA 1.625 63.039 61.300 0.191 0.000 1.392 104 I CB -0.616 37.539 38.000 0.258 0.000 1.065 104 I HN 0.251 nan 8.210 nan 0.000 0.418 105 S N 0.942 116.703 115.700 0.101 0.000 2.356 105 S HA -0.192 4.282 4.470 0.006 0.000 0.223 105 S C 2.004 176.613 174.600 0.014 0.000 1.032 105 S CA 1.434 59.682 58.200 0.080 0.000 1.005 105 S CB -0.332 62.923 63.200 0.093 0.000 0.867 105 S HN 0.337 nan 8.310 nan 0.000 0.449 106 L N 2.040 123.210 121.223 -0.089 0.000 1.970 106 L HA -0.058 4.285 4.340 0.006 0.000 0.212 106 L C 2.083 178.852 176.870 -0.169 0.000 1.071 106 L CA 1.856 56.578 54.840 -0.196 0.000 0.751 106 L CB -0.765 40.991 42.059 -0.505 0.000 0.889 106 L HN 0.304 nan 8.230 nan 0.000 0.432 107 I N -0.896 119.489 120.570 -0.308 0.000 2.151 107 I HA -0.331 3.843 4.170 0.006 0.000 0.243 107 I C 2.427 178.334 176.117 -0.350 0.000 1.080 107 I CA 1.924 63.005 61.300 -0.365 0.000 1.339 107 I CB -1.386 36.181 38.000 -0.722 0.000 1.039 107 I HN 0.348 nan 8.210 nan 0.000 0.409 108 Y N -0.219 120.010 120.300 -0.117 0.000 2.509 108 Y HA 0.031 4.584 4.550 0.005 0.000 0.270 108 Y C 2.554 178.425 175.900 -0.048 0.000 1.103 108 Y CA 0.647 58.697 58.100 -0.082 0.000 1.278 108 Y CB -0.274 38.140 38.460 -0.078 0.000 1.087 108 Y HN 0.019 nan 8.280 nan 0.000 0.542 109 T N -0.335 114.281 114.554 0.102 0.000 3.046 109 T HA 0.034 4.388 4.350 0.006 0.000 0.242 109 T C 0.259 174.982 174.700 0.039 0.000 1.018 109 T CA 0.823 62.962 62.100 0.064 0.000 1.131 109 T CB -0.194 68.709 68.868 0.058 0.000 0.904 109 T HN 0.532 nan 8.240 nan 0.000 0.459 110 N N -0.337 118.379 118.700 0.026 0.000 2.926 110 N HA 0.141 4.885 4.740 0.006 0.000 0.201 110 N C 0.051 175.564 175.510 0.006 0.000 1.419 110 N CA -0.386 52.677 53.050 0.022 0.000 0.838 110 N CB -0.425 38.071 38.487 0.015 0.000 1.534 110 N HN 0.010 nan 8.380 nan 0.000 0.569 111 Y N 1.377 121.613 120.300 -0.106 0.000 2.089 111 Y HA -0.158 4.404 4.550 0.020 0.000 0.282 111 Y C 1.884 177.733 175.900 -0.085 0.000 1.139 111 Y CA 1.942 59.960 58.100 -0.136 0.000 1.123 111 Y CB 0.197 38.554 38.460 -0.171 0.000 0.980 111 Y HN 0.384 nan 8.280 nan 0.000 0.493 112 E N 0.344 120.620 120.200 0.127 0.000 2.033 112 E HA -0.245 4.108 4.350 0.006 0.000 0.199 112 E C 2.326 178.912 176.600 -0.024 0.000 1.011 112 E CA 1.831 58.266 56.400 0.060 0.000 0.815 112 E CB -0.809 28.935 29.700 0.074 0.000 0.755 112 E HN 0.548 nan 8.360 nan 0.000 0.451 113 A N -0.062 122.750 122.820 -0.014 0.000 1.968 113 A HA 0.053 4.377 4.320 0.006 0.000 0.217 113 A C 2.284 179.848 177.584 -0.032 0.000 1.169 113 A CA 1.556 53.583 52.037 -0.017 0.000 0.638 113 A CB -0.658 18.342 19.000 -0.001 0.000 0.812 113 A HN 0.323 nan 8.150 nan 0.000 0.446 114 G N -0.962 107.805 108.800 -0.055 0.000 2.986 114 G HA2 0.012 3.975 3.960 0.006 0.000 0.213 114 G HA3 0.012 3.975 3.960 0.006 0.000 0.213 114 G C 1.371 176.229 174.900 -0.071 0.000 1.156 114 G CA 0.677 45.752 45.100 -0.041 0.000 0.763 114 G HN 0.523 nan 8.290 nan 0.000 0.547 115 K N 0.747 121.022 120.400 -0.209 0.000 2.044 115 K HA -0.163 4.160 4.320 0.006 0.000 0.210 115 K C 1.818 178.380 176.600 -0.063 0.000 1.049 115 K CA 1.802 57.930 56.287 -0.265 0.000 0.927 115 K CB -0.062 32.125 32.500 -0.521 0.000 0.713 115 K HN 0.080 nan 8.250 nan 0.000 0.443 116 D N 0.961 121.333 120.400 -0.046 0.000 2.092 116 D HA -0.163 4.481 4.640 0.006 0.000 0.193 116 D C 1.654 177.975 176.300 0.036 0.000 0.994 116 D CA 1.321 55.322 54.000 0.001 0.000 0.828 116 D CB -0.442 40.355 40.800 -0.004 0.000 0.963 116 D HN 0.266 nan 8.370 nan 0.000 0.450 117 D N -0.727 119.696 120.400 0.039 0.000 2.144 117 D HA -0.158 4.485 4.640 0.006 0.000 0.199 117 D C 1.928 178.274 176.300 0.075 0.000 0.984 117 D CA 0.578 54.606 54.000 0.047 0.000 0.834 117 D CB -0.421 40.404 40.800 0.041 0.000 0.955 117 D HN 0.287 nan 8.370 nan 0.000 0.465 118 Y N 1.347 121.640 120.300 -0.011 0.000 2.145 118 Y HA -0.222 4.329 4.550 0.002 0.000 0.286 118 Y C 2.252 178.179 175.900 0.045 0.000 1.145 118 Y CA 1.211 59.322 58.100 0.018 0.000 1.148 118 Y CB -0.279 38.181 38.460 -0.002 0.000 0.981 118 Y HN -0.205 nan 8.280 nan 0.000 0.507 119 V N 0.596 120.656 119.914 0.243 0.000 2.490 119 V HA -0.305 3.819 4.120 0.006 0.000 0.250 119 V C 2.126 178.266 176.094 0.077 0.000 1.061 119 V CA 2.203 64.609 62.300 0.177 0.000 1.064 119 V CB -0.576 31.332 31.823 0.143 0.000 0.670 119 V HN 0.350 nan 8.190 nan 0.000 0.461 120 K N 0.530 120.958 120.400 0.045 0.000 2.057 120 K HA -0.061 4.263 4.320 0.006 0.000 0.206 120 K C 2.186 178.784 176.600 -0.003 0.000 1.050 120 K CA 1.469 57.770 56.287 0.022 0.000 0.935 120 K CB -0.352 32.157 32.500 0.016 0.000 0.715 120 K HN 0.472 nan 8.250 nan 0.000 0.439 121 A N 1.253 124.045 122.820 -0.046 0.000 2.119 121 A HA -0.009 4.315 4.320 0.006 0.000 0.216 121 A C 1.951 179.465 177.584 -0.116 0.000 1.152 121 A CA 0.465 52.448 52.037 -0.089 0.000 0.708 121 A CB -0.403 18.516 19.000 -0.136 0.000 0.805 121 A HN 0.182 nan 8.150 nan 0.000 0.460 122 L N -0.143 121.012 121.223 -0.113 0.000 1.997 122 L HA -0.178 4.165 4.340 0.006 0.000 0.216 122 L C -0.451 176.426 176.870 0.011 0.000 1.074 122 L CA 2.261 57.057 54.840 -0.074 0.000 0.763 122 L CB -1.265 40.830 42.059 0.060 0.000 0.890 122 L HN 0.242 nan 8.230 nan 0.000 0.434 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.384 178.807 177.300 0.205 0.000 1.153 123 P CA 1.823 65.092 63.100 0.282 0.000 0.858 123 P CB -0.234 31.593 31.700 0.213 0.000 0.789 124 G N -0.795 108.048 108.800 0.070 0.000 2.443 124 G HA2 -0.212 3.752 3.960 0.006 0.000 0.219 124 G HA3 -0.212 3.752 3.960 0.006 0.000 0.219 124 G C 1.504 176.372 174.900 -0.052 0.000 1.131 124 G CA 0.456 45.565 45.100 0.016 0.000 0.775 124 G HN 0.234 nan 8.290 nan 0.000 0.547 125 Q N -0.194 119.558 119.800 -0.080 0.000 2.269 125 Q HA 0.209 4.552 4.340 0.006 0.000 0.201 125 Q C 2.603 178.534 176.000 -0.115 0.000 0.946 125 Q CA 0.393 56.132 55.803 -0.106 0.000 0.877 125 Q CB -0.047 28.618 28.738 -0.122 0.000 0.963 125 Q HN 0.485 nan 8.270 nan 0.000 0.472 126 L N 0.121 121.228 121.223 -0.193 0.000 2.209 126 L HA -0.022 4.322 4.340 0.006 0.000 0.207 126 L C 2.403 178.955 176.870 -0.529 0.000 1.094 126 L CA 0.453 55.084 54.840 -0.349 0.000 0.790 126 L CB -0.227 41.427 42.059 -0.674 0.000 0.932 126 L HN 0.114 nan 8.230 nan 0.000 0.447 127 K N 0.663 120.809 120.400 -0.423 0.000 2.059 127 K HA -0.214 4.110 4.320 0.006 0.000 0.212 127 K C -0.529 175.944 176.600 -0.211 0.000 1.050 127 K CA 1.921 58.107 56.287 -0.168 0.000 0.927 127 K CB -0.770 31.784 32.500 0.090 0.000 0.714 127 K HN 0.165 nan 8.250 nan 0.000 0.447 128 P HA -0.156 nan 4.420 nan 0.000 0.216 128 P C 0.683 177.682 177.300 -0.502 0.000 1.150 128 P CA 1.323 64.150 63.100 -0.455 0.000 0.843 128 P CB -0.004 31.302 31.700 -0.657 0.000 0.787 129 F N -0.511 119.308 119.950 -0.218 0.000 2.259 129 F HA -0.069 4.460 4.527 0.003 0.000 0.298 129 F C 2.425 178.081 175.800 -0.240 0.000 1.088 129 F CA 0.996 58.852 58.000 -0.241 0.000 1.358 129 F CB -1.141 37.692 39.000 -0.279 0.000 1.040 129 F HN -0.060 nan 8.300 nan 0.000 0.505 130 E N 0.429 120.577 120.200 -0.087 0.000 2.047 130 E HA -0.146 4.208 4.350 0.006 0.000 0.191 130 E C 2.067 178.650 176.600 -0.028 0.000 0.987 130 E CA 2.075 58.458 56.400 -0.028 0.000 0.799 130 E CB -0.539 29.237 29.700 0.125 0.000 0.752 130 E HN 0.217 nan 8.360 nan 0.000 0.449 131 T N 1.058 115.582 114.554 -0.050 0.000 2.684 131 T HA -0.129 4.224 4.350 0.006 0.000 0.267 131 T C 1.843 176.502 174.700 -0.070 0.000 1.036 131 T CA 1.409 63.477 62.100 -0.054 0.000 1.148 131 T CB -0.321 68.502 68.868 -0.074 0.000 0.863 131 T HN 0.122 nan 8.240 nan 0.000 0.436 132 L N 0.163 121.327 121.223 -0.098 0.000 2.042 132 L HA -0.105 4.239 4.340 0.006 0.000 0.210 132 L C 2.468 179.293 176.870 -0.076 0.000 1.076 132 L CA 0.792 55.581 54.840 -0.085 0.000 0.749 132 L CB -0.537 41.471 42.059 -0.084 0.000 0.893 132 L HN 0.210 nan 8.230 nan 0.000 0.432 133 L N -0.015 121.149 121.223 -0.097 0.000 2.046 133 L HA -0.209 4.135 4.340 0.006 0.000 0.208 133 L C 2.912 179.745 176.870 -0.063 0.000 1.077 133 L CA 2.213 56.987 54.840 -0.111 0.000 0.747 133 L CB -0.874 41.089 42.059 -0.159 0.000 0.896 133 L HN 0.410 nan 8.230 nan 0.000 0.432 134 S N -1.722 113.952 115.700 -0.044 0.000 2.447 134 S HA -0.205 4.269 4.470 0.006 0.000 0.233 134 S C 1.657 176.242 174.600 -0.026 0.000 1.006 134 S CA 0.934 59.119 58.200 -0.026 0.000 0.957 134 S CB -0.397 62.794 63.200 -0.014 0.000 0.773 134 S HN 0.637 nan 8.310 nan 0.000 0.507 135 Q N 0.918 120.698 119.800 -0.032 0.000 2.360 135 Q HA 0.271 4.615 4.340 0.006 0.000 0.202 135 Q C 0.176 176.163 176.000 -0.021 0.000 0.915 135 Q CA -0.049 55.738 55.803 -0.026 0.000 0.943 135 Q CB 0.104 28.824 28.738 -0.030 0.000 1.064 135 Q HN 0.658 nan 8.270 nan 0.000 0.511 136 N N 0.957 119.643 118.700 -0.024 0.000 2.696 136 N HA 0.060 4.804 4.740 0.006 0.000 0.246 136 N C -0.955 174.546 175.510 -0.014 0.000 1.057 136 N CA 0.015 53.057 53.050 -0.013 0.000 0.867 136 N CB 0.376 38.858 38.487 -0.009 0.000 1.141 136 N HN 0.040 nan 8.380 nan 0.000 0.517 137 Q N 1.603 121.397 119.800 -0.009 0.000 2.457 137 Q HA -0.205 4.138 4.340 0.006 0.000 0.283 137 Q C 0.744 176.732 176.000 -0.020 0.000 1.234 137 Q CA 0.793 56.590 55.803 -0.011 0.000 0.877 137 Q CB -1.594 27.139 28.738 -0.008 0.000 1.250 137 Q HN 1.001 nan 8.270 nan 0.000 0.481 138 G N -1.658 107.130 108.800 -0.020 0.000 2.203 138 G HA2 -0.158 3.805 3.960 0.006 0.000 0.263 138 G HA3 -0.158 3.805 3.960 0.006 0.000 0.263 138 G C 0.777 175.661 174.900 -0.026 0.000 1.012 138 G CA 0.731 45.818 45.100 -0.020 0.000 0.749 138 G HN 1.665 nan 8.290 nan 0.000 0.512 139 G N -1.006 107.772 108.800 -0.036 0.000 2.153 139 G HA2 -0.320 3.643 3.960 0.006 0.000 0.252 139 G HA3 -0.320 3.643 3.960 0.006 0.000 0.252 139 G C 1.139 176.014 174.900 -0.042 0.000 0.994 139 G CA 1.359 46.431 45.100 -0.046 0.000 0.698 139 G HN 0.813 nan 8.290 nan 0.000 0.521 140 K N -0.074 120.293 120.400 -0.055 0.000 2.365 140 K HA 0.059 4.383 4.320 0.006 0.000 0.197 140 K C 2.214 178.717 176.600 -0.162 0.000 1.042 140 K CA 1.645 57.885 56.287 -0.078 0.000 0.987 140 K CB 0.037 32.501 32.500 -0.059 0.000 0.779 140 K HN 0.724 nan 8.250 nan 0.000 0.484 141 T N -1.945 112.489 114.554 -0.199 0.000 2.818 141 T HA 0.313 4.667 4.350 0.006 0.000 0.177 141 T C 0.519 174.787 174.700 -0.720 0.000 0.760 141 T CA -0.325 61.502 62.100 -0.455 0.000 1.490 141 T CB -0.120 68.632 68.868 -0.194 0.000 2.555 141 T HN -0.117 nan 8.240 nan 0.000 0.410 142 F N -0.757 119.231 119.950 0.062 0.000 2.661 142 F HA 0.656 5.186 4.527 0.005 0.000 0.347 142 F C 1.198 177.020 175.800 0.038 0.000 1.086 142 F CA -1.468 56.594 58.000 0.104 0.000 1.016 142 F CB 0.800 39.811 39.000 0.019 0.000 1.368 142 F HN 0.158 nan 8.300 nan 0.000 0.505 143 I N 0.449 121.153 120.570 0.223 0.000 2.394 143 I HA 0.006 4.179 4.170 0.006 0.000 0.251 143 I C -0.000 176.124 176.117 0.012 0.000 1.136 143 I CA 1.343 62.640 61.300 -0.005 0.000 1.425 143 I CB 0.029 37.993 38.000 -0.059 0.000 1.079 143 I HN 0.100 nan 8.210 nan 0.000 0.425 144 V N 0.753 120.697 119.914 0.050 0.000 2.623 144 V HA 0.701 4.824 4.120 0.006 0.000 0.304 144 V C 0.287 176.419 176.094 0.063 0.000 1.054 144 V CA -0.312 62.003 62.300 0.026 0.000 0.882 144 V CB 0.642 32.453 31.823 -0.019 0.000 1.002 144 V HN 0.589 nan 8.190 nan 0.000 0.424 145 G N 5.083 113.921 108.800 0.063 0.000 2.645 145 G HA2 -0.192 3.772 3.960 0.006 0.000 0.246 145 G HA3 -0.192 3.772 3.960 0.006 0.000 0.246 145 G C -0.024 174.967 174.900 0.152 0.000 1.322 145 G CA 0.449 45.596 45.100 0.078 0.000 0.898 145 G HN 1.147 nan 8.290 nan 0.000 0.573 146 D N -0.187 120.304 120.400 0.152 0.000 2.424 146 D HA 0.274 4.918 4.640 0.006 0.000 0.220 146 D C 0.898 177.384 176.300 0.310 0.000 1.150 146 D CA 0.849 54.999 54.000 0.250 0.000 0.831 146 D CB 0.099 40.984 40.800 0.142 0.000 0.981 146 D HN 0.997 nan 8.370 nan 0.000 0.500 147 Q N -0.479 119.363 119.800 0.070 0.000 2.397 147 Q HA 0.409 4.753 4.340 0.006 0.000 0.275 147 Q C -0.751 174.748 176.000 -0.835 0.000 1.090 147 Q CA -1.125 54.481 55.803 -0.329 0.000 0.809 147 Q CB 1.939 30.583 28.738 -0.156 0.000 1.362 147 Q HN 0.115 nan 8.270 nan 0.000 0.431 148 I N 2.314 122.058 120.570 -1.377 0.000 2.892 148 I HA 0.097 4.270 4.170 0.006 0.000 0.287 148 I C -0.302 175.541 176.117 -0.457 0.000 1.205 148 I CA 0.602 61.224 61.300 -1.130 0.000 1.409 148 I CB 0.757 38.208 38.000 -0.915 0.000 1.367 148 I HN 0.950 nan 8.210 nan 0.000 0.597 149 S N 4.854 120.348 115.700 -0.344 0.000 2.661 149 S HA 0.348 4.821 4.470 0.006 0.000 0.285 149 S C 0.498 175.010 174.600 -0.147 0.000 1.138 149 S CA -0.665 57.408 58.200 -0.212 0.000 0.855 149 S CB 1.104 64.119 63.200 -0.307 0.000 1.136 149 S HN 0.640 nan 8.310 nan 0.000 0.484 150 F N 0.238 120.132 119.950 -0.093 0.000 2.216 150 F HA 0.202 4.732 4.527 0.006 0.000 0.300 150 F C 2.224 178.004 175.800 -0.034 0.000 1.085 150 F CA 0.832 58.820 58.000 -0.021 0.000 1.326 150 F CB -1.109 37.781 39.000 -0.183 0.000 1.027 150 F HN 0.648 nan 8.300 nan 0.000 0.497 151 A N 0.636 122.938 122.820 -0.863 0.000 2.019 151 A HA -0.163 4.161 4.320 0.006 0.000 0.219 151 A C 2.025 179.470 177.584 -0.232 0.000 1.164 151 A CA 1.765 53.477 52.037 -0.541 0.000 0.644 151 A CB -0.958 17.671 19.000 -0.619 0.000 0.805 151 A HN 0.501 nan 8.150 nan 0.000 0.449 152 D N -1.073 119.191 120.400 -0.227 0.000 2.097 152 D HA -0.159 4.485 4.640 0.006 0.000 0.195 152 D C 1.655 177.842 176.300 -0.187 0.000 0.989 152 D CA 1.532 55.440 54.000 -0.154 0.000 0.827 152 D CB -0.277 40.348 40.800 -0.292 0.000 0.966 152 D HN 0.614 nan 8.370 nan 0.000 0.456 153 Y N 1.303 121.561 120.300 -0.070 0.000 2.224 153 Y HA -0.111 4.443 4.550 0.006 0.000 0.289 153 Y C 2.212 178.075 175.900 -0.061 0.000 1.146 153 Y CA 0.855 58.911 58.100 -0.073 0.000 1.182 153 Y CB -0.693 37.711 38.460 -0.093 0.000 0.983 153 Y HN 0.029 nan 8.280 nan 0.000 0.524 154 N N -0.026 118.723 118.700 0.083 0.000 2.142 154 N HA -0.180 4.564 4.740 0.006 0.000 0.186 154 N C 1.865 177.345 175.510 -0.050 0.000 1.023 154 N CA 0.765 53.827 53.050 0.021 0.000 0.852 154 N CB -0.148 38.354 38.487 0.024 0.000 0.998 154 N HN 0.217 nan 8.380 nan 0.000 0.424 155 L N 1.136 122.299 121.223 -0.099 0.000 2.056 155 L HA -0.050 4.294 4.340 0.006 0.000 0.207 155 L C 2.062 178.879 176.870 -0.088 0.000 1.078 155 L CA 1.157 55.878 54.840 -0.198 0.000 0.749 155 L CB -0.862 41.059 42.059 -0.230 0.000 0.901 155 L HN 0.225 nan 8.230 nan 0.000 0.433 156 L N -0.035 121.185 121.223 -0.005 0.000 2.012 156 L HA -0.247 4.097 4.340 0.006 0.000 0.210 156 L C 2.166 179.040 176.870 0.007 0.000 1.073 156 L CA 2.391 57.228 54.840 -0.005 0.000 0.748 156 L CB -1.073 40.946 42.059 -0.067 0.000 0.891 156 L HN 0.527 nan 8.230 nan 0.000 0.431 157 D N -1.144 119.269 120.400 0.022 0.000 2.117 157 D HA -0.248 4.396 4.640 0.006 0.000 0.197 157 D C 2.187 178.487 176.300 0.001 0.000 0.987 157 D CA 1.458 55.483 54.000 0.043 0.000 0.829 157 D CB -0.172 40.665 40.800 0.061 0.000 0.961 157 D HN 0.317 nan 8.370 nan 0.000 0.460 158 L N 0.093 121.291 121.223 -0.042 0.000 2.042 158 L HA -0.123 4.220 4.340 0.006 0.000 0.210 158 L C 2.146 179.042 176.870 0.043 0.000 1.076 158 L CA 1.537 56.352 54.840 -0.042 0.000 0.749 158 L CB -0.403 41.563 42.059 -0.156 0.000 0.893 158 L HN 0.201 nan 8.230 nan 0.000 0.432 159 L N -1.544 119.664 121.223 -0.025 0.000 2.056 159 L HA -0.219 4.124 4.340 0.006 0.000 0.207 159 L C 2.500 179.416 176.870 0.075 0.000 1.078 159 L CA 1.165 56.014 54.840 0.016 0.000 0.749 159 L CB -0.634 41.428 42.059 0.004 0.000 0.901 159 L HN 0.287 nan 8.230 nan 0.000 0.433 160 L N 0.329 121.586 121.223 0.057 0.000 2.012 160 L HA -0.235 4.108 4.340 0.006 0.000 0.210 160 L C 2.613 179.520 176.870 0.061 0.000 1.073 160 L CA 1.648 56.531 54.840 0.072 0.000 0.748 160 L CB -0.586 41.528 42.059 0.091 0.000 0.891 160 L HN 0.359 nan 8.230 nan 0.000 0.431 161 I N -3.260 117.312 120.570 0.004 0.000 2.493 161 I HA -0.246 3.927 4.170 0.006 0.000 0.254 161 I C 2.115 178.159 176.117 -0.122 0.000 1.160 161 I CA 1.510 62.752 61.300 -0.096 0.000 1.445 161 I CB -0.654 37.159 38.000 -0.312 0.000 1.086 161 I HN 0.220 nan 8.210 nan 0.000 0.433 162 H N 1.050 120.095 119.070 -0.042 0.000 2.502 162 H HA 0.055 4.612 4.556 0.002 0.000 0.283 162 H C 2.086 177.472 175.328 0.096 0.000 1.015 162 H CA 1.008 57.093 56.048 0.061 0.000 1.298 162 H CB 0.126 29.924 29.762 0.060 0.000 1.411 162 H HN 0.327 nan 8.280 nan 0.000 0.556 163 E N 0.123 120.417 120.200 0.157 0.000 2.152 163 E HA -0.083 4.270 4.350 0.006 0.000 0.192 163 E C 2.207 178.868 176.600 0.103 0.000 0.983 163 E CA 0.481 56.957 56.400 0.127 0.000 0.818 163 E CB 0.089 29.851 29.700 0.103 0.000 0.758 163 E HN 0.285 nan 8.360 nan 0.000 0.467 164 V N 1.216 121.183 119.914 0.087 0.000 2.379 164 V HA -0.203 3.920 4.120 0.006 0.000 0.245 164 V C 2.439 178.587 176.094 0.090 0.000 1.044 164 V CA 1.127 63.473 62.300 0.076 0.000 1.036 164 V CB -0.389 31.471 31.823 0.062 0.000 0.664 164 V HN 0.172 nan 8.190 nan 0.000 0.453 165 L N 0.634 121.921 121.223 0.106 0.000 2.056 165 L HA 0.143 4.486 4.340 0.006 0.000 0.207 165 L C 1.271 178.216 176.870 0.125 0.000 1.078 165 L CA 2.150 57.064 54.840 0.124 0.000 0.749 165 L CB -0.333 41.800 42.059 0.123 0.000 0.901 165 L HN 0.228 nan 8.230 nan 0.000 0.433 166 A N -0.406 122.503 122.820 0.147 0.000 2.893 166 A HA 0.594 4.918 4.320 0.006 0.000 0.333 166 A C -2.548 175.112 177.584 0.127 0.000 1.152 166 A CA -1.218 50.905 52.037 0.143 0.000 0.782 166 A CB -0.234 18.880 19.000 0.189 0.000 1.108 166 A HN 0.091 nan 8.150 nan 0.000 0.469 167 P HA 0.219 nan 4.420 nan 0.000 0.260 167 P C 1.215 178.565 177.300 0.084 0.000 1.172 167 P CA 2.343 65.493 63.100 0.085 0.000 0.760 167 P CB 0.681 32.420 31.700 0.066 0.000 0.773 168 G N 2.584 111.436 108.800 0.086 0.000 2.176 168 G HA2 -0.368 3.595 3.960 0.006 0.000 0.253 168 G HA3 -0.368 3.595 3.960 0.006 0.000 0.253 168 G C 1.169 176.132 174.900 0.105 0.000 0.979 168 G CA 0.157 45.305 45.100 0.081 0.000 0.641 168 G HN 0.679 nan 8.290 nan 0.000 0.530 169 C N -0.997 118.385 119.300 0.138 0.000 2.409 169 C HA 0.288 4.752 4.460 0.006 0.000 0.284 169 C C 2.315 177.459 174.990 0.258 0.000 1.354 169 C CA 1.168 60.298 59.018 0.186 0.000 1.787 169 C CB -1.021 26.843 27.740 0.206 0.000 1.900 169 C HN 0.297 nan 8.230 nan 0.000 0.520 170 L N 1.235 122.589 121.223 0.217 0.000 2.558 170 L HA 0.150 4.494 4.340 0.006 0.000 0.225 170 L C 1.822 178.808 176.870 0.194 0.000 1.128 170 L CA 1.244 56.246 54.840 0.269 0.000 0.868 170 L CB -0.925 41.241 42.059 0.180 0.000 1.006 170 L HN 0.237 nan 8.230 nan 0.000 0.454 171 D N 0.170 120.633 120.400 0.106 0.000 2.218 171 D HA -0.101 4.543 4.640 0.006 0.000 0.204 171 D C 2.010 178.283 176.300 -0.045 0.000 0.976 171 D CA 1.284 55.304 54.000 0.034 0.000 0.853 171 D CB 0.176 40.988 40.800 0.019 0.000 0.939 171 D HN 0.291 nan 8.370 nan 0.000 0.481 172 A N -0.690 122.045 122.820 -0.142 0.000 2.251 172 A HA 0.131 4.455 4.320 0.006 0.000 0.209 172 A C -0.030 177.102 177.584 -0.754 0.000 1.187 172 A CA -0.043 51.726 52.037 -0.446 0.000 0.823 172 A CB -0.228 18.408 19.000 -0.606 0.000 0.846 172 A HN 0.062 nan 8.150 nan 0.000 0.486 173 F N -0.285 119.671 119.950 0.010 0.000 2.809 173 F HA 0.318 4.844 4.527 -0.001 0.000 0.369 173 F C -1.831 173.975 175.800 0.009 0.000 1.225 173 F CA -2.193 55.811 58.000 0.007 0.000 1.201 173 F CB 1.517 40.524 39.000 0.011 0.000 1.527 173 F HN -0.024 nan 8.300 nan 0.000 0.565 174 P HA -0.205 nan 4.420 nan 0.000 0.216 174 P C 1.797 179.146 177.300 0.082 0.000 1.153 174 P CA 1.230 64.372 63.100 0.071 0.000 0.858 174 P CB 0.674 32.391 31.700 0.028 0.000 0.789 175 L N -0.951 120.322 121.223 0.083 0.000 2.046 175 L HA -0.103 4.240 4.340 0.006 0.000 0.208 175 L C 2.805 179.719 176.870 0.073 0.000 1.077 175 L CA 1.524 56.396 54.840 0.054 0.000 0.747 175 L CB -1.890 40.181 42.059 0.020 0.000 0.896 175 L HN -0.082 nan 8.230 nan 0.000 0.432 176 L N -1.610 119.667 121.223 0.090 0.000 2.046 176 L HA -0.204 4.139 4.340 0.006 0.000 0.208 176 L C 2.492 179.459 176.870 0.161 0.000 1.077 176 L CA 1.025 55.920 54.840 0.091 0.000 0.747 176 L CB -0.492 41.598 42.059 0.050 0.000 0.896 176 L HN 0.218 nan 8.230 nan 0.000 0.432 177 S N 0.003 115.788 115.700 0.141 0.000 2.356 177 S HA -0.176 4.297 4.470 0.006 0.000 0.223 177 S C 2.189 176.844 174.600 0.091 0.000 1.032 177 S CA 1.261 59.528 58.200 0.112 0.000 1.005 177 S CB -0.332 62.924 63.200 0.093 0.000 0.867 177 S HN 0.502 nan 8.310 nan 0.000 0.449 178 A N 0.442 123.313 122.820 0.085 0.000 1.933 178 A HA -0.118 4.206 4.320 0.006 0.000 0.218 178 A C 1.951 179.578 177.584 0.072 0.000 1.175 178 A CA 1.556 53.628 52.037 0.058 0.000 0.628 178 A CB -0.911 18.114 19.000 0.042 0.000 0.814 178 A HN 0.601 nan 8.150 nan 0.000 0.444 179 Y N 0.589 120.865 120.300 -0.040 0.000 2.145 179 Y HA -0.182 4.371 4.550 0.006 0.000 0.286 179 Y C 2.298 178.164 175.900 -0.056 0.000 1.145 179 Y CA 2.003 60.063 58.100 -0.067 0.000 1.148 179 Y CB -0.343 38.079 38.460 -0.063 0.000 0.981 179 Y HN 0.063 nan 8.280 nan 0.000 0.507 180 V N 0.180 120.116 119.914 0.036 0.000 2.295 180 V HA -0.271 3.852 4.120 0.006 0.000 0.246 180 V C 2.615 178.660 176.094 -0.083 0.000 1.049 180 V CA 1.998 64.261 62.300 -0.060 0.000 1.024 180 V CB -1.573 30.272 31.823 0.037 0.000 0.648 180 V HN 0.633 nan 8.190 nan 0.000 0.447 181 G N -0.606 108.173 108.800 -0.035 0.000 2.418 181 G HA2 -0.284 3.680 3.960 0.006 0.000 0.217 181 G HA3 -0.284 3.680 3.960 0.006 0.000 0.217 181 G C 1.728 176.590 174.900 -0.063 0.000 1.158 181 G CA 0.934 46.014 45.100 -0.034 0.000 0.771 181 G HN 0.413 nan 8.290 nan 0.000 0.545 182 R N -0.572 119.874 120.500 -0.090 0.000 2.070 182 R HA -0.006 4.338 4.340 0.006 0.000 0.233 182 R C 2.516 178.731 176.300 -0.141 0.000 1.137 182 R CA 1.168 57.200 56.100 -0.112 0.000 0.945 182 R CB -0.390 29.828 30.300 -0.137 0.000 0.845 182 R HN 0.299 nan 8.270 nan 0.000 0.430 183 L N 0.622 121.703 121.223 -0.237 0.000 2.083 183 L HA -0.090 4.254 4.340 0.006 0.000 0.209 183 L C 2.373 179.172 176.870 -0.119 0.000 1.083 183 L CA 1.609 56.315 54.840 -0.224 0.000 0.752 183 L CB -0.517 41.286 42.059 -0.426 0.000 0.899 183 L HN 0.119 nan 8.230 nan 0.000 0.433 184 S N -0.736 114.899 115.700 -0.108 0.000 2.447 184 S HA -0.077 4.397 4.470 0.006 0.000 0.233 184 S C 1.988 176.570 174.600 -0.030 0.000 1.006 184 S CA 0.878 59.044 58.200 -0.056 0.000 0.957 184 S CB -0.282 62.889 63.200 -0.049 0.000 0.773 184 S HN 0.484 nan 8.310 nan 0.000 0.507 185 A N 1.219 124.018 122.820 -0.034 0.000 2.169 185 A HA 0.148 4.472 4.320 0.006 0.000 0.212 185 A C 0.932 178.515 177.584 -0.001 0.000 1.153 185 A CA -0.063 51.965 52.037 -0.016 0.000 0.756 185 A CB -0.108 18.879 19.000 -0.021 0.000 0.813 185 A HN 0.344 nan 8.150 nan 0.000 0.471 186 R N 0.559 121.061 120.500 0.003 0.000 2.480 186 R HA 0.104 4.448 4.340 0.006 0.000 0.303 186 R C -1.764 174.559 176.300 0.039 0.000 0.985 186 R CA -1.080 55.037 56.100 0.028 0.000 1.051 186 R CB 0.009 30.337 30.300 0.047 0.000 0.935 186 R HN 0.160 nan 8.270 nan 0.000 0.410 187 P HA -0.325 nan 4.420 nan 0.000 0.219 187 P C 0.516 177.850 177.300 0.057 0.000 1.159 187 P CA 1.709 64.834 63.100 0.042 0.000 0.944 187 P CB 0.190 31.913 31.700 0.038 0.000 0.792 188 K N -1.107 119.332 120.400 0.065 0.000 2.097 188 K HA -0.094 4.229 4.320 0.006 0.000 0.206 188 K C 2.212 178.881 176.600 0.115 0.000 1.049 188 K CA 0.991 57.328 56.287 0.083 0.000 0.933 188 K CB -0.734 31.808 32.500 0.070 0.000 0.717 188 K HN 0.152 nan 8.250 nan 0.000 0.442 189 L N 1.380 122.664 121.223 0.102 0.000 2.027 189 L HA -0.205 4.138 4.340 0.006 0.000 0.206 189 L C 2.624 179.563 176.870 0.114 0.000 1.074 189 L CA 1.405 56.321 54.840 0.126 0.000 0.745 189 L CB -0.252 41.868 42.059 0.102 0.000 0.898 189 L HN 0.179 nan 8.230 nan 0.000 0.433 190 K N -0.063 120.375 120.400 0.063 0.000 2.044 190 K HA -0.239 4.084 4.320 0.006 0.000 0.210 190 K C 1.961 178.583 176.600 0.037 0.000 1.049 190 K CA 1.646 57.951 56.287 0.030 0.000 0.927 190 K CB -0.134 32.379 32.500 0.022 0.000 0.713 190 K HN 0.363 nan 8.250 nan 0.000 0.443 191 A N 0.656 123.517 122.820 0.069 0.000 1.902 191 A HA -0.165 4.159 4.320 0.006 0.000 0.217 191 A C 2.006 179.646 177.584 0.092 0.000 1.181 191 A CA 1.425 53.505 52.037 0.072 0.000 0.623 191 A CB -0.807 18.244 19.000 0.084 0.000 0.818 191 A HN 0.549 nan 8.150 nan 0.000 0.443 192 F N 0.656 120.607 119.950 0.002 0.000 2.102 192 F HA -0.109 4.421 4.527 0.005 0.000 0.298 192 F C 1.849 177.618 175.800 -0.052 0.000 1.105 192 F CA 1.702 59.710 58.000 0.013 0.000 1.239 192 F CB -0.358 38.664 39.000 0.037 0.000 0.991 192 F HN 0.126 nan 8.300 nan 0.000 0.474 193 L N -0.080 120.983 121.223 -0.267 0.000 2.191 193 L HA -0.167 4.177 4.340 0.006 0.000 0.212 193 L C 2.526 179.267 176.870 -0.214 0.000 1.103 193 L CA 1.059 55.566 54.840 -0.556 0.000 0.769 193 L CB -0.989 40.837 42.059 -0.388 0.000 0.908 193 L HN 0.296 nan 8.230 nan 0.000 0.438 194 A N -0.662 122.095 122.820 -0.104 0.000 2.132 194 A HA 0.043 4.367 4.320 0.006 0.000 0.213 194 A C 1.386 178.956 177.584 -0.024 0.000 1.154 194 A CA 0.408 52.429 52.037 -0.026 0.000 0.753 194 A CB -0.207 18.787 19.000 -0.010 0.000 0.826 194 A HN 0.410 nan 8.150 nan 0.000 0.469 195 S N -0.184 115.474 115.700 -0.069 0.000 2.585 195 S HA 0.292 4.765 4.470 0.006 0.000 0.273 195 S C -1.751 172.824 174.600 -0.043 0.000 1.339 195 S CA -0.738 57.430 58.200 -0.053 0.000 1.028 195 S CB 0.761 63.925 63.200 -0.059 0.000 0.906 195 S HN 0.057 nan 8.310 nan 0.000 0.528 196 P HA -0.097 nan 4.420 nan 0.000 0.218 196 P C 1.343 178.629 177.300 -0.022 0.000 1.148 196 P CA 1.113 64.202 63.100 -0.018 0.000 0.822 196 P CB 0.027 31.721 31.700 -0.010 0.000 0.784 197 E N -1.839 118.347 120.200 -0.022 0.000 2.160 197 E HA -0.244 4.110 4.350 0.006 0.000 0.195 197 E C 1.615 178.217 176.600 0.004 0.000 0.991 197 E CA 1.060 57.467 56.400 0.011 0.000 0.810 197 E CB -0.250 29.481 29.700 0.051 0.000 0.742 197 E HN 0.287 nan 8.360 nan 0.000 0.466 198 Y N -0.708 119.431 120.300 -0.268 0.000 2.382 198 Y HA 0.017 4.570 4.550 0.005 0.000 0.292 198 Y C 1.989 177.808 175.900 -0.135 0.000 1.151 198 Y CA 0.675 58.604 58.100 -0.286 0.000 1.198 198 Y CB -0.156 37.905 38.460 -0.666 0.000 1.195 198 Y HN -0.161 nan 8.280 nan 0.000 0.530 199 V N 1.743 121.635 119.914 -0.036 0.000 2.324 199 V HA -0.328 3.795 4.120 0.006 0.000 0.250 199 V C 1.192 177.218 176.094 -0.113 0.000 1.060 199 V CA 2.257 64.517 62.300 -0.066 0.000 1.042 199 V CB -0.701 31.136 31.823 0.023 0.000 0.650 199 V HN 0.478 nan 8.190 nan 0.000 0.450 200 N N -0.090 118.561 118.700 -0.081 0.000 2.370 200 N HA 0.140 4.884 4.740 0.006 0.000 0.198 200 N C -0.127 175.341 175.510 -0.069 0.000 1.156 200 N CA 0.147 53.160 53.050 -0.062 0.000 0.839 200 N CB 0.230 38.697 38.487 -0.033 0.000 0.989 200 N HN 0.295 nan 8.380 nan 0.000 0.468 201 L N 2.288 123.443 121.223 -0.114 0.000 2.317 201 L HA 0.456 4.800 4.340 0.006 0.000 0.281 201 L C -2.081 174.719 176.870 -0.118 0.000 1.024 201 L CA -2.231 52.556 54.840 -0.088 0.000 0.810 201 L CB 1.485 43.503 42.059 -0.069 0.000 1.240 201 L HN -0.059 nan 8.230 nan 0.000 0.427 202 P HA 0.197 nan 4.420 nan 0.000 0.274 202 P C 1.014 178.279 177.300 -0.058 0.000 1.231 202 P CA -0.214 62.842 63.100 -0.074 0.000 0.790 202 P CB 1.196 32.860 31.700 -0.060 0.000 0.951 203 I N 0.816 121.355 120.570 -0.053 0.000 2.179 203 I HA -0.215 3.958 4.170 0.006 0.000 0.242 203 I C 0.963 177.117 176.117 0.061 0.000 1.088 203 I CA 1.617 62.918 61.300 0.001 0.000 1.357 203 I CB -0.436 37.580 38.000 0.027 0.000 1.051 203 I HN 0.452 nan 8.210 nan 0.000 0.409 204 N N -0.761 117.945 118.700 0.009 0.000 2.545 204 N HA 0.377 5.121 4.740 0.006 0.000 0.289 204 N C 0.625 176.121 175.510 -0.024 0.000 1.279 204 N CA -0.136 52.920 53.050 0.010 0.000 0.824 204 N CB 1.212 39.585 38.487 -0.191 0.000 1.395 204 N HN -0.033 nan 8.380 nan 0.000 0.526 205 G N -0.570 108.260 108.800 0.050 0.000 2.838 205 G HA2 -0.122 3.842 3.960 0.006 0.000 0.210 205 G HA3 -0.122 3.842 3.960 0.006 0.000 0.210 205 G C 0.566 175.438 174.900 -0.048 0.000 1.153 205 G CA 0.107 45.207 45.100 -0.000 0.000 0.778 205 G HN 0.675 nan 8.290 nan 0.000 0.539 206 N N -0.100 118.514 118.700 -0.144 0.000 2.235 206 N HA 0.196 4.940 4.740 0.006 0.000 0.209 206 N C 1.420 176.801 175.510 -0.215 0.000 1.122 206 N CA 0.272 53.219 53.050 -0.172 0.000 0.845 206 N CB 0.030 38.382 38.487 -0.224 0.000 1.004 206 N HN 0.304 nan 8.380 nan 0.000 0.499 207 G N 0.031 108.708 108.800 -0.204 0.000 2.162 207 G HA2 -0.317 3.647 3.960 0.006 0.000 0.260 207 G HA3 -0.317 3.647 3.960 0.006 0.000 0.260 207 G C -0.246 174.491 174.900 -0.271 0.000 0.976 207 G CA 0.445 45.428 45.100 -0.195 0.000 0.655 207 G HN 0.503 nan 8.290 nan 0.000 0.533 208 K N 0.255 120.425 120.400 -0.383 0.000 2.118 208 K HA 0.684 5.007 4.320 0.006 0.000 0.254 208 K C 0.464 176.824 176.600 -0.400 0.000 0.961 208 K CA -0.277 55.682 56.287 -0.547 0.000 0.876 208 K CB 1.228 33.231 32.500 -0.828 0.000 1.077 208 K HN 0.653 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.606 119.800 -0.324 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 209 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481