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 1aqx_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.123 177.300 -0.296 0.000 1.155 2 P CA 0.000 62.876 63.100 -0.374 0.000 0.800 2 P CB 0.000 31.512 31.700 -0.313 0.000 0.726 3 Y N 0.954 121.234 120.300 -0.034 0.000 2.403 3 Y HA 0.745 5.237 4.550 -0.097 0.000 0.323 3 Y C 0.922 176.700 175.900 -0.204 0.000 1.226 3 Y CA -0.434 57.535 58.100 -0.219 0.000 1.235 3 Y CB 1.090 39.505 38.460 -0.075 0.000 1.248 3 Y HN -0.254 nan 8.280 nan 0.000 0.489 4 T N 0.852 115.222 114.554 -0.307 0.000 2.894 4 T HA 0.639 4.930 4.350 -0.099 0.000 0.309 4 T C -1.500 173.041 174.700 -0.265 0.000 1.208 4 T CA -0.706 61.311 62.100 -0.139 0.000 1.016 4 T CB 1.902 70.693 68.868 -0.128 0.000 1.192 4 T HN 0.329 nan 8.240 nan 0.000 0.491 5 V N 2.187 122.121 119.914 0.035 0.000 2.686 5 V HA 0.607 4.668 4.120 -0.099 0.000 0.306 5 V C -0.628 175.524 176.094 0.096 0.000 1.065 5 V CA -0.693 61.668 62.300 0.102 0.000 0.894 5 V CB 2.068 34.023 31.823 0.219 0.000 1.004 5 V HN 0.777 nan 8.190 nan 0.000 0.424 6 V N 4.870 124.817 119.914 0.054 0.000 2.667 6 V HA 0.796 4.857 4.120 -0.099 0.000 0.308 6 V C -0.760 175.391 176.094 0.094 0.000 1.048 6 V CA -0.471 61.857 62.300 0.047 0.000 0.928 6 V CB 1.779 33.607 31.823 0.008 0.000 1.004 6 V HN 0.813 nan 8.190 nan 0.000 0.444 7 Y N 2.119 122.300 120.300 -0.199 0.000 3.010 7 Y HA 0.429 4.920 4.550 -0.098 0.000 0.399 7 Y C -1.407 174.247 175.900 -0.410 0.000 1.189 7 Y CA -1.825 56.068 58.100 -0.344 0.000 1.175 7 Y CB 0.657 39.062 38.460 -0.091 0.000 1.619 7 Y HN 0.483 nan 8.280 nan 0.000 0.459 8 F N 3.652 123.318 119.950 -0.474 0.000 2.368 8 F HA 0.507 4.974 4.527 -0.100 0.000 0.315 8 F C -1.681 173.992 175.800 -0.212 0.000 1.145 8 F CA -1.924 55.853 58.000 -0.372 0.000 1.095 8 F CB 0.192 38.865 39.000 -0.545 0.000 1.286 8 F HN 0.117 nan 8.300 nan 0.000 0.530 9 P HA 0.109 nan 4.420 nan 0.000 0.235 9 P C -0.882 176.443 177.300 0.041 0.000 1.765 9 P CA 0.338 63.478 63.100 0.067 0.000 1.034 9 P CB -0.293 31.439 31.700 0.054 0.000 1.984 10 V N -1.120 118.826 119.914 0.053 0.000 3.167 10 V HA 0.509 4.570 4.120 -0.099 0.000 0.310 10 V C 1.270 177.482 176.094 0.197 0.000 1.207 10 V CA -1.099 61.235 62.300 0.056 0.000 1.059 10 V CB 2.409 34.212 31.823 -0.033 0.000 1.079 10 V HN -0.048 nan 8.190 nan 0.000 0.446 11 R N -0.015 120.582 120.500 0.162 0.000 2.156 11 R HA 0.309 4.590 4.340 -0.099 0.000 0.207 11 R C 1.731 178.224 176.300 0.322 0.000 1.040 11 R CA 1.060 57.271 56.100 0.185 0.000 1.013 11 R CB -0.393 29.911 30.300 0.007 0.000 0.931 11 R HN 1.243 nan 8.270 nan 0.000 0.465 12 G N 1.367 110.379 108.800 0.354 0.000 2.832 12 G HA2 -0.395 3.506 3.960 -0.099 0.000 0.935 12 G HA3 -0.395 3.506 3.960 -0.099 0.000 0.935 12 G C 0.535 175.606 174.900 0.286 0.000 1.117 12 G CA 0.816 46.160 45.100 0.407 0.000 0.828 12 G HN 0.375 nan 8.290 nan 0.000 0.854 13 R N -0.964 119.692 120.500 0.260 0.000 2.346 13 R HA 0.101 4.382 4.340 -0.099 0.000 0.199 13 R C 1.675 177.863 176.300 -0.187 0.000 1.015 13 R CA 0.669 56.785 56.100 0.027 0.000 1.058 13 R CB -0.444 29.876 30.300 0.034 0.000 0.921 13 R HN 0.361 nan 8.270 nan 0.000 0.475 14 C N -1.271 117.868 119.300 -0.268 0.000 3.228 14 C HA 0.282 4.683 4.460 -0.099 0.000 0.290 14 C C 2.265 177.236 174.990 -0.031 0.000 1.301 14 C CA -0.283 58.558 59.018 -0.294 0.000 1.703 14 C CB 0.298 27.713 27.740 -0.542 0.000 2.141 14 C HN 0.488 nan 8.230 nan 0.000 0.656 15 A N 0.550 123.432 122.820 0.103 0.000 2.121 15 A HA 0.224 4.485 4.320 -0.099 0.000 0.218 15 A C 2.146 179.830 177.584 0.167 0.000 1.154 15 A CA 1.755 53.939 52.037 0.244 0.000 0.679 15 A CB -0.281 18.911 19.000 0.321 0.000 0.795 15 A HN 0.546 nan 8.150 nan 0.000 0.458 16 A N -0.140 122.710 122.820 0.050 0.000 2.044 16 A HA 0.273 4.534 4.320 -0.099 0.000 0.213 16 A C 1.855 179.366 177.584 -0.123 0.000 1.169 16 A CA 0.940 52.985 52.037 0.013 0.000 0.724 16 A CB -0.429 18.596 19.000 0.042 0.000 0.840 16 A HN 0.815 nan 8.150 nan 0.000 0.463 17 L N -2.850 118.251 121.223 -0.203 0.000 2.492 17 L HA 0.293 4.574 4.340 -0.099 0.000 0.223 17 L C 1.816 178.371 176.870 -0.526 0.000 1.132 17 L CA 1.066 55.684 54.840 -0.370 0.000 0.850 17 L CB -0.327 41.481 42.059 -0.417 0.000 0.966 17 L HN 0.068 nan 8.230 nan 0.000 0.454 18 R N -0.676 119.574 120.500 -0.417 0.000 2.210 18 R HA 0.247 4.528 4.340 -0.099 0.000 0.203 18 R C 2.057 177.896 176.300 -0.768 0.000 1.010 18 R CA 0.651 56.382 56.100 -0.614 0.000 1.008 18 R CB -0.170 30.095 30.300 -0.059 0.000 0.923 18 R HN 0.343 nan 8.270 nan 0.000 0.469 19 M N 0.225 119.525 119.600 -0.501 0.000 2.388 19 M HA -0.009 4.412 4.480 -0.099 0.000 0.265 19 M C 1.977 177.842 176.300 -0.725 0.000 1.088 19 M CA 1.133 56.146 55.300 -0.477 0.000 1.134 19 M CB 0.179 32.693 32.600 -0.144 0.000 1.384 19 M HN 0.238 nan 8.290 nan 0.000 0.447 20 L N -0.327 120.316 121.223 -0.966 0.000 2.249 20 L HA -0.037 4.244 4.340 -0.099 0.000 0.207 20 L C 1.809 178.267 176.870 -0.688 0.000 1.090 20 L CA 0.805 54.881 54.840 -1.274 0.000 0.802 20 L CB 0.013 41.384 42.059 -1.146 0.000 0.947 20 L HN 0.206 nan 8.230 nan 0.000 0.453 21 L N 0.279 121.107 121.223 -0.658 0.000 2.179 21 L HA -0.001 4.280 4.340 -0.099 0.000 0.208 21 L C 2.741 179.461 176.870 -0.250 0.000 1.096 21 L CA 0.964 55.509 54.840 -0.492 0.000 0.779 21 L CB -0.489 41.061 42.059 -0.848 0.000 0.922 21 L HN 0.345 nan 8.230 nan 0.000 0.443 22 A N -0.894 121.716 122.820 -0.350 0.000 2.072 22 A HA -0.175 4.086 4.320 -0.099 0.000 0.216 22 A C 1.820 179.333 177.584 -0.119 0.000 1.156 22 A CA 1.536 53.493 52.037 -0.132 0.000 0.701 22 A CB -0.244 18.481 19.000 -0.458 0.000 0.816 22 A HN 0.399 nan 8.150 nan 0.000 0.458 23 D N -1.939 118.342 120.400 -0.199 0.000 2.366 23 D HA -0.008 4.573 4.640 -0.099 0.000 0.205 23 D C 1.726 177.998 176.300 -0.046 0.000 1.022 23 D CA 0.416 54.366 54.000 -0.083 0.000 0.868 23 D CB 0.038 40.812 40.800 -0.043 0.000 0.953 23 D HN 0.101 nan 8.370 nan 0.000 0.514 24 Q N -0.059 119.684 119.800 -0.096 0.000 2.451 24 Q HA 0.225 4.506 4.340 -0.099 0.000 0.206 24 Q C 1.284 177.283 176.000 -0.000 0.000 0.947 24 Q CA 0.910 56.687 55.803 -0.044 0.000 0.937 24 Q CB 0.220 28.909 28.738 -0.082 0.000 1.025 24 Q HN 0.399 nan 8.270 nan 0.000 0.511 25 G N 0.278 109.085 108.800 0.012 0.000 2.132 25 G HA2 -0.199 3.702 3.960 -0.099 0.000 0.228 25 G HA3 -0.199 3.702 3.960 -0.099 0.000 0.228 25 G C 0.141 175.075 174.900 0.058 0.000 1.000 25 G CA 0.112 45.233 45.100 0.035 0.000 0.693 25 G HN 0.226 nan 8.290 nan 0.000 0.515 26 Q N -0.432 119.420 119.800 0.087 0.000 2.199 26 Q HA 0.835 5.116 4.340 -0.099 0.000 0.205 26 Q C -0.067 176.075 176.000 0.237 0.000 1.001 26 Q CA -0.391 55.507 55.803 0.158 0.000 1.019 26 Q CB 1.606 30.474 28.738 0.217 0.000 1.132 26 Q HN 0.275 nan 8.270 nan 0.000 0.530 27 S N -0.901 114.989 115.700 0.317 0.000 2.550 27 S HA 0.712 5.123 4.470 -0.099 0.000 0.270 27 S C -2.049 172.842 174.600 0.485 0.000 1.145 27 S CA -0.735 57.663 58.200 0.330 0.000 0.852 27 S CB 1.029 64.278 63.200 0.081 0.000 1.119 27 S HN 0.598 nan 8.310 nan 0.000 0.465 28 W N 1.991 123.329 121.300 0.063 0.000 3.066 28 W HA 0.701 5.303 4.660 -0.096 0.000 0.330 28 W C -1.758 174.780 176.519 0.031 0.000 1.253 28 W CA -0.773 56.619 57.345 0.078 0.000 1.187 28 W CB 0.600 30.178 29.460 0.197 0.000 1.434 28 W HN 0.547 nan 8.180 nan 0.000 0.572 29 K N 1.196 121.635 120.400 0.065 0.000 2.139 29 K HA 0.410 4.671 4.320 -0.099 0.000 0.243 29 K C -0.648 175.991 176.600 0.064 0.000 0.983 29 K CA -0.471 55.779 56.287 -0.061 0.000 0.890 29 K CB 1.543 34.030 32.500 -0.021 0.000 1.090 29 K HN 0.598 nan 8.250 nan 0.000 0.445 30 E N 1.356 121.565 120.200 0.015 0.000 2.277 30 E HA 0.230 4.521 4.350 -0.099 0.000 0.266 30 E C -1.136 175.507 176.600 0.072 0.000 0.901 30 E CA -0.682 55.792 56.400 0.123 0.000 0.782 30 E CB 2.269 32.046 29.700 0.128 0.000 1.228 30 E HN 0.480 nan 8.360 nan 0.000 0.424 31 E N 0.513 120.765 120.200 0.086 0.000 2.343 31 E HA 0.554 4.845 4.350 -0.099 0.000 0.270 31 E C -1.722 174.917 176.600 0.066 0.000 0.895 31 E CA -0.861 55.572 56.400 0.055 0.000 0.767 31 E CB 1.768 31.490 29.700 0.037 0.000 1.248 31 E HN 0.174 nan 8.360 nan 0.000 0.440 32 V N 2.241 122.186 119.914 0.051 0.000 3.007 32 V HA 0.587 4.648 4.120 -0.099 0.000 0.311 32 V C -0.829 175.287 176.094 0.036 0.000 1.120 32 V CA -0.954 61.373 62.300 0.046 0.000 0.980 32 V CB 2.144 34.003 31.823 0.060 0.000 1.033 32 V HN 0.592 nan 8.190 nan 0.000 0.429 33 V N 1.766 121.680 119.914 -0.001 0.000 2.495 33 V HA 0.518 4.579 4.120 -0.099 0.000 0.298 33 V C 0.378 176.550 176.094 0.130 0.000 1.031 33 V CA -0.428 61.904 62.300 0.054 0.000 0.871 33 V CB 1.938 33.749 31.823 -0.020 0.000 0.988 33 V HN 1.037 nan 8.190 nan 0.000 0.432 34 T N 2.241 116.894 114.554 0.164 0.000 2.788 34 T HA 0.186 4.476 4.350 -0.099 0.000 0.280 34 T C 1.248 176.085 174.700 0.228 0.000 0.984 34 T CA -0.072 62.123 62.100 0.159 0.000 0.972 34 T CB 1.620 70.554 68.868 0.111 0.000 1.039 34 T HN 0.491 nan 8.240 nan 0.000 0.530 35 V N 0.738 120.743 119.914 0.152 0.000 2.970 35 V HA -0.079 3.982 4.120 -0.099 0.000 0.260 35 V C 2.047 178.230 176.094 0.149 0.000 1.100 35 V CA 1.849 64.223 62.300 0.124 0.000 1.122 35 V CB -0.912 30.937 31.823 0.043 0.000 0.721 35 V HN 0.903 nan 8.190 nan 0.000 0.483 36 E N -1.738 118.547 120.200 0.141 0.000 2.447 36 E HA -0.018 4.272 4.350 -0.099 0.000 0.204 36 E C 1.757 178.442 176.600 0.142 0.000 0.977 36 E CA 0.846 57.320 56.400 0.122 0.000 0.950 36 E CB -0.289 29.457 29.700 0.076 0.000 0.975 36 E HN 0.506 nan 8.360 nan 0.000 0.496 37 T N 0.443 115.104 114.554 0.179 0.000 3.085 37 T HA -0.045 4.245 4.350 -0.099 0.000 0.263 37 T C 0.748 175.576 174.700 0.212 0.000 1.127 37 T CA 0.539 62.735 62.100 0.160 0.000 1.103 37 T CB -0.215 68.746 68.868 0.155 0.000 0.921 37 T HN 0.344 nan 8.240 nan 0.000 0.510 38 W N 1.055 122.430 121.300 0.126 0.000 3.177 38 W HA 0.231 4.832 4.660 -0.098 0.000 0.309 38 W C 1.165 177.747 176.519 0.105 0.000 1.224 38 W CA -0.046 57.396 57.345 0.162 0.000 1.718 38 W CB 0.214 29.887 29.460 0.356 0.000 1.078 38 W HN 0.231 nan 8.180 nan 0.000 0.618 39 Q N 0.478 120.405 119.800 0.212 0.000 2.403 39 Q HA -0.014 4.267 4.340 -0.099 0.000 0.203 39 Q C 0.877 176.896 176.000 0.031 0.000 0.932 39 Q CA 0.650 56.523 55.803 0.116 0.000 0.945 39 Q CB 0.399 29.199 28.738 0.103 0.000 1.045 39 Q HN -0.009 nan 8.270 nan 0.000 0.511 40 E N -2.007 118.192 120.200 -0.001 0.000 2.446 40 E HA 0.293 4.584 4.350 -0.099 0.000 0.251 40 E C 0.305 176.829 176.600 -0.126 0.000 1.087 40 E CA -0.200 56.176 56.400 -0.041 0.000 0.937 40 E CB 1.215 30.902 29.700 -0.022 0.000 1.254 40 E HN 0.159 nan 8.360 nan 0.000 0.479 41 G N -0.356 108.369 108.800 -0.124 0.000 2.921 41 G HA2 -0.137 3.764 3.960 -0.099 0.000 0.213 41 G HA3 -0.137 3.764 3.960 -0.099 0.000 0.213 41 G C 1.137 175.920 174.900 -0.196 0.000 1.143 41 G CA 0.633 45.626 45.100 -0.177 0.000 0.764 41 G HN 0.443 nan 8.290 nan 0.000 0.542 42 S N -0.253 115.364 115.700 -0.138 0.000 2.547 42 S HA -0.059 4.352 4.470 -0.099 0.000 0.255 42 S C 1.501 176.022 174.600 -0.131 0.000 0.977 42 S CA 1.397 59.535 58.200 -0.102 0.000 0.960 42 S CB -0.022 63.147 63.200 -0.052 0.000 0.746 42 S HN 0.234 nan 8.310 nan 0.000 0.532 43 L N -1.012 120.049 121.223 -0.270 0.000 4.194 43 L HA 0.462 4.743 4.340 -0.099 0.000 0.409 43 L C 1.232 177.706 176.870 -0.660 0.000 1.084 43 L CA 0.440 55.093 54.840 -0.311 0.000 1.510 43 L CB -0.324 41.643 42.059 -0.153 0.000 1.780 43 L HN 0.230 nan 8.230 nan 0.000 0.634 44 K N -0.187 119.676 120.400 -0.894 0.000 2.400 44 K HA 0.270 4.531 4.320 -0.099 0.000 0.194 44 K C 1.323 177.746 176.600 -0.294 0.000 1.033 44 K CA 0.968 56.726 56.287 -0.882 0.000 1.021 44 K CB 0.385 32.347 32.500 -0.897 0.000 0.808 44 K HN 0.280 nan 8.250 nan 0.000 0.505 45 A N 0.145 122.830 122.820 -0.225 0.000 2.288 45 A HA 0.038 4.299 4.320 -0.099 0.000 0.216 45 A C 1.663 179.196 177.584 -0.084 0.000 1.199 45 A CA 0.447 52.413 52.037 -0.119 0.000 0.891 45 A CB 0.063 19.000 19.000 -0.105 0.000 0.923 45 A HN 0.321 nan 8.150 nan 0.000 0.500 46 S N -1.133 114.522 115.700 -0.075 0.000 2.528 46 S HA 0.044 4.454 4.470 -0.099 0.000 0.219 46 S C 0.627 175.259 174.600 0.053 0.000 0.985 46 S CA 0.227 58.419 58.200 -0.014 0.000 0.914 46 S CB -0.777 62.423 63.200 0.001 0.000 0.776 46 S HN 0.448 nan 8.310 nan 0.000 0.526 47 C N 1.915 121.258 119.300 0.073 0.000 2.401 47 C HA 0.491 4.892 4.460 -0.099 0.000 0.365 47 C C 1.648 176.493 174.990 -0.242 0.000 1.250 47 C CA -0.806 58.306 59.018 0.158 0.000 2.131 47 C CB 0.647 28.666 27.740 0.465 0.000 2.445 47 C HN 0.627 nan 8.230 nan 0.000 0.550 48 L N 1.799 122.485 121.223 -0.895 0.000 2.353 48 L HA -0.062 4.218 4.340 -0.099 0.000 0.220 48 L C 0.695 177.068 176.870 -0.828 0.000 1.133 48 L CA 2.113 56.381 54.840 -0.953 0.000 0.798 48 L CB -0.512 40.715 42.059 -1.386 0.000 0.922 48 L HN 0.823 nan 8.230 nan 0.000 0.445 49 Y N -1.416 118.775 120.300 -0.182 0.000 2.728 49 Y HA 0.465 4.958 4.550 -0.096 0.000 0.256 49 Y C 1.515 177.470 175.900 0.092 0.000 1.112 49 Y CA -0.375 57.713 58.100 -0.020 0.000 1.240 49 Y CB 0.245 38.715 38.460 0.016 0.000 1.337 49 Y HN -0.003 nan 8.280 nan 0.000 0.559 50 G N 0.760 109.702 108.800 0.236 0.000 2.147 50 G HA2 -0.206 3.695 3.960 -0.099 0.000 0.244 50 G HA3 -0.206 3.695 3.960 -0.099 0.000 0.244 50 G C -0.078 175.209 174.900 0.645 0.000 1.005 50 G CA 0.353 45.643 45.100 0.317 0.000 0.713 50 G HN 0.316 nan 8.290 nan 0.000 0.515 51 Q N -1.285 118.887 119.800 0.621 0.000 2.615 51 Q HA 0.821 5.102 4.340 -0.099 0.000 0.298 51 Q C -0.462 175.817 176.000 0.465 0.000 1.023 51 Q CA -0.945 55.188 55.803 0.550 0.000 0.768 51 Q CB 2.058 31.010 28.738 0.356 0.000 1.500 51 Q HN 0.257 nan 8.270 nan 0.000 0.441 52 L N 0.959 122.298 121.223 0.194 0.000 2.309 52 L HA 0.570 4.850 4.340 -0.099 0.000 0.261 52 L C -2.283 174.727 176.870 0.234 0.000 1.021 52 L CA -2.223 52.698 54.840 0.135 0.000 0.823 52 L CB 2.155 44.121 42.059 -0.155 0.000 1.366 52 L HN 0.424 nan 8.230 nan 0.000 0.423 53 P HA 0.034 nan 4.420 nan 0.000 0.269 53 P C -1.365 175.885 177.300 -0.083 0.000 1.211 53 P CA 0.005 63.042 63.100 -0.104 0.000 0.781 53 P CB 0.830 32.339 31.700 -0.318 0.000 0.877 54 K N 1.049 121.383 120.400 -0.111 0.000 2.435 54 K HA 0.577 4.838 4.320 -0.099 0.000 0.251 54 K C -1.878 174.693 176.600 -0.049 0.000 0.954 54 K CA -0.667 55.460 56.287 -0.266 0.000 0.820 54 K CB 1.590 33.921 32.500 -0.283 0.000 1.292 54 K HN 0.327 nan 8.250 nan 0.000 0.436 55 F N 1.080 120.871 119.950 -0.266 0.000 2.629 55 F HA 0.425 4.894 4.527 -0.096 0.000 0.316 55 F C -1.223 174.531 175.800 -0.077 0.000 1.081 55 F CA -0.351 57.565 58.000 -0.140 0.000 0.954 55 F CB 2.449 41.365 39.000 -0.141 0.000 1.337 55 F HN 0.522 nan 8.300 nan 0.000 0.474 56 Q N 1.571 121.082 119.800 -0.481 0.000 2.379 56 Q HA 0.331 4.612 4.340 -0.099 0.000 0.278 56 Q C -1.603 174.291 176.000 -0.177 0.000 1.068 56 Q CA -0.307 55.369 55.803 -0.212 0.000 0.816 56 Q CB 2.095 30.722 28.738 -0.185 0.000 1.387 56 Q HN 0.633 nan 8.270 nan 0.000 0.413 57 D N 1.075 121.526 120.400 0.085 0.000 2.636 57 D HA 0.456 5.036 4.640 -0.099 0.000 0.270 57 D C 0.455 176.825 176.300 0.116 0.000 1.430 57 D CA 0.911 55.059 54.000 0.246 0.000 0.796 57 D CB 0.624 41.694 40.800 0.450 0.000 1.117 57 D HN 0.703 nan 8.370 nan 0.000 0.480 58 G N 1.055 109.877 108.800 0.037 0.000 2.780 58 G HA2 -0.257 3.644 3.960 -0.099 0.000 0.237 58 G HA3 -0.257 3.644 3.960 -0.099 0.000 0.237 58 G C 0.590 175.499 174.900 0.015 0.000 1.965 58 G CA 0.189 45.296 45.100 0.012 0.000 1.577 58 G HN 0.328 nan 8.290 nan 0.000 0.543 59 D N 0.861 121.279 120.400 0.031 0.000 2.379 59 D HA 0.329 4.910 4.640 -0.099 0.000 0.208 59 D C 0.984 177.303 176.300 0.033 0.000 1.065 59 D CA 0.183 54.198 54.000 0.026 0.000 0.848 59 D CB 1.085 41.900 40.800 0.025 0.000 0.949 59 D HN 0.446 nan 8.370 nan 0.000 0.509 60 L N 0.969 122.221 121.223 0.048 0.000 2.358 60 L HA 0.513 4.794 4.340 -0.099 0.000 0.268 60 L C -0.548 176.351 176.870 0.049 0.000 1.032 60 L CA 0.208 55.076 54.840 0.048 0.000 0.805 60 L CB 2.116 44.208 42.059 0.056 0.000 1.253 60 L HN -0.202 nan 8.230 nan 0.000 0.452 61 T N 2.809 117.391 114.554 0.047 0.000 2.841 61 T HA 0.780 5.071 4.350 -0.099 0.000 0.296 61 T C -1.216 173.518 174.700 0.056 0.000 1.166 61 T CA -0.573 61.554 62.100 0.046 0.000 1.007 61 T CB 1.571 70.479 68.868 0.066 0.000 1.253 61 T HN 0.539 nan 8.240 nan 0.000 0.511 62 L N 0.200 121.433 121.223 0.016 0.000 2.775 62 L HA 0.610 4.891 4.340 -0.099 0.000 0.263 62 L C -1.763 175.043 176.870 -0.106 0.000 1.017 62 L CA -1.033 53.833 54.840 0.044 0.000 0.891 62 L CB 1.906 43.963 42.059 -0.004 0.000 1.482 62 L HN 0.651 nan 8.230 nan 0.000 0.410 63 Y N -0.619 119.728 120.300 0.078 0.000 2.698 63 Y HA 0.611 5.101 4.550 -0.100 0.000 0.332 63 Y C -0.760 175.191 175.900 0.084 0.000 1.119 63 Y CA -0.589 57.585 58.100 0.124 0.000 1.109 63 Y CB 1.309 39.899 38.460 0.217 0.000 1.308 63 Y HN 0.467 nan 8.280 nan 0.000 0.499 64 Q N -0.583 119.370 119.800 0.254 0.000 3.209 64 Q HA -0.131 4.150 4.340 -0.099 0.000 0.030 64 Q C 0.534 176.534 176.000 -0.001 0.000 1.696 64 Q CA 0.673 56.537 55.803 0.103 0.000 0.251 64 Q CB -0.958 27.832 28.738 0.086 0.000 0.583 64 Q HN 0.911 nan 8.270 nan 0.000 0.322 65 S N 1.592 117.276 115.700 -0.027 0.000 2.447 65 S HA -0.122 4.289 4.470 -0.099 0.000 0.233 65 S C 1.200 175.739 174.600 -0.101 0.000 1.006 65 S CA 1.649 59.797 58.200 -0.087 0.000 0.957 65 S CB 0.014 63.178 63.200 -0.060 0.000 0.773 65 S HN 0.621 nan 8.310 nan 0.000 0.507 66 N N 0.427 119.091 118.700 -0.059 0.000 2.405 66 N HA 0.069 4.750 4.740 -0.099 0.000 0.175 66 N C 1.407 176.827 175.510 -0.150 0.000 1.051 66 N CA 0.747 53.755 53.050 -0.071 0.000 0.899 66 N CB -0.039 38.458 38.487 0.016 0.000 1.000 66 N HN 0.164 nan 8.380 nan 0.000 0.451 67 T N 0.712 115.205 114.554 -0.103 0.000 2.951 67 T HA 0.067 4.358 4.350 -0.099 0.000 0.268 67 T C 1.662 176.257 174.700 -0.175 0.000 1.073 67 T CA 0.751 62.791 62.100 -0.101 0.000 1.134 67 T CB -0.052 68.800 68.868 -0.027 0.000 0.884 67 T HN 0.226 nan 8.240 nan 0.000 0.479 68 I N -0.096 120.322 120.570 -0.252 0.000 2.852 68 I HA 0.092 4.203 4.170 -0.099 0.000 0.264 68 I C 2.050 177.872 176.117 -0.492 0.000 1.179 68 I CA 0.666 61.710 61.300 -0.426 0.000 1.480 68 I CB -0.198 37.435 38.000 -0.612 0.000 1.111 68 I HN 0.152 nan 8.210 nan 0.000 0.441 69 L N 0.573 121.533 121.223 -0.438 0.000 2.240 69 L HA -0.014 4.267 4.340 -0.099 0.000 0.211 69 L C 2.478 178.737 176.870 -1.019 0.000 1.106 69 L CA 1.039 55.565 54.840 -0.523 0.000 0.793 69 L CB -0.155 41.771 42.059 -0.221 0.000 0.927 69 L HN 0.169 nan 8.230 nan 0.000 0.446 70 R N -1.943 117.993 120.500 -0.939 0.000 2.280 70 R HA -0.072 4.209 4.340 -0.099 0.000 0.195 70 R C 1.843 177.893 176.300 -0.416 0.000 0.935 70 R CA 0.192 55.676 56.100 -1.027 0.000 1.033 70 R CB 0.016 29.975 30.300 -0.568 0.000 0.964 70 R HN 0.280 nan 8.270 nan 0.000 0.489 71 H N 0.160 118.985 119.070 -0.408 0.000 2.497 71 H HA 0.130 4.626 4.556 -0.100 0.000 0.282 71 H C 1.417 176.602 175.328 -0.238 0.000 1.003 71 H CA 0.978 56.879 56.048 -0.245 0.000 1.307 71 H CB 0.279 29.899 29.762 -0.238 0.000 1.437 71 H HN 0.026 nan 8.280 nan 0.000 0.544 72 L N -0.716 120.202 121.223 -0.510 0.000 2.585 72 L HA 0.251 4.532 4.340 -0.099 0.000 0.226 72 L C 2.342 179.026 176.870 -0.310 0.000 1.113 72 L CA 0.604 55.144 54.840 -0.500 0.000 0.876 72 L CB 0.335 42.056 42.059 -0.563 0.000 1.072 72 L HN 0.424 nan 8.230 nan 0.000 0.468 73 G N -0.818 107.799 108.800 -0.305 0.000 2.459 73 G HA2 -0.148 3.753 3.960 -0.099 0.000 0.213 73 G HA3 -0.148 3.753 3.960 -0.099 0.000 0.213 73 G C 1.684 176.588 174.900 0.007 0.000 1.155 73 G CA -0.026 44.984 45.100 -0.151 0.000 0.811 73 G HN 0.143 nan 8.290 nan 0.000 0.534 74 R N 0.431 120.958 120.500 0.044 0.000 2.093 74 R HA -0.048 4.233 4.340 -0.099 0.000 0.224 74 R C 2.520 178.831 176.300 0.019 0.000 1.101 74 R CA 1.735 57.924 56.100 0.148 0.000 0.979 74 R CB -0.261 30.157 30.300 0.196 0.000 0.877 74 R HN 0.434 nan 8.270 nan 0.000 0.441 75 T N -2.519 111.981 114.554 -0.090 0.000 3.129 75 T HA 0.157 4.448 4.350 -0.099 0.000 0.251 75 T C 1.291 175.961 174.700 -0.051 0.000 1.117 75 T CA 0.133 62.181 62.100 -0.086 0.000 1.034 75 T CB 0.245 69.001 68.868 -0.187 0.000 0.968 75 T HN 0.168 nan 8.240 nan 0.000 0.526 76 L N 0.026 121.220 121.223 -0.048 0.000 3.298 76 L HA 0.445 4.726 4.340 -0.099 0.000 0.296 76 L C 1.490 178.361 176.870 0.000 0.000 1.237 76 L CA -0.095 54.731 54.840 -0.024 0.000 1.038 76 L CB 0.354 42.383 42.059 -0.050 0.000 1.423 76 L HN 0.441 nan 8.230 nan 0.000 0.605 77 G N 1.135 109.949 108.800 0.022 0.000 2.198 77 G HA2 -0.283 3.617 3.960 -0.099 0.000 0.260 77 G HA3 -0.283 3.617 3.960 -0.099 0.000 0.260 77 G C 0.262 175.191 174.900 0.047 0.000 1.025 77 G CA 0.150 45.274 45.100 0.041 0.000 0.769 77 G HN 0.191 nan 8.290 nan 0.000 0.507 78 L N -0.784 120.478 121.223 0.064 0.000 2.741 78 L HA 0.436 4.716 4.340 -0.099 0.000 0.237 78 L C 1.254 178.211 176.870 0.145 0.000 1.178 78 L CA -0.442 54.441 54.840 0.071 0.000 0.973 78 L CB -0.364 41.742 42.059 0.079 0.000 1.255 78 L HN 0.342 nan 8.230 nan 0.000 0.498 79 Y N 0.074 120.423 120.300 0.082 0.000 2.524 79 Y HA 0.552 5.040 4.550 -0.103 0.000 0.266 79 Y C 1.262 177.206 175.900 0.073 0.000 1.180 79 Y CA -0.443 57.733 58.100 0.127 0.000 1.244 79 Y CB 0.151 38.661 38.460 0.083 0.000 1.125 79 Y HN 0.180 nan 8.280 nan 0.000 0.524 80 G N 0.844 109.775 108.800 0.218 0.000 2.422 80 G HA2 -0.196 3.705 3.960 -0.099 0.000 0.607 80 G HA3 -0.196 3.705 3.960 -0.099 0.000 0.607 80 G C 0.281 175.226 174.900 0.076 0.000 1.270 80 G CA -0.207 44.971 45.100 0.130 0.000 0.992 80 G HN 0.302 nan 8.290 nan 0.000 0.499 81 K N -0.671 119.757 120.400 0.046 0.000 2.412 81 K HA 0.474 4.735 4.320 -0.099 0.000 0.202 81 K C 0.324 176.931 176.600 0.013 0.000 1.102 81 K CA 1.176 57.478 56.287 0.026 0.000 1.027 81 K CB 0.602 33.114 32.500 0.021 0.000 0.931 81 K HN 0.856 nan 8.250 nan 0.000 0.557 82 D N -0.793 119.612 120.400 0.010 0.000 2.759 82 D HA 0.020 4.601 4.640 -0.099 0.000 0.321 82 D C 0.263 176.550 176.300 -0.022 0.000 1.267 82 D CA -0.729 53.266 54.000 -0.008 0.000 0.933 82 D CB 0.661 41.460 40.800 -0.002 0.000 1.431 82 D HN -0.131 nan 8.370 nan 0.000 0.504 83 Q N -1.234 118.548 119.800 -0.031 0.000 2.291 83 Q HA -0.076 4.205 4.340 -0.099 0.000 0.206 83 Q C 1.329 177.317 176.000 -0.020 0.000 0.976 83 Q CA 1.821 57.599 55.803 -0.042 0.000 0.875 83 Q CB 0.027 28.744 28.738 -0.035 0.000 0.927 83 Q HN 0.410 nan 8.270 nan 0.000 0.450 84 Q N -1.130 118.668 119.800 -0.004 0.000 2.392 84 Q HA 0.046 4.327 4.340 -0.099 0.000 0.219 84 Q C 1.165 177.179 176.000 0.022 0.000 0.895 84 Q CA 0.422 56.229 55.803 0.007 0.000 0.929 84 Q CB 0.577 29.317 28.738 0.005 0.000 1.077 84 Q HN 0.301 nan 8.270 nan 0.000 0.532 85 E N 0.226 120.443 120.200 0.029 0.000 2.216 85 E HA 0.006 4.297 4.350 -0.099 0.000 0.192 85 E C 1.234 177.886 176.600 0.087 0.000 0.988 85 E CA 0.699 57.127 56.400 0.047 0.000 0.834 85 E CB 0.129 29.857 29.700 0.046 0.000 0.772 85 E HN 0.287 nan 8.360 nan 0.000 0.479 86 A N 0.606 123.479 122.820 0.088 0.000 2.238 86 A HA 0.229 4.490 4.320 -0.099 0.000 0.208 86 A C 1.914 179.600 177.584 0.171 0.000 1.177 86 A CA 0.904 53.041 52.037 0.168 0.000 0.804 86 A CB 0.002 18.954 19.000 -0.080 0.000 0.823 86 A HN 0.226 nan 8.150 nan 0.000 0.482 87 A N -0.917 121.959 122.820 0.094 0.000 2.055 87 A HA 0.388 4.649 4.320 -0.099 0.000 0.205 87 A C 1.652 179.277 177.584 0.067 0.000 1.235 87 A CA 0.338 52.422 52.037 0.078 0.000 0.822 87 A CB -0.118 18.904 19.000 0.036 0.000 0.903 87 A HN 0.364 nan 8.150 nan 0.000 0.473 88 L N -0.666 120.588 121.223 0.052 0.000 2.509 88 L HA 0.092 4.373 4.340 -0.099 0.000 0.222 88 L C 1.852 178.731 176.870 0.016 0.000 1.123 88 L CA 0.216 55.069 54.840 0.023 0.000 0.856 88 L CB 0.363 42.428 42.059 0.011 0.000 0.985 88 L HN 0.215 nan 8.230 nan 0.000 0.456 89 V N -0.935 119.010 119.914 0.051 0.000 3.506 89 V HA -0.053 4.007 4.120 -0.099 0.000 0.263 89 V C 1.413 177.491 176.094 -0.026 0.000 1.203 89 V CA 1.121 63.415 62.300 -0.010 0.000 1.133 89 V CB 0.241 32.104 31.823 0.067 0.000 0.802 89 V HN 0.316 nan 8.190 nan 0.000 0.459 90 D N -0.948 119.517 120.400 0.109 0.000 2.366 90 D HA 0.032 4.612 4.640 -0.099 0.000 0.205 90 D C 1.827 178.172 176.300 0.074 0.000 1.022 90 D CA 0.461 54.554 54.000 0.155 0.000 0.868 90 D CB 0.420 41.362 40.800 0.238 0.000 0.953 90 D HN 0.416 nan 8.370 nan 0.000 0.514 91 M N -0.440 119.181 119.600 0.035 0.000 2.334 91 M HA -0.031 4.390 4.480 -0.099 0.000 0.266 91 M C 1.443 177.737 176.300 -0.010 0.000 1.082 91 M CA 0.997 56.301 55.300 0.008 0.000 1.141 91 M CB 0.283 32.877 32.600 -0.010 0.000 1.380 91 M HN -0.224 nan 8.290 nan 0.000 0.440 92 V N 1.068 120.973 119.914 -0.016 0.000 2.548 92 V HA -0.198 3.863 4.120 -0.099 0.000 0.249 92 V C 2.214 178.353 176.094 0.075 0.000 1.055 92 V CA 1.802 64.120 62.300 0.030 0.000 1.065 92 V CB -0.872 30.953 31.823 0.003 0.000 0.681 92 V HN 0.639 nan 8.190 nan 0.000 0.462 93 N N 0.115 118.804 118.700 -0.018 0.000 2.270 93 N HA -0.141 4.540 4.740 -0.099 0.000 0.181 93 N C 1.183 176.741 175.510 0.079 0.000 1.016 93 N CA 1.398 54.446 53.050 -0.003 0.000 0.870 93 N CB 0.129 38.588 38.487 -0.046 0.000 0.979 93 N HN 0.485 nan 8.380 nan 0.000 0.431 94 D N -0.531 119.915 120.400 0.076 0.000 2.277 94 D HA 0.000 4.581 4.640 -0.099 0.000 0.208 94 D C 1.753 178.102 176.300 0.081 0.000 0.962 94 D CA 0.563 54.608 54.000 0.077 0.000 0.865 94 D CB -0.540 40.294 40.800 0.058 0.000 0.939 94 D HN 0.313 nan 8.370 nan 0.000 0.510 95 G N 0.421 109.274 108.800 0.088 0.000 2.426 95 G HA2 -0.120 3.781 3.960 -0.099 0.000 0.214 95 G HA3 -0.120 3.781 3.960 -0.099 0.000 0.214 95 G C 1.685 176.757 174.900 0.286 0.000 1.156 95 G CA 0.060 45.221 45.100 0.101 0.000 0.802 95 G HN 0.208 nan 8.290 nan 0.000 0.534 96 V N 0.871 120.982 119.914 0.327 0.000 2.626 96 V HA -0.064 3.997 4.120 -0.099 0.000 0.252 96 V C 2.502 178.676 176.094 0.133 0.000 1.067 96 V CA 2.164 64.589 62.300 0.209 0.000 1.081 96 V CB 0.319 32.176 31.823 0.057 0.000 0.686 96 V HN 0.556 nan 8.190 nan 0.000 0.468 97 E N -0.545 119.732 120.200 0.128 0.000 2.474 97 E HA -0.093 4.198 4.350 -0.099 0.000 0.194 97 E C 1.437 178.109 176.600 0.120 0.000 1.041 97 E CA 0.711 57.178 56.400 0.112 0.000 0.874 97 E CB -0.016 29.740 29.700 0.094 0.000 0.914 97 E HN 0.490 nan 8.360 nan 0.000 0.498 98 D N -0.774 119.704 120.400 0.130 0.000 2.301 98 D HA 0.002 4.583 4.640 -0.099 0.000 0.206 98 D C 1.303 177.697 176.300 0.156 0.000 0.979 98 D CA 0.349 54.422 54.000 0.121 0.000 0.874 98 D CB 0.233 41.089 40.800 0.092 0.000 0.968 98 D HN 0.275 nan 8.370 nan 0.000 0.510 99 L N 0.055 121.393 121.223 0.192 0.000 2.509 99 L HA 0.229 4.510 4.340 -0.099 0.000 0.222 99 L C 1.671 178.732 176.870 0.319 0.000 1.123 99 L CA 0.988 55.968 54.840 0.234 0.000 0.856 99 L CB -0.088 42.098 42.059 0.212 0.000 0.985 99 L HN -0.176 nan 8.230 nan 0.000 0.456 100 R N -1.715 118.942 120.500 0.263 0.000 2.189 100 R HA -0.000 4.281 4.340 -0.099 0.000 0.203 100 R C 1.788 178.268 176.300 0.299 0.000 1.012 100 R CA 0.941 57.221 56.100 0.301 0.000 1.015 100 R CB -0.330 30.085 30.300 0.192 0.000 0.938 100 R HN 0.453 nan 8.270 nan 0.000 0.472 101 C N 0.922 120.352 119.300 0.218 0.000 2.456 101 C HA 0.115 4.516 4.460 -0.099 0.000 0.279 101 C C 2.012 177.110 174.990 0.180 0.000 1.427 101 C CA 0.607 59.725 59.018 0.167 0.000 1.778 101 C CB -0.450 27.362 27.740 0.120 0.000 1.842 101 C HN 0.422 nan 8.230 nan 0.000 0.531 102 K N -1.065 119.481 120.400 0.244 0.000 2.356 102 K HA 0.013 4.274 4.320 -0.099 0.000 0.195 102 K C 1.578 178.368 176.600 0.318 0.000 1.037 102 K CA 0.533 56.984 56.287 0.274 0.000 1.014 102 K CB -0.028 32.663 32.500 0.318 0.000 0.815 102 K HN 0.617 nan 8.250 nan 0.000 0.507 103 Y N 0.706 121.136 120.300 0.216 0.000 2.490 103 Y HA 0.114 4.604 4.550 -0.100 0.000 0.285 103 Y C 1.422 177.338 175.900 0.027 0.000 1.117 103 Y CA 0.589 58.723 58.100 0.056 0.000 1.262 103 Y CB 0.183 38.704 38.460 0.101 0.000 1.043 103 Y HN -0.113 nan 8.280 nan 0.000 0.553 104 I N -0.476 120.152 120.570 0.097 0.000 2.761 104 I HA -0.165 3.946 4.170 -0.099 0.000 0.261 104 I C 1.765 177.953 176.117 0.118 0.000 1.198 104 I CA 1.040 62.421 61.300 0.136 0.000 1.482 104 I CB -0.178 37.927 38.000 0.175 0.000 1.100 104 I HN 0.123 nan 8.210 nan 0.000 0.445 105 S N 0.658 116.375 115.700 0.028 0.000 2.503 105 S HA 0.041 4.452 4.470 -0.099 0.000 0.217 105 S C 1.716 176.285 174.600 -0.052 0.000 0.999 105 S CA 0.228 58.444 58.200 0.027 0.000 0.914 105 S CB 0.071 63.300 63.200 0.048 0.000 0.782 105 S HN 0.351 nan 8.310 nan 0.000 0.520 106 L N 0.738 121.835 121.223 -0.210 0.000 2.375 106 L HA 0.342 4.622 4.340 -0.099 0.000 0.215 106 L C 1.202 177.914 176.870 -0.264 0.000 1.108 106 L CA 1.322 55.977 54.840 -0.308 0.000 0.830 106 L CB -0.063 41.585 42.059 -0.685 0.000 0.959 106 L HN 0.150 nan 8.230 nan 0.000 0.457 107 I N -1.028 119.294 120.570 -0.412 0.000 3.956 107 I HA 0.067 4.178 4.170 -0.099 0.000 0.333 107 I C 0.426 176.150 176.117 -0.656 0.000 1.302 107 I CA 0.597 61.569 61.300 -0.547 0.000 1.122 107 I CB -0.426 37.039 38.000 -0.892 0.000 1.013 107 I HN 0.315 nan 8.210 nan 0.000 0.405 108 Y N -0.410 119.797 120.300 -0.156 0.000 2.563 108 Y HA 0.009 4.498 4.550 -0.100 0.000 0.273 108 Y C 1.815 177.671 175.900 -0.074 0.000 1.034 108 Y CA 0.407 58.438 58.100 -0.115 0.000 1.217 108 Y CB 0.432 38.826 38.460 -0.110 0.000 1.380 108 Y HN 0.101 nan 8.280 nan 0.000 0.568 109 T N -3.787 110.812 114.554 0.074 0.000 3.130 109 T HA 0.245 4.536 4.350 -0.099 0.000 0.288 109 T C 0.423 175.138 174.700 0.026 0.000 0.936 109 T CA 0.227 62.355 62.100 0.045 0.000 0.897 109 T CB -0.118 68.776 68.868 0.043 0.000 1.178 109 T HN 0.261 nan 8.240 nan 0.000 0.543 110 N N -0.747 117.964 118.700 0.018 0.000 2.002 110 N HA 0.039 4.720 4.740 -0.099 0.000 0.222 110 N C 0.057 175.578 175.510 0.019 0.000 1.396 110 N CA -0.117 52.943 53.050 0.015 0.000 0.725 110 N CB 0.341 38.831 38.487 0.006 0.000 1.183 110 N HN 0.175 nan 8.380 nan 0.000 0.540 111 Y N 1.677 121.904 120.300 -0.121 0.000 2.538 111 Y HA -0.108 4.383 4.550 -0.099 0.000 0.287 111 Y C 1.189 177.039 175.900 -0.084 0.000 1.157 111 Y CA 1.753 59.771 58.100 -0.138 0.000 1.338 111 Y CB 0.310 38.657 38.460 -0.188 0.000 0.970 111 Y HN 0.222 nan 8.280 nan 0.000 0.564 112 E N -1.862 118.397 120.200 0.098 0.000 2.562 112 E HA 0.358 4.649 4.350 -0.099 0.000 0.214 112 E C 1.009 177.616 176.600 0.011 0.000 0.979 112 E CA 0.456 56.894 56.400 0.063 0.000 1.002 112 E CB 0.716 30.467 29.700 0.085 0.000 1.048 112 E HN 0.300 nan 8.360 nan 0.000 0.488 113 A N -0.249 122.570 122.820 -0.002 0.000 2.551 113 A HA 0.545 4.805 4.320 -0.099 0.000 0.252 113 A C 1.066 178.645 177.584 -0.008 0.000 1.199 113 A CA 0.281 52.317 52.037 -0.002 0.000 0.972 113 A CB 0.747 19.752 19.000 0.008 0.000 1.153 113 A HN 0.138 nan 8.150 nan 0.000 0.559 114 G N 0.554 109.338 108.800 -0.027 0.000 5.413 114 G HA2 0.208 4.109 3.960 -0.099 0.000 0.206 114 G HA3 0.208 4.109 3.960 -0.099 0.000 0.206 114 G C 0.511 175.388 174.900 -0.037 0.000 0.794 114 G CA 0.419 45.511 45.100 -0.013 0.000 0.751 114 G HN 0.357 nan 8.290 nan 0.000 0.334 115 K N -0.698 119.623 120.400 -0.131 0.000 2.459 115 K HA 0.192 4.453 4.320 -0.099 0.000 0.193 115 K C 0.835 177.365 176.600 -0.116 0.000 1.030 115 K CA 1.133 57.266 56.287 -0.257 0.000 1.026 115 K CB 0.371 32.474 32.500 -0.661 0.000 0.809 115 K HN 0.083 nan 8.250 nan 0.000 0.504 116 D N 0.241 120.612 120.400 -0.048 0.000 2.398 116 D HA 0.021 4.601 4.640 -0.099 0.000 0.210 116 D C 0.099 176.421 176.300 0.037 0.000 1.094 116 D CA 0.235 54.234 54.000 -0.001 0.000 0.839 116 D CB 0.468 41.257 40.800 -0.017 0.000 0.963 116 D HN 0.226 nan 8.370 nan 0.000 0.506 117 D N -0.558 119.874 120.400 0.053 0.000 2.360 117 D HA -0.052 4.529 4.640 -0.099 0.000 0.210 117 D C 1.291 177.648 176.300 0.095 0.000 1.047 117 D CA 0.099 54.133 54.000 0.056 0.000 0.854 117 D CB 0.191 41.020 40.800 0.048 0.000 0.936 117 D HN 0.324 nan 8.370 nan 0.000 0.514 118 Y N 0.556 120.854 120.300 -0.003 0.000 2.503 118 Y HA 0.056 4.548 4.550 -0.095 0.000 0.277 118 Y C 1.636 177.570 175.900 0.057 0.000 1.102 118 Y CA 0.607 58.724 58.100 0.029 0.000 1.261 118 Y CB 0.303 38.774 38.460 0.018 0.000 1.096 118 Y HN -0.235 nan 8.280 nan 0.000 0.546 119 V N 1.398 121.407 119.914 0.159 0.000 3.406 119 V HA -0.097 3.964 4.120 -0.099 0.000 0.263 119 V C 1.862 177.967 176.094 0.019 0.000 1.172 119 V CA 1.484 63.844 62.300 0.101 0.000 1.140 119 V CB -0.281 31.631 31.823 0.147 0.000 0.784 119 V HN 0.381 nan 8.190 nan 0.000 0.467 120 K N 1.859 122.265 120.400 0.011 0.000 2.366 120 K HA 0.179 4.440 4.320 -0.099 0.000 0.198 120 K C 1.323 177.911 176.600 -0.019 0.000 1.044 120 K CA 1.623 57.911 56.287 0.003 0.000 0.973 120 K CB -0.036 32.471 32.500 0.011 0.000 0.767 120 K HN 0.283 nan 8.250 nan 0.000 0.475 121 A N 0.067 122.849 122.820 -0.063 0.000 2.551 121 A HA 0.302 4.563 4.320 -0.099 0.000 0.252 121 A C 1.408 178.925 177.584 -0.111 0.000 1.199 121 A CA -0.309 51.687 52.037 -0.069 0.000 0.972 121 A CB -0.103 18.857 19.000 -0.066 0.000 1.153 121 A HN 0.231 nan 8.150 nan 0.000 0.559 122 L N 0.665 121.793 121.223 -0.160 0.000 2.201 122 L HA 0.062 4.343 4.340 -0.099 0.000 0.212 122 L C -1.048 175.788 176.870 -0.056 0.000 1.105 122 L CA 2.025 56.751 54.840 -0.190 0.000 0.775 122 L CB -0.616 41.325 42.059 -0.196 0.000 0.913 122 L HN 0.147 nan 8.230 nan 0.000 0.440 123 P HA -0.069 nan 4.420 nan 0.000 0.215 123 P C 1.644 179.086 177.300 0.237 0.000 1.157 123 P CA 1.715 64.974 63.100 0.266 0.000 0.863 123 P CB -0.358 31.473 31.700 0.218 0.000 0.787 124 G N -0.454 108.410 108.800 0.106 0.000 2.443 124 G HA2 -0.247 3.654 3.960 -0.099 0.000 0.219 124 G HA3 -0.247 3.654 3.960 -0.099 0.000 0.219 124 G C 1.667 176.560 174.900 -0.013 0.000 1.131 124 G CA 0.462 45.599 45.100 0.062 0.000 0.775 124 G HN 0.214 nan 8.290 nan 0.000 0.547 125 Q N -0.455 119.316 119.800 -0.049 0.000 2.369 125 Q HA 0.235 4.516 4.340 -0.099 0.000 0.206 125 Q C 2.248 178.218 176.000 -0.050 0.000 0.963 125 Q CA 0.577 56.343 55.803 -0.061 0.000 0.894 125 Q CB -0.063 28.620 28.738 -0.091 0.000 0.965 125 Q HN 0.515 nan 8.270 nan 0.000 0.475 126 L N -1.444 119.677 121.223 -0.170 0.000 2.609 126 L HA 0.161 4.441 4.340 -0.099 0.000 0.230 126 L C 1.831 178.337 176.870 -0.605 0.000 1.087 126 L CA 0.059 54.676 54.840 -0.371 0.000 0.874 126 L CB 0.035 41.658 42.059 -0.726 0.000 1.114 126 L HN 0.043 nan 8.230 nan 0.000 0.488 127 K N 1.088 121.288 120.400 -0.335 0.000 2.063 127 K HA -0.141 4.120 4.320 -0.099 0.000 0.208 127 K C -0.625 175.916 176.600 -0.099 0.000 1.048 127 K CA 1.536 57.813 56.287 -0.018 0.000 0.928 127 K CB -0.635 31.995 32.500 0.217 0.000 0.713 127 K HN 0.114 nan 8.250 nan 0.000 0.442 128 P HA -0.190 nan 4.420 nan 0.000 0.216 128 P C 0.751 177.838 177.300 -0.355 0.000 1.157 128 P CA 1.567 64.470 63.100 -0.328 0.000 0.880 128 P CB -0.081 31.302 31.700 -0.527 0.000 0.791 129 F N -0.676 119.151 119.950 -0.205 0.000 2.407 129 F HA -0.042 4.472 4.527 -0.022 0.000 0.299 129 F C 2.340 178.004 175.800 -0.227 0.000 1.097 129 F CA 0.891 58.758 58.000 -0.222 0.000 1.422 129 F CB -0.937 37.911 39.000 -0.254 0.000 1.067 129 F HN 0.009 nan 8.300 nan 0.000 0.539 130 E N 0.061 120.241 120.200 -0.033 0.000 2.318 130 E HA -0.074 4.217 4.350 -0.099 0.000 0.193 130 E C 1.755 178.361 176.600 0.011 0.000 0.998 130 E CA 1.125 57.527 56.400 0.002 0.000 0.859 130 E CB -0.230 29.567 29.700 0.162 0.000 0.812 130 E HN 0.141 nan 8.360 nan 0.000 0.492 131 T N 0.249 114.792 114.554 -0.017 0.000 3.023 131 T HA 0.067 4.358 4.350 -0.099 0.000 0.266 131 T C 1.314 175.982 174.700 -0.053 0.000 1.093 131 T CA 0.638 62.722 62.100 -0.027 0.000 1.129 131 T CB 0.026 68.866 68.868 -0.047 0.000 0.899 131 T HN 0.139 nan 8.240 nan 0.000 0.491 132 L N -0.200 120.978 121.223 -0.076 0.000 2.477 132 L HA 0.302 4.583 4.340 -0.099 0.000 0.220 132 L C 2.001 178.824 176.870 -0.077 0.000 1.106 132 L CA 0.436 55.229 54.840 -0.078 0.000 0.851 132 L CB -0.152 41.852 42.059 -0.092 0.000 0.994 132 L HN 0.194 nan 8.230 nan 0.000 0.462 133 L N -0.851 120.318 121.223 -0.091 0.000 2.202 133 L HA -0.050 4.230 4.340 -0.099 0.000 0.205 133 L C 2.704 179.540 176.870 -0.058 0.000 1.083 133 L CA 1.026 55.802 54.840 -0.106 0.000 0.790 133 L CB -0.234 41.730 42.059 -0.159 0.000 0.942 133 L HN 0.347 nan 8.230 nan 0.000 0.452 134 S N -1.032 114.646 115.700 -0.037 0.000 2.474 134 S HA -0.214 4.197 4.470 -0.099 0.000 0.235 134 S C 1.724 176.310 174.600 -0.023 0.000 0.997 134 S CA 0.903 59.091 58.200 -0.020 0.000 0.949 134 S CB -0.089 63.108 63.200 -0.005 0.000 0.766 134 S HN 0.444 nan 8.310 nan 0.000 0.517 135 Q N 0.254 120.035 119.800 -0.031 0.000 2.282 135 Q HA 0.354 4.635 4.340 -0.099 0.000 0.206 135 Q C 0.416 176.400 176.000 -0.026 0.000 0.878 135 Q CA -0.282 55.505 55.803 -0.027 0.000 0.944 135 Q CB 0.242 28.961 28.738 -0.032 0.000 1.100 135 Q HN 0.495 nan 8.270 nan 0.000 0.509 136 N N -0.493 118.188 118.700 -0.031 0.000 2.495 136 N HA 0.034 4.715 4.740 -0.099 0.000 0.294 136 N C 0.239 175.738 175.510 -0.018 0.000 1.276 136 N CA -0.051 52.984 53.050 -0.023 0.000 0.973 136 N CB 0.588 39.055 38.487 -0.034 0.000 1.143 136 N HN -0.085 nan 8.380 nan 0.000 0.589 137 Q N -0.080 119.714 119.800 -0.011 0.000 2.678 137 Q HA -0.028 4.253 4.340 -0.099 0.000 0.218 137 Q C 0.074 176.063 176.000 -0.020 0.000 0.956 137 Q CA 1.023 56.819 55.803 -0.010 0.000 0.993 137 Q CB -0.650 28.085 28.738 -0.006 0.000 1.007 137 Q HN 0.836 nan 8.270 nan 0.000 0.605 138 G N -1.999 106.787 108.800 -0.023 0.000 2.229 138 G HA2 -0.175 3.725 3.960 -0.099 0.000 0.189 138 G HA3 -0.175 3.725 3.960 -0.099 0.000 0.189 138 G C 0.663 175.546 174.900 -0.027 0.000 1.000 138 G CA -0.098 44.988 45.100 -0.022 0.000 0.663 138 G HN 0.695 nan 8.290 nan 0.000 0.493 139 G N 0.022 108.799 108.800 -0.039 0.000 2.175 139 G HA2 -0.225 3.676 3.960 -0.099 0.000 0.244 139 G HA3 -0.225 3.676 3.960 -0.099 0.000 0.244 139 G C 0.929 175.806 174.900 -0.038 0.000 0.982 139 G CA 1.127 46.198 45.100 -0.048 0.000 0.641 139 G HN 1.146 nan 8.290 nan 0.000 0.527 140 K N 0.901 121.270 120.400 -0.051 0.000 2.487 140 K HA 0.139 4.400 4.320 -0.099 0.000 0.192 140 K C 1.275 177.782 176.600 -0.154 0.000 1.027 140 K CA 1.187 57.430 56.287 -0.073 0.000 1.054 140 K CB 0.148 32.613 32.500 -0.057 0.000 0.824 140 K HN 0.626 nan 8.250 nan 0.000 0.510 141 T N -1.125 113.321 114.554 -0.180 0.000 2.586 141 T HA 0.464 4.755 4.350 -0.099 0.000 0.224 141 T C 0.341 174.777 174.700 -0.440 0.000 0.878 141 T CA -0.699 61.166 62.100 -0.391 0.000 1.153 141 T CB -0.035 68.743 68.868 -0.150 0.000 1.777 141 T HN -0.094 nan 8.240 nan 0.000 0.522 142 F N -0.534 119.460 119.950 0.073 0.000 2.377 142 F HA 0.570 5.035 4.527 -0.103 0.000 0.335 142 F C 1.607 177.423 175.800 0.027 0.000 1.099 142 F CA -1.202 56.866 58.000 0.113 0.000 1.072 142 F CB 0.059 39.074 39.000 0.024 0.000 1.417 142 F HN 0.249 nan 8.300 nan 0.000 0.495 143 I N 0.211 120.897 120.570 0.193 0.000 2.830 143 I HA 0.050 4.161 4.170 -0.099 0.000 0.263 143 I C -0.115 176.001 176.117 -0.001 0.000 1.230 143 I CA 0.955 62.235 61.300 -0.033 0.000 1.480 143 I CB -0.156 37.796 38.000 -0.081 0.000 1.095 143 I HN 0.121 nan 8.210 nan 0.000 0.455 144 V N -0.613 119.338 119.914 0.061 0.000 3.012 144 V HA 0.677 4.737 4.120 -0.099 0.000 0.307 144 V C 0.435 176.582 176.094 0.088 0.000 1.166 144 V CA -0.560 61.765 62.300 0.042 0.000 0.974 144 V CB 1.061 32.889 31.823 0.008 0.000 1.040 144 V HN 0.401 nan 8.190 nan 0.000 0.428 145 G N 2.966 111.808 108.800 0.070 0.000 2.586 145 G HA2 -0.223 3.678 3.960 -0.099 0.000 0.308 145 G HA3 -0.223 3.678 3.960 -0.099 0.000 0.308 145 G C 0.134 175.128 174.900 0.156 0.000 1.317 145 G CA 0.669 45.819 45.100 0.083 0.000 0.922 145 G HN 0.793 nan 8.290 nan 0.000 0.551 146 D N 0.803 121.291 120.400 0.148 0.000 2.349 146 D HA 0.188 4.768 4.640 -0.099 0.000 0.214 146 D C 1.070 177.549 176.300 0.298 0.000 1.063 146 D CA 0.950 55.088 54.000 0.229 0.000 0.847 146 D CB 0.435 41.317 40.800 0.136 0.000 0.933 146 D HN 0.522 nan 8.370 nan 0.000 0.513 147 Q N 0.027 119.860 119.800 0.056 0.000 2.359 147 Q HA 0.518 4.799 4.340 -0.099 0.000 0.275 147 Q C -0.305 175.192 176.000 -0.838 0.000 1.082 147 Q CA -0.731 54.856 55.803 -0.360 0.000 0.849 147 Q CB 1.788 30.411 28.738 -0.193 0.000 1.377 147 Q HN -0.019 nan 8.270 nan 0.000 0.452 148 I N 0.933 120.719 120.570 -1.307 0.000 2.713 148 I HA 0.505 4.616 4.170 -0.099 0.000 0.300 148 I C -0.440 175.439 176.117 -0.397 0.000 1.009 148 I CA -0.051 60.645 61.300 -1.006 0.000 1.305 148 I CB 0.886 38.343 38.000 -0.905 0.000 1.430 148 I HN 0.946 nan 8.210 nan 0.000 0.546 149 S N 4.172 119.703 115.700 -0.281 0.000 2.732 149 S HA 0.338 4.748 4.470 -0.099 0.000 0.293 149 S C 0.201 174.735 174.600 -0.109 0.000 1.159 149 S CA -0.704 57.417 58.200 -0.131 0.000 0.847 149 S CB 1.069 64.188 63.200 -0.135 0.000 1.169 149 S HN 0.631 nan 8.310 nan 0.000 0.501 150 F N -0.203 119.697 119.950 -0.083 0.000 2.699 150 F HA 0.491 4.962 4.527 -0.093 0.000 0.298 150 F C 1.793 177.580 175.800 -0.021 0.000 1.154 150 F CA 0.156 58.171 58.000 0.024 0.000 1.457 150 F CB -0.664 38.265 39.000 -0.118 0.000 1.106 150 F HN 0.612 nan 8.300 nan 0.000 0.585 151 A N 0.479 122.799 122.820 -0.833 0.000 2.021 151 A HA -0.055 4.206 4.320 -0.099 0.000 0.216 151 A C 1.936 179.347 177.584 -0.289 0.000 1.163 151 A CA 1.161 52.797 52.037 -0.669 0.000 0.676 151 A CB -0.669 17.963 19.000 -0.613 0.000 0.818 151 A HN 0.400 nan 8.150 nan 0.000 0.453 152 D N -0.926 119.302 120.400 -0.286 0.000 2.178 152 D HA -0.126 4.455 4.640 -0.099 0.000 0.202 152 D C 1.124 177.275 176.300 -0.249 0.000 0.974 152 D CA 1.302 55.174 54.000 -0.212 0.000 0.841 152 D CB -0.172 40.428 40.800 -0.334 0.000 0.953 152 D HN 0.649 nan 8.370 nan 0.000 0.478 153 Y N 0.529 120.799 120.300 -0.049 0.000 2.517 153 Y HA 0.081 4.573 4.550 -0.097 0.000 0.281 153 Y C 2.013 177.888 175.900 -0.042 0.000 1.125 153 Y CA 0.203 58.274 58.100 -0.049 0.000 1.283 153 Y CB -0.464 37.960 38.460 -0.060 0.000 1.042 153 Y HN -0.032 nan 8.280 nan 0.000 0.547 154 N N -0.091 118.651 118.700 0.070 0.000 2.395 154 N HA -0.084 4.597 4.740 -0.099 0.000 0.175 154 N C 1.665 177.155 175.510 -0.033 0.000 1.029 154 N CA 0.304 53.372 53.050 0.031 0.000 0.897 154 N CB 0.074 38.571 38.487 0.018 0.000 0.991 154 N HN 0.261 nan 8.380 nan 0.000 0.441 155 L N 0.493 121.671 121.223 -0.075 0.000 2.354 155 L HA 0.198 4.478 4.340 -0.099 0.000 0.212 155 L C 1.687 178.513 176.870 -0.073 0.000 1.091 155 L CA 0.759 55.503 54.840 -0.160 0.000 0.828 155 L CB -0.261 41.667 42.059 -0.219 0.000 0.973 155 L HN 0.107 nan 8.230 nan 0.000 0.461 156 L N -0.410 120.808 121.223 -0.010 0.000 2.291 156 L HA -0.097 4.184 4.340 -0.099 0.000 0.214 156 L C 1.777 178.650 176.870 0.005 0.000 1.120 156 L CA 1.925 56.755 54.840 -0.017 0.000 0.799 156 L CB -0.394 41.620 42.059 -0.075 0.000 0.925 156 L HN 0.476 nan 8.230 nan 0.000 0.446 157 D N -1.555 118.859 120.400 0.024 0.000 2.277 157 D HA -0.140 4.441 4.640 -0.099 0.000 0.209 157 D C 2.055 178.361 176.300 0.010 0.000 0.970 157 D CA 0.629 54.658 54.000 0.049 0.000 0.874 157 D CB 0.102 40.953 40.800 0.084 0.000 0.982 157 D HN 0.305 nan 8.370 nan 0.000 0.504 158 L N -0.059 121.153 121.223 -0.018 0.000 2.217 158 L HA 0.120 4.401 4.340 -0.099 0.000 0.211 158 L C 1.506 178.423 176.870 0.079 0.000 1.107 158 L CA 1.235 56.070 54.840 -0.008 0.000 0.783 158 L CB -0.051 41.977 42.059 -0.052 0.000 0.919 158 L HN 0.113 nan 8.230 nan 0.000 0.442 159 L N -1.291 119.926 121.223 -0.010 0.000 2.446 159 L HA -0.004 4.277 4.340 -0.099 0.000 0.219 159 L C 2.107 179.008 176.870 0.052 0.000 1.116 159 L CA 0.288 55.128 54.840 0.000 0.000 0.844 159 L CB -0.084 41.953 42.059 -0.036 0.000 0.970 159 L HN 0.294 nan 8.230 nan 0.000 0.457 160 L N -0.022 121.225 121.223 0.041 0.000 2.209 160 L HA -0.047 4.234 4.340 -0.099 0.000 0.207 160 L C 2.207 179.103 176.870 0.043 0.000 1.094 160 L CA 0.830 55.702 54.840 0.053 0.000 0.790 160 L CB 0.053 42.155 42.059 0.071 0.000 0.932 160 L HN 0.314 nan 8.230 nan 0.000 0.447 161 I N -4.709 115.850 120.570 -0.018 0.000 3.684 161 I HA -0.062 4.048 4.170 -0.099 0.000 0.304 161 I C 1.713 177.717 176.117 -0.189 0.000 1.278 161 I CA 0.803 62.027 61.300 -0.126 0.000 1.272 161 I CB -0.253 37.569 38.000 -0.296 0.000 1.029 161 I HN 0.146 nan 8.210 nan 0.000 0.458 162 H N 0.341 119.378 119.070 -0.056 0.000 2.553 162 H HA 0.180 4.680 4.556 -0.094 0.000 0.276 162 H C 1.679 177.044 175.328 0.062 0.000 0.979 162 H CA 0.351 56.415 56.048 0.026 0.000 1.268 162 H CB 0.458 30.232 29.762 0.020 0.000 1.450 162 H HN 0.144 nan 8.280 nan 0.000 0.527 163 E N 0.363 120.653 120.200 0.150 0.000 2.478 163 E HA -0.044 4.247 4.350 -0.099 0.000 0.198 163 E C 1.428 178.083 176.600 0.093 0.000 1.046 163 E CA 0.236 56.704 56.400 0.114 0.000 0.870 163 E CB 0.283 30.035 29.700 0.086 0.000 0.818 163 E HN 0.287 nan 8.360 nan 0.000 0.527 164 V N 0.244 120.207 119.914 0.081 0.000 3.431 164 V HA -0.074 3.987 4.120 -0.099 0.000 0.253 164 V C 1.874 178.022 176.094 0.090 0.000 1.184 164 V CA 0.785 63.127 62.300 0.070 0.000 1.104 164 V CB 0.091 31.942 31.823 0.047 0.000 0.799 164 V HN 0.226 nan 8.190 nan 0.000 0.462 165 L N -0.802 120.489 121.223 0.114 0.000 2.463 165 L HA 0.652 4.933 4.340 -0.099 0.000 0.219 165 L C 0.836 177.788 176.870 0.137 0.000 1.088 165 L CA 1.318 56.244 54.840 0.144 0.000 0.849 165 L CB 0.071 42.240 42.059 0.183 0.000 1.012 165 L HN 0.025 nan 8.230 nan 0.000 0.468 166 A N 0.340 123.250 122.820 0.150 0.000 3.005 166 A HA 0.687 4.948 4.320 -0.099 0.000 0.308 166 A C -2.829 174.828 177.584 0.122 0.000 1.173 166 A CA -0.856 51.264 52.037 0.139 0.000 0.796 166 A CB -0.116 18.994 19.000 0.183 0.000 1.325 166 A HN 0.072 nan 8.150 nan 0.000 0.467 167 P HA 0.363 nan 4.420 nan 0.000 0.267 167 P C 1.080 178.424 177.300 0.074 0.000 1.209 167 P CA 1.899 65.046 63.100 0.079 0.000 0.763 167 P CB 0.869 32.606 31.700 0.062 0.000 0.816 168 G N 2.395 111.240 108.800 0.076 0.000 2.134 168 G HA2 -0.282 3.619 3.960 -0.099 0.000 0.209 168 G HA3 -0.282 3.619 3.960 -0.099 0.000 0.209 168 G C 0.823 175.775 174.900 0.087 0.000 0.993 168 G CA 0.016 45.157 45.100 0.068 0.000 0.669 168 G HN 0.703 nan 8.290 nan 0.000 0.519 169 C N -0.764 118.605 119.300 0.114 0.000 2.576 169 C HA 0.626 5.027 4.460 -0.099 0.000 0.267 169 C C 2.011 177.123 174.990 0.202 0.000 1.364 169 C CA 0.572 59.678 59.018 0.146 0.000 1.723 169 C CB -0.921 26.911 27.740 0.153 0.000 1.778 169 C HN 0.413 nan 8.230 nan 0.000 0.572 170 L N 0.572 121.896 121.223 0.169 0.000 2.766 170 L HA 0.207 4.488 4.340 -0.099 0.000 0.242 170 L C 1.157 178.120 176.870 0.155 0.000 1.136 170 L CA 0.263 55.230 54.840 0.213 0.000 0.933 170 L CB -0.213 41.933 42.059 0.144 0.000 1.241 170 L HN 0.183 nan 8.230 nan 0.000 0.522 171 D N 0.746 121.196 120.400 0.084 0.000 2.363 171 D HA -0.011 4.570 4.640 -0.099 0.000 0.220 171 D C 1.779 178.045 176.300 -0.057 0.000 0.994 171 D CA 0.654 54.666 54.000 0.020 0.000 0.890 171 D CB 0.567 41.374 40.800 0.011 0.000 0.906 171 D HN 0.275 nan 8.370 nan 0.000 0.530 172 A N -0.507 122.225 122.820 -0.147 0.000 2.252 172 A HA 0.161 4.422 4.320 -0.099 0.000 0.213 172 A C 0.223 177.431 177.584 -0.627 0.000 1.188 172 A CA -0.185 51.605 52.037 -0.411 0.000 0.863 172 A CB 0.093 18.743 19.000 -0.584 0.000 0.893 172 A HN 0.022 nan 8.150 nan 0.000 0.495 173 F N -0.009 119.942 119.950 0.001 0.000 2.366 173 F HA 0.369 4.838 4.527 -0.097 0.000 0.357 173 F C -1.945 173.858 175.800 0.006 0.000 1.107 173 F CA -2.381 55.619 58.000 0.001 0.000 1.208 173 F CB 1.226 40.228 39.000 0.003 0.000 1.464 173 F HN 0.005 nan 8.300 nan 0.000 0.501 174 P HA -0.208 nan 4.420 nan 0.000 0.216 174 P C 1.693 179.040 177.300 0.080 0.000 1.154 174 P CA 1.674 64.810 63.100 0.061 0.000 0.865 174 P CB 0.246 31.960 31.700 0.023 0.000 0.789 175 L N -2.217 119.061 121.223 0.091 0.000 2.240 175 L HA -0.027 4.254 4.340 -0.099 0.000 0.211 175 L C 2.287 179.215 176.870 0.096 0.000 1.106 175 L CA 0.853 55.736 54.840 0.070 0.000 0.793 175 L CB -0.791 41.289 42.059 0.035 0.000 0.927 175 L HN -0.025 nan 8.230 nan 0.000 0.446 176 L N -1.144 120.153 121.223 0.123 0.000 2.418 176 L HA 0.003 4.284 4.340 -0.099 0.000 0.218 176 L C 2.375 179.343 176.870 0.164 0.000 1.125 176 L CA 0.307 55.228 54.840 0.135 0.000 0.835 176 L CB -0.067 42.033 42.059 0.069 0.000 0.953 176 L HN 0.128 nan 8.230 nan 0.000 0.454 177 S N -0.339 115.441 115.700 0.133 0.000 2.470 177 S HA 0.075 4.485 4.470 -0.099 0.000 0.225 177 S C 1.909 176.553 174.600 0.075 0.000 1.006 177 S CA 0.897 59.156 58.200 0.098 0.000 0.934 177 S CB 0.282 63.532 63.200 0.083 0.000 0.778 177 S HN 0.455 nan 8.310 nan 0.000 0.517 178 A N -0.555 122.315 122.820 0.085 0.000 2.169 178 A HA 0.233 4.494 4.320 -0.099 0.000 0.210 178 A C 1.603 179.225 177.584 0.063 0.000 1.168 178 A CA 0.130 52.200 52.037 0.055 0.000 0.813 178 A CB -0.414 18.611 19.000 0.042 0.000 0.861 178 A HN 0.607 nan 8.150 nan 0.000 0.481 179 Y N -0.812 119.465 120.300 -0.037 0.000 2.490 179 Y HA 0.178 4.676 4.550 -0.088 0.000 0.285 179 Y C 1.445 177.315 175.900 -0.050 0.000 1.117 179 Y CA 0.963 59.026 58.100 -0.062 0.000 1.262 179 Y CB 0.277 38.698 38.460 -0.064 0.000 1.043 179 Y HN -0.002 nan 8.280 nan 0.000 0.553 180 V N 0.168 120.050 119.914 -0.054 0.000 3.608 180 V HA 0.128 4.188 4.120 -0.099 0.000 0.269 180 V C 1.951 177.986 176.094 -0.099 0.000 1.245 180 V CA 1.327 63.552 62.300 -0.125 0.000 1.138 180 V CB -0.037 31.800 31.823 0.023 0.000 0.841 180 V HN 0.625 nan 8.190 nan 0.000 0.451 181 G N -0.652 108.105 108.800 -0.072 0.000 2.784 181 G HA2 -0.028 3.872 3.960 -0.099 0.000 0.208 181 G HA3 -0.028 3.872 3.960 -0.099 0.000 0.208 181 G C 1.525 176.386 174.900 -0.066 0.000 1.120 181 G CA 0.037 45.108 45.100 -0.048 0.000 0.774 181 G HN 0.367 nan 8.290 nan 0.000 0.528 182 R N -0.169 120.269 120.500 -0.104 0.000 2.280 182 R HA 0.262 4.543 4.340 -0.099 0.000 0.195 182 R C 1.230 177.458 176.300 -0.119 0.000 0.935 182 R CA 0.163 56.203 56.100 -0.100 0.000 1.033 182 R CB 0.006 30.242 30.300 -0.106 0.000 0.964 182 R HN 0.272 nan 8.270 nan 0.000 0.489 183 L N 0.142 121.255 121.223 -0.183 0.000 2.463 183 L HA 0.183 4.464 4.340 -0.099 0.000 0.219 183 L C 1.704 178.529 176.870 -0.075 0.000 1.088 183 L CA 1.009 55.753 54.840 -0.160 0.000 0.849 183 L CB 0.467 42.328 42.059 -0.330 0.000 1.012 183 L HN 0.006 nan 8.230 nan 0.000 0.468 184 S N -0.553 115.102 115.700 -0.076 0.000 2.558 184 S HA 0.163 4.574 4.470 -0.099 0.000 0.217 184 S C 1.727 176.319 174.600 -0.014 0.000 0.975 184 S CA 0.577 58.756 58.200 -0.035 0.000 0.912 184 S CB 0.086 63.264 63.200 -0.037 0.000 0.776 184 S HN 0.329 nan 8.310 nan 0.000 0.526 185 A N 1.313 124.121 122.820 -0.019 0.000 2.308 185 A HA 0.275 4.535 4.320 -0.099 0.000 0.217 185 A C 0.793 178.383 177.584 0.010 0.000 1.216 185 A CA -0.380 51.654 52.037 -0.004 0.000 0.864 185 A CB 0.031 19.024 19.000 -0.012 0.000 0.902 185 A HN 0.294 nan 8.150 nan 0.000 0.499 186 R N 0.838 121.349 120.500 0.018 0.000 2.404 186 R HA 0.165 4.446 4.340 -0.099 0.000 0.315 186 R C -1.702 174.625 176.300 0.044 0.000 1.032 186 R CA -1.449 54.674 56.100 0.040 0.000 0.992 186 R CB 0.190 30.528 30.300 0.064 0.000 0.959 186 R HN 0.106 nan 8.270 nan 0.000 0.428 187 P HA -0.337 nan 4.420 nan 0.000 0.227 187 P C 0.273 177.604 177.300 0.051 0.000 1.141 187 P CA 1.887 65.012 63.100 0.041 0.000 0.964 187 P CB 0.172 31.894 31.700 0.038 0.000 0.784 188 K N -1.929 118.504 120.400 0.054 0.000 2.365 188 K HA 0.027 4.288 4.320 -0.099 0.000 0.197 188 K C 1.853 178.503 176.600 0.082 0.000 1.042 188 K CA 0.602 56.926 56.287 0.062 0.000 0.987 188 K CB -0.370 32.157 32.500 0.046 0.000 0.779 188 K HN 0.153 nan 8.250 nan 0.000 0.484 189 L N 1.346 122.615 121.223 0.077 0.000 2.408 189 L HA 0.078 4.359 4.340 -0.099 0.000 0.215 189 L C 2.019 178.950 176.870 0.102 0.000 1.081 189 L CA 1.403 56.303 54.840 0.099 0.000 0.840 189 L CB 0.017 42.126 42.059 0.083 0.000 1.002 189 L HN -0.092 nan 8.230 nan 0.000 0.468 190 K N -0.034 120.405 120.400 0.066 0.000 2.366 190 K HA 0.125 4.386 4.320 -0.099 0.000 0.198 190 K C 1.669 178.300 176.600 0.052 0.000 1.044 190 K CA 1.092 57.402 56.287 0.040 0.000 0.973 190 K CB -0.036 32.480 32.500 0.027 0.000 0.767 190 K HN 0.301 nan 8.250 nan 0.000 0.475 191 A N -0.186 122.685 122.820 0.085 0.000 2.123 191 A HA 0.083 4.344 4.320 -0.099 0.000 0.214 191 A C 1.590 179.258 177.584 0.140 0.000 1.152 191 A CA 0.255 52.347 52.037 0.092 0.000 0.728 191 A CB -0.474 18.580 19.000 0.090 0.000 0.814 191 A HN 0.512 nan 8.150 nan 0.000 0.464 192 F N -0.818 119.126 119.950 -0.011 0.000 2.714 192 F HA 0.329 4.796 4.527 -0.100 0.000 0.294 192 F C 1.356 177.111 175.800 -0.074 0.000 1.120 192 F CA 0.337 58.332 58.000 -0.009 0.000 1.398 192 F CB 0.162 39.160 39.000 -0.003 0.000 1.120 192 F HN 0.081 nan 8.300 nan 0.000 0.589 193 L N -0.313 120.807 121.223 -0.173 0.000 2.375 193 L HA 0.171 4.452 4.340 -0.099 0.000 0.215 193 L C 2.211 179.041 176.870 -0.066 0.000 1.108 193 L CA 0.889 55.544 54.840 -0.309 0.000 0.830 193 L CB -0.308 41.632 42.059 -0.199 0.000 0.959 193 L HN 0.186 nan 8.230 nan 0.000 0.457 194 A N -0.905 121.895 122.820 -0.034 0.000 2.308 194 A HA 0.127 4.388 4.320 -0.099 0.000 0.217 194 A C 1.126 178.710 177.584 -0.000 0.000 1.216 194 A CA 0.153 52.193 52.037 0.005 0.000 0.864 194 A CB -0.159 18.848 19.000 0.012 0.000 0.902 194 A HN 0.349 nan 8.150 nan 0.000 0.499 195 S N -0.378 115.305 115.700 -0.029 0.000 2.601 195 S HA 0.396 4.807 4.470 -0.099 0.000 0.271 195 S C -1.904 172.679 174.600 -0.027 0.000 1.305 195 S CA -1.010 57.176 58.200 -0.024 0.000 1.022 195 S CB 0.976 64.162 63.200 -0.023 0.000 0.940 195 S HN 0.055 nan 8.310 nan 0.000 0.525 196 P HA -0.014 nan 4.420 nan 0.000 0.223 196 P C 1.200 178.489 177.300 -0.019 0.000 1.151 196 P CA 0.771 63.862 63.100 -0.015 0.000 0.787 196 P CB 0.035 31.731 31.700 -0.007 0.000 0.788 197 E N -1.506 118.685 120.200 -0.014 0.000 2.153 197 E HA -0.222 4.069 4.350 -0.099 0.000 0.194 197 E C 1.346 177.943 176.600 -0.006 0.000 0.988 197 E CA 0.983 57.393 56.400 0.018 0.000 0.811 197 E CB -0.191 29.556 29.700 0.078 0.000 0.746 197 E HN 0.276 nan 8.360 nan 0.000 0.466 198 Y N -1.474 118.652 120.300 -0.291 0.000 2.467 198 Y HA 0.193 4.684 4.550 -0.100 0.000 0.259 198 Y C 1.455 177.246 175.900 -0.182 0.000 1.084 198 Y CA 0.015 57.922 58.100 -0.323 0.000 1.275 198 Y CB 0.568 38.562 38.460 -0.777 0.000 1.208 198 Y HN -0.142 nan 8.280 nan 0.000 0.511 199 V N 1.269 121.161 119.914 -0.037 0.000 3.129 199 V HA -0.099 3.961 4.120 -0.099 0.000 0.259 199 V C 0.875 176.909 176.094 -0.101 0.000 1.116 199 V CA 1.569 63.838 62.300 -0.052 0.000 1.127 199 V CB -0.319 31.512 31.823 0.012 0.000 0.742 199 V HN 0.408 nan 8.190 nan 0.000 0.474 200 N N -0.219 118.425 118.700 -0.093 0.000 2.236 200 N HA 0.230 4.911 4.740 -0.099 0.000 0.196 200 N C 0.124 175.586 175.510 -0.081 0.000 1.114 200 N CA 0.186 53.194 53.050 -0.071 0.000 0.859 200 N CB 0.296 38.760 38.487 -0.038 0.000 0.982 200 N HN 0.379 nan 8.380 nan 0.000 0.493 201 L N 1.052 122.202 121.223 -0.121 0.000 2.360 201 L HA 0.571 4.852 4.340 -0.099 0.000 0.271 201 L C -2.098 174.694 176.870 -0.131 0.000 1.057 201 L CA -1.973 52.810 54.840 -0.095 0.000 0.803 201 L CB 0.690 42.712 42.059 -0.062 0.000 1.207 201 L HN -0.147 nan 8.230 nan 0.000 0.445 202 P HA 0.245 nan 4.420 nan 0.000 0.276 202 P C 0.604 177.859 177.300 -0.075 0.000 1.244 202 P CA -0.361 62.687 63.100 -0.087 0.000 0.801 202 P CB 1.341 32.999 31.700 -0.071 0.000 1.006 203 I N 0.361 120.891 120.570 -0.066 0.000 2.394 203 I HA -0.187 3.924 4.170 -0.099 0.000 0.251 203 I C 0.812 176.966 176.117 0.062 0.000 1.136 203 I CA 1.514 62.804 61.300 -0.015 0.000 1.425 203 I CB -0.422 37.585 38.000 0.011 0.000 1.079 203 I HN 0.423 nan 8.210 nan 0.000 0.425 204 N N -1.348 117.363 118.700 0.019 0.000 2.966 204 N HA 0.427 5.108 4.740 -0.099 0.000 0.314 204 N C 0.702 176.223 175.510 0.018 0.000 1.397 204 N CA -0.066 53.019 53.050 0.058 0.000 0.776 204 N CB 0.876 39.285 38.487 -0.131 0.000 1.576 204 N HN -0.121 nan 8.380 nan 0.000 0.592 205 G N -0.952 107.910 108.800 0.104 0.000 2.662 205 G HA2 -0.111 3.790 3.960 -0.099 0.000 0.212 205 G HA3 -0.111 3.790 3.960 -0.099 0.000 0.212 205 G C 0.548 175.427 174.900 -0.034 0.000 1.141 205 G CA 0.168 45.269 45.100 0.002 0.000 0.797 205 G HN 0.751 nan 8.290 nan 0.000 0.531 206 N N -0.817 117.846 118.700 -0.063 0.000 2.398 206 N HA 0.264 4.945 4.740 -0.099 0.000 0.188 206 N C 1.580 176.971 175.510 -0.199 0.000 1.122 206 N CA 0.645 53.609 53.050 -0.143 0.000 0.866 206 N CB 0.153 38.504 38.487 -0.225 0.000 0.970 206 N HN 0.244 nan 8.380 nan 0.000 0.462 207 G N 0.622 109.304 108.800 -0.196 0.000 2.205 207 G HA2 -0.323 3.578 3.960 -0.099 0.000 0.261 207 G HA3 -0.323 3.578 3.960 -0.099 0.000 0.261 207 G C -0.140 174.613 174.900 -0.244 0.000 0.980 207 G CA 0.356 45.346 45.100 -0.183 0.000 0.632 207 G HN 0.456 nan 8.290 nan 0.000 0.533 208 K N 0.408 120.586 120.400 -0.371 0.000 2.090 208 K HA 0.648 4.909 4.320 -0.099 0.000 0.250 208 K C 0.449 176.833 176.600 -0.359 0.000 1.004 208 K CA 0.074 56.059 56.287 -0.503 0.000 0.919 208 K CB 0.967 32.944 32.500 -0.871 0.000 1.045 208 K HN 0.680 nan 8.250 nan 0.000 0.471 209 Q N 0.000 119.638 119.800 -0.271 0.000 2.315 209 Q HA 0.000 4.281 4.340 -0.099 0.000 0.214 209 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 209 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481