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 1md3_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 FIVADQISFA 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 0.000 177.096 177.300 -0.340 0.000 1.155 2 P CA 0.000 62.916 63.100 -0.307 0.000 0.800 2 P CB 0.000 31.401 31.700 -0.499 0.000 0.726 3 Y N 0.999 121.268 120.300 -0.052 0.000 2.409 3 Y HA 0.698 5.251 4.550 0.006 0.000 0.339 3 Y C 0.210 176.002 175.900 -0.180 0.000 1.033 3 Y CA -0.407 57.568 58.100 -0.208 0.000 1.094 3 Y CB 2.173 40.603 38.460 -0.050 0.000 1.210 3 Y HN -0.260 nan 8.280 nan 0.000 0.456 4 T N 2.454 116.853 114.554 -0.258 0.000 2.921 4 T HA 0.521 4.875 4.350 0.005 0.000 0.297 4 T C -1.177 173.429 174.700 -0.156 0.000 1.013 4 T CA -0.650 61.386 62.100 -0.106 0.000 0.990 4 T CB 1.333 70.142 68.868 -0.098 0.000 1.023 4 T HN 0.283 nan 8.240 nan 0.000 0.447 5 V N 3.717 123.703 119.914 0.121 0.000 2.370 5 V HA 0.477 4.600 4.120 0.005 0.000 0.283 5 V C -0.262 175.917 176.094 0.142 0.000 1.023 5 V CA -0.694 61.715 62.300 0.183 0.000 0.857 5 V CB 1.663 33.634 31.823 0.245 0.000 0.985 5 V HN 0.728 nan 8.190 nan 0.000 0.443 6 V N 6.350 126.323 119.914 0.097 0.000 2.334 6 V HA 0.571 4.694 4.120 0.005 0.000 0.281 6 V C -0.792 175.358 176.094 0.095 0.000 1.016 6 V CA -0.471 61.871 62.300 0.072 0.000 0.832 6 V CB 0.931 32.776 31.823 0.037 0.000 0.999 6 V HN 0.777 nan 8.190 nan 0.000 0.439 7 Y N 4.357 124.570 120.300 -0.144 0.000 2.689 7 Y HA 0.647 5.199 4.550 0.004 0.000 0.333 7 Y C -0.752 174.968 175.900 -0.300 0.000 1.208 7 Y CA -1.996 55.940 58.100 -0.273 0.000 1.055 7 Y CB 1.532 39.947 38.460 -0.076 0.000 1.304 7 Y HN 0.466 nan 8.280 nan 0.000 0.455 8 F N 3.977 123.528 119.950 -0.665 0.000 2.440 8 F HA 0.317 4.847 4.527 0.006 0.000 0.323 8 F C -1.632 173.958 175.800 -0.349 0.000 1.192 8 F CA -1.844 55.831 58.000 -0.541 0.000 1.252 8 F CB 0.020 38.591 39.000 -0.714 0.000 1.214 8 F HN 0.193 nan 8.300 nan 0.000 0.578 9 P HA 0.142 nan 4.420 nan 0.000 0.230 9 P C -0.971 176.341 177.300 0.021 0.000 1.791 9 P CA 0.296 63.419 63.100 0.038 0.000 1.020 9 P CB -0.131 31.593 31.700 0.039 0.000 1.977 10 V N -0.798 119.140 119.914 0.040 0.000 3.188 10 V HA 0.468 4.591 4.120 0.005 0.000 0.305 10 V C 1.208 177.447 176.094 0.241 0.000 1.232 10 V CA -1.165 61.180 62.300 0.075 0.000 1.043 10 V CB 2.396 34.237 31.823 0.030 0.000 1.068 10 V HN -0.030 nan 8.190 nan 0.000 0.439 11 R N 1.310 121.911 120.500 0.167 0.000 2.056 11 R HA 0.290 4.633 4.340 0.005 0.000 0.227 11 R C 1.739 178.224 176.300 0.308 0.000 1.149 11 R CA 1.405 57.613 56.100 0.179 0.000 0.937 11 R CB -0.848 29.457 30.300 0.009 0.000 0.835 11 R HN 1.446 nan 8.270 nan 0.000 0.430 12 G N 1.253 110.223 108.800 0.283 0.000 2.660 12 G HA2 -0.413 3.550 3.960 0.005 0.000 0.338 12 G HA3 -0.413 3.550 3.960 0.005 0.000 0.338 12 G C 0.508 175.532 174.900 0.208 0.000 1.336 12 G CA 0.953 46.253 45.100 0.333 0.000 0.990 12 G HN 0.413 nan 8.290 nan 0.000 0.537 13 R N -0.727 119.876 120.500 0.172 0.000 2.328 13 R HA 0.206 4.549 4.340 0.005 0.000 0.200 13 R C 1.711 177.859 176.300 -0.254 0.000 0.983 13 R CA 0.670 56.749 56.100 -0.036 0.000 1.062 13 R CB -0.381 29.911 30.300 -0.014 0.000 0.956 13 R HN 0.383 nan 8.270 nan 0.000 0.479 14 C N -1.127 117.975 119.300 -0.330 0.000 3.228 14 C HA 0.302 4.765 4.460 0.005 0.000 0.290 14 C C 2.379 177.315 174.990 -0.091 0.000 1.301 14 C CA -0.240 58.578 59.018 -0.333 0.000 1.703 14 C CB 0.165 27.613 27.740 -0.486 0.000 2.141 14 C HN 0.543 nan 8.230 nan 0.000 0.656 15 A N 1.300 124.143 122.820 0.039 0.000 1.877 15 A HA 0.007 4.330 4.320 0.005 0.000 0.216 15 A C 2.349 179.997 177.584 0.105 0.000 1.186 15 A CA 2.170 54.313 52.037 0.177 0.000 0.620 15 A CB -0.825 18.313 19.000 0.230 0.000 0.822 15 A HN 0.543 nan 8.150 nan 0.000 0.443 16 A N 0.259 123.093 122.820 0.023 0.000 1.877 16 A HA -0.005 4.318 4.320 0.005 0.000 0.216 16 A C 2.147 179.636 177.584 -0.160 0.000 1.186 16 A CA 1.755 53.789 52.037 -0.006 0.000 0.620 16 A CB -0.847 18.159 19.000 0.011 0.000 0.822 16 A HN 1.089 nan 8.150 nan 0.000 0.443 17 L N -1.919 119.152 121.223 -0.254 0.000 2.201 17 L HA 0.013 4.356 4.340 0.005 0.000 0.212 17 L C 2.148 178.664 176.870 -0.591 0.000 1.105 17 L CA 1.932 56.508 54.840 -0.440 0.000 0.775 17 L CB -0.607 41.151 42.059 -0.503 0.000 0.913 17 L HN 0.177 nan 8.230 nan 0.000 0.440 18 R N -0.315 119.896 120.500 -0.481 0.000 2.073 18 R HA 0.052 4.395 4.340 0.005 0.000 0.229 18 R C 2.312 178.113 176.300 -0.833 0.000 1.120 18 R CA 1.833 57.537 56.100 -0.661 0.000 0.967 18 R CB -0.443 29.818 30.300 -0.065 0.000 0.862 18 R HN 0.399 nan 8.270 nan 0.000 0.436 19 M N 0.527 119.825 119.600 -0.504 0.000 2.108 19 M HA -0.192 4.291 4.480 0.005 0.000 0.261 19 M C 2.390 178.281 176.300 -0.683 0.000 1.066 19 M CA 1.536 56.560 55.300 -0.460 0.000 1.107 19 M CB -0.360 32.223 32.600 -0.028 0.000 1.356 19 M HN 0.243 nan 8.290 nan 0.000 0.406 20 L N 0.669 121.326 121.223 -0.944 0.000 1.989 20 L HA -0.246 4.097 4.340 0.005 0.000 0.211 20 L C 2.261 178.648 176.870 -0.804 0.000 1.071 20 L CA 1.503 55.516 54.840 -1.379 0.000 0.749 20 L CB -0.240 41.191 42.059 -1.047 0.000 0.890 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 L N -0.279 120.498 121.223 -0.744 0.000 2.046 21 L HA -0.211 4.132 4.340 0.005 0.000 0.208 21 L C 2.844 179.542 176.870 -0.288 0.000 1.077 21 L CA 1.244 55.739 54.840 -0.576 0.000 0.747 21 L CB -0.841 40.619 42.059 -0.999 0.000 0.896 21 L HN 0.390 nan 8.230 nan 0.000 0.432 22 A N -0.229 122.367 122.820 -0.373 0.000 1.873 22 A HA -0.279 4.044 4.320 0.005 0.000 0.215 22 A C 1.983 179.512 177.584 -0.091 0.000 1.186 22 A CA 2.084 54.043 52.037 -0.130 0.000 0.616 22 A CB -0.668 18.048 19.000 -0.474 0.000 0.823 22 A HN 0.408 nan 8.150 nan 0.000 0.442 23 D N -0.946 119.351 120.400 -0.172 0.000 2.178 23 D HA -0.109 4.534 4.640 0.005 0.000 0.201 23 D C 1.718 178.005 176.300 -0.021 0.000 0.980 23 D CA 0.979 54.955 54.000 -0.039 0.000 0.842 23 D CB 0.008 40.849 40.800 0.069 0.000 0.948 23 D HN 0.317 nan 8.370 nan 0.000 0.472 24 Q N -0.608 119.139 119.800 -0.087 0.000 2.365 24 Q HA 0.204 4.547 4.340 0.005 0.000 0.203 24 Q C 1.177 177.182 176.000 0.008 0.000 0.929 24 Q CA 0.606 56.386 55.803 -0.039 0.000 0.948 24 Q CB 0.511 29.198 28.738 -0.086 0.000 1.043 24 Q HN 0.360 nan 8.270 nan 0.000 0.505 25 G N 1.650 110.467 108.800 0.028 0.000 2.249 25 G HA2 -0.243 3.720 3.960 0.005 0.000 0.273 25 G HA3 -0.243 3.720 3.960 0.005 0.000 0.273 25 G C 0.065 175.029 174.900 0.105 0.000 1.036 25 G CA 0.196 45.336 45.100 0.067 0.000 0.824 25 G HN 0.191 nan 8.290 nan 0.000 0.504 26 Q N 0.010 119.899 119.800 0.149 0.000 2.221 26 Q HA 0.632 4.976 4.340 0.005 0.000 0.242 26 Q C 0.603 176.827 176.000 0.372 0.000 0.940 26 Q CA 0.264 56.214 55.803 0.245 0.000 0.896 26 Q CB 1.739 30.646 28.738 0.281 0.000 1.226 26 Q HN 0.785 nan 8.270 nan 0.000 0.463 27 S N 0.146 116.054 115.700 0.346 0.000 2.537 27 S HA 0.826 5.299 4.470 0.005 0.000 0.301 27 S C -0.964 173.932 174.600 0.493 0.000 1.092 27 S CA -0.723 57.659 58.200 0.304 0.000 1.048 27 S CB 1.174 64.428 63.200 0.090 0.000 1.053 27 S HN 0.667 nan 8.310 nan 0.000 0.501 28 W N 0.766 122.126 121.300 0.101 0.000 3.025 28 W HA 0.722 5.385 4.660 0.005 0.000 0.343 28 W C -1.528 175.028 176.519 0.061 0.000 1.246 28 W CA -1.035 56.377 57.345 0.112 0.000 1.178 28 W CB 0.965 30.519 29.460 0.157 0.000 1.463 28 W HN 0.798 nan 8.180 nan 0.000 0.578 29 K N 1.296 121.811 120.400 0.192 0.000 2.164 29 K HA 0.309 4.632 4.320 0.005 0.000 0.258 29 K C -0.746 175.963 176.600 0.182 0.000 0.951 29 K CA -0.440 55.877 56.287 0.051 0.000 0.844 29 K CB 1.430 33.954 32.500 0.040 0.000 1.099 29 K HN 0.474 nan 8.250 nan 0.000 0.435 30 E N 2.908 123.166 120.200 0.096 0.000 2.113 30 E HA 0.109 4.462 4.350 0.005 0.000 0.273 30 E C -1.239 175.428 176.600 0.112 0.000 0.924 30 E CA -0.481 56.029 56.400 0.183 0.000 0.764 30 E CB 1.835 31.638 29.700 0.172 0.000 1.104 30 E HN 0.498 nan 8.360 nan 0.000 0.406 31 E N 2.283 122.550 120.200 0.112 0.000 2.073 31 E HA 0.232 4.585 4.350 0.005 0.000 0.269 31 E C -1.078 175.565 176.600 0.072 0.000 0.917 31 E CA -0.537 55.906 56.400 0.071 0.000 0.757 31 E CB 0.933 30.665 29.700 0.053 0.000 1.111 31 E HN 0.107 nan 8.360 nan 0.000 0.410 32 V N 4.899 124.851 119.914 0.063 0.000 2.498 32 V HA 0.271 4.394 4.120 0.005 0.000 0.279 32 V C -0.197 175.919 176.094 0.036 0.000 1.048 32 V CA -0.696 61.636 62.300 0.053 0.000 0.967 32 V CB 1.484 33.343 31.823 0.060 0.000 0.988 32 V HN 0.453 nan 8.190 nan 0.000 0.473 33 V N 4.620 124.532 119.914 -0.005 0.000 2.357 33 V HA 0.363 4.487 4.120 0.005 0.000 0.284 33 V C 0.512 176.688 176.094 0.136 0.000 1.018 33 V CA -0.538 61.778 62.300 0.026 0.000 0.841 33 V CB 1.829 33.581 31.823 -0.119 0.000 0.991 33 V HN 1.047 nan 8.190 nan 0.000 0.437 34 T N 1.623 116.276 114.554 0.165 0.000 2.899 34 T HA 0.260 4.613 4.350 0.005 0.000 0.295 34 T C 1.244 176.100 174.700 0.259 0.000 1.033 34 T CA -0.111 62.095 62.100 0.176 0.000 1.084 34 T CB 1.767 70.704 68.868 0.115 0.000 0.979 34 T HN 0.270 nan 8.240 nan 0.000 0.532 35 V N 1.604 121.626 119.914 0.179 0.000 2.392 35 V HA -0.166 3.957 4.120 0.005 0.000 0.249 35 V C 2.369 178.590 176.094 0.212 0.000 1.059 35 V CA 2.278 64.676 62.300 0.163 0.000 1.051 35 V CB -0.927 30.904 31.823 0.013 0.000 0.658 35 V HN 0.982 nan 8.190 nan 0.000 0.455 36 E N -0.239 120.049 120.200 0.146 0.000 2.077 36 E HA -0.164 4.189 4.350 0.005 0.000 0.193 36 E C 2.240 178.926 176.600 0.144 0.000 0.989 36 E CA 1.962 58.432 56.400 0.118 0.000 0.800 36 E CB -0.648 29.098 29.700 0.078 0.000 0.746 36 E HN 0.610 nan 8.360 nan 0.000 0.452 37 T N 0.343 115.003 114.554 0.177 0.000 2.746 37 T HA -0.176 4.177 4.350 0.005 0.000 0.267 37 T C 1.276 176.125 174.700 0.249 0.000 1.039 37 T CA 0.996 63.203 62.100 0.178 0.000 1.142 37 T CB -0.380 68.595 68.868 0.179 0.000 0.866 37 T HN 0.388 nan 8.240 nan 0.000 0.444 38 W N 1.907 123.285 121.300 0.129 0.000 2.355 38 W HA -0.164 4.499 4.660 0.005 0.000 0.309 38 W C 2.008 178.586 176.519 0.097 0.000 1.206 38 W CA 1.114 58.557 57.345 0.164 0.000 1.284 38 W CB -0.178 29.473 29.460 0.318 0.000 1.145 38 W HN 0.354 nan 8.180 nan 0.000 0.502 39 Q N -0.090 119.814 119.800 0.174 0.000 2.364 39 Q HA -0.229 4.114 4.340 0.005 0.000 0.209 39 Q C 2.023 177.997 176.000 -0.044 0.000 0.977 39 Q CA 1.128 56.946 55.803 0.024 0.000 0.885 39 Q CB -0.361 28.420 28.738 0.070 0.000 0.941 39 Q HN 0.305 nan 8.270 nan 0.000 0.464 40 E N -0.131 120.055 120.200 -0.024 0.000 2.204 40 E HA -0.172 4.182 4.350 0.005 0.000 0.194 40 E C 1.352 177.892 176.600 -0.100 0.000 0.989 40 E CA 1.314 57.690 56.400 -0.039 0.000 0.824 40 E CB 0.091 29.788 29.700 -0.005 0.000 0.756 40 E HN 0.459 nan 8.360 nan 0.000 0.477 41 G N 0.065 108.747 108.800 -0.196 0.000 2.317 41 G HA2 -0.401 3.562 3.960 0.005 0.000 0.227 41 G HA3 -0.401 3.562 3.960 0.005 0.000 0.227 41 G C 1.352 176.113 174.900 -0.232 0.000 1.042 41 G CA 1.255 46.201 45.100 -0.257 0.000 0.623 41 G HN 0.500 nan 8.290 nan 0.000 0.509 42 S N 0.726 116.342 115.700 -0.141 0.000 2.356 42 S HA 0.106 4.579 4.470 0.005 0.000 0.223 42 S C 2.280 176.822 174.600 -0.096 0.000 1.032 42 S CA 1.518 59.659 58.200 -0.099 0.000 1.005 42 S CB -0.356 62.815 63.200 -0.049 0.000 0.867 42 S HN 0.724 nan 8.310 nan 0.000 0.449 43 L N 1.537 122.712 121.223 -0.080 0.000 1.989 43 L HA -0.148 4.195 4.340 0.005 0.000 0.211 43 L C 2.892 179.718 176.870 -0.072 0.000 1.071 43 L CA 2.168 57.010 54.840 0.002 0.000 0.749 43 L CB -0.602 41.540 42.059 0.138 0.000 0.890 43 L HN 0.449 nan 8.230 nan 0.000 0.431 44 K N -0.124 120.018 120.400 -0.431 0.000 2.020 44 K HA -0.250 4.073 4.320 0.005 0.000 0.212 44 K C 1.905 178.367 176.600 -0.229 0.000 1.050 44 K CA 1.835 57.751 56.287 -0.618 0.000 0.929 44 K CB -0.175 31.584 32.500 -1.235 0.000 0.714 44 K HN 0.431 nan 8.250 nan 0.000 0.443 45 A N 0.773 123.466 122.820 -0.211 0.000 2.019 45 A HA -0.138 4.185 4.320 0.005 0.000 0.219 45 A C 2.001 179.532 177.584 -0.090 0.000 1.164 45 A CA 2.143 54.104 52.037 -0.128 0.000 0.644 45 A CB -0.525 18.408 19.000 -0.111 0.000 0.805 45 A HN 0.586 nan 8.150 nan 0.000 0.449 46 S N -1.915 113.747 115.700 -0.063 0.000 2.558 46 S HA 0.062 4.535 4.470 0.005 0.000 0.217 46 S C 0.575 175.156 174.600 -0.032 0.000 0.975 46 S CA 0.097 58.281 58.200 -0.027 0.000 0.912 46 S CB -1.030 62.181 63.200 0.018 0.000 0.776 46 S HN 0.424 nan 8.310 nan 0.000 0.526 47 C N 2.413 121.676 119.300 -0.061 0.000 2.527 47 C HA 0.394 4.858 4.460 0.005 0.000 0.396 47 C C 1.861 176.530 174.990 -0.536 0.000 1.289 47 C CA -0.756 58.106 59.018 -0.261 0.000 2.047 47 C CB 0.219 27.977 27.740 0.031 0.000 2.568 47 C HN 0.641 nan 8.230 nan 0.000 0.573 48 L N 3.361 123.909 121.223 -1.125 0.000 2.021 48 L HA -0.178 4.165 4.340 0.005 0.000 0.215 48 L C 1.211 177.674 176.870 -0.679 0.000 1.074 48 L CA 2.345 56.663 54.840 -0.871 0.000 0.760 48 L CB -0.544 40.878 42.059 -1.060 0.000 0.889 48 L HN 0.797 nan 8.230 nan 0.000 0.433 49 Y N -0.364 119.762 120.300 -0.289 0.000 2.681 49 Y HA 0.487 5.041 4.550 0.006 0.000 0.267 49 Y C 1.562 177.446 175.900 -0.026 0.000 1.166 49 Y CA -0.297 57.742 58.100 -0.100 0.000 1.209 49 Y CB -0.167 38.269 38.460 -0.040 0.000 1.161 49 Y HN 0.238 nan 8.280 nan 0.000 0.534 50 G N 0.604 109.436 108.800 0.053 0.000 2.225 50 G HA2 -0.265 3.698 3.960 0.005 0.000 0.267 50 G HA3 -0.265 3.698 3.960 0.005 0.000 0.267 50 G C 0.005 175.135 174.900 0.384 0.000 1.024 50 G CA 0.396 45.581 45.100 0.142 0.000 0.784 50 G HN 0.435 nan 8.290 nan 0.000 0.507 51 Q N -1.672 118.354 119.800 0.376 0.000 2.553 51 Q HA 0.778 5.121 4.340 0.005 0.000 0.293 51 Q C -0.291 175.914 176.000 0.341 0.000 1.038 51 Q CA -1.011 55.043 55.803 0.418 0.000 0.777 51 Q CB 1.875 30.787 28.738 0.289 0.000 1.487 51 Q HN 0.225 nan 8.270 nan 0.000 0.426 52 L N 1.351 122.674 121.223 0.167 0.000 2.303 52 L HA 0.631 4.974 4.340 0.005 0.000 0.266 52 L C -2.167 174.839 176.870 0.228 0.000 1.011 52 L CA -2.097 52.817 54.840 0.125 0.000 0.818 52 L CB 1.544 43.443 42.059 -0.268 0.000 1.326 52 L HN 0.458 nan 8.230 nan 0.000 0.435 53 P HA 0.106 nan 4.420 nan 0.000 0.272 53 P C -1.461 175.900 177.300 0.101 0.000 1.223 53 P CA -0.324 62.804 63.100 0.047 0.000 0.784 53 P CB 1.261 32.830 31.700 -0.219 0.000 0.923 54 K N 1.755 122.186 120.400 0.051 0.000 2.259 54 K HA 0.518 4.841 4.320 0.005 0.000 0.252 54 K C -1.827 174.753 176.600 -0.033 0.000 0.936 54 K CA -0.711 55.505 56.287 -0.119 0.000 0.810 54 K CB 1.082 33.556 32.500 -0.042 0.000 1.143 54 K HN 0.359 nan 8.250 nan 0.000 0.427 55 F N 2.302 122.074 119.950 -0.297 0.000 2.565 55 F HA 0.359 4.890 4.527 0.006 0.000 0.313 55 F C -1.278 174.420 175.800 -0.171 0.000 1.091 55 F CA -0.391 57.493 58.000 -0.193 0.000 0.915 55 F CB 2.263 41.142 39.000 -0.201 0.000 1.208 55 F HN 0.507 nan 8.300 nan 0.000 0.453 56 Q N 3.666 123.082 119.800 -0.640 0.000 2.340 56 Q HA 0.301 4.644 4.340 0.005 0.000 0.268 56 Q C -1.811 173.899 176.000 -0.483 0.000 1.031 56 Q CA -0.869 54.692 55.803 -0.402 0.000 0.804 56 Q CB 2.242 30.829 28.738 -0.252 0.000 1.286 56 Q HN 0.478 nan 8.270 nan 0.000 0.448 57 D N 2.306 122.607 120.400 -0.165 0.000 2.408 57 D HA 0.395 5.038 4.640 0.005 0.000 0.261 57 D C 0.560 176.850 176.300 -0.018 0.000 1.190 57 D CA 0.561 54.593 54.000 0.052 0.000 0.910 57 D CB 0.519 41.538 40.800 0.366 0.000 1.097 57 D HN 0.716 nan 8.370 nan 0.000 0.522 58 G N 4.598 113.348 108.800 -0.083 0.000 2.556 58 G HA2 -0.322 3.642 3.960 0.005 0.000 0.283 58 G HA3 -0.322 3.642 3.960 0.005 0.000 0.283 58 G C 0.593 175.457 174.900 -0.060 0.000 1.177 58 G CA 0.493 45.552 45.100 -0.069 0.000 0.978 58 G HN 0.587 nan 8.290 nan 0.000 0.554 59 D N 0.329 120.705 120.400 -0.040 0.000 2.325 59 D HA 0.321 4.964 4.640 0.005 0.000 0.225 59 D C 0.964 177.241 176.300 -0.038 0.000 1.096 59 D CA 0.086 54.064 54.000 -0.037 0.000 0.844 59 D CB 0.131 40.916 40.800 -0.025 0.000 0.925 59 D HN 0.574 nan 8.370 nan 0.000 0.513 60 L N 1.155 122.352 121.223 -0.042 0.000 2.278 60 L HA 0.392 4.735 4.340 0.005 0.000 0.287 60 L C -0.695 176.126 176.870 -0.082 0.000 1.072 60 L CA 0.124 54.931 54.840 -0.054 0.000 0.819 60 L CB 1.330 43.352 42.059 -0.062 0.000 1.176 60 L HN -0.199 nan 8.230 nan 0.000 0.435 61 T N 6.407 120.911 114.554 -0.084 0.000 2.758 61 T HA 0.618 4.971 4.350 0.005 0.000 0.285 61 T C -0.648 173.950 174.700 -0.170 0.000 0.981 61 T CA -0.336 61.681 62.100 -0.139 0.000 0.965 61 T CB 0.884 69.685 68.868 -0.112 0.000 0.927 61 T HN 0.257 nan 8.240 nan 0.000 0.448 62 L N 3.384 124.470 121.223 -0.229 0.000 2.341 62 L HA 0.651 4.994 4.340 0.005 0.000 0.267 62 L C -0.878 175.749 176.870 -0.405 0.000 1.009 62 L CA -1.077 53.650 54.840 -0.188 0.000 0.819 62 L CB 1.344 43.354 42.059 -0.082 0.000 1.323 62 L HN 0.617 nan 8.230 nan 0.000 0.425 63 Y N 0.574 120.919 120.300 0.075 0.000 2.602 63 Y HA 0.667 5.220 4.550 0.005 0.000 0.342 63 Y C -0.480 175.482 175.900 0.102 0.000 1.029 63 Y CA -0.822 57.345 58.100 0.112 0.000 1.080 63 Y CB 1.456 40.020 38.460 0.173 0.000 1.284 63 Y HN 0.459 nan 8.280 nan 0.000 0.485 64 Q N 0.156 120.103 119.800 0.245 0.000 2.207 64 Q HA -0.127 4.216 4.340 0.005 0.000 0.273 64 Q C 0.852 176.843 176.000 -0.016 0.000 0.995 64 Q CA 0.548 56.415 55.803 0.107 0.000 0.561 64 Q CB -0.979 27.823 28.738 0.107 0.000 0.672 64 Q HN 1.001 nan 8.270 nan 0.000 0.320 65 S N 1.191 116.861 115.700 -0.050 0.000 2.374 65 S HA -0.211 4.262 4.470 0.005 0.000 0.227 65 S C 1.146 175.651 174.600 -0.157 0.000 1.037 65 S CA 1.621 59.741 58.200 -0.134 0.000 1.024 65 S CB 0.024 63.154 63.200 -0.117 0.000 0.861 65 S HN 0.635 nan 8.310 nan 0.000 0.456 66 N N 0.996 119.636 118.700 -0.100 0.000 2.396 66 N HA 0.009 4.752 4.740 0.005 0.000 0.180 66 N C 1.628 177.031 175.510 -0.180 0.000 1.028 66 N CA 1.409 54.388 53.050 -0.119 0.000 0.893 66 N CB -0.738 37.725 38.487 -0.040 0.000 0.967 66 N HN 0.502 nan 8.380 nan 0.000 0.440 67 T N 1.743 116.222 114.554 -0.125 0.000 2.777 67 T HA 0.079 4.432 4.350 0.005 0.000 0.266 67 T C 2.115 176.699 174.700 -0.192 0.000 1.040 67 T CA 0.496 62.529 62.100 -0.111 0.000 1.141 67 T CB 0.009 68.862 68.868 -0.027 0.000 0.868 67 T HN 0.147 nan 8.240 nan 0.000 0.444 68 I N 0.735 121.144 120.570 -0.269 0.000 2.226 68 I HA -0.137 4.036 4.170 0.005 0.000 0.245 68 I C 2.239 178.059 176.117 -0.495 0.000 1.100 68 I CA 1.148 62.175 61.300 -0.456 0.000 1.374 68 I CB -0.387 37.217 38.000 -0.661 0.000 1.057 68 I HN 0.198 nan 8.210 nan 0.000 0.413 69 L N 0.142 121.084 121.223 -0.469 0.000 2.017 69 L HA -0.194 4.149 4.340 0.005 0.000 0.208 69 L C 2.801 179.145 176.870 -0.878 0.000 1.073 69 L CA 1.467 55.982 54.840 -0.542 0.000 0.745 69 L CB -0.493 41.337 42.059 -0.381 0.000 0.894 69 L HN 0.163 nan 8.230 nan 0.000 0.432 70 R N -1.334 118.610 120.500 -0.927 0.000 2.092 70 R HA -0.192 4.151 4.340 0.005 0.000 0.231 70 R C 2.291 178.390 176.300 -0.336 0.000 1.119 70 R CA 1.329 56.865 56.100 -0.939 0.000 0.970 70 R CB -0.423 29.600 30.300 -0.462 0.000 0.864 70 R HN 0.383 nan 8.270 nan 0.000 0.440 71 H N 0.609 119.499 119.070 -0.300 0.000 2.293 71 H HA -0.085 4.474 4.556 0.005 0.000 0.300 71 H C 1.693 176.933 175.328 -0.147 0.000 1.082 71 H CA 1.435 57.390 56.048 -0.156 0.000 1.308 71 H CB -0.050 29.627 29.762 -0.142 0.000 1.375 71 H HN -0.025 nan 8.280 nan 0.000 0.495 72 L N 0.365 121.359 121.223 -0.382 0.000 2.083 72 L HA -0.005 4.338 4.340 0.005 0.000 0.209 72 L C 2.753 179.476 176.870 -0.244 0.000 1.083 72 L CA 1.817 56.430 54.840 -0.379 0.000 0.752 72 L CB -1.486 40.314 42.059 -0.432 0.000 0.899 72 L HN 0.588 nan 8.230 nan 0.000 0.433 73 G N -1.208 107.453 108.800 -0.232 0.000 2.418 73 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 73 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 73 G C 1.937 176.931 174.900 0.157 0.000 1.158 73 G CA 0.518 45.617 45.100 -0.002 0.000 0.771 73 G HN 0.285 nan 8.290 nan 0.000 0.545 74 R N -0.145 120.438 120.500 0.139 0.000 2.062 74 R HA -0.040 4.303 4.340 0.005 0.000 0.229 74 R C 3.099 179.391 176.300 -0.014 0.000 1.128 74 R CA 1.754 57.922 56.100 0.115 0.000 0.960 74 R CB -0.552 29.783 30.300 0.058 0.000 0.855 74 R HN 0.520 nan 8.270 nan 0.000 0.432 75 T N -1.256 113.216 114.554 -0.136 0.000 2.951 75 T HA -0.031 4.322 4.350 0.005 0.000 0.268 75 T C 1.430 176.103 174.700 -0.045 0.000 1.073 75 T CA 0.744 62.777 62.100 -0.111 0.000 1.134 75 T CB 0.092 68.843 68.868 -0.195 0.000 0.884 75 T HN -0.022 nan 8.240 nan 0.000 0.479 76 L N 1.064 122.260 121.223 -0.044 0.000 2.667 76 L HA 0.509 4.852 4.340 0.005 0.000 0.232 76 L C 1.722 178.598 176.870 0.009 0.000 1.138 76 L CA 0.286 55.118 54.840 -0.014 0.000 0.921 76 L CB -0.553 41.484 42.059 -0.038 0.000 1.180 76 L HN 0.607 nan 8.230 nan 0.000 0.487 77 G N 0.723 109.541 108.800 0.030 0.000 2.246 77 G HA2 -0.265 3.698 3.960 0.005 0.000 0.273 77 G HA3 -0.265 3.698 3.960 0.005 0.000 0.273 77 G C 0.318 175.253 174.900 0.058 0.000 1.055 77 G CA 0.339 45.468 45.100 0.048 0.000 0.851 77 G HN 0.331 nan 8.290 nan 0.000 0.500 78 L N -0.837 120.446 121.223 0.100 0.000 3.030 78 L HA 0.437 4.780 4.340 0.005 0.000 0.252 78 L C 0.220 177.197 176.870 0.178 0.000 1.316 78 L CA -0.659 54.233 54.840 0.088 0.000 0.975 78 L CB 0.331 42.450 42.059 0.100 0.000 1.357 78 L HN 0.181 nan 8.230 nan 0.000 0.534 79 Y N 0.953 121.294 120.300 0.069 0.000 2.734 79 Y HA 0.502 5.055 4.550 0.006 0.000 0.251 79 Y C 0.809 176.727 175.900 0.029 0.000 1.049 79 Y CA -0.463 57.701 58.100 0.107 0.000 1.103 79 Y CB 0.754 39.313 38.460 0.165 0.000 1.201 79 Y HN 0.372 nan 8.280 nan 0.000 0.618 80 G N 1.653 110.551 108.800 0.164 0.000 2.795 80 G HA2 -0.289 3.674 3.960 0.005 0.000 0.664 80 G HA3 -0.289 3.674 3.960 0.005 0.000 0.664 80 G C 0.328 175.265 174.900 0.062 0.000 1.381 80 G CA -0.037 45.117 45.100 0.091 0.000 0.853 80 G HN 0.380 nan 8.290 nan 0.000 0.545 81 K N -0.383 120.037 120.400 0.034 0.000 2.354 81 K HA 0.442 4.765 4.320 0.005 0.000 0.194 81 K C 0.566 177.171 176.600 0.010 0.000 1.038 81 K CA 1.298 57.596 56.287 0.019 0.000 1.052 81 K CB 0.472 32.980 32.500 0.014 0.000 0.861 81 K HN 1.002 nan 8.250 nan 0.000 0.535 82 D N -1.247 119.159 120.400 0.010 0.000 2.677 82 D HA 0.094 4.737 4.640 0.005 0.000 0.298 82 D C 0.405 176.700 176.300 -0.007 0.000 1.250 82 D CA -0.824 53.175 54.000 -0.003 0.000 0.888 82 D CB 0.440 41.240 40.800 0.000 0.000 1.397 82 D HN -0.100 nan 8.370 nan 0.000 0.461 83 Q N -0.724 119.065 119.800 -0.017 0.000 2.135 83 Q HA -0.244 4.099 4.340 0.005 0.000 0.204 83 Q C 1.782 177.783 176.000 0.000 0.000 0.981 83 Q CA 1.803 57.594 55.803 -0.021 0.000 0.856 83 Q CB -0.032 28.693 28.738 -0.023 0.000 0.902 83 Q HN 0.623 nan 8.270 nan 0.000 0.425 84 Q N 0.979 120.783 119.800 0.006 0.000 2.050 84 Q HA -0.213 4.130 4.340 0.005 0.000 0.202 84 Q C 1.668 177.683 176.000 0.025 0.000 0.980 84 Q CA 1.444 57.255 55.803 0.013 0.000 0.840 84 Q CB 0.130 28.873 28.738 0.009 0.000 0.898 84 Q HN 0.388 nan 8.270 nan 0.000 0.424 85 E N -0.114 120.103 120.200 0.028 0.000 2.110 85 E HA -0.184 4.169 4.350 0.005 0.000 0.193 85 E C 1.914 178.561 176.600 0.077 0.000 0.988 85 E CA 0.764 57.188 56.400 0.040 0.000 0.804 85 E CB -0.126 29.596 29.700 0.037 0.000 0.745 85 E HN 0.488 nan 8.360 nan 0.000 0.458 86 A N 1.548 124.425 122.820 0.096 0.000 1.908 86 A HA -0.154 4.169 4.320 0.005 0.000 0.218 86 A C 2.393 180.101 177.584 0.207 0.000 1.181 86 A CA 1.725 53.880 52.037 0.196 0.000 0.627 86 A CB -0.589 18.404 19.000 -0.012 0.000 0.818 86 A HN 0.300 nan 8.150 nan 0.000 0.445 87 A N -0.299 122.583 122.820 0.104 0.000 1.930 87 A HA -0.002 4.321 4.320 0.005 0.000 0.217 87 A C 2.135 179.762 177.584 0.073 0.000 1.175 87 A CA 1.423 53.514 52.037 0.091 0.000 0.627 87 A CB -0.551 18.479 19.000 0.049 0.000 0.815 87 A HN 0.480 nan 8.150 nan 0.000 0.443 88 L N -0.635 120.617 121.223 0.047 0.000 2.141 88 L HA -0.126 4.217 4.340 0.005 0.000 0.209 88 L C 2.455 179.321 176.870 -0.006 0.000 1.094 88 L CA 0.763 55.612 54.840 0.016 0.000 0.763 88 L CB -0.571 41.490 42.059 0.004 0.000 0.908 88 L HN 0.228 nan 8.230 nan 0.000 0.437 89 V N -0.209 119.700 119.914 -0.010 0.000 2.343 89 V HA -0.276 3.847 4.120 0.005 0.000 0.247 89 V C 2.123 178.132 176.094 -0.142 0.000 1.051 89 V CA 1.831 64.038 62.300 -0.154 0.000 1.036 89 V CB -0.446 31.245 31.823 -0.220 0.000 0.654 89 V HN 0.419 nan 8.190 nan 0.000 0.451 90 D N -0.659 119.779 120.400 0.063 0.000 2.144 90 D HA -0.192 4.451 4.640 0.005 0.000 0.199 90 D C 2.049 178.394 176.300 0.076 0.000 0.984 90 D CA 1.428 55.512 54.000 0.140 0.000 0.834 90 D CB -0.207 40.721 40.800 0.214 0.000 0.955 90 D HN 0.379 nan 8.370 nan 0.000 0.465 91 M N 0.243 119.871 119.600 0.047 0.000 2.159 91 M HA -0.161 4.322 4.480 0.005 0.000 0.263 91 M C 1.920 178.241 176.300 0.035 0.000 1.063 91 M CA 1.094 56.413 55.300 0.032 0.000 1.110 91 M CB 0.150 32.756 32.600 0.010 0.000 1.374 91 M HN -0.152 nan 8.290 nan 0.000 0.411 92 V N 0.747 120.674 119.914 0.022 0.000 2.270 92 V HA -0.277 3.846 4.120 0.005 0.000 0.245 92 V C 1.992 178.143 176.094 0.095 0.000 1.043 92 V CA 2.258 64.604 62.300 0.076 0.000 1.014 92 V CB -1.050 30.776 31.823 0.006 0.000 0.645 92 V HN 0.563 nan 8.190 nan 0.000 0.447 93 N N 0.298 119.003 118.700 0.008 0.000 2.166 93 N HA -0.184 4.559 4.740 0.005 0.000 0.186 93 N C 1.456 177.028 175.510 0.103 0.000 1.019 93 N CA 1.571 54.653 53.050 0.054 0.000 0.856 93 N CB -0.195 38.378 38.487 0.144 0.000 0.993 93 N HN 0.433 nan 8.380 nan 0.000 0.426 94 D N -0.994 119.467 120.400 0.102 0.000 2.178 94 D HA -0.044 4.599 4.640 0.005 0.000 0.202 94 D C 1.834 178.198 176.300 0.107 0.000 0.974 94 D CA 1.151 55.207 54.000 0.094 0.000 0.841 94 D CB -0.749 40.096 40.800 0.076 0.000 0.953 94 D HN 0.435 nan 8.370 nan 0.000 0.478 95 G N 0.618 109.500 108.800 0.137 0.000 2.402 95 G HA2 -0.189 3.774 3.960 0.005 0.000 0.216 95 G HA3 -0.189 3.774 3.960 0.005 0.000 0.216 95 G C 1.860 176.959 174.900 0.332 0.000 1.162 95 G CA 0.614 45.832 45.100 0.197 0.000 0.777 95 G HN 0.225 nan 8.290 nan 0.000 0.539 96 V N 0.976 121.050 119.914 0.267 0.000 2.295 96 V HA -0.179 3.944 4.120 0.005 0.000 0.246 96 V C 2.698 178.846 176.094 0.089 0.000 1.049 96 V CA 2.369 64.710 62.300 0.067 0.000 1.024 96 V CB -0.337 31.443 31.823 -0.071 0.000 0.648 96 V HN 0.493 nan 8.190 nan 0.000 0.447 97 E N 0.648 120.907 120.200 0.097 0.000 2.085 97 E HA -0.241 4.112 4.350 0.005 0.000 0.194 97 E C 1.777 178.446 176.600 0.114 0.000 0.994 97 E CA 1.796 58.252 56.400 0.094 0.000 0.801 97 E CB -0.432 29.316 29.700 0.080 0.000 0.743 97 E HN 0.587 nan 8.360 nan 0.000 0.453 98 D N -0.329 120.142 120.400 0.118 0.000 2.104 98 D HA -0.158 4.485 4.640 0.005 0.000 0.194 98 D C 1.853 178.244 176.300 0.151 0.000 0.994 98 D CA 1.067 55.137 54.000 0.116 0.000 0.830 98 D CB -0.331 40.525 40.800 0.093 0.000 0.959 98 D HN 0.234 nan 8.370 nan 0.000 0.452 99 L N 0.735 122.062 121.223 0.173 0.000 2.109 99 L HA -0.010 4.333 4.340 0.005 0.000 0.207 99 L C 2.200 179.246 176.870 0.294 0.000 1.086 99 L CA 1.399 56.365 54.840 0.210 0.000 0.760 99 L CB -0.378 41.779 42.059 0.163 0.000 0.910 99 L HN -0.137 nan 8.230 nan 0.000 0.437 100 R N -1.371 119.265 120.500 0.227 0.000 2.096 100 R HA -0.186 4.157 4.340 0.005 0.000 0.235 100 R C 2.330 178.810 176.300 0.300 0.000 1.127 100 R CA 1.900 58.153 56.100 0.256 0.000 0.968 100 R CB -0.639 29.753 30.300 0.153 0.000 0.861 100 R HN 0.501 nan 8.270 nan 0.000 0.440 101 C N 0.804 120.238 119.300 0.224 0.000 2.429 101 C HA -0.054 4.410 4.460 0.005 0.000 0.277 101 C C 2.395 177.524 174.990 0.232 0.000 1.262 101 C CA 0.935 60.070 59.018 0.195 0.000 1.733 101 C CB -0.606 27.218 27.740 0.139 0.000 2.010 101 C HN 0.521 nan 8.230 nan 0.000 0.483 102 K N -0.560 120.009 120.400 0.281 0.000 2.097 102 K HA -0.183 4.141 4.320 0.005 0.000 0.206 102 K C 1.917 178.754 176.600 0.395 0.000 1.049 102 K CA 1.628 58.122 56.287 0.346 0.000 0.933 102 K CB -0.380 32.354 32.500 0.390 0.000 0.717 102 K HN 0.678 nan 8.250 nan 0.000 0.442 103 Y N 1.641 122.116 120.300 0.292 0.000 2.163 103 Y HA -0.171 4.381 4.550 0.003 0.000 0.288 103 Y C 1.856 177.767 175.900 0.018 0.000 1.136 103 Y CA 1.319 59.459 58.100 0.066 0.000 1.147 103 Y CB -0.129 38.428 38.460 0.161 0.000 0.987 103 Y HN -0.088 nan 8.280 nan 0.000 0.509 104 I N -0.711 119.993 120.570 0.225 0.000 2.226 104 I HA -0.330 3.843 4.170 0.005 0.000 0.245 104 I C 2.785 178.991 176.117 0.149 0.000 1.100 104 I CA 1.668 63.095 61.300 0.212 0.000 1.374 104 I CB -0.600 37.571 38.000 0.285 0.000 1.057 104 I HN 0.262 nan 8.210 nan 0.000 0.413 105 S N 0.894 116.661 115.700 0.111 0.000 2.356 105 S HA -0.190 4.283 4.470 0.005 0.000 0.223 105 S C 1.996 176.609 174.600 0.020 0.000 1.032 105 S CA 1.445 59.698 58.200 0.089 0.000 1.005 105 S CB -0.325 62.937 63.200 0.103 0.000 0.867 105 S HN 0.349 nan 8.310 nan 0.000 0.449 106 L N 1.957 123.131 121.223 -0.081 0.000 1.976 106 L HA -0.036 4.307 4.340 0.005 0.000 0.209 106 L C 2.088 178.859 176.870 -0.166 0.000 1.071 106 L CA 1.831 56.560 54.840 -0.184 0.000 0.746 106 L CB -0.785 40.981 42.059 -0.489 0.000 0.890 106 L HN 0.287 nan 8.230 nan 0.000 0.432 107 I N -0.734 119.638 120.570 -0.330 0.000 2.118 107 I HA -0.341 3.832 4.170 0.005 0.000 0.241 107 I C 2.444 178.335 176.117 -0.377 0.000 1.070 107 I CA 1.968 63.020 61.300 -0.413 0.000 1.327 107 I CB -1.371 36.176 38.000 -0.755 0.000 1.034 107 I HN 0.347 nan 8.210 nan 0.000 0.405 108 Y N -0.370 119.858 120.300 -0.121 0.000 2.510 108 Y HA 0.026 4.579 4.550 0.005 0.000 0.273 108 Y C 2.484 178.357 175.900 -0.046 0.000 1.119 108 Y CA 0.634 58.685 58.100 -0.082 0.000 1.286 108 Y CB -0.130 38.289 38.460 -0.069 0.000 1.061 108 Y HN 0.037 nan 8.280 nan 0.000 0.542 109 T N -0.507 114.103 114.554 0.093 0.000 3.018 109 T HA 0.076 4.429 4.350 0.005 0.000 0.246 109 T C 0.098 174.823 174.700 0.041 0.000 1.026 109 T CA 0.569 62.709 62.100 0.066 0.000 1.081 109 T CB -0.114 68.793 68.868 0.065 0.000 0.970 109 T HN 0.566 nan 8.240 nan 0.000 0.475 110 N N -0.362 118.356 118.700 0.030 0.000 3.286 110 N HA 0.077 4.821 4.740 0.005 0.000 0.169 110 N C 0.062 175.580 175.510 0.013 0.000 1.375 110 N CA -0.336 52.729 53.050 0.026 0.000 1.093 110 N CB -0.651 37.846 38.487 0.018 0.000 1.659 110 N HN -0.024 nan 8.380 nan 0.000 0.629 111 Y N 1.435 121.671 120.300 -0.106 0.000 2.070 111 Y HA -0.190 4.372 4.550 0.019 0.000 0.280 111 Y C 1.887 177.736 175.900 -0.085 0.000 1.148 111 Y CA 2.130 60.148 58.100 -0.138 0.000 1.125 111 Y CB 0.117 38.475 38.460 -0.170 0.000 0.975 111 Y HN 0.385 nan 8.280 nan 0.000 0.492 112 E N 0.401 120.650 120.200 0.082 0.000 2.033 112 E HA -0.254 4.099 4.350 0.005 0.000 0.199 112 E C 2.324 178.893 176.600 -0.052 0.000 1.011 112 E CA 1.927 58.337 56.400 0.017 0.000 0.815 112 E CB -0.883 28.850 29.700 0.056 0.000 0.755 112 E HN 0.543 nan 8.360 nan 0.000 0.451 113 A N -0.060 122.743 122.820 -0.028 0.000 2.016 113 A HA 0.106 4.429 4.320 0.005 0.000 0.217 113 A C 2.250 179.811 177.584 -0.039 0.000 1.162 113 A CA 1.407 53.428 52.037 -0.026 0.000 0.662 113 A CB -0.536 18.461 19.000 -0.006 0.000 0.812 113 A HN 0.315 nan 8.150 nan 0.000 0.450 114 G N -0.884 107.881 108.800 -0.059 0.000 2.887 114 G HA2 0.011 3.974 3.960 0.005 0.000 0.211 114 G HA3 0.011 3.974 3.960 0.005 0.000 0.211 114 G C 1.376 176.240 174.900 -0.059 0.000 1.152 114 G CA 0.653 45.730 45.100 -0.038 0.000 0.769 114 G HN 0.511 nan 8.290 nan 0.000 0.541 115 K N 0.816 121.101 120.400 -0.192 0.000 2.063 115 K HA -0.130 4.193 4.320 0.005 0.000 0.208 115 K C 1.777 178.343 176.600 -0.055 0.000 1.048 115 K CA 1.610 57.760 56.287 -0.229 0.000 0.928 115 K CB -0.055 32.135 32.500 -0.517 0.000 0.713 115 K HN 0.104 nan 8.250 nan 0.000 0.442 116 D N 1.101 121.472 120.400 -0.049 0.000 2.092 116 D HA -0.172 4.471 4.640 0.005 0.000 0.193 116 D C 1.590 177.910 176.300 0.033 0.000 0.994 116 D CA 1.302 55.300 54.000 -0.004 0.000 0.828 116 D CB -0.319 40.474 40.800 -0.011 0.000 0.963 116 D HN 0.288 nan 8.370 nan 0.000 0.450 117 D N -0.304 120.119 120.400 0.038 0.000 2.117 117 D HA -0.162 4.481 4.640 0.005 0.000 0.197 117 D C 1.966 178.312 176.300 0.076 0.000 0.987 117 D CA 0.588 54.617 54.000 0.047 0.000 0.829 117 D CB -0.520 40.306 40.800 0.043 0.000 0.961 117 D HN 0.297 nan 8.370 nan 0.000 0.460 118 Y N 1.543 121.841 120.300 -0.003 0.000 2.097 118 Y HA -0.240 4.311 4.550 0.001 0.000 0.282 118 Y C 2.306 178.240 175.900 0.057 0.000 1.152 118 Y CA 1.262 59.380 58.100 0.031 0.000 1.136 118 Y CB -0.318 38.152 38.460 0.016 0.000 0.975 118 Y HN -0.212 nan 8.280 nan 0.000 0.498 119 V N 2.053 122.112 119.914 0.241 0.000 2.407 119 V HA -0.318 3.805 4.120 0.005 0.000 0.248 119 V C 2.518 178.657 176.094 0.075 0.000 1.055 119 V CA 2.256 64.663 62.300 0.177 0.000 1.049 119 V CB -0.802 31.107 31.823 0.144 0.000 0.662 119 V HN 0.475 nan 8.190 nan 0.000 0.455 120 K N 1.534 121.961 120.400 0.045 0.000 2.097 120 K HA -0.145 4.178 4.320 0.005 0.000 0.206 120 K C 1.906 178.505 176.600 -0.002 0.000 1.049 120 K CA 2.106 58.406 56.287 0.021 0.000 0.933 120 K CB -0.352 32.157 32.500 0.015 0.000 0.717 120 K HN 0.399 nan 8.250 nan 0.000 0.442 121 A N 1.706 124.501 122.820 -0.043 0.000 2.169 121 A HA 0.088 4.411 4.320 0.005 0.000 0.212 121 A C 2.149 179.668 177.584 -0.107 0.000 1.153 121 A CA 0.119 52.107 52.037 -0.081 0.000 0.756 121 A CB -0.341 18.586 19.000 -0.122 0.000 0.813 121 A HN 0.341 nan 8.150 nan 0.000 0.471 122 L N -0.050 121.113 121.223 -0.100 0.000 1.990 122 L HA -0.153 4.190 4.340 0.005 0.000 0.213 122 L C -0.494 176.395 176.870 0.032 0.000 1.072 122 L CA 2.080 56.884 54.840 -0.061 0.000 0.755 122 L CB -1.153 40.947 42.059 0.069 0.000 0.889 122 L HN 0.241 nan 8.230 nan 0.000 0.432 123 P HA -0.176 nan 4.420 nan 0.000 0.216 123 P C 1.411 178.824 177.300 0.188 0.000 1.157 123 P CA 1.867 65.132 63.100 0.275 0.000 0.880 123 P CB -0.273 31.543 31.700 0.192 0.000 0.791 124 G N -0.674 108.166 108.800 0.066 0.000 2.448 124 G HA2 -0.232 3.732 3.960 0.005 0.000 0.219 124 G HA3 -0.232 3.732 3.960 0.005 0.000 0.219 124 G C 1.527 176.396 174.900 -0.052 0.000 1.127 124 G CA 0.530 45.636 45.100 0.010 0.000 0.766 124 G HN 0.238 nan 8.290 nan 0.000 0.552 125 Q N -0.242 119.517 119.800 -0.069 0.000 2.269 125 Q HA 0.204 4.547 4.340 0.005 0.000 0.201 125 Q C 2.613 178.556 176.000 -0.094 0.000 0.946 125 Q CA 0.418 56.166 55.803 -0.093 0.000 0.877 125 Q CB -0.027 28.650 28.738 -0.101 0.000 0.963 125 Q HN 0.493 nan 8.270 nan 0.000 0.472 126 L N 0.117 121.260 121.223 -0.133 0.000 2.249 126 L HA 0.004 4.347 4.340 0.005 0.000 0.207 126 L C 2.433 179.030 176.870 -0.455 0.000 1.090 126 L CA 0.419 55.123 54.840 -0.226 0.000 0.802 126 L CB -0.251 41.551 42.059 -0.428 0.000 0.947 126 L HN 0.117 nan 8.230 nan 0.000 0.453 127 K N 0.757 120.905 120.400 -0.420 0.000 2.089 127 K HA -0.211 4.112 4.320 0.005 0.000 0.210 127 K C -0.499 175.930 176.600 -0.285 0.000 1.048 127 K CA 1.731 57.845 56.287 -0.289 0.000 0.926 127 K CB -0.768 31.738 32.500 0.010 0.000 0.714 127 K HN 0.180 nan 8.250 nan 0.000 0.448 128 P HA -0.153 nan 4.420 nan 0.000 0.216 128 P C 0.779 177.765 177.300 -0.524 0.000 1.150 128 P CA 1.324 64.132 63.100 -0.485 0.000 0.843 128 P CB -0.031 31.264 31.700 -0.675 0.000 0.787 129 F N -0.414 119.395 119.950 -0.235 0.000 2.206 129 F HA -0.081 4.447 4.527 0.002 0.000 0.298 129 F C 2.444 178.085 175.800 -0.265 0.000 1.090 129 F CA 1.063 58.910 58.000 -0.254 0.000 1.323 129 F CB -1.247 37.584 39.000 -0.282 0.000 1.028 129 F HN -0.053 nan 8.300 nan 0.000 0.492 130 E N 0.352 120.463 120.200 -0.148 0.000 2.077 130 E HA -0.154 4.199 4.350 0.005 0.000 0.193 130 E C 2.046 178.604 176.600 -0.069 0.000 0.989 130 E CA 2.050 58.390 56.400 -0.099 0.000 0.800 130 E CB -0.470 29.213 29.700 -0.028 0.000 0.746 130 E HN 0.231 nan 8.360 nan 0.000 0.452 131 T N 0.908 115.408 114.554 -0.091 0.000 2.746 131 T HA -0.113 4.240 4.350 0.005 0.000 0.267 131 T C 1.814 176.463 174.700 -0.085 0.000 1.039 131 T CA 1.304 63.358 62.100 -0.077 0.000 1.142 131 T CB -0.271 68.541 68.868 -0.094 0.000 0.866 131 T HN 0.117 nan 8.240 nan 0.000 0.444 132 L N 0.384 121.541 121.223 -0.110 0.000 1.989 132 L HA -0.089 4.255 4.340 0.005 0.000 0.211 132 L C 2.543 179.361 176.870 -0.087 0.000 1.071 132 L CA 1.295 56.079 54.840 -0.093 0.000 0.749 132 L CB -0.608 41.400 42.059 -0.085 0.000 0.890 132 L HN 0.252 nan 8.230 nan 0.000 0.431 133 L N -0.404 120.751 121.223 -0.113 0.000 2.042 133 L HA -0.225 4.118 4.340 0.005 0.000 0.210 133 L C 2.866 179.692 176.870 -0.073 0.000 1.076 133 L CA 1.659 56.424 54.840 -0.124 0.000 0.749 133 L CB -0.604 41.350 42.059 -0.176 0.000 0.893 133 L HN 0.441 nan 8.230 nan 0.000 0.432 134 S N -0.908 114.759 115.700 -0.054 0.000 2.423 134 S HA -0.217 4.256 4.470 0.005 0.000 0.231 134 S C 1.670 176.251 174.600 -0.032 0.000 1.014 134 S CA 0.776 58.956 58.200 -0.034 0.000 0.965 134 S CB -0.287 62.901 63.200 -0.020 0.000 0.785 134 S HN 0.528 nan 8.310 nan 0.000 0.495 135 Q N 0.916 120.692 119.800 -0.039 0.000 2.403 135 Q HA 0.266 4.609 4.340 0.005 0.000 0.203 135 Q C -0.184 175.800 176.000 -0.027 0.000 0.932 135 Q CA -0.020 55.764 55.803 -0.032 0.000 0.945 135 Q CB -0.073 28.644 28.738 -0.036 0.000 1.045 135 Q HN 0.540 nan 8.270 nan 0.000 0.511 136 N N 0.740 119.422 118.700 -0.031 0.000 2.682 136 N HA 0.067 4.811 4.740 0.005 0.000 0.252 136 N C -1.102 174.396 175.510 -0.021 0.000 1.081 136 N CA -0.141 52.897 53.050 -0.021 0.000 0.844 136 N CB 0.365 38.839 38.487 -0.021 0.000 1.167 136 N HN -0.007 nan 8.380 nan 0.000 0.523 137 Q N 2.024 121.815 119.800 -0.014 0.000 2.457 137 Q HA -0.203 4.140 4.340 0.005 0.000 0.283 137 Q C 0.656 176.642 176.000 -0.023 0.000 1.234 137 Q CA 0.896 56.690 55.803 -0.015 0.000 0.877 137 Q CB -1.671 27.059 28.738 -0.013 0.000 1.250 137 Q HN 1.003 nan 8.270 nan 0.000 0.481 138 G N -1.708 107.078 108.800 -0.023 0.000 2.168 138 G HA2 -0.193 3.771 3.960 0.005 0.000 0.257 138 G HA3 -0.193 3.771 3.960 0.005 0.000 0.257 138 G C 0.743 175.625 174.900 -0.030 0.000 0.997 138 G CA 0.793 45.879 45.100 -0.023 0.000 0.708 138 G HN 1.605 nan 8.290 nan 0.000 0.520 139 G N -1.040 107.735 108.800 -0.042 0.000 2.155 139 G HA2 -0.298 3.665 3.960 0.005 0.000 0.257 139 G HA3 -0.298 3.665 3.960 0.005 0.000 0.257 139 G C 1.101 175.969 174.900 -0.054 0.000 0.983 139 G CA 1.294 46.361 45.100 -0.055 0.000 0.676 139 G HN 0.825 nan 8.290 nan 0.000 0.528 140 K N 0.112 120.474 120.400 -0.063 0.000 2.418 140 K HA 0.081 4.404 4.320 0.005 0.000 0.195 140 K C 2.142 178.640 176.600 -0.169 0.000 1.035 140 K CA 1.610 57.846 56.287 -0.085 0.000 1.003 140 K CB -0.032 32.430 32.500 -0.064 0.000 0.793 140 K HN 0.764 nan 8.250 nan 0.000 0.494 141 T N -2.416 112.006 114.554 -0.220 0.000 2.709 141 T HA 0.350 4.703 4.350 0.005 0.000 0.174 141 T C 0.440 174.661 174.700 -0.799 0.000 0.774 141 T CA -0.355 61.438 62.100 -0.512 0.000 1.309 141 T CB -0.039 68.689 68.868 -0.233 0.000 2.586 141 T HN -0.113 nan 8.240 nan 0.000 0.401 142 F N -0.734 119.252 119.950 0.061 0.000 2.661 142 F HA 0.668 5.198 4.527 0.005 0.000 0.347 142 F C 1.182 176.996 175.800 0.023 0.000 1.086 142 F CA -1.462 56.599 58.000 0.102 0.000 1.016 142 F CB 0.779 39.789 39.000 0.017 0.000 1.368 142 F HN 0.171 nan 8.300 nan 0.000 0.505 143 I N 0.452 121.141 120.570 0.197 0.000 2.394 143 I HA 0.022 4.196 4.170 0.005 0.000 0.251 143 I C 0.039 176.153 176.117 -0.005 0.000 1.136 143 I CA 1.281 62.562 61.300 -0.031 0.000 1.425 143 I CB 0.022 37.971 38.000 -0.084 0.000 1.079 143 I HN 0.089 nan 8.210 nan 0.000 0.425 144 V N 1.292 121.227 119.914 0.035 0.000 2.483 144 V HA 0.738 4.861 4.120 0.005 0.000 0.297 144 V C 0.510 176.638 176.094 0.057 0.000 1.027 144 V CA -0.549 61.760 62.300 0.014 0.000 0.855 144 V CB 0.512 32.318 31.823 -0.029 0.000 0.995 144 V HN 0.551 nan 8.190 nan 0.000 0.424 145 A N 4.793 127.645 122.820 0.053 0.000 5.700 145 A HA -0.231 4.092 4.320 0.005 0.000 0.288 145 A C 0.885 178.556 177.584 0.145 0.000 2.009 145 A CA 1.400 53.479 52.037 0.070 0.000 0.716 145 A CB -1.259 17.769 19.000 0.047 0.000 1.208 145 A HN 1.306 nan 8.150 nan 0.000 0.371 146 D N 0.047 120.538 120.400 0.152 0.000 2.535 146 D HA 0.281 4.924 4.640 0.005 0.000 0.229 146 D C 0.345 176.829 176.300 0.306 0.000 1.238 146 D CA 0.794 54.945 54.000 0.252 0.000 0.824 146 D CB -0.227 40.657 40.800 0.140 0.000 1.045 146 D HN 1.007 nan 8.370 nan 0.000 0.500 147 Q N -0.468 119.375 119.800 0.071 0.000 2.421 147 Q HA 0.470 4.813 4.340 0.005 0.000 0.280 147 Q C -0.860 174.586 176.000 -0.923 0.000 1.085 147 Q CA -1.096 54.502 55.803 -0.342 0.000 0.807 147 Q CB 2.079 30.719 28.738 -0.163 0.000 1.405 147 Q HN 0.070 nan 8.270 nan 0.000 0.419 148 I N 2.191 121.912 120.570 -1.416 0.000 2.754 148 I HA 0.172 4.345 4.170 0.005 0.000 0.285 148 I C -0.354 175.492 176.117 -0.451 0.000 1.166 148 I CA 0.382 60.995 61.300 -1.144 0.000 1.417 148 I CB 0.851 38.293 38.000 -0.930 0.000 1.382 148 I HN 0.935 nan 8.210 nan 0.000 0.588 149 S N 4.973 120.474 115.700 -0.332 0.000 2.704 149 S HA 0.359 4.832 4.470 0.005 0.000 0.296 149 S C 0.540 175.048 174.600 -0.153 0.000 1.138 149 S CA -0.659 57.409 58.200 -0.221 0.000 0.875 149 S CB 1.118 64.125 63.200 -0.322 0.000 1.151 149 S HN 0.647 nan 8.310 nan 0.000 0.500 150 F N 0.122 120.020 119.950 -0.086 0.000 2.269 150 F HA 0.209 4.739 4.527 0.005 0.000 0.301 150 F C 2.203 177.982 175.800 -0.034 0.000 1.082 150 F CA 0.739 58.729 58.000 -0.016 0.000 1.360 150 F CB -1.103 37.786 39.000 -0.184 0.000 1.041 150 F HN 0.638 nan 8.300 nan 0.000 0.512 151 A N 0.840 123.189 122.820 -0.785 0.000 1.972 151 A HA -0.169 4.154 4.320 0.005 0.000 0.219 151 A C 2.037 179.504 177.584 -0.196 0.000 1.169 151 A CA 1.785 53.542 52.037 -0.467 0.000 0.635 151 A CB -0.990 17.683 19.000 -0.546 0.000 0.810 151 A HN 0.502 nan 8.150 nan 0.000 0.446 152 D N -1.077 119.201 120.400 -0.204 0.000 2.117 152 D HA -0.178 4.465 4.640 0.005 0.000 0.197 152 D C 1.660 177.849 176.300 -0.185 0.000 0.987 152 D CA 1.601 55.520 54.000 -0.134 0.000 0.829 152 D CB -0.283 40.373 40.800 -0.241 0.000 0.961 152 D HN 0.620 nan 8.370 nan 0.000 0.460 153 Y N 1.074 121.345 120.300 -0.048 0.000 2.181 153 Y HA -0.146 4.407 4.550 0.005 0.000 0.288 153 Y C 2.308 178.182 175.900 -0.044 0.000 1.146 153 Y CA 0.841 58.908 58.100 -0.055 0.000 1.164 153 Y CB -0.560 37.853 38.460 -0.078 0.000 0.982 153 Y HN -0.053 nan 8.280 nan 0.000 0.515 154 N N 0.402 119.163 118.700 0.102 0.000 2.106 154 N HA -0.141 4.602 4.740 0.005 0.000 0.188 154 N C 1.811 177.297 175.510 -0.039 0.000 1.029 154 N CA 0.896 53.968 53.050 0.036 0.000 0.848 154 N CB -0.475 38.039 38.487 0.046 0.000 1.007 154 N HN 0.289 nan 8.380 nan 0.000 0.423 155 L N 0.435 121.604 121.223 -0.089 0.000 2.046 155 L HA -0.020 4.323 4.340 0.005 0.000 0.208 155 L C 2.058 178.881 176.870 -0.078 0.000 1.077 155 L CA 1.327 56.051 54.840 -0.194 0.000 0.747 155 L CB -1.071 40.863 42.059 -0.208 0.000 0.896 155 L HN 0.259 nan 8.230 nan 0.000 0.432 156 L N -0.129 121.096 121.223 0.002 0.000 2.012 156 L HA -0.229 4.114 4.340 0.005 0.000 0.210 156 L C 2.169 179.047 176.870 0.013 0.000 1.073 156 L CA 2.350 57.189 54.840 -0.002 0.000 0.748 156 L CB -1.048 40.970 42.059 -0.068 0.000 0.891 156 L HN 0.520 nan 8.230 nan 0.000 0.431 157 D N -1.093 119.325 120.400 0.030 0.000 2.117 157 D HA -0.246 4.397 4.640 0.005 0.000 0.197 157 D C 2.178 178.485 176.300 0.011 0.000 0.987 157 D CA 1.429 55.461 54.000 0.053 0.000 0.829 157 D CB -0.173 40.669 40.800 0.069 0.000 0.961 157 D HN 0.309 nan 8.370 nan 0.000 0.460 158 L N 0.103 121.306 121.223 -0.032 0.000 2.042 158 L HA -0.117 4.226 4.340 0.005 0.000 0.210 158 L C 2.105 178.998 176.870 0.040 0.000 1.076 158 L CA 1.545 56.363 54.840 -0.037 0.000 0.749 158 L CB -0.394 41.574 42.059 -0.152 0.000 0.893 158 L HN 0.205 nan 8.230 nan 0.000 0.432 159 L N -1.611 119.602 121.223 -0.016 0.000 2.072 159 L HA -0.193 4.150 4.340 0.005 0.000 0.205 159 L C 2.465 179.387 176.870 0.086 0.000 1.079 159 L CA 1.000 55.858 54.840 0.030 0.000 0.752 159 L CB -0.560 41.512 42.059 0.021 0.000 0.906 159 L HN 0.279 nan 8.230 nan 0.000 0.436 160 L N 0.292 121.556 121.223 0.067 0.000 2.046 160 L HA -0.218 4.125 4.340 0.005 0.000 0.208 160 L C 2.585 179.498 176.870 0.072 0.000 1.077 160 L CA 1.489 56.378 54.840 0.082 0.000 0.747 160 L CB -0.538 41.583 42.059 0.103 0.000 0.896 160 L HN 0.348 nan 8.230 nan 0.000 0.432 161 I N -3.339 117.242 120.570 0.018 0.000 2.546 161 I HA -0.227 3.946 4.170 0.005 0.000 0.255 161 I C 2.170 178.231 176.117 -0.092 0.000 1.163 161 I CA 1.449 62.702 61.300 -0.079 0.000 1.457 161 I CB -0.632 37.189 38.000 -0.297 0.000 1.092 161 I HN 0.193 nan 8.210 nan 0.000 0.434 162 H N 1.360 120.417 119.070 -0.022 0.000 2.462 162 H HA 0.031 4.588 4.556 0.001 0.000 0.292 162 H C 2.027 177.426 175.328 0.117 0.000 1.049 162 H CA 1.403 57.506 56.048 0.091 0.000 1.334 162 H CB 0.053 29.874 29.762 0.098 0.000 1.404 162 H HN 0.466 nan 8.280 nan 0.000 0.544 163 E N -0.147 120.157 120.200 0.175 0.000 2.204 163 E HA -0.100 4.253 4.350 0.005 0.000 0.194 163 E C 1.949 178.616 176.600 0.111 0.000 0.989 163 E CA 0.873 57.357 56.400 0.139 0.000 0.824 163 E CB 0.210 29.977 29.700 0.113 0.000 0.756 163 E HN 0.255 nan 8.360 nan 0.000 0.477 164 V N 1.222 121.193 119.914 0.095 0.000 2.379 164 V HA -0.201 3.922 4.120 0.005 0.000 0.245 164 V C 2.229 178.382 176.094 0.097 0.000 1.044 164 V CA 1.110 63.459 62.300 0.081 0.000 1.036 164 V CB -0.230 31.632 31.823 0.065 0.000 0.664 164 V HN 0.215 nan 8.190 nan 0.000 0.453 165 L N 0.449 121.742 121.223 0.116 0.000 2.093 165 L HA 0.181 4.524 4.340 0.005 0.000 0.208 165 L C 1.169 178.122 176.870 0.139 0.000 1.085 165 L CA 2.001 56.924 54.840 0.139 0.000 0.755 165 L CB -0.268 41.879 42.059 0.147 0.000 0.904 165 L HN 0.231 nan 8.230 nan 0.000 0.435 166 A N -0.512 122.401 122.820 0.155 0.000 2.984 166 A HA 0.582 4.905 4.320 0.005 0.000 0.320 166 A C -2.565 175.098 177.584 0.131 0.000 1.142 166 A CA -1.081 51.045 52.037 0.148 0.000 0.772 166 A CB -0.232 18.885 19.000 0.194 0.000 1.195 166 A HN 0.063 nan 8.150 nan 0.000 0.459 167 P HA 0.188 nan 4.420 nan 0.000 0.263 167 P C 1.277 178.628 177.300 0.085 0.000 1.168 167 P CA 2.466 65.618 63.100 0.087 0.000 0.759 167 P CB 0.632 32.372 31.700 0.067 0.000 0.782 168 G N 2.337 111.188 108.800 0.084 0.000 2.184 168 G HA2 -0.387 3.577 3.960 0.005 0.000 0.264 168 G HA3 -0.387 3.577 3.960 0.005 0.000 0.264 168 G C 1.154 176.112 174.900 0.096 0.000 0.975 168 G CA 0.281 45.427 45.100 0.076 0.000 0.642 168 G HN 0.728 nan 8.290 nan 0.000 0.536 169 C N -1.242 118.140 119.300 0.136 0.000 2.422 169 C HA 0.362 4.825 4.460 0.005 0.000 0.286 169 C C 2.266 177.407 174.990 0.251 0.000 1.412 169 C CA 1.081 60.209 59.018 0.182 0.000 1.786 169 C CB -0.894 26.977 27.740 0.219 0.000 1.835 169 C HN 0.286 nan 8.230 nan 0.000 0.533 170 L N 1.079 122.433 121.223 0.218 0.000 2.585 170 L HA 0.182 4.525 4.340 0.005 0.000 0.226 170 L C 1.845 178.819 176.870 0.173 0.000 1.113 170 L CA 1.164 56.174 54.840 0.283 0.000 0.876 170 L CB -0.810 41.369 42.059 0.201 0.000 1.072 170 L HN 0.217 nan 8.230 nan 0.000 0.468 171 D N 0.397 120.843 120.400 0.076 0.000 2.182 171 D HA -0.136 4.507 4.640 0.005 0.000 0.201 171 D C 2.023 178.272 176.300 -0.085 0.000 0.986 171 D CA 1.378 55.382 54.000 0.007 0.000 0.847 171 D CB 0.148 40.945 40.800 -0.004 0.000 0.942 171 D HN 0.296 nan 8.370 nan 0.000 0.467 172 A N -0.534 122.145 122.820 -0.235 0.000 2.238 172 A HA 0.073 4.396 4.320 0.005 0.000 0.208 172 A C 0.010 177.137 177.584 -0.762 0.000 1.177 172 A CA 0.059 51.774 52.037 -0.537 0.000 0.804 172 A CB -0.306 18.234 19.000 -0.766 0.000 0.823 172 A HN 0.057 nan 8.150 nan 0.000 0.482 173 F N -0.264 119.695 119.950 0.014 0.000 2.691 173 F HA 0.324 4.851 4.527 -0.000 0.000 0.371 173 F C -1.761 174.046 175.800 0.012 0.000 1.159 173 F CA -2.435 55.571 58.000 0.010 0.000 1.174 173 F CB 1.468 40.478 39.000 0.017 0.000 1.419 173 F HN -0.022 nan 8.300 nan 0.000 0.514 174 P HA -0.197 nan 4.420 nan 0.000 0.216 174 P C 1.704 179.058 177.300 0.089 0.000 1.150 174 P CA 1.220 64.369 63.100 0.082 0.000 0.837 174 P CB 0.706 32.431 31.700 0.040 0.000 0.786 175 L N -0.836 120.441 121.223 0.091 0.000 2.027 175 L HA -0.076 4.267 4.340 0.005 0.000 0.206 175 L C 2.831 179.743 176.870 0.069 0.000 1.074 175 L CA 1.522 56.394 54.840 0.054 0.000 0.745 175 L CB -1.886 40.182 42.059 0.015 0.000 0.898 175 L HN -0.099 nan 8.230 nan 0.000 0.433 176 L N -1.535 119.736 121.223 0.080 0.000 2.083 176 L HA -0.212 4.132 4.340 0.005 0.000 0.209 176 L C 2.507 179.477 176.870 0.167 0.000 1.083 176 L CA 0.942 55.836 54.840 0.089 0.000 0.752 176 L CB -0.540 41.544 42.059 0.041 0.000 0.899 176 L HN 0.222 nan 8.230 nan 0.000 0.433 177 S N 0.064 115.853 115.700 0.149 0.000 2.353 177 S HA -0.208 4.265 4.470 0.005 0.000 0.222 177 S C 2.197 176.855 174.600 0.096 0.000 1.035 177 S CA 1.384 59.655 58.200 0.119 0.000 1.025 177 S CB -0.366 62.893 63.200 0.098 0.000 0.902 177 S HN 0.514 nan 8.310 nan 0.000 0.440 178 A N 0.315 123.188 122.820 0.088 0.000 1.972 178 A HA -0.108 4.216 4.320 0.005 0.000 0.219 178 A C 1.953 179.581 177.584 0.074 0.000 1.169 178 A CA 1.554 53.627 52.037 0.060 0.000 0.635 178 A CB -0.882 18.144 19.000 0.043 0.000 0.810 178 A HN 0.609 nan 8.150 nan 0.000 0.446 179 Y N 0.552 120.826 120.300 -0.042 0.000 2.145 179 Y HA -0.176 4.377 4.550 0.005 0.000 0.286 179 Y C 2.296 178.162 175.900 -0.056 0.000 1.145 179 Y CA 1.968 60.026 58.100 -0.071 0.000 1.148 179 Y CB -0.420 38.000 38.460 -0.067 0.000 0.981 179 Y HN 0.056 nan 8.280 nan 0.000 0.507 180 V N 0.339 120.274 119.914 0.036 0.000 2.295 180 V HA -0.288 3.835 4.120 0.005 0.000 0.246 180 V C 2.634 178.674 176.094 -0.089 0.000 1.049 180 V CA 2.024 64.281 62.300 -0.070 0.000 1.024 180 V CB -1.595 30.251 31.823 0.038 0.000 0.648 180 V HN 0.647 nan 8.190 nan 0.000 0.447 181 G N -0.599 108.180 108.800 -0.035 0.000 2.446 181 G HA2 -0.314 3.650 3.960 0.005 0.000 0.217 181 G HA3 -0.314 3.650 3.960 0.005 0.000 0.217 181 G C 1.724 176.585 174.900 -0.066 0.000 1.168 181 G CA 1.057 46.137 45.100 -0.035 0.000 0.771 181 G HN 0.415 nan 8.290 nan 0.000 0.551 182 R N -0.087 120.358 120.500 -0.092 0.000 2.070 182 R HA 0.042 4.385 4.340 0.005 0.000 0.233 182 R C 2.665 178.881 176.300 -0.141 0.000 1.137 182 R CA 1.252 57.284 56.100 -0.113 0.000 0.945 182 R CB -0.432 29.787 30.300 -0.136 0.000 0.845 182 R HN 0.382 nan 8.270 nan 0.000 0.430 183 L N 0.250 121.327 121.223 -0.243 0.000 2.046 183 L HA -0.138 4.205 4.340 0.005 0.000 0.208 183 L C 2.382 179.181 176.870 -0.119 0.000 1.077 183 L CA 1.317 56.023 54.840 -0.224 0.000 0.747 183 L CB -0.373 41.432 42.059 -0.423 0.000 0.896 183 L HN 0.234 nan 8.230 nan 0.000 0.432 184 S N -0.095 115.538 115.700 -0.112 0.000 2.469 184 S HA -0.067 4.406 4.470 0.005 0.000 0.238 184 S C 1.889 176.470 174.600 -0.031 0.000 0.998 184 S CA 0.970 59.136 58.200 -0.058 0.000 0.957 184 S CB -0.090 63.080 63.200 -0.050 0.000 0.764 184 S HN 0.489 nan 8.310 nan 0.000 0.514 185 A N 1.080 123.879 122.820 -0.034 0.000 2.238 185 A HA 0.200 4.523 4.320 0.005 0.000 0.210 185 A C 0.856 178.440 177.584 0.001 0.000 1.179 185 A CA -0.209 51.820 52.037 -0.015 0.000 0.827 185 A CB -0.021 18.968 19.000 -0.019 0.000 0.856 185 A HN 0.334 nan 8.150 nan 0.000 0.488 186 R N 0.679 121.183 120.500 0.006 0.000 2.502 186 R HA 0.120 4.463 4.340 0.005 0.000 0.292 186 R C -1.775 174.548 176.300 0.039 0.000 0.998 186 R CA -1.085 55.034 56.100 0.031 0.000 1.056 186 R CB 0.035 30.366 30.300 0.052 0.000 0.939 186 R HN 0.149 nan 8.270 nan 0.000 0.411 187 P HA -0.313 nan 4.420 nan 0.000 0.216 187 P C 0.474 177.807 177.300 0.055 0.000 1.167 187 P CA 1.676 64.801 63.100 0.041 0.000 0.933 187 P CB 0.184 31.907 31.700 0.037 0.000 0.793 188 K N -1.456 118.982 120.400 0.063 0.000 2.097 188 K HA -0.141 4.182 4.320 0.005 0.000 0.206 188 K C 2.031 178.698 176.600 0.112 0.000 1.049 188 K CA 1.055 57.391 56.287 0.081 0.000 0.933 188 K CB -0.851 31.689 32.500 0.068 0.000 0.717 188 K HN 0.048 nan 8.250 nan 0.000 0.442 189 L N 2.036 123.319 121.223 0.099 0.000 2.027 189 L HA -0.138 4.205 4.340 0.005 0.000 0.206 189 L C 2.233 179.168 176.870 0.108 0.000 1.074 189 L CA 1.795 56.709 54.840 0.123 0.000 0.745 189 L CB -0.497 41.626 42.059 0.106 0.000 0.898 189 L HN 0.027 nan 8.230 nan 0.000 0.433 190 K N -0.644 119.792 120.400 0.059 0.000 2.032 190 K HA -0.207 4.116 4.320 0.005 0.000 0.209 190 K C 1.951 178.569 176.600 0.030 0.000 1.048 190 K CA 1.581 57.884 56.287 0.026 0.000 0.927 190 K CB -0.238 32.274 32.500 0.019 0.000 0.712 190 K HN 0.428 nan 8.250 nan 0.000 0.441 191 A N 0.738 123.595 122.820 0.063 0.000 1.902 191 A HA -0.165 4.158 4.320 0.005 0.000 0.217 191 A C 2.007 179.642 177.584 0.085 0.000 1.181 191 A CA 1.422 53.498 52.037 0.065 0.000 0.623 191 A CB -0.830 18.218 19.000 0.079 0.000 0.818 191 A HN 0.547 nan 8.150 nan 0.000 0.443 192 F N 0.661 120.606 119.950 -0.008 0.000 2.102 192 F HA -0.125 4.405 4.527 0.005 0.000 0.298 192 F C 1.845 177.600 175.800 -0.075 0.000 1.105 192 F CA 1.672 59.672 58.000 0.001 0.000 1.239 192 F CB -0.318 38.699 39.000 0.029 0.000 0.991 192 F HN 0.130 nan 8.300 nan 0.000 0.474 193 L N -0.096 120.978 121.223 -0.248 0.000 2.191 193 L HA -0.182 4.161 4.340 0.005 0.000 0.212 193 L C 2.546 179.259 176.870 -0.263 0.000 1.103 193 L CA 1.114 55.628 54.840 -0.544 0.000 0.769 193 L CB -0.963 40.892 42.059 -0.340 0.000 0.908 193 L HN 0.303 nan 8.230 nan 0.000 0.438 194 A N -0.735 122.009 122.820 -0.125 0.000 2.132 194 A HA 0.037 4.360 4.320 0.005 0.000 0.213 194 A C 1.372 178.933 177.584 -0.037 0.000 1.154 194 A CA 0.426 52.438 52.037 -0.043 0.000 0.753 194 A CB -0.205 18.784 19.000 -0.018 0.000 0.826 194 A HN 0.413 nan 8.150 nan 0.000 0.469 195 S N -0.193 115.456 115.700 -0.085 0.000 2.585 195 S HA 0.295 4.769 4.470 0.005 0.000 0.273 195 S C -1.669 172.902 174.600 -0.047 0.000 1.339 195 S CA -0.721 57.441 58.200 -0.063 0.000 1.028 195 S CB 0.806 63.964 63.200 -0.071 0.000 0.906 195 S HN 0.055 nan 8.310 nan 0.000 0.528 196 P HA -0.152 nan 4.420 nan 0.000 0.218 196 P C 1.403 178.692 177.300 -0.017 0.000 1.148 196 P CA 1.537 64.628 63.100 -0.015 0.000 0.822 196 P CB -0.112 31.583 31.700 -0.009 0.000 0.784 197 E N -1.812 118.378 120.200 -0.016 0.000 2.338 197 E HA -0.226 4.127 4.350 0.005 0.000 0.197 197 E C 1.614 178.223 176.600 0.015 0.000 1.007 197 E CA 0.798 57.210 56.400 0.020 0.000 0.849 197 E CB -0.685 29.059 29.700 0.074 0.000 0.774 197 E HN 0.299 nan 8.360 nan 0.000 0.506 198 Y N 0.913 121.063 120.300 -0.250 0.000 2.265 198 Y HA 0.046 4.599 4.550 0.005 0.000 0.290 198 Y C 2.218 178.037 175.900 -0.136 0.000 1.137 198 Y CA 0.854 58.781 58.100 -0.289 0.000 1.147 198 Y CB -0.181 37.900 38.460 -0.632 0.000 1.104 198 Y HN -0.128 nan 8.280 nan 0.000 0.514 199 V N 1.699 121.626 119.914 0.020 0.000 2.380 199 V HA -0.318 3.805 4.120 0.005 0.000 0.251 199 V C 1.228 177.270 176.094 -0.087 0.000 1.063 199 V CA 2.211 64.494 62.300 -0.029 0.000 1.055 199 V CB -0.716 31.131 31.823 0.040 0.000 0.657 199 V HN 0.474 nan 8.190 nan 0.000 0.455 200 N N -0.167 118.495 118.700 -0.064 0.000 2.383 200 N HA 0.128 4.871 4.740 0.005 0.000 0.192 200 N C -0.112 175.363 175.510 -0.060 0.000 1.141 200 N CA 0.164 53.183 53.050 -0.051 0.000 0.851 200 N CB 0.185 38.657 38.487 -0.026 0.000 0.976 200 N HN 0.283 nan 8.380 nan 0.000 0.465 201 L N 2.181 123.344 121.223 -0.100 0.000 2.309 201 L HA 0.459 4.802 4.340 0.005 0.000 0.282 201 L C -1.985 174.816 176.870 -0.116 0.000 1.036 201 L CA -2.255 52.536 54.840 -0.081 0.000 0.806 201 L CB 1.429 43.451 42.059 -0.061 0.000 1.220 201 L HN -0.052 nan 8.230 nan 0.000 0.429 202 P HA 0.219 nan 4.420 nan 0.000 0.274 202 P C 1.040 178.300 177.300 -0.066 0.000 1.237 202 P CA -0.250 62.803 63.100 -0.079 0.000 0.793 202 P CB 1.196 32.856 31.700 -0.066 0.000 0.977 203 I N -0.363 120.172 120.570 -0.059 0.000 2.252 203 I HA -0.135 4.038 4.170 0.005 0.000 0.245 203 I C 1.184 177.336 176.117 0.057 0.000 1.102 203 I CA 1.456 62.751 61.300 -0.007 0.000 1.385 203 I CB -0.353 37.659 38.000 0.019 0.000 1.064 203 I HN 0.367 nan 8.210 nan 0.000 0.414 204 N N -0.265 118.438 118.700 0.005 0.000 2.545 204 N HA 0.279 5.022 4.740 0.005 0.000 0.289 204 N C 0.544 176.046 175.510 -0.013 0.000 1.279 204 N CA -0.115 52.947 53.050 0.019 0.000 0.824 204 N CB 1.252 39.633 38.487 -0.177 0.000 1.395 204 N HN -0.019 nan 8.380 nan 0.000 0.526 205 G N -0.433 108.411 108.800 0.074 0.000 3.042 205 G HA2 -0.104 3.859 3.960 0.005 0.000 0.212 205 G HA3 -0.104 3.859 3.960 0.005 0.000 0.212 205 G C 0.570 175.447 174.900 -0.037 0.000 1.166 205 G CA 0.002 45.103 45.100 0.002 0.000 0.767 205 G HN 0.615 nan 8.290 nan 0.000 0.546 206 N N -0.514 118.113 118.700 -0.121 0.000 2.234 206 N HA 0.204 4.948 4.740 0.005 0.000 0.227 206 N C 1.358 176.742 175.510 -0.210 0.000 1.151 206 N CA 0.037 52.995 53.050 -0.154 0.000 0.865 206 N CB 0.084 38.454 38.487 -0.195 0.000 1.066 206 N HN 0.245 nan 8.380 nan 0.000 0.515 207 G N 0.251 108.932 108.800 -0.199 0.000 2.168 207 G HA2 -0.324 3.639 3.960 0.005 0.000 0.263 207 G HA3 -0.324 3.639 3.960 0.005 0.000 0.263 207 G C -0.304 174.430 174.900 -0.276 0.000 0.977 207 G CA 0.518 45.501 45.100 -0.195 0.000 0.659 207 G HN 0.503 nan 8.290 nan 0.000 0.533 208 K N 0.268 120.430 120.400 -0.397 0.000 2.123 208 K HA 0.653 4.976 4.320 0.005 0.000 0.259 208 K C 0.428 176.759 176.600 -0.448 0.000 0.960 208 K CA -0.330 55.612 56.287 -0.574 0.000 0.872 208 K CB 1.369 33.345 32.500 -0.873 0.000 1.079 208 K HN 0.661 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.573 119.800 -0.379 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 209 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481