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 10gs_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.023 177.300 -0.462 0.000 1.155 2 P CA 0.000 62.860 63.100 -0.399 0.000 0.800 2 P CB 0.000 31.560 31.700 -0.233 0.000 0.726 3 Y N -0.213 120.058 120.300 -0.050 0.000 2.446 3 Y HA 0.692 5.246 4.550 0.007 0.000 0.338 3 Y C 0.135 175.949 175.900 -0.143 0.000 1.055 3 Y CA -0.235 57.749 58.100 -0.194 0.000 1.101 3 Y CB 2.202 40.654 38.460 -0.013 0.000 1.221 3 Y HN 0.097 nan 8.280 nan 0.000 0.460 4 T N 2.291 116.733 114.554 -0.187 0.000 3.011 4 T HA 0.434 4.788 4.350 0.006 0.000 0.303 4 T C -1.337 173.314 174.700 -0.081 0.000 0.997 4 T CA -0.716 61.349 62.100 -0.059 0.000 1.007 4 T CB 1.045 69.859 68.868 -0.091 0.000 1.017 4 T HN 0.562 nan 8.240 nan 0.000 0.443 5 V N 2.818 122.823 119.914 0.151 0.000 2.384 5 V HA 0.817 4.940 4.120 0.006 0.000 0.287 5 V C -0.711 175.469 176.094 0.143 0.000 1.020 5 V CA -0.527 61.890 62.300 0.194 0.000 0.850 5 V CB 1.232 33.194 31.823 0.233 0.000 0.987 5 V HN 0.639 nan 8.190 nan 0.000 0.436 6 V N 7.935 127.903 119.914 0.091 0.000 2.350 6 V HA 0.626 4.750 4.120 0.006 0.000 0.276 6 V C -0.467 175.676 176.094 0.081 0.000 1.028 6 V CA -0.248 62.087 62.300 0.058 0.000 0.860 6 V CB 0.658 32.494 31.823 0.021 0.000 0.990 6 V HN 0.975 nan 8.190 nan 0.000 0.453 7 Y N 4.383 124.580 120.300 -0.170 0.000 2.713 7 Y HA 0.613 5.166 4.550 0.005 0.000 0.335 7 Y C -0.824 174.879 175.900 -0.327 0.000 1.222 7 Y CA -1.935 55.983 58.100 -0.304 0.000 1.061 7 Y CB 1.429 39.834 38.460 -0.093 0.000 1.314 7 Y HN 0.475 nan 8.280 nan 0.000 0.453 8 F N 3.932 123.420 119.950 -0.770 0.000 2.440 8 F HA 0.341 4.873 4.527 0.007 0.000 0.323 8 F C -1.564 174.039 175.800 -0.329 0.000 1.192 8 F CA -1.839 55.826 58.000 -0.557 0.000 1.252 8 F CB 0.072 38.648 39.000 -0.707 0.000 1.214 8 F HN 0.203 nan 8.300 nan 0.000 0.578 9 P HA 0.093 nan 4.420 nan 0.000 0.232 9 P C -0.886 176.436 177.300 0.036 0.000 1.738 9 P CA 0.390 63.516 63.100 0.044 0.000 0.948 9 P CB -0.327 31.396 31.700 0.038 0.000 1.943 10 V N -2.087 117.864 119.914 0.062 0.000 3.181 10 V HA 0.470 4.594 4.120 0.006 0.000 0.308 10 V C 1.327 177.560 176.094 0.231 0.000 1.214 10 V CA -1.195 61.159 62.300 0.091 0.000 1.053 10 V CB 2.359 34.218 31.823 0.059 0.000 1.069 10 V HN -0.095 nan 8.190 nan 0.000 0.441 11 R N 1.246 121.838 120.500 0.154 0.000 2.055 11 R HA 0.257 4.601 4.340 0.006 0.000 0.228 11 R C 1.801 178.260 176.300 0.264 0.000 1.143 11 R CA 1.343 57.538 56.100 0.159 0.000 0.945 11 R CB -0.838 29.466 30.300 0.006 0.000 0.841 11 R HN 1.371 nan 8.270 nan 0.000 0.429 12 G N 1.470 110.426 108.800 0.260 0.000 2.672 12 G HA2 -0.416 3.548 3.960 0.006 0.000 0.356 12 G HA3 -0.416 3.548 3.960 0.006 0.000 0.356 12 G C 0.565 175.565 174.900 0.167 0.000 1.312 12 G CA 1.036 46.315 45.100 0.299 0.000 0.980 12 G HN 0.404 nan 8.290 nan 0.000 0.540 13 R N -0.650 119.912 120.500 0.103 0.000 2.319 13 R HA 0.229 4.573 4.340 0.006 0.000 0.204 13 R C 1.659 177.802 176.300 -0.262 0.000 0.954 13 R CA 0.622 56.676 56.100 -0.075 0.000 1.066 13 R CB -0.327 29.944 30.300 -0.049 0.000 0.991 13 R HN 0.385 nan 8.270 nan 0.000 0.486 14 C N -1.119 117.988 119.300 -0.321 0.000 3.228 14 C HA 0.304 4.768 4.460 0.006 0.000 0.290 14 C C 2.429 177.359 174.990 -0.100 0.000 1.301 14 C CA -0.225 58.608 59.018 -0.309 0.000 1.703 14 C CB 0.166 27.649 27.740 -0.428 0.000 2.141 14 C HN 0.543 nan 8.230 nan 0.000 0.656 15 A N 1.541 124.373 122.820 0.020 0.000 1.873 15 A HA -0.073 4.251 4.320 0.006 0.000 0.218 15 A C 2.359 179.998 177.584 0.091 0.000 1.193 15 A CA 2.372 54.500 52.037 0.152 0.000 0.629 15 A CB -0.943 18.170 19.000 0.189 0.000 0.826 15 A HN 0.565 nan 8.150 nan 0.000 0.447 16 A N 0.094 122.921 122.820 0.012 0.000 1.877 16 A HA -0.004 4.320 4.320 0.006 0.000 0.216 16 A C 2.154 179.635 177.584 -0.172 0.000 1.186 16 A CA 1.796 53.823 52.037 -0.016 0.000 0.620 16 A CB -0.848 18.155 19.000 0.006 0.000 0.822 16 A HN 1.123 nan 8.150 nan 0.000 0.443 17 L N -1.981 119.086 121.223 -0.260 0.000 2.201 17 L HA 0.021 4.365 4.340 0.006 0.000 0.212 17 L C 2.145 178.656 176.870 -0.599 0.000 1.105 17 L CA 1.913 56.487 54.840 -0.443 0.000 0.775 17 L CB -0.587 41.178 42.059 -0.490 0.000 0.913 17 L HN 0.175 nan 8.230 nan 0.000 0.440 18 R N -0.227 119.985 120.500 -0.480 0.000 2.073 18 R HA 0.073 4.417 4.340 0.006 0.000 0.229 18 R C 2.288 178.099 176.300 -0.815 0.000 1.120 18 R CA 1.832 57.544 56.100 -0.647 0.000 0.967 18 R CB -0.443 29.823 30.300 -0.057 0.000 0.862 18 R HN 0.406 nan 8.270 nan 0.000 0.436 19 M N 0.469 119.773 119.600 -0.494 0.000 2.159 19 M HA -0.167 4.317 4.480 0.006 0.000 0.263 19 M C 2.348 178.232 176.300 -0.694 0.000 1.063 19 M CA 1.459 56.482 55.300 -0.462 0.000 1.110 19 M CB -0.305 32.269 32.600 -0.043 0.000 1.374 19 M HN 0.222 nan 8.290 nan 0.000 0.411 20 L N 0.636 121.291 121.223 -0.946 0.000 1.994 20 L HA -0.219 4.124 4.340 0.006 0.000 0.208 20 L C 2.269 178.647 176.870 -0.820 0.000 1.071 20 L CA 1.410 55.432 54.840 -1.363 0.000 0.745 20 L CB -0.189 41.242 42.059 -1.046 0.000 0.892 20 L HN 0.258 nan 8.230 nan 0.000 0.431 21 L N -0.376 120.386 121.223 -0.768 0.000 2.017 21 L HA -0.215 4.129 4.340 0.006 0.000 0.208 21 L C 2.843 179.527 176.870 -0.311 0.000 1.073 21 L CA 1.237 55.711 54.840 -0.609 0.000 0.745 21 L CB -0.853 40.580 42.059 -1.043 0.000 0.894 21 L HN 0.376 nan 8.230 nan 0.000 0.432 22 A N -0.040 122.542 122.820 -0.395 0.000 1.865 22 A HA -0.311 4.013 4.320 0.006 0.000 0.217 22 A C 1.981 179.507 177.584 -0.098 0.000 1.191 22 A CA 2.280 54.237 52.037 -0.134 0.000 0.623 22 A CB -0.800 17.876 19.000 -0.540 0.000 0.826 22 A HN 0.430 nan 8.150 nan 0.000 0.444 23 D N -1.198 119.093 120.400 -0.181 0.000 2.218 23 D HA -0.113 4.531 4.640 0.006 0.000 0.204 23 D C 1.767 178.050 176.300 -0.029 0.000 0.976 23 D CA 0.986 54.957 54.000 -0.049 0.000 0.853 23 D CB 0.016 40.846 40.800 0.050 0.000 0.939 23 D HN 0.309 nan 8.370 nan 0.000 0.481 24 Q N -0.615 119.128 119.800 -0.096 0.000 2.403 24 Q HA 0.192 4.536 4.340 0.006 0.000 0.203 24 Q C 1.163 177.166 176.000 0.004 0.000 0.932 24 Q CA 0.662 56.437 55.803 -0.047 0.000 0.945 24 Q CB 0.556 29.236 28.738 -0.097 0.000 1.045 24 Q HN 0.368 nan 8.270 nan 0.000 0.511 25 G N 1.520 110.335 108.800 0.025 0.000 2.221 25 G HA2 -0.223 3.741 3.960 0.006 0.000 0.265 25 G HA3 -0.223 3.741 3.960 0.006 0.000 0.265 25 G C -0.054 174.908 174.900 0.102 0.000 1.041 25 G CA 0.060 45.198 45.100 0.063 0.000 0.807 25 G HN 0.181 nan 8.290 nan 0.000 0.502 26 Q N 0.023 119.910 119.800 0.146 0.000 2.222 26 Q HA 0.637 4.981 4.340 0.006 0.000 0.252 26 Q C 0.126 176.365 176.000 0.397 0.000 0.926 26 Q CA -0.249 55.703 55.803 0.249 0.000 0.899 26 Q CB 1.786 30.674 28.738 0.250 0.000 1.250 26 Q HN 0.317 nan 8.270 nan 0.000 0.441 27 S N 1.721 117.632 115.700 0.350 0.000 2.525 27 S HA 0.743 5.217 4.470 0.006 0.000 0.290 27 S C -0.695 174.191 174.600 0.477 0.000 1.152 27 S CA -0.813 57.550 58.200 0.272 0.000 1.072 27 S CB 0.655 63.911 63.200 0.092 0.000 1.027 27 S HN 0.597 nan 8.310 nan 0.000 0.500 28 W N 1.066 122.429 121.300 0.105 0.000 3.137 28 W HA 0.772 5.436 4.660 0.006 0.000 0.324 28 W C -1.435 175.126 176.519 0.070 0.000 1.253 28 W CA -1.085 56.336 57.345 0.125 0.000 1.183 28 W CB 0.722 30.285 29.460 0.172 0.000 1.424 28 W HN 0.472 nan 8.180 nan 0.000 0.566 29 K N 1.680 122.205 120.400 0.207 0.000 2.159 29 K HA 0.367 4.690 4.320 0.006 0.000 0.266 29 K C -0.719 175.989 176.600 0.181 0.000 0.975 29 K CA -0.165 56.164 56.287 0.071 0.000 0.865 29 K CB 1.392 33.917 32.500 0.043 0.000 1.087 29 K HN 0.434 nan 8.250 nan 0.000 0.446 30 E N 3.341 123.605 120.200 0.107 0.000 2.134 30 E HA 0.153 4.507 4.350 0.006 0.000 0.278 30 E C -0.788 175.873 176.600 0.102 0.000 0.959 30 E CA -0.513 55.990 56.400 0.171 0.000 0.783 30 E CB 1.513 31.313 29.700 0.167 0.000 1.095 30 E HN 0.510 nan 8.360 nan 0.000 0.399 31 E N 2.587 122.847 120.200 0.101 0.000 2.070 31 E HA 0.211 4.565 4.350 0.006 0.000 0.261 31 E C -0.519 176.114 176.600 0.055 0.000 0.926 31 E CA -0.599 55.837 56.400 0.061 0.000 0.760 31 E CB 1.508 31.234 29.700 0.044 0.000 1.133 31 E HN 0.177 nan 8.360 nan 0.000 0.420 32 V N 3.399 123.343 119.914 0.050 0.000 2.508 32 V HA 0.129 4.253 4.120 0.006 0.000 0.281 32 V C 0.413 176.517 176.094 0.017 0.000 1.041 32 V CA -0.434 61.887 62.300 0.036 0.000 1.016 32 V CB 1.333 33.185 31.823 0.049 0.000 0.984 32 V HN 0.272 nan 8.190 nan 0.000 0.478 33 V N 4.894 124.788 119.914 -0.034 0.000 2.384 33 V HA 0.414 4.537 4.120 0.006 0.000 0.287 33 V C 0.509 176.659 176.094 0.093 0.000 1.020 33 V CA -0.469 61.827 62.300 -0.007 0.000 0.850 33 V CB 1.975 33.710 31.823 -0.147 0.000 0.987 33 V HN 1.050 nan 8.190 nan 0.000 0.436 34 T N 1.594 116.236 114.554 0.148 0.000 2.874 34 T HA 0.294 4.648 4.350 0.006 0.000 0.281 34 T C 1.207 176.061 174.700 0.258 0.000 0.994 34 T CA -0.058 62.144 62.100 0.170 0.000 1.015 34 T CB 1.738 70.671 68.868 0.109 0.000 1.028 34 T HN 0.283 nan 8.240 nan 0.000 0.523 35 V N 1.244 121.265 119.914 0.179 0.000 2.594 35 V HA -0.132 3.992 4.120 0.006 0.000 0.253 35 V C 2.288 178.504 176.094 0.203 0.000 1.069 35 V CA 2.211 64.609 62.300 0.163 0.000 1.082 35 V CB -0.996 30.844 31.823 0.028 0.000 0.680 35 V HN 0.968 nan 8.190 nan 0.000 0.469 36 E N -0.254 120.035 120.200 0.148 0.000 2.015 36 E HA -0.163 4.190 4.350 0.006 0.000 0.191 36 E C 2.199 178.885 176.600 0.144 0.000 0.991 36 E CA 1.880 58.351 56.400 0.118 0.000 0.802 36 E CB -0.642 29.106 29.700 0.080 0.000 0.759 36 E HN 0.583 nan 8.360 nan 0.000 0.447 37 T N 0.900 115.553 114.554 0.166 0.000 2.720 37 T HA -0.219 4.135 4.350 0.006 0.000 0.268 37 T C 1.278 176.116 174.700 0.230 0.000 1.037 37 T CA 1.180 63.379 62.100 0.166 0.000 1.144 37 T CB -0.402 68.564 68.868 0.163 0.000 0.864 37 T HN 0.388 nan 8.240 nan 0.000 0.444 38 W N 1.800 123.170 121.300 0.115 0.000 2.358 38 W HA -0.123 4.541 4.660 0.006 0.000 0.303 38 W C 1.887 178.464 176.519 0.097 0.000 1.208 38 W CA 1.048 58.483 57.345 0.150 0.000 1.274 38 W CB -0.182 29.469 29.460 0.318 0.000 1.138 38 W HN 0.349 nan 8.180 nan 0.000 0.515 39 Q N 0.017 119.916 119.800 0.166 0.000 2.437 39 Q HA -0.192 4.151 4.340 0.006 0.000 0.210 39 Q C 2.023 178.001 176.000 -0.036 0.000 0.972 39 Q CA 0.910 56.728 55.803 0.024 0.000 0.903 39 Q CB -0.263 28.520 28.738 0.076 0.000 0.967 39 Q HN 0.305 nan 8.270 nan 0.000 0.486 40 E N -0.123 120.065 120.200 -0.019 0.000 2.204 40 E HA -0.170 4.184 4.350 0.006 0.000 0.194 40 E C 1.252 177.801 176.600 -0.085 0.000 0.989 40 E CA 1.287 57.668 56.400 -0.031 0.000 0.824 40 E CB 0.119 29.818 29.700 -0.001 0.000 0.756 40 E HN 0.447 nan 8.360 nan 0.000 0.477 41 G N 0.153 108.853 108.800 -0.168 0.000 2.345 41 G HA2 -0.406 3.558 3.960 0.006 0.000 0.218 41 G HA3 -0.406 3.558 3.960 0.006 0.000 0.218 41 G C 1.347 176.122 174.900 -0.208 0.000 1.058 41 G CA 1.171 46.139 45.100 -0.220 0.000 0.632 41 G HN 0.490 nan 8.290 nan 0.000 0.508 42 S N 0.843 116.467 115.700 -0.127 0.000 2.365 42 S HA 0.008 4.482 4.470 0.006 0.000 0.225 42 S C 2.283 176.827 174.600 -0.093 0.000 1.039 42 S CA 1.659 59.805 58.200 -0.089 0.000 1.033 42 S CB -0.454 62.720 63.200 -0.043 0.000 0.887 42 S HN 0.734 nan 8.310 nan 0.000 0.447 43 L N 1.459 122.630 121.223 -0.087 0.000 2.017 43 L HA -0.103 4.240 4.340 0.006 0.000 0.208 43 L C 2.916 179.719 176.870 -0.112 0.000 1.073 43 L CA 2.040 56.869 54.840 -0.018 0.000 0.745 43 L CB -0.537 41.598 42.059 0.126 0.000 0.894 43 L HN 0.448 nan 8.230 nan 0.000 0.432 44 K N -0.134 119.965 120.400 -0.503 0.000 2.074 44 K HA -0.233 4.091 4.320 0.006 0.000 0.209 44 K C 1.912 178.365 176.600 -0.244 0.000 1.048 44 K CA 1.598 57.478 56.287 -0.678 0.000 0.926 44 K CB -0.102 31.730 32.500 -1.114 0.000 0.713 44 K HN 0.410 nan 8.250 nan 0.000 0.444 45 A N 0.732 123.428 122.820 -0.206 0.000 1.972 45 A HA -0.130 4.193 4.320 0.006 0.000 0.219 45 A C 1.991 179.527 177.584 -0.080 0.000 1.169 45 A CA 2.037 54.001 52.037 -0.122 0.000 0.635 45 A CB -0.481 18.456 19.000 -0.106 0.000 0.810 45 A HN 0.553 nan 8.150 nan 0.000 0.446 46 S N -1.918 113.752 115.700 -0.051 0.000 2.527 46 S HA 0.056 4.530 4.470 0.006 0.000 0.222 46 S C 0.586 175.184 174.600 -0.004 0.000 0.985 46 S CA 0.088 58.280 58.200 -0.013 0.000 0.921 46 S CB -1.002 62.214 63.200 0.027 0.000 0.772 46 S HN 0.419 nan 8.310 nan 0.000 0.529 47 C N 2.660 121.952 119.300 -0.014 0.000 2.514 47 C HA 0.388 4.852 4.460 0.006 0.000 0.392 47 C C 1.860 176.594 174.990 -0.427 0.000 1.294 47 C CA -0.782 58.157 59.018 -0.132 0.000 1.957 47 C CB -0.002 27.821 27.740 0.139 0.000 2.541 47 C HN 0.601 nan 8.230 nan 0.000 0.569 48 L N 3.687 124.337 121.223 -0.956 0.000 2.010 48 L HA -0.192 4.151 4.340 0.006 0.000 0.219 48 L C 1.355 177.819 176.870 -0.676 0.000 1.077 48 L CA 2.384 56.714 54.840 -0.850 0.000 0.773 48 L CB -0.540 40.837 42.059 -1.137 0.000 0.892 48 L HN 0.797 nan 8.230 nan 0.000 0.436 49 Y N -0.558 119.577 120.300 -0.275 0.000 2.555 49 Y HA 0.474 5.028 4.550 0.007 0.000 0.259 49 Y C 1.617 177.514 175.900 -0.006 0.000 1.179 49 Y CA -0.206 57.840 58.100 -0.091 0.000 1.230 49 Y CB -0.167 38.271 38.460 -0.037 0.000 1.146 49 Y HN 0.242 nan 8.280 nan 0.000 0.526 50 G N 0.633 109.484 108.800 0.084 0.000 2.198 50 G HA2 -0.252 3.712 3.960 0.006 0.000 0.260 50 G HA3 -0.252 3.712 3.960 0.006 0.000 0.260 50 G C -0.048 175.107 174.900 0.426 0.000 1.025 50 G CA 0.248 45.450 45.100 0.170 0.000 0.769 50 G HN 0.416 nan 8.290 nan 0.000 0.507 51 Q N -1.575 118.487 119.800 0.437 0.000 2.553 51 Q HA 0.769 5.113 4.340 0.006 0.000 0.293 51 Q C -0.295 175.937 176.000 0.386 0.000 1.038 51 Q CA -0.993 55.091 55.803 0.468 0.000 0.777 51 Q CB 1.963 30.892 28.738 0.318 0.000 1.487 51 Q HN 0.228 nan 8.270 nan 0.000 0.426 52 L N 1.488 122.822 121.223 0.186 0.000 2.313 52 L HA 0.629 4.973 4.340 0.006 0.000 0.268 52 L C -2.112 174.915 176.870 0.261 0.000 1.010 52 L CA -2.060 52.863 54.840 0.138 0.000 0.814 52 L CB 1.397 43.289 42.059 -0.278 0.000 1.304 52 L HN 0.457 nan 8.230 nan 0.000 0.441 53 P HA 0.103 nan 4.420 nan 0.000 0.272 53 P C -1.496 175.854 177.300 0.083 0.000 1.230 53 P CA -0.344 62.800 63.100 0.073 0.000 0.788 53 P CB 1.195 32.777 31.700 -0.197 0.000 0.949 54 K N 1.433 121.844 120.400 0.017 0.000 2.324 54 K HA 0.523 4.847 4.320 0.006 0.000 0.253 54 K C -1.859 174.713 176.600 -0.047 0.000 0.932 54 K CA -0.705 55.478 56.287 -0.173 0.000 0.799 54 K CB 1.223 33.647 32.500 -0.126 0.000 1.154 54 K HN 0.367 nan 8.250 nan 0.000 0.425 55 F N 2.092 121.862 119.950 -0.300 0.000 2.576 55 F HA 0.395 4.926 4.527 0.007 0.000 0.313 55 F C -1.353 174.357 175.800 -0.150 0.000 1.078 55 F CA -0.382 57.511 58.000 -0.178 0.000 0.921 55 F CB 2.300 41.196 39.000 -0.172 0.000 1.232 55 F HN 0.511 nan 8.300 nan 0.000 0.459 56 Q N 3.390 122.748 119.800 -0.736 0.000 2.304 56 Q HA 0.282 4.626 4.340 0.006 0.000 0.270 56 Q C -1.982 173.675 176.000 -0.572 0.000 1.035 56 Q CA -0.894 54.622 55.803 -0.479 0.000 0.781 56 Q CB 2.377 30.950 28.738 -0.275 0.000 1.261 56 Q HN 0.502 nan 8.270 nan 0.000 0.444 57 D N 2.038 122.304 120.400 -0.224 0.000 2.408 57 D HA 0.427 5.071 4.640 0.006 0.000 0.261 57 D C 0.588 176.858 176.300 -0.049 0.000 1.190 57 D CA 0.704 54.697 54.000 -0.012 0.000 0.910 57 D CB 0.603 41.611 40.800 0.348 0.000 1.097 57 D HN 0.726 nan 8.370 nan 0.000 0.522 58 G N 4.590 113.322 108.800 -0.113 0.000 2.536 58 G HA2 -0.315 3.648 3.960 0.006 0.000 0.280 58 G HA3 -0.315 3.648 3.960 0.006 0.000 0.280 58 G C 0.615 175.472 174.900 -0.072 0.000 1.152 58 G CA 0.500 45.549 45.100 -0.084 0.000 0.970 58 G HN 0.589 nan 8.290 nan 0.000 0.549 59 D N 0.707 121.079 120.400 -0.047 0.000 2.340 59 D HA 0.180 4.824 4.640 0.006 0.000 0.217 59 D C 1.142 177.418 176.300 -0.040 0.000 1.081 59 D CA -0.092 53.883 54.000 -0.042 0.000 0.842 59 D CB 0.006 40.790 40.800 -0.028 0.000 0.934 59 D HN 0.503 nan 8.370 nan 0.000 0.511 60 L N 1.491 122.688 121.223 -0.043 0.000 2.315 60 L HA 0.240 4.584 4.340 0.006 0.000 0.283 60 L C -0.720 176.106 176.870 -0.075 0.000 1.089 60 L CA 0.187 54.997 54.840 -0.050 0.000 0.833 60 L CB 0.885 42.912 42.059 -0.053 0.000 1.170 60 L HN -0.132 nan 8.230 nan 0.000 0.442 61 T N 5.727 120.241 114.554 -0.067 0.000 2.771 61 T HA 0.528 4.882 4.350 0.006 0.000 0.281 61 T C -0.396 174.234 174.700 -0.117 0.000 0.982 61 T CA -0.452 61.582 62.100 -0.110 0.000 0.978 61 T CB 1.479 70.300 68.868 -0.078 0.000 0.930 61 T HN 0.212 nan 8.240 nan 0.000 0.447 62 L N 3.177 124.292 121.223 -0.179 0.000 2.323 62 L HA 0.678 5.021 4.340 0.006 0.000 0.265 62 L C -0.937 175.730 176.870 -0.339 0.000 1.012 62 L CA -1.077 53.688 54.840 -0.126 0.000 0.820 62 L CB 1.464 43.506 42.059 -0.028 0.000 1.334 62 L HN 0.638 nan 8.230 nan 0.000 0.427 63 Y N 0.104 120.451 120.300 0.078 0.000 2.634 63 Y HA 0.625 5.178 4.550 0.006 0.000 0.340 63 Y C -0.559 175.403 175.900 0.104 0.000 1.058 63 Y CA -0.855 57.313 58.100 0.114 0.000 1.081 63 Y CB 1.375 39.931 38.460 0.160 0.000 1.295 63 Y HN 0.459 nan 8.280 nan 0.000 0.487 64 Q N 0.090 120.051 119.800 0.268 0.000 2.698 64 Q HA -0.135 4.209 4.340 0.006 0.000 0.196 64 Q C 0.886 176.889 176.000 0.005 0.000 1.408 64 Q CA 0.596 56.475 55.803 0.127 0.000 0.519 64 Q CB -0.934 27.881 28.738 0.127 0.000 0.672 64 Q HN 1.005 nan 8.270 nan 0.000 0.319 65 S N 1.360 117.039 115.700 -0.035 0.000 2.374 65 S HA -0.218 4.256 4.470 0.006 0.000 0.227 65 S C 1.188 175.702 174.600 -0.143 0.000 1.037 65 S CA 1.577 59.704 58.200 -0.121 0.000 1.024 65 S CB -0.004 63.130 63.200 -0.111 0.000 0.861 65 S HN 0.648 nan 8.310 nan 0.000 0.456 66 N N 1.198 119.847 118.700 -0.085 0.000 2.309 66 N HA -0.023 4.721 4.740 0.006 0.000 0.182 66 N C 1.682 177.102 175.510 -0.150 0.000 1.018 66 N CA 1.579 54.573 53.050 -0.095 0.000 0.876 66 N CB -0.766 37.709 38.487 -0.020 0.000 0.972 66 N HN 0.521 nan 8.380 nan 0.000 0.434 67 T N 1.795 116.289 114.554 -0.100 0.000 2.821 67 T HA 0.054 4.408 4.350 0.006 0.000 0.267 67 T C 2.135 176.739 174.700 -0.161 0.000 1.046 67 T CA 0.519 62.567 62.100 -0.086 0.000 1.139 67 T CB -0.010 68.854 68.868 -0.007 0.000 0.871 67 T HN 0.161 nan 8.240 nan 0.000 0.454 68 I N 0.714 121.144 120.570 -0.234 0.000 2.179 68 I HA -0.137 4.036 4.170 0.006 0.000 0.242 68 I C 2.285 178.125 176.117 -0.461 0.000 1.088 68 I CA 1.175 62.227 61.300 -0.414 0.000 1.357 68 I CB -0.422 37.221 38.000 -0.596 0.000 1.051 68 I HN 0.186 nan 8.210 nan 0.000 0.409 69 L N 0.213 121.173 121.223 -0.439 0.000 2.012 69 L HA -0.219 4.125 4.340 0.006 0.000 0.210 69 L C 2.831 179.195 176.870 -0.845 0.000 1.073 69 L CA 1.544 56.072 54.840 -0.521 0.000 0.748 69 L CB -0.521 41.328 42.059 -0.350 0.000 0.891 69 L HN 0.179 nan 8.230 nan 0.000 0.431 70 R N -1.361 118.630 120.500 -0.849 0.000 2.092 70 R HA -0.203 4.141 4.340 0.006 0.000 0.231 70 R C 2.284 178.379 176.300 -0.341 0.000 1.119 70 R CA 1.380 56.962 56.100 -0.862 0.000 0.970 70 R CB -0.476 29.590 30.300 -0.390 0.000 0.864 70 R HN 0.395 nan 8.270 nan 0.000 0.440 71 H N 0.663 119.552 119.070 -0.301 0.000 2.321 71 H HA -0.079 4.481 4.556 0.006 0.000 0.300 71 H C 1.686 176.922 175.328 -0.154 0.000 1.087 71 H CA 1.407 57.361 56.048 -0.157 0.000 1.319 71 H CB -0.030 29.654 29.762 -0.130 0.000 1.379 71 H HN -0.029 nan 8.280 nan 0.000 0.501 72 L N 0.181 121.163 121.223 -0.401 0.000 2.093 72 L HA 0.010 4.354 4.340 0.006 0.000 0.208 72 L C 2.777 179.483 176.870 -0.273 0.000 1.085 72 L CA 1.863 56.461 54.840 -0.405 0.000 0.755 72 L CB -1.418 40.370 42.059 -0.452 0.000 0.904 72 L HN 0.568 nan 8.230 nan 0.000 0.435 73 G N -1.406 107.230 108.800 -0.273 0.000 2.422 73 G HA2 -0.285 3.679 3.960 0.006 0.000 0.218 73 G HA3 -0.285 3.679 3.960 0.006 0.000 0.218 73 G C 1.939 176.902 174.900 0.104 0.000 1.146 73 G CA 0.734 45.794 45.100 -0.065 0.000 0.769 73 G HN 0.286 nan 8.290 nan 0.000 0.547 74 R N 0.112 120.670 120.500 0.096 0.000 2.062 74 R HA -0.046 4.297 4.340 0.006 0.000 0.229 74 R C 2.985 179.284 176.300 -0.002 0.000 1.128 74 R CA 1.908 58.089 56.100 0.135 0.000 0.960 74 R CB -0.371 29.989 30.300 0.100 0.000 0.855 74 R HN 0.452 nan 8.270 nan 0.000 0.432 75 T N -1.445 113.033 114.554 -0.127 0.000 2.942 75 T HA -0.030 4.324 4.350 0.006 0.000 0.265 75 T C 1.456 176.127 174.700 -0.048 0.000 1.062 75 T CA 0.610 62.644 62.100 -0.111 0.000 1.139 75 T CB 0.052 68.794 68.868 -0.211 0.000 0.883 75 T HN 0.055 nan 8.240 nan 0.000 0.468 76 L N 1.115 122.305 121.223 -0.054 0.000 2.592 76 L HA 0.489 4.832 4.340 0.006 0.000 0.227 76 L C 1.779 178.651 176.870 0.004 0.000 1.127 76 L CA 0.548 55.374 54.840 -0.023 0.000 0.884 76 L CB -0.677 41.350 42.059 -0.053 0.000 1.065 76 L HN 0.642 nan 8.230 nan 0.000 0.457 77 G N 0.418 109.234 108.800 0.028 0.000 2.212 77 G HA2 -0.249 3.715 3.960 0.006 0.000 0.255 77 G HA3 -0.249 3.715 3.960 0.006 0.000 0.255 77 G C 0.317 175.253 174.900 0.060 0.000 1.062 77 G CA 0.240 45.370 45.100 0.050 0.000 0.815 77 G HN 0.301 nan 8.290 nan 0.000 0.497 78 L N -0.734 120.546 121.223 0.095 0.000 3.100 78 L HA 0.415 4.759 4.340 0.006 0.000 0.259 78 L C 0.345 177.316 176.870 0.169 0.000 1.316 78 L CA -0.594 54.297 54.840 0.085 0.000 0.992 78 L CB 0.289 42.403 42.059 0.091 0.000 1.390 78 L HN 0.189 nan 8.230 nan 0.000 0.550 79 Y N 1.091 121.447 120.300 0.093 0.000 2.666 79 Y HA 0.520 5.074 4.550 0.007 0.000 0.264 79 Y C 0.884 176.809 175.900 0.042 0.000 1.054 79 Y CA -0.574 57.606 58.100 0.134 0.000 1.121 79 Y CB 0.739 39.302 38.460 0.170 0.000 1.190 79 Y HN 0.338 nan 8.280 nan 0.000 0.587 80 G N 1.322 110.222 108.800 0.167 0.000 2.781 80 G HA2 -0.278 3.686 3.960 0.006 0.000 0.683 80 G HA3 -0.278 3.686 3.960 0.006 0.000 0.683 80 G C 0.649 175.589 174.900 0.068 0.000 1.390 80 G CA -0.155 45.001 45.100 0.094 0.000 0.850 80 G HN 0.451 nan 8.290 nan 0.000 0.557 81 K N -0.414 120.010 120.400 0.040 0.000 2.361 81 K HA 0.281 4.605 4.320 0.006 0.000 0.196 81 K C 0.579 177.191 176.600 0.021 0.000 1.039 81 K CA 1.512 57.816 56.287 0.028 0.000 1.001 81 K CB 0.190 32.703 32.500 0.022 0.000 0.795 81 K HN 0.865 nan 8.250 nan 0.000 0.495 82 D N -1.138 119.274 120.400 0.020 0.000 2.759 82 D HA 0.014 4.657 4.640 0.006 0.000 0.321 82 D C 0.362 176.662 176.300 0.000 0.000 1.267 82 D CA -0.808 53.196 54.000 0.006 0.000 0.933 82 D CB 0.578 41.381 40.800 0.006 0.000 1.431 82 D HN -0.117 nan 8.370 nan 0.000 0.504 83 Q N -0.794 118.999 119.800 -0.012 0.000 2.124 83 Q HA -0.221 4.123 4.340 0.006 0.000 0.202 83 Q C 1.822 177.823 176.000 0.001 0.000 0.977 83 Q CA 1.713 57.504 55.803 -0.020 0.000 0.850 83 Q CB -0.037 28.688 28.738 -0.023 0.000 0.901 83 Q HN 0.604 nan 8.270 nan 0.000 0.429 84 Q N 0.980 120.784 119.800 0.007 0.000 2.050 84 Q HA -0.217 4.127 4.340 0.006 0.000 0.202 84 Q C 1.702 177.717 176.000 0.025 0.000 0.980 84 Q CA 1.431 57.242 55.803 0.013 0.000 0.840 84 Q CB 0.127 28.870 28.738 0.010 0.000 0.898 84 Q HN 0.388 nan 8.270 nan 0.000 0.424 85 E N -0.065 120.153 120.200 0.030 0.000 2.106 85 E HA -0.178 4.176 4.350 0.006 0.000 0.192 85 E C 1.956 178.603 176.600 0.079 0.000 0.984 85 E CA 0.771 57.196 56.400 0.042 0.000 0.806 85 E CB -0.129 29.595 29.700 0.040 0.000 0.750 85 E HN 0.493 nan 8.360 nan 0.000 0.458 86 A N 1.704 124.583 122.820 0.097 0.000 1.908 86 A HA -0.149 4.175 4.320 0.006 0.000 0.218 86 A C 2.413 180.112 177.584 0.192 0.000 1.181 86 A CA 1.783 53.931 52.037 0.185 0.000 0.627 86 A CB -0.557 18.430 19.000 -0.022 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.445 87 A N -0.307 122.569 122.820 0.094 0.000 1.930 87 A HA 0.009 4.333 4.320 0.006 0.000 0.217 87 A C 2.144 179.771 177.584 0.072 0.000 1.175 87 A CA 1.415 53.500 52.037 0.081 0.000 0.627 87 A CB -0.545 18.480 19.000 0.042 0.000 0.815 87 A HN 0.479 nan 8.150 nan 0.000 0.443 88 L N -0.556 120.697 121.223 0.049 0.000 2.093 88 L HA -0.128 4.216 4.340 0.006 0.000 0.208 88 L C 2.468 179.339 176.870 0.002 0.000 1.085 88 L CA 0.846 55.698 54.840 0.020 0.000 0.755 88 L CB -0.644 41.420 42.059 0.008 0.000 0.904 88 L HN 0.225 nan 8.230 nan 0.000 0.435 89 V N -0.199 119.715 119.914 -0.000 0.000 2.343 89 V HA -0.285 3.839 4.120 0.006 0.000 0.247 89 V C 2.156 178.183 176.094 -0.112 0.000 1.051 89 V CA 1.856 64.075 62.300 -0.135 0.000 1.036 89 V CB -0.486 31.213 31.823 -0.206 0.000 0.654 89 V HN 0.420 nan 8.190 nan 0.000 0.451 90 D N -0.579 119.871 120.400 0.084 0.000 2.117 90 D HA -0.198 4.445 4.640 0.006 0.000 0.197 90 D C 2.070 178.421 176.300 0.085 0.000 0.987 90 D CA 1.578 55.671 54.000 0.155 0.000 0.829 90 D CB -0.237 40.695 40.800 0.220 0.000 0.961 90 D HN 0.396 nan 8.370 nan 0.000 0.460 91 M N 0.359 119.993 119.600 0.056 0.000 2.159 91 M HA -0.165 4.318 4.480 0.006 0.000 0.263 91 M C 1.881 178.204 176.300 0.039 0.000 1.063 91 M CA 1.166 56.488 55.300 0.037 0.000 1.110 91 M CB 0.142 32.751 32.600 0.015 0.000 1.374 91 M HN -0.151 nan 8.290 nan 0.000 0.411 92 V N 0.849 120.780 119.914 0.028 0.000 2.307 92 V HA -0.266 3.858 4.120 0.006 0.000 0.245 92 V C 2.016 178.169 176.094 0.097 0.000 1.045 92 V CA 2.238 64.585 62.300 0.080 0.000 1.024 92 V CB -1.117 30.711 31.823 0.009 0.000 0.651 92 V HN 0.564 nan 8.190 nan 0.000 0.449 93 N N 0.374 119.083 118.700 0.016 0.000 2.120 93 N HA -0.185 4.559 4.740 0.006 0.000 0.188 93 N C 1.452 177.022 175.510 0.099 0.000 1.024 93 N CA 1.600 54.680 53.050 0.051 0.000 0.852 93 N CB -0.212 38.345 38.487 0.115 0.000 1.003 93 N HN 0.429 nan 8.380 nan 0.000 0.424 94 D N -1.026 119.434 120.400 0.100 0.000 2.178 94 D HA -0.045 4.599 4.640 0.006 0.000 0.201 94 D C 1.831 178.193 176.300 0.104 0.000 0.980 94 D CA 1.199 55.255 54.000 0.092 0.000 0.842 94 D CB -0.759 40.086 40.800 0.075 0.000 0.948 94 D HN 0.433 nan 8.370 nan 0.000 0.472 95 G N 0.454 109.334 108.800 0.134 0.000 2.402 95 G HA2 -0.186 3.778 3.960 0.006 0.000 0.216 95 G HA3 -0.186 3.778 3.960 0.006 0.000 0.216 95 G C 1.842 176.929 174.900 0.313 0.000 1.162 95 G CA 0.655 45.869 45.100 0.190 0.000 0.777 95 G HN 0.229 nan 8.290 nan 0.000 0.539 96 V N 1.020 121.090 119.914 0.259 0.000 2.287 96 V HA -0.177 3.947 4.120 0.006 0.000 0.248 96 V C 2.693 178.847 176.094 0.101 0.000 1.053 96 V CA 2.341 64.695 62.300 0.089 0.000 1.027 96 V CB -0.355 31.439 31.823 -0.049 0.000 0.646 96 V HN 0.484 nan 8.190 nan 0.000 0.447 97 E N 0.657 120.918 120.200 0.101 0.000 2.085 97 E HA -0.240 4.114 4.350 0.006 0.000 0.194 97 E C 1.772 178.440 176.600 0.113 0.000 0.994 97 E CA 1.778 58.235 56.400 0.096 0.000 0.801 97 E CB -0.409 29.340 29.700 0.082 0.000 0.743 97 E HN 0.594 nan 8.360 nan 0.000 0.453 98 D N -0.339 120.131 120.400 0.117 0.000 2.097 98 D HA -0.147 4.497 4.640 0.006 0.000 0.195 98 D C 1.855 178.244 176.300 0.147 0.000 0.989 98 D CA 1.010 55.078 54.000 0.113 0.000 0.827 98 D CB -0.362 40.492 40.800 0.090 0.000 0.966 98 D HN 0.231 nan 8.370 nan 0.000 0.456 99 L N 0.918 122.244 121.223 0.171 0.000 2.141 99 L HA -0.033 4.310 4.340 0.006 0.000 0.209 99 L C 2.174 179.218 176.870 0.290 0.000 1.094 99 L CA 1.429 56.396 54.840 0.212 0.000 0.763 99 L CB -0.410 41.761 42.059 0.186 0.000 0.908 99 L HN -0.129 nan 8.230 nan 0.000 0.437 100 R N -1.461 119.176 120.500 0.229 0.000 2.096 100 R HA -0.174 4.170 4.340 0.006 0.000 0.235 100 R C 2.335 178.810 176.300 0.291 0.000 1.127 100 R CA 1.839 58.089 56.100 0.250 0.000 0.968 100 R CB -0.576 29.816 30.300 0.154 0.000 0.861 100 R HN 0.497 nan 8.270 nan 0.000 0.440 101 C N 0.739 120.170 119.300 0.217 0.000 2.425 101 C HA -0.037 4.427 4.460 0.006 0.000 0.277 101 C C 2.365 177.484 174.990 0.215 0.000 1.280 101 C CA 0.826 59.955 59.018 0.186 0.000 1.744 101 C CB -0.574 27.245 27.740 0.132 0.000 1.989 101 C HN 0.511 nan 8.230 nan 0.000 0.491 102 K N -0.469 120.090 120.400 0.266 0.000 2.057 102 K HA -0.172 4.151 4.320 0.006 0.000 0.206 102 K C 1.941 178.761 176.600 0.368 0.000 1.050 102 K CA 1.579 58.062 56.287 0.326 0.000 0.935 102 K CB -0.400 32.326 32.500 0.377 0.000 0.715 102 K HN 0.643 nan 8.250 nan 0.000 0.439 103 Y N 1.820 122.286 120.300 0.276 0.000 2.145 103 Y HA -0.200 4.352 4.550 0.004 0.000 0.286 103 Y C 1.871 177.779 175.900 0.013 0.000 1.145 103 Y CA 1.385 59.528 58.100 0.070 0.000 1.148 103 Y CB -0.201 38.334 38.460 0.124 0.000 0.981 103 Y HN -0.082 nan 8.280 nan 0.000 0.507 104 I N -0.730 119.944 120.570 0.173 0.000 2.226 104 I HA -0.332 3.842 4.170 0.006 0.000 0.245 104 I C 2.796 178.990 176.117 0.130 0.000 1.100 104 I CA 1.692 63.092 61.300 0.167 0.000 1.374 104 I CB -0.638 37.519 38.000 0.262 0.000 1.057 104 I HN 0.263 nan 8.210 nan 0.000 0.413 105 S N 0.880 116.639 115.700 0.098 0.000 2.368 105 S HA -0.193 4.281 4.470 0.006 0.000 0.225 105 S C 1.991 176.598 174.600 0.012 0.000 1.030 105 S CA 1.422 59.670 58.200 0.081 0.000 0.999 105 S CB -0.307 62.950 63.200 0.094 0.000 0.844 105 S HN 0.346 nan 8.310 nan 0.000 0.459 106 L N 1.793 122.957 121.223 -0.097 0.000 1.994 106 L HA -0.002 4.342 4.340 0.006 0.000 0.208 106 L C 2.062 178.821 176.870 -0.185 0.000 1.071 106 L CA 1.758 56.478 54.840 -0.199 0.000 0.745 106 L CB -0.719 41.045 42.059 -0.492 0.000 0.892 106 L HN 0.278 nan 8.230 nan 0.000 0.431 107 I N -0.756 119.612 120.570 -0.336 0.000 2.163 107 I HA -0.325 3.848 4.170 0.006 0.000 0.243 107 I C 2.460 178.338 176.117 -0.398 0.000 1.085 107 I CA 1.885 62.935 61.300 -0.418 0.000 1.347 107 I CB -1.449 36.102 38.000 -0.749 0.000 1.044 107 I HN 0.327 nan 8.210 nan 0.000 0.408 108 Y N 0.182 120.410 120.300 -0.119 0.000 2.503 108 Y HA 0.002 4.555 4.550 0.006 0.000 0.278 108 Y C 2.564 178.437 175.900 -0.045 0.000 1.111 108 Y CA 0.791 58.844 58.100 -0.078 0.000 1.270 108 Y CB -0.392 38.028 38.460 -0.067 0.000 1.063 108 Y HN 0.066 nan 8.280 nan 0.000 0.548 109 T N -0.425 114.185 114.554 0.093 0.000 3.004 109 T HA 0.021 4.374 4.350 0.006 0.000 0.243 109 T C 0.391 175.111 174.700 0.035 0.000 1.020 109 T CA 0.838 62.975 62.100 0.061 0.000 1.145 109 T CB -0.204 68.698 68.868 0.056 0.000 0.876 109 T HN 0.491 nan 8.240 nan 0.000 0.449 110 N N -0.222 118.490 118.700 0.020 0.000 2.732 110 N HA 0.197 4.940 4.740 0.006 0.000 0.230 110 N C 0.156 175.666 175.510 0.000 0.000 1.487 110 N CA -0.420 52.640 53.050 0.016 0.000 0.765 110 N CB -0.168 38.325 38.487 0.010 0.000 1.384 110 N HN 0.070 nan 8.380 nan 0.000 0.530 111 Y N 1.484 121.716 120.300 -0.114 0.000 2.089 111 Y HA -0.188 4.373 4.550 0.018 0.000 0.282 111 Y C 1.846 177.692 175.900 -0.090 0.000 1.139 111 Y CA 1.943 59.957 58.100 -0.143 0.000 1.123 111 Y CB 0.185 38.537 38.460 -0.179 0.000 0.980 111 Y HN 0.349 nan 8.280 nan 0.000 0.493 112 E N 0.461 120.716 120.200 0.091 0.000 2.049 112 E HA -0.234 4.120 4.350 0.006 0.000 0.198 112 E C 2.354 178.916 176.600 -0.063 0.000 1.007 112 E CA 1.760 58.172 56.400 0.021 0.000 0.809 112 E CB -0.802 28.939 29.700 0.068 0.000 0.749 112 E HN 0.571 nan 8.360 nan 0.000 0.450 113 A N 0.203 123.001 122.820 -0.035 0.000 1.855 113 A HA -0.002 4.322 4.320 0.006 0.000 0.215 113 A C 2.373 179.927 177.584 -0.049 0.000 1.191 113 A CA 1.690 53.708 52.037 -0.032 0.000 0.613 113 A CB -1.031 17.964 19.000 -0.009 0.000 0.829 113 A HN 0.342 nan 8.150 nan 0.000 0.442 114 G N -0.993 107.769 108.800 -0.062 0.000 2.920 114 G HA2 -0.024 3.940 3.960 0.006 0.000 0.208 114 G HA3 -0.024 3.940 3.960 0.006 0.000 0.208 114 G C 1.353 176.211 174.900 -0.071 0.000 1.159 114 G CA 0.750 45.825 45.100 -0.043 0.000 0.784 114 G HN 0.559 nan 8.290 nan 0.000 0.535 115 K N 0.712 120.987 120.400 -0.207 0.000 2.063 115 K HA -0.147 4.177 4.320 0.006 0.000 0.208 115 K C 1.666 178.226 176.600 -0.066 0.000 1.048 115 K CA 1.666 57.795 56.287 -0.263 0.000 0.928 115 K CB -0.024 32.158 32.500 -0.530 0.000 0.713 115 K HN 0.139 nan 8.250 nan 0.000 0.442 116 D N 0.910 121.283 120.400 -0.045 0.000 2.097 116 D HA -0.138 4.506 4.640 0.006 0.000 0.197 116 D C 1.596 177.920 176.300 0.042 0.000 0.984 116 D CA 1.121 55.123 54.000 0.003 0.000 0.826 116 D CB -0.337 40.458 40.800 -0.008 0.000 0.973 116 D HN 0.252 nan 8.370 nan 0.000 0.460 117 D N -0.200 120.228 120.400 0.046 0.000 2.117 117 D HA -0.162 4.482 4.640 0.006 0.000 0.197 117 D C 1.933 178.283 176.300 0.084 0.000 0.987 117 D CA 0.598 54.630 54.000 0.054 0.000 0.829 117 D CB -0.508 40.320 40.800 0.047 0.000 0.961 117 D HN 0.270 nan 8.370 nan 0.000 0.460 118 Y N 1.416 121.717 120.300 0.001 0.000 2.145 118 Y HA -0.230 4.323 4.550 0.004 0.000 0.286 118 Y C 2.214 178.148 175.900 0.056 0.000 1.145 118 Y CA 1.209 59.328 58.100 0.031 0.000 1.148 118 Y CB -0.231 38.241 38.460 0.021 0.000 0.981 118 Y HN -0.195 nan 8.280 nan 0.000 0.507 119 V N 0.475 120.533 119.914 0.240 0.000 2.515 119 V HA -0.287 3.837 4.120 0.006 0.000 0.250 119 V C 2.090 178.227 176.094 0.072 0.000 1.058 119 V CA 2.177 64.581 62.300 0.173 0.000 1.064 119 V CB -0.553 31.359 31.823 0.149 0.000 0.675 119 V HN 0.342 nan 8.190 nan 0.000 0.461 120 K N 0.671 121.097 120.400 0.044 0.000 2.097 120 K HA -0.031 4.293 4.320 0.006 0.000 0.205 120 K C 2.150 178.748 176.600 -0.003 0.000 1.050 120 K CA 1.438 57.738 56.287 0.022 0.000 0.938 120 K CB -0.334 32.176 32.500 0.018 0.000 0.718 120 K HN 0.465 nan 8.250 nan 0.000 0.442 121 A N 1.105 123.897 122.820 -0.045 0.000 2.169 121 A HA 0.028 4.352 4.320 0.006 0.000 0.212 121 A C 1.929 179.445 177.584 -0.115 0.000 1.153 121 A CA 0.372 52.359 52.037 -0.083 0.000 0.756 121 A CB -0.388 18.541 19.000 -0.118 0.000 0.813 121 A HN 0.165 nan 8.150 nan 0.000 0.471 122 L N -0.163 120.987 121.223 -0.122 0.000 2.021 122 L HA -0.182 4.162 4.340 0.006 0.000 0.215 122 L C -0.466 176.394 176.870 -0.018 0.000 1.074 122 L CA 2.098 56.876 54.840 -0.103 0.000 0.760 122 L CB -1.200 40.863 42.059 0.005 0.000 0.889 122 L HN 0.246 nan 8.230 nan 0.000 0.433 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.422 178.818 177.300 0.160 0.000 1.153 123 P CA 1.817 65.070 63.100 0.256 0.000 0.858 123 P CB -0.222 31.602 31.700 0.208 0.000 0.789 124 G N -0.596 108.233 108.800 0.048 0.000 2.422 124 G HA2 -0.231 3.733 3.960 0.006 0.000 0.218 124 G HA3 -0.231 3.733 3.960 0.006 0.000 0.218 124 G C 1.534 176.400 174.900 -0.057 0.000 1.140 124 G CA 0.507 45.608 45.100 0.001 0.000 0.775 124 G HN 0.226 nan 8.290 nan 0.000 0.545 125 Q N -0.085 119.665 119.800 -0.084 0.000 2.172 125 Q HA 0.151 4.495 4.340 0.006 0.000 0.200 125 Q C 2.640 178.574 176.000 -0.110 0.000 0.964 125 Q CA 0.563 56.304 55.803 -0.103 0.000 0.855 125 Q CB -0.151 28.516 28.738 -0.120 0.000 0.918 125 Q HN 0.501 nan 8.270 nan 0.000 0.444 126 L N -0.008 121.106 121.223 -0.182 0.000 2.307 126 L HA -0.029 4.315 4.340 0.006 0.000 0.211 126 L C 2.245 178.859 176.870 -0.426 0.000 1.099 126 L CA 0.402 55.054 54.840 -0.314 0.000 0.816 126 L CB -0.194 41.453 42.059 -0.687 0.000 0.952 126 L HN 0.095 nan 8.230 nan 0.000 0.455 127 K N 0.482 120.708 120.400 -0.291 0.000 2.089 127 K HA -0.208 4.116 4.320 0.006 0.000 0.210 127 K C -0.400 176.089 176.600 -0.185 0.000 1.048 127 K CA 1.820 58.046 56.287 -0.102 0.000 0.926 127 K CB -1.055 31.479 32.500 0.056 0.000 0.714 127 K HN 0.218 nan 8.250 nan 0.000 0.448 128 P HA -0.172 nan 4.420 nan 0.000 0.216 128 P C 0.831 177.835 177.300 -0.493 0.000 1.150 128 P CA 1.357 64.182 63.100 -0.458 0.000 0.843 128 P CB 0.002 31.291 31.700 -0.685 0.000 0.787 129 F N -0.716 119.118 119.950 -0.193 0.000 2.293 129 F HA -0.047 4.482 4.527 0.004 0.000 0.297 129 F C 2.405 178.073 175.800 -0.219 0.000 1.089 129 F CA 0.915 58.782 58.000 -0.221 0.000 1.377 129 F CB -1.149 37.694 39.000 -0.262 0.000 1.051 129 F HN -0.064 nan 8.300 nan 0.000 0.511 130 E N 0.396 120.563 120.200 -0.056 0.000 2.106 130 E HA -0.137 4.216 4.350 0.006 0.000 0.192 130 E C 2.018 178.607 176.600 -0.019 0.000 0.984 130 E CA 1.941 58.334 56.400 -0.011 0.000 0.806 130 E CB -0.432 29.340 29.700 0.120 0.000 0.750 130 E HN 0.233 nan 8.360 nan 0.000 0.458 131 T N 0.851 115.376 114.554 -0.047 0.000 2.708 131 T HA -0.104 4.250 4.350 0.006 0.000 0.266 131 T C 1.850 176.513 174.700 -0.063 0.000 1.037 131 T CA 1.343 63.412 62.100 -0.053 0.000 1.146 131 T CB -0.319 68.502 68.868 -0.078 0.000 0.865 131 T HN 0.115 nan 8.240 nan 0.000 0.435 132 L N 0.239 121.411 121.223 -0.085 0.000 2.042 132 L HA -0.110 4.234 4.340 0.006 0.000 0.210 132 L C 2.464 179.294 176.870 -0.067 0.000 1.076 132 L CA 0.805 55.602 54.840 -0.073 0.000 0.749 132 L CB -0.550 41.469 42.059 -0.066 0.000 0.893 132 L HN 0.196 nan 8.230 nan 0.000 0.432 133 L N -0.116 121.055 121.223 -0.086 0.000 2.017 133 L HA -0.202 4.142 4.340 0.006 0.000 0.208 133 L C 2.920 179.757 176.870 -0.054 0.000 1.073 133 L CA 2.212 56.992 54.840 -0.099 0.000 0.745 133 L CB -0.918 41.055 42.059 -0.143 0.000 0.894 133 L HN 0.420 nan 8.230 nan 0.000 0.432 134 S N -1.629 114.049 115.700 -0.037 0.000 2.419 134 S HA -0.226 4.247 4.470 0.006 0.000 0.233 134 S C 1.691 176.278 174.600 -0.022 0.000 1.016 134 S CA 1.023 59.210 58.200 -0.022 0.000 0.974 134 S CB -0.468 62.725 63.200 -0.011 0.000 0.786 134 S HN 0.628 nan 8.310 nan 0.000 0.492 135 Q N 0.754 120.537 119.800 -0.028 0.000 2.403 135 Q HA 0.257 4.600 4.340 0.006 0.000 0.203 135 Q C -0.055 175.934 176.000 -0.018 0.000 0.932 135 Q CA 0.050 55.840 55.803 -0.023 0.000 0.945 135 Q CB -0.009 28.713 28.738 -0.027 0.000 1.045 135 Q HN 0.517 nan 8.270 nan 0.000 0.511 136 N N 0.923 119.610 118.700 -0.020 0.000 2.626 136 N HA 0.065 4.809 4.740 0.006 0.000 0.242 136 N C -1.109 174.394 175.510 -0.012 0.000 1.005 136 N CA -0.107 52.936 53.050 -0.011 0.000 0.905 136 N CB 0.353 38.836 38.487 -0.007 0.000 1.128 136 N HN -0.013 nan 8.380 nan 0.000 0.512 137 Q N 2.160 121.956 119.800 -0.008 0.000 2.435 137 Q HA -0.211 4.133 4.340 0.006 0.000 0.286 137 Q C 0.706 176.695 176.000 -0.017 0.000 1.229 137 Q CA 0.894 56.691 55.803 -0.010 0.000 0.884 137 Q CB -1.747 26.985 28.738 -0.009 0.000 1.245 137 Q HN 0.974 nan 8.270 nan 0.000 0.488 138 G N -1.547 107.244 108.800 -0.016 0.000 2.225 138 G HA2 -0.159 3.804 3.960 0.006 0.000 0.267 138 G HA3 -0.159 3.804 3.960 0.006 0.000 0.267 138 G C 0.742 175.631 174.900 -0.019 0.000 1.024 138 G CA 0.713 45.803 45.100 -0.016 0.000 0.784 138 G HN 1.631 nan 8.290 nan 0.000 0.507 139 G N -1.136 107.648 108.800 -0.027 0.000 2.160 139 G HA2 -0.301 3.663 3.960 0.006 0.000 0.251 139 G HA3 -0.301 3.663 3.960 0.006 0.000 0.251 139 G C 1.141 176.024 174.900 -0.029 0.000 1.008 139 G CA 1.302 46.383 45.100 -0.031 0.000 0.724 139 G HN 0.768 nan 8.290 nan 0.000 0.514 140 K N -0.181 120.192 120.400 -0.046 0.000 2.305 140 K HA 0.068 4.391 4.320 0.006 0.000 0.199 140 K C 2.179 178.692 176.600 -0.145 0.000 1.047 140 K CA 1.688 57.933 56.287 -0.071 0.000 0.976 140 K CB -0.067 32.399 32.500 -0.056 0.000 0.765 140 K HN 0.735 nan 8.250 nan 0.000 0.474 141 T N -1.887 112.563 114.554 -0.173 0.000 1.878 141 T HA 0.356 4.710 4.350 0.006 0.000 0.182 141 T C 0.597 174.985 174.700 -0.520 0.000 0.686 141 T CA -0.456 61.401 62.100 -0.406 0.000 1.483 141 T CB -0.199 68.538 68.868 -0.218 0.000 3.294 141 T HN -0.137 nan 8.240 nan 0.000 0.405 142 F N -0.500 119.487 119.950 0.063 0.000 2.525 142 F HA 0.628 5.158 4.527 0.006 0.000 0.346 142 F C 1.448 177.273 175.800 0.042 0.000 1.072 142 F CA -1.433 56.633 58.000 0.110 0.000 1.033 142 F CB 0.430 39.443 39.000 0.021 0.000 1.324 142 F HN 0.210 nan 8.300 nan 0.000 0.491 143 I N 0.411 121.114 120.570 0.221 0.000 2.361 143 I HA -0.031 4.143 4.170 0.006 0.000 0.251 143 I C 0.015 176.133 176.117 0.002 0.000 1.133 143 I CA 1.362 62.649 61.300 -0.021 0.000 1.413 143 I CB -0.004 37.942 38.000 -0.090 0.000 1.073 143 I HN 0.099 nan 8.210 nan 0.000 0.424 144 V N 0.735 120.674 119.914 0.042 0.000 2.612 144 V HA 0.701 4.825 4.120 0.006 0.000 0.301 144 V C 0.258 176.386 176.094 0.056 0.000 1.059 144 V CA -0.306 62.006 62.300 0.020 0.000 0.886 144 V CB 0.626 32.434 31.823 -0.025 0.000 1.007 144 V HN 0.594 nan 8.190 nan 0.000 0.426 145 G N 4.849 113.685 108.800 0.060 0.000 2.645 145 G HA2 -0.167 3.796 3.960 0.006 0.000 0.239 145 G HA3 -0.167 3.796 3.960 0.006 0.000 0.239 145 G C 0.007 174.995 174.900 0.147 0.000 1.331 145 G CA 0.386 45.531 45.100 0.075 0.000 0.890 145 G HN 1.119 nan 8.290 nan 0.000 0.572 146 D N -0.064 120.428 120.400 0.153 0.000 2.462 146 D HA 0.227 4.871 4.640 0.006 0.000 0.221 146 D C 0.821 177.317 176.300 0.327 0.000 1.173 146 D CA 0.784 54.929 54.000 0.241 0.000 0.831 146 D CB -0.022 40.857 40.800 0.133 0.000 1.001 146 D HN 1.035 nan 8.370 nan 0.000 0.499 147 Q N -0.436 119.442 119.800 0.131 0.000 2.372 147 Q HA 0.455 4.799 4.340 0.006 0.000 0.273 147 Q C -0.685 174.876 176.000 -0.731 0.000 1.078 147 Q CA -1.086 54.585 55.803 -0.221 0.000 0.806 147 Q CB 2.124 30.795 28.738 -0.112 0.000 1.332 147 Q HN 0.077 nan 8.270 nan 0.000 0.435 148 I N 2.409 122.160 120.570 -1.364 0.000 2.754 148 I HA 0.116 4.290 4.170 0.006 0.000 0.285 148 I C -0.280 175.542 176.117 -0.493 0.000 1.166 148 I CA 0.491 61.061 61.300 -1.218 0.000 1.417 148 I CB 0.751 38.113 38.000 -1.063 0.000 1.382 148 I HN 0.960 nan 8.210 nan 0.000 0.588 149 S N 5.165 120.636 115.700 -0.382 0.000 2.704 149 S HA 0.362 4.835 4.470 0.006 0.000 0.296 149 S C 0.531 175.023 174.600 -0.180 0.000 1.138 149 S CA -0.677 57.375 58.200 -0.246 0.000 0.875 149 S CB 1.149 64.148 63.200 -0.335 0.000 1.151 149 S HN 0.636 nan 8.310 nan 0.000 0.500 150 F N 0.023 119.913 119.950 -0.100 0.000 2.269 150 F HA 0.255 4.785 4.527 0.006 0.000 0.301 150 F C 2.167 177.943 175.800 -0.040 0.000 1.082 150 F CA 0.635 58.623 58.000 -0.020 0.000 1.360 150 F CB -1.032 37.856 39.000 -0.186 0.000 1.041 150 F HN 0.631 nan 8.300 nan 0.000 0.512 151 A N 0.720 123.084 122.820 -0.760 0.000 1.969 151 A HA -0.151 4.173 4.320 0.006 0.000 0.218 151 A C 2.035 179.493 177.584 -0.210 0.000 1.169 151 A CA 1.712 53.464 52.037 -0.476 0.000 0.635 151 A CB -0.932 17.734 19.000 -0.557 0.000 0.810 151 A HN 0.459 nan 8.150 nan 0.000 0.445 152 D N -0.999 119.265 120.400 -0.227 0.000 2.097 152 D HA -0.170 4.474 4.640 0.006 0.000 0.195 152 D C 1.682 177.860 176.300 -0.203 0.000 0.989 152 D CA 1.562 55.464 54.000 -0.164 0.000 0.827 152 D CB -0.310 40.310 40.800 -0.301 0.000 0.966 152 D HN 0.599 nan 8.370 nan 0.000 0.456 153 Y N 1.056 121.322 120.300 -0.057 0.000 2.181 153 Y HA -0.148 4.405 4.550 0.006 0.000 0.288 153 Y C 2.285 178.157 175.900 -0.046 0.000 1.146 153 Y CA 0.874 58.938 58.100 -0.060 0.000 1.164 153 Y CB -0.591 37.818 38.460 -0.085 0.000 0.982 153 Y HN -0.040 nan 8.280 nan 0.000 0.515 154 N N 0.384 119.140 118.700 0.094 0.000 2.142 154 N HA -0.135 4.609 4.740 0.006 0.000 0.186 154 N C 1.786 177.277 175.510 -0.033 0.000 1.023 154 N CA 0.847 53.918 53.050 0.035 0.000 0.852 154 N CB -0.409 38.103 38.487 0.042 0.000 0.998 154 N HN 0.309 nan 8.380 nan 0.000 0.424 155 L N 0.348 121.525 121.223 -0.077 0.000 2.056 155 L HA 0.022 4.366 4.340 0.006 0.000 0.207 155 L C 2.079 178.908 176.870 -0.068 0.000 1.078 155 L CA 1.234 55.973 54.840 -0.167 0.000 0.749 155 L CB -1.074 40.867 42.059 -0.197 0.000 0.901 155 L HN 0.209 nan 8.230 nan 0.000 0.433 156 L N 0.025 121.253 121.223 0.009 0.000 2.012 156 L HA -0.254 4.090 4.340 0.006 0.000 0.210 156 L C 2.209 179.088 176.870 0.016 0.000 1.073 156 L CA 2.398 57.241 54.840 0.005 0.000 0.748 156 L CB -1.032 40.993 42.059 -0.056 0.000 0.891 156 L HN 0.547 nan 8.230 nan 0.000 0.431 157 D N -1.113 119.306 120.400 0.032 0.000 2.104 157 D HA -0.255 4.389 4.640 0.006 0.000 0.194 157 D C 2.167 178.471 176.300 0.006 0.000 0.994 157 D CA 1.562 55.592 54.000 0.050 0.000 0.830 157 D CB -0.213 40.625 40.800 0.064 0.000 0.959 157 D HN 0.291 nan 8.370 nan 0.000 0.452 158 L N 0.144 121.350 121.223 -0.028 0.000 2.042 158 L HA -0.107 4.236 4.340 0.006 0.000 0.210 158 L C 2.202 179.114 176.870 0.070 0.000 1.076 158 L CA 1.538 56.364 54.840 -0.024 0.000 0.749 158 L CB -0.504 41.496 42.059 -0.099 0.000 0.893 158 L HN 0.220 nan 8.230 nan 0.000 0.432 159 L N -1.552 119.669 121.223 -0.002 0.000 2.027 159 L HA -0.235 4.109 4.340 0.006 0.000 0.206 159 L C 2.506 179.426 176.870 0.083 0.000 1.074 159 L CA 1.248 56.105 54.840 0.028 0.000 0.745 159 L CB -0.639 41.425 42.059 0.008 0.000 0.898 159 L HN 0.288 nan 8.230 nan 0.000 0.433 160 L N 0.279 121.539 121.223 0.061 0.000 2.042 160 L HA -0.228 4.115 4.340 0.006 0.000 0.210 160 L C 2.580 179.486 176.870 0.059 0.000 1.076 160 L CA 1.547 56.430 54.840 0.072 0.000 0.749 160 L CB -0.588 41.525 42.059 0.090 0.000 0.893 160 L HN 0.367 nan 8.230 nan 0.000 0.432 161 I N -3.521 117.047 120.570 -0.003 0.000 2.614 161 I HA -0.219 3.955 4.170 0.006 0.000 0.258 161 I C 2.071 178.111 176.117 -0.128 0.000 1.189 161 I CA 1.401 62.638 61.300 -0.105 0.000 1.462 161 I CB -0.590 37.222 38.000 -0.315 0.000 1.092 161 I HN 0.205 nan 8.210 nan 0.000 0.442 162 H N 0.925 119.977 119.070 -0.030 0.000 2.482 162 H HA 0.068 4.626 4.556 0.003 0.000 0.286 162 H C 2.093 177.478 175.328 0.094 0.000 1.017 162 H CA 0.907 56.995 56.048 0.066 0.000 1.322 162 H CB 0.171 29.971 29.762 0.062 0.000 1.426 162 H HN 0.282 nan 8.280 nan 0.000 0.546 163 E N 0.303 120.604 120.200 0.167 0.000 2.106 163 E HA -0.105 4.249 4.350 0.006 0.000 0.192 163 E C 2.231 178.896 176.600 0.109 0.000 0.984 163 E CA 0.651 57.129 56.400 0.130 0.000 0.806 163 E CB 0.021 29.781 29.700 0.101 0.000 0.750 163 E HN 0.285 nan 8.360 nan 0.000 0.458 164 V N 1.163 121.133 119.914 0.093 0.000 2.379 164 V HA -0.207 3.917 4.120 0.006 0.000 0.245 164 V C 2.435 178.589 176.094 0.101 0.000 1.044 164 V CA 1.154 63.504 62.300 0.082 0.000 1.036 164 V CB -0.418 31.443 31.823 0.064 0.000 0.664 164 V HN 0.163 nan 8.190 nan 0.000 0.453 165 L N 0.661 121.957 121.223 0.122 0.000 2.005 165 L HA 0.188 4.532 4.340 0.006 0.000 0.207 165 L C 1.331 178.289 176.870 0.146 0.000 1.072 165 L CA 2.152 57.082 54.840 0.150 0.000 0.744 165 L CB -0.376 41.786 42.059 0.171 0.000 0.895 165 L HN 0.221 nan 8.230 nan 0.000 0.433 166 A N -0.214 122.708 122.820 0.170 0.000 2.842 166 A HA 0.603 4.927 4.320 0.006 0.000 0.339 166 A C -2.524 175.141 177.584 0.135 0.000 1.177 166 A CA -1.327 50.804 52.037 0.155 0.000 0.797 166 A CB -0.266 18.852 19.000 0.198 0.000 1.094 166 A HN 0.119 nan 8.150 nan 0.000 0.474 167 P HA 0.224 nan 4.420 nan 0.000 0.261 167 P C 1.193 178.545 177.300 0.087 0.000 1.183 167 P CA 2.204 65.358 63.100 0.090 0.000 0.761 167 P CB 0.712 32.455 31.700 0.071 0.000 0.785 168 G N 2.682 111.535 108.800 0.089 0.000 2.179 168 G HA2 -0.369 3.594 3.960 0.006 0.000 0.260 168 G HA3 -0.369 3.594 3.960 0.006 0.000 0.260 168 G C 1.154 176.117 174.900 0.105 0.000 0.977 168 G CA 0.180 45.330 45.100 0.083 0.000 0.641 168 G HN 0.691 nan 8.290 nan 0.000 0.533 169 C N -1.086 118.295 119.300 0.135 0.000 2.419 169 C HA 0.334 4.798 4.460 0.006 0.000 0.283 169 C C 2.321 177.458 174.990 0.245 0.000 1.373 169 C CA 1.168 60.291 59.018 0.175 0.000 1.781 169 C CB -0.973 26.880 27.740 0.189 0.000 1.886 169 C HN 0.306 nan 8.230 nan 0.000 0.520 170 L N 1.215 122.566 121.223 0.213 0.000 2.591 170 L HA 0.151 4.495 4.340 0.006 0.000 0.228 170 L C 1.898 178.898 176.870 0.217 0.000 1.133 170 L CA 1.171 56.177 54.840 0.276 0.000 0.880 170 L CB -0.799 41.367 42.059 0.178 0.000 1.033 170 L HN 0.232 nan 8.230 nan 0.000 0.450 171 D N 0.374 120.847 120.400 0.121 0.000 2.123 171 D HA -0.148 4.496 4.640 0.006 0.000 0.196 171 D C 2.118 178.398 176.300 -0.034 0.000 0.992 171 D CA 1.487 55.513 54.000 0.043 0.000 0.833 171 D CB 0.118 40.932 40.800 0.022 0.000 0.954 171 D HN 0.310 nan 8.370 nan 0.000 0.455 172 A N -0.443 122.291 122.820 -0.143 0.000 2.239 172 A HA -0.001 4.322 4.320 0.006 0.000 0.209 172 A C 0.197 177.368 177.584 -0.687 0.000 1.171 172 A CA 0.230 52.002 52.037 -0.442 0.000 0.768 172 A CB -0.395 18.227 19.000 -0.629 0.000 0.790 172 A HN 0.086 nan 8.150 nan 0.000 0.478 173 F N -0.084 119.872 119.950 0.010 0.000 2.451 173 F HA 0.317 4.844 4.527 -0.000 0.000 0.367 173 F C -1.571 174.236 175.800 0.012 0.000 1.100 173 F CA -2.349 55.657 58.000 0.009 0.000 1.171 173 F CB 1.344 40.352 39.000 0.013 0.000 1.405 173 F HN 0.002 nan 8.300 nan 0.000 0.482 174 P HA -0.215 nan 4.420 nan 0.000 0.216 174 P C 1.645 178.996 177.300 0.086 0.000 1.150 174 P CA 1.306 64.449 63.100 0.072 0.000 0.843 174 P CB 0.641 32.359 31.700 0.030 0.000 0.787 175 L N -1.056 120.224 121.223 0.095 0.000 2.072 175 L HA -0.044 4.300 4.340 0.006 0.000 0.205 175 L C 2.843 179.768 176.870 0.092 0.000 1.079 175 L CA 1.417 56.299 54.840 0.070 0.000 0.752 175 L CB -1.775 40.306 42.059 0.037 0.000 0.906 175 L HN -0.104 nan 8.230 nan 0.000 0.436 176 L N -1.579 119.709 121.223 0.108 0.000 2.056 176 L HA -0.196 4.148 4.340 0.006 0.000 0.207 176 L C 2.505 179.477 176.870 0.170 0.000 1.078 176 L CA 1.006 55.910 54.840 0.108 0.000 0.749 176 L CB -0.520 41.570 42.059 0.052 0.000 0.901 176 L HN 0.213 nan 8.230 nan 0.000 0.433 177 S N 0.016 115.804 115.700 0.146 0.000 2.356 177 S HA -0.186 4.288 4.470 0.006 0.000 0.223 177 S C 2.181 176.835 174.600 0.089 0.000 1.032 177 S CA 1.301 59.568 58.200 0.113 0.000 1.005 177 S CB -0.314 62.944 63.200 0.097 0.000 0.867 177 S HN 0.506 nan 8.310 nan 0.000 0.449 178 A N 0.468 123.340 122.820 0.087 0.000 1.930 178 A HA -0.101 4.222 4.320 0.006 0.000 0.217 178 A C 1.948 179.572 177.584 0.066 0.000 1.175 178 A CA 1.533 53.604 52.037 0.057 0.000 0.627 178 A CB -0.940 18.086 19.000 0.044 0.000 0.815 178 A HN 0.586 nan 8.150 nan 0.000 0.443 179 Y N 0.712 120.990 120.300 -0.036 0.000 2.128 179 Y HA -0.210 4.344 4.550 0.006 0.000 0.284 179 Y C 2.317 178.187 175.900 -0.050 0.000 1.154 179 Y CA 2.073 60.137 58.100 -0.060 0.000 1.149 179 Y CB -0.469 37.960 38.460 -0.053 0.000 0.976 179 Y HN 0.060 nan 8.280 nan 0.000 0.505 180 V N 0.226 120.144 119.914 0.007 0.000 2.295 180 V HA -0.285 3.839 4.120 0.006 0.000 0.246 180 V C 2.623 178.659 176.094 -0.097 0.000 1.049 180 V CA 2.047 64.298 62.300 -0.082 0.000 1.024 180 V CB -1.584 30.256 31.823 0.029 0.000 0.648 180 V HN 0.644 nan 8.190 nan 0.000 0.447 181 G N -0.720 108.053 108.800 -0.044 0.000 2.418 181 G HA2 -0.286 3.678 3.960 0.006 0.000 0.217 181 G HA3 -0.286 3.678 3.960 0.006 0.000 0.217 181 G C 1.730 176.588 174.900 -0.070 0.000 1.158 181 G CA 0.918 45.993 45.100 -0.040 0.000 0.771 181 G HN 0.418 nan 8.290 nan 0.000 0.545 182 R N -0.161 120.280 120.500 -0.098 0.000 2.073 182 R HA 0.079 4.423 4.340 0.006 0.000 0.234 182 R C 2.567 178.779 176.300 -0.147 0.000 1.134 182 R CA 1.037 57.065 56.100 -0.121 0.000 0.952 182 R CB -0.345 29.868 30.300 -0.146 0.000 0.850 182 R HN 0.369 nan 8.270 nan 0.000 0.433 183 L N 0.078 121.159 121.223 -0.237 0.000 2.093 183 L HA -0.100 4.244 4.340 0.006 0.000 0.208 183 L C 2.315 179.115 176.870 -0.117 0.000 1.085 183 L CA 1.148 55.858 54.840 -0.217 0.000 0.755 183 L CB -0.314 41.505 42.059 -0.400 0.000 0.904 183 L HN 0.217 nan 8.230 nan 0.000 0.435 184 S N 0.061 115.696 115.700 -0.109 0.000 2.469 184 S HA -0.085 4.389 4.470 0.006 0.000 0.238 184 S C 1.901 176.481 174.600 -0.034 0.000 0.998 184 S CA 0.997 59.162 58.200 -0.059 0.000 0.957 184 S CB -0.102 63.068 63.200 -0.050 0.000 0.764 184 S HN 0.484 nan 8.310 nan 0.000 0.514 185 A N 1.109 123.906 122.820 -0.038 0.000 2.178 185 A HA 0.180 4.504 4.320 0.006 0.000 0.211 185 A C 0.881 178.464 177.584 -0.003 0.000 1.157 185 A CA -0.172 51.853 52.037 -0.019 0.000 0.780 185 A CB -0.027 18.957 19.000 -0.025 0.000 0.828 185 A HN 0.339 nan 8.150 nan 0.000 0.476 186 R N 0.609 121.111 120.500 0.003 0.000 2.502 186 R HA 0.128 4.472 4.340 0.006 0.000 0.292 186 R C -1.774 174.548 176.300 0.037 0.000 0.998 186 R CA -1.186 54.931 56.100 0.028 0.000 1.056 186 R CB 0.015 30.344 30.300 0.048 0.000 0.939 186 R HN 0.140 nan 8.270 nan 0.000 0.411 187 P HA -0.311 nan 4.420 nan 0.000 0.216 187 P C 0.466 177.798 177.300 0.053 0.000 1.151 187 P CA 1.709 64.833 63.100 0.039 0.000 0.953 187 P CB 0.182 31.905 31.700 0.038 0.000 0.789 188 K N -1.045 119.391 120.400 0.061 0.000 2.097 188 K HA -0.092 4.232 4.320 0.006 0.000 0.206 188 K C 2.234 178.899 176.600 0.108 0.000 1.049 188 K CA 0.986 57.320 56.287 0.078 0.000 0.933 188 K CB -0.721 31.817 32.500 0.064 0.000 0.717 188 K HN 0.135 nan 8.250 nan 0.000 0.442 189 L N 1.293 122.572 121.223 0.094 0.000 2.056 189 L HA -0.173 4.171 4.340 0.006 0.000 0.207 189 L C 2.593 179.524 176.870 0.102 0.000 1.078 189 L CA 1.270 56.179 54.840 0.115 0.000 0.749 189 L CB -0.162 41.955 42.059 0.097 0.000 0.901 189 L HN 0.173 nan 8.230 nan 0.000 0.433 190 K N -0.095 120.340 120.400 0.058 0.000 2.057 190 K HA -0.202 4.122 4.320 0.006 0.000 0.207 190 K C 1.993 178.611 176.600 0.030 0.000 1.049 190 K CA 1.387 57.689 56.287 0.025 0.000 0.931 190 K CB -0.075 32.435 32.500 0.017 0.000 0.714 190 K HN 0.338 nan 8.250 nan 0.000 0.440 191 A N 0.789 123.647 122.820 0.063 0.000 1.877 191 A HA -0.176 4.148 4.320 0.006 0.000 0.216 191 A C 2.008 179.644 177.584 0.086 0.000 1.186 191 A CA 1.440 53.517 52.037 0.067 0.000 0.620 191 A CB -0.840 18.210 19.000 0.082 0.000 0.822 191 A HN 0.530 nan 8.150 nan 0.000 0.443 192 F N 0.599 120.545 119.950 -0.007 0.000 2.134 192 F HA -0.097 4.434 4.527 0.006 0.000 0.299 192 F C 1.830 177.580 175.800 -0.083 0.000 1.097 192 F CA 1.618 59.618 58.000 -0.000 0.000 1.264 192 F CB -0.272 38.746 39.000 0.029 0.000 1.001 192 F HN 0.123 nan 8.300 nan 0.000 0.479 193 L N -0.203 120.870 121.223 -0.250 0.000 2.265 193 L HA -0.135 4.209 4.340 0.006 0.000 0.215 193 L C 2.438 179.152 176.870 -0.260 0.000 1.117 193 L CA 0.961 55.465 54.840 -0.559 0.000 0.782 193 L CB -0.902 40.932 42.059 -0.375 0.000 0.914 193 L HN 0.286 nan 8.230 nan 0.000 0.441 194 A N -0.740 122.003 122.820 -0.129 0.000 2.195 194 A HA 0.065 4.389 4.320 0.006 0.000 0.210 194 A C 1.363 178.926 177.584 -0.036 0.000 1.165 194 A CA 0.330 52.341 52.037 -0.044 0.000 0.806 194 A CB -0.133 18.855 19.000 -0.020 0.000 0.847 194 A HN 0.393 nan 8.150 nan 0.000 0.482 195 S N -0.138 115.513 115.700 -0.083 0.000 2.593 195 S HA 0.288 4.761 4.470 0.006 0.000 0.269 195 S C -1.738 172.836 174.600 -0.044 0.000 1.334 195 S CA -0.657 57.506 58.200 -0.063 0.000 1.015 195 S CB 0.714 63.866 63.200 -0.080 0.000 0.912 195 S HN 0.056 nan 8.310 nan 0.000 0.541 196 P HA -0.051 nan 4.420 nan 0.000 0.218 196 P C 1.380 178.668 177.300 -0.020 0.000 1.149 196 P CA 0.998 64.089 63.100 -0.016 0.000 0.817 196 P CB 0.031 31.725 31.700 -0.010 0.000 0.785 197 E N -1.625 118.562 120.200 -0.021 0.000 2.097 197 E HA -0.252 4.102 4.350 0.006 0.000 0.196 197 E C 1.733 178.333 176.600 0.000 0.000 1.000 197 E CA 1.193 57.599 56.400 0.009 0.000 0.804 197 E CB -0.312 29.413 29.700 0.042 0.000 0.740 197 E HN 0.269 nan 8.360 nan 0.000 0.454 198 Y N -0.437 119.707 120.300 -0.261 0.000 2.239 198 Y HA -0.032 4.522 4.550 0.006 0.000 0.293 198 Y C 2.061 177.882 175.900 -0.131 0.000 1.126 198 Y CA 0.886 58.820 58.100 -0.276 0.000 1.128 198 Y CB -0.242 37.833 38.460 -0.642 0.000 1.066 198 Y HN -0.161 nan 8.280 nan 0.000 0.516 199 V N 1.657 121.579 119.914 0.012 0.000 2.324 199 V HA -0.335 3.789 4.120 0.006 0.000 0.250 199 V C 1.334 177.375 176.094 -0.087 0.000 1.060 199 V CA 2.250 64.536 62.300 -0.024 0.000 1.042 199 V CB -0.704 31.146 31.823 0.046 0.000 0.650 199 V HN 0.488 nan 8.190 nan 0.000 0.450 200 N N -0.067 118.594 118.700 -0.065 0.000 2.449 200 N HA 0.105 4.849 4.740 0.006 0.000 0.191 200 N C -0.057 175.416 175.510 -0.062 0.000 1.161 200 N CA 0.184 53.203 53.050 -0.052 0.000 0.863 200 N CB 0.186 38.656 38.487 -0.027 0.000 0.980 200 N HN 0.287 nan 8.380 nan 0.000 0.458 201 L N 2.422 123.583 121.223 -0.103 0.000 2.295 201 L HA 0.427 4.771 4.340 0.006 0.000 0.285 201 L C -2.010 174.795 176.870 -0.108 0.000 1.035 201 L CA -2.242 52.548 54.840 -0.084 0.000 0.806 201 L CB 1.390 43.404 42.059 -0.075 0.000 1.214 201 L HN -0.063 nan 8.230 nan 0.000 0.426 202 P HA 0.173 nan 4.420 nan 0.000 0.274 202 P C 1.048 178.314 177.300 -0.057 0.000 1.231 202 P CA -0.183 62.875 63.100 -0.069 0.000 0.790 202 P CB 1.203 32.868 31.700 -0.058 0.000 0.951 203 I N 0.233 120.771 120.570 -0.054 0.000 2.163 203 I HA -0.141 4.032 4.170 0.006 0.000 0.240 203 I C 1.148 177.295 176.117 0.050 0.000 1.081 203 I CA 1.470 62.765 61.300 -0.008 0.000 1.353 203 I CB -0.342 37.666 38.000 0.014 0.000 1.054 203 I HN 0.386 nan 8.210 nan 0.000 0.407 204 N N 0.132 118.834 118.700 0.004 0.000 2.402 204 N HA 0.224 4.968 4.740 0.006 0.000 0.294 204 N C 0.626 176.126 175.510 -0.017 0.000 1.203 204 N CA -0.092 52.967 53.050 0.015 0.000 0.838 204 N CB 1.408 39.800 38.487 -0.159 0.000 1.306 204 N HN 0.017 nan 8.380 nan 0.000 0.510 205 G N 0.019 108.866 108.800 0.077 0.000 2.679 205 G HA2 -0.188 3.776 3.960 0.006 0.000 0.212 205 G HA3 -0.188 3.776 3.960 0.006 0.000 0.212 205 G C 0.771 175.651 174.900 -0.033 0.000 1.137 205 G CA 0.351 45.456 45.100 0.008 0.000 0.787 205 G HN 0.656 nan 8.290 nan 0.000 0.534 206 N N -0.659 117.971 118.700 -0.117 0.000 2.204 206 N HA 0.201 4.945 4.740 0.006 0.000 0.219 206 N C 1.399 176.787 175.510 -0.204 0.000 1.151 206 N CA 0.261 53.215 53.050 -0.161 0.000 0.867 206 N CB -0.000 38.357 38.487 -0.216 0.000 1.043 206 N HN 0.286 nan 8.380 nan 0.000 0.516 207 G N 0.261 108.948 108.800 -0.188 0.000 2.189 207 G HA2 -0.334 3.630 3.960 0.006 0.000 0.267 207 G HA3 -0.334 3.630 3.960 0.006 0.000 0.267 207 G C -0.236 174.512 174.900 -0.253 0.000 0.975 207 G CA 0.560 45.552 45.100 -0.181 0.000 0.644 207 G HN 0.504 nan 8.290 nan 0.000 0.537 208 K N 0.350 120.531 120.400 -0.366 0.000 2.098 208 K HA 0.648 4.972 4.320 0.006 0.000 0.258 208 K C 0.521 176.884 176.600 -0.395 0.000 0.973 208 K CA -0.191 55.774 56.287 -0.536 0.000 0.898 208 K CB 1.063 33.065 32.500 -0.829 0.000 1.057 208 K HN 0.673 nan 8.250 nan 0.000 0.447 209 Q N 0.000 119.605 119.800 -0.325 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.754 55.803 -0.081 0.000 1.022 209 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481