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 3kqt_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.710 177.584 0.210 0.000 1.274 24 A CA 0.000 52.129 52.037 0.153 0.000 0.836 24 A CB 0.000 19.024 19.000 0.040 0.000 0.831 25 S N 1.582 117.370 115.700 0.147 0.000 2.402 25 S HA -0.117 4.353 4.470 0.001 0.000 0.233 25 S C 2.072 176.744 174.600 0.120 0.000 1.030 25 S CA 1.797 60.078 58.200 0.136 0.000 1.003 25 S CB -0.520 62.731 63.200 0.086 0.000 0.813 25 S HN 1.329 nan 8.310 nan 0.000 0.477 26 A N 0.651 123.515 122.820 0.073 0.000 1.940 26 A HA -0.114 4.206 4.320 0.001 0.000 0.219 26 A C 1.813 179.391 177.584 -0.010 0.000 1.176 26 A CA 1.300 53.329 52.037 -0.012 0.000 0.631 26 A CB -0.981 17.956 19.000 -0.105 0.000 0.814 26 A HN 0.580 nan 8.150 nan 0.000 0.446 27 Y N -0.057 120.311 120.300 0.113 0.000 2.574 27 Y HA -0.139 4.411 4.550 0.001 0.000 0.294 27 Y C 2.343 178.362 175.900 0.199 0.000 1.142 27 Y CA 1.132 59.327 58.100 0.159 0.000 1.314 27 Y CB 0.151 38.671 38.460 0.100 0.000 0.991 27 Y HN 0.318 nan 8.280 nan 0.000 0.555 28 Q N -0.162 119.803 119.800 0.275 0.000 2.436 28 Q HA -0.031 4.310 4.340 0.001 0.000 0.209 28 Q C 1.525 177.627 176.000 0.170 0.000 0.965 28 Q CA 0.943 56.870 55.803 0.208 0.000 0.910 28 Q CB -0.025 28.805 28.738 0.153 0.000 0.980 28 Q HN 0.532 nan 8.270 nan 0.000 0.491 29 R N -1.046 119.548 120.500 0.157 0.000 2.334 29 R HA 0.143 4.484 4.340 0.001 0.000 0.212 29 R C 0.141 176.527 176.300 0.143 0.000 0.897 29 R CA -0.419 55.747 56.100 0.111 0.000 1.056 29 R CB 0.227 30.555 30.300 0.046 0.000 1.046 29 R HN 0.061 nan 8.270 nan 0.000 0.513 30 F N 3.553 123.536 119.950 0.055 0.000 2.569 30 F HA -0.087 4.441 4.527 0.001 0.000 0.395 30 F C 0.005 175.866 175.800 0.102 0.000 1.028 30 F CA 0.467 58.514 58.000 0.079 0.000 1.158 30 F CB 0.355 39.466 39.000 0.184 0.000 1.023 30 F HN -0.052 nan 8.300 nan 0.000 0.547 31 E N 8.558 128.636 120.200 -0.204 0.000 2.081 31 E HA 0.140 4.491 4.350 0.001 0.000 0.276 31 E C -1.907 174.614 176.600 -0.131 0.000 0.950 31 E CA -1.760 54.602 56.400 -0.064 0.000 0.776 31 E CB 1.106 30.782 29.700 -0.041 0.000 1.094 31 E HN 0.458 nan 8.360 nan 0.000 0.402 32 P HA -0.222 nan 4.420 nan 0.000 0.215 32 P C 1.148 178.540 177.300 0.154 0.000 1.157 32 P CA 1.133 64.386 63.100 0.255 0.000 0.874 32 P CB 0.274 32.145 31.700 0.286 0.000 0.790 33 R N -0.533 120.031 120.500 0.107 0.000 2.096 33 R HA 0.008 4.348 4.340 0.001 0.000 0.235 33 R C 2.216 178.549 176.300 0.054 0.000 1.127 33 R CA 1.648 57.803 56.100 0.093 0.000 0.968 33 R CB -1.780 28.578 30.300 0.097 0.000 0.861 33 R HN 0.189 nan 8.270 nan 0.000 0.440 34 A N 0.220 123.052 122.820 0.019 0.000 1.929 34 A HA -0.174 4.146 4.320 0.001 0.000 0.216 34 A C 2.069 179.649 177.584 -0.007 0.000 1.176 34 A CA 0.961 52.994 52.037 -0.007 0.000 0.628 34 A CB -0.628 18.349 19.000 -0.037 0.000 0.816 34 A HN 0.373 nan 8.150 nan 0.000 0.444 35 Y N 0.568 120.784 120.300 -0.141 0.000 2.163 35 Y HA -0.144 4.406 4.550 0.001 0.000 0.288 35 Y C 1.919 177.828 175.900 0.015 0.000 1.136 35 Y CA 1.839 59.893 58.100 -0.077 0.000 1.147 35 Y CB -0.360 38.042 38.460 -0.097 0.000 0.987 35 Y HN 0.206 nan 8.280 nan 0.000 0.509 36 L N 0.059 121.262 121.223 -0.034 0.000 2.042 36 L HA -0.247 4.094 4.340 0.001 0.000 0.210 36 L C 2.779 179.566 176.870 -0.139 0.000 1.076 36 L CA 1.930 56.647 54.840 -0.204 0.000 0.749 36 L CB -0.606 41.145 42.059 -0.513 0.000 0.893 36 L HN 0.157 nan 8.230 nan 0.000 0.432 37 R N 0.217 120.692 120.500 -0.041 0.000 2.081 37 R HA -0.167 4.174 4.340 0.001 0.000 0.235 37 R C 2.060 178.308 176.300 -0.086 0.000 1.131 37 R CA 1.735 57.836 56.100 0.003 0.000 0.960 37 R CB -0.106 30.207 30.300 0.022 0.000 0.856 37 R HN 0.371 nan 8.270 nan 0.000 0.436 38 N N 0.390 118.999 118.700 -0.152 0.000 2.309 38 N HA -0.100 4.641 4.740 0.001 0.000 0.182 38 N C 0.672 175.976 175.510 -0.344 0.000 1.018 38 N CA 1.149 54.081 53.050 -0.197 0.000 0.876 38 N CB -0.054 38.338 38.487 -0.159 0.000 0.972 38 N HN 0.377 nan 8.380 nan 0.000 0.434 39 N N -1.406 116.964 118.700 -0.551 0.000 2.239 39 N HA 0.089 4.830 4.740 0.001 0.000 0.208 39 N C -0.043 174.788 175.510 -1.132 0.000 1.200 39 N CA 0.194 52.675 53.050 -0.949 0.000 0.895 39 N CB 0.598 38.230 38.487 -1.425 0.000 1.085 39 N HN 0.275 nan 8.380 nan 0.000 0.500 40 Y N 0.338 120.511 120.300 -0.211 0.000 2.717 40 Y HA 0.538 5.089 4.550 0.001 0.000 0.250 40 Y C 0.471 176.436 175.900 0.109 0.000 1.149 40 Y CA -0.582 57.486 58.100 -0.054 0.000 1.211 40 Y CB 0.833 39.143 38.460 -0.250 0.000 1.289 40 Y HN -0.091 nan 8.280 nan 0.000 0.552 41 A N 0.393 123.274 122.820 0.102 0.000 2.330 41 A HA 0.747 5.067 4.320 0.001 0.000 0.329 41 A C -2.725 174.860 177.584 0.002 0.000 1.135 41 A CA -2.120 49.965 52.037 0.081 0.000 0.817 41 A CB 0.627 19.667 19.000 0.067 0.000 1.269 41 A HN -0.121 nan 8.150 nan 0.000 0.469 42 P HA 0.028 nan 4.420 nan 0.000 0.266 42 P C -1.717 175.565 177.300 -0.031 0.000 1.186 42 P CA -0.343 62.743 63.100 -0.024 0.000 0.767 42 P CB 0.207 31.894 31.700 -0.023 0.000 0.820 43 P HA 0.071 nan 4.420 nan 0.000 0.230 43 P C 1.130 178.411 177.300 -0.032 0.000 1.168 43 P CA 1.035 64.134 63.100 -0.003 0.000 0.793 43 P CB 0.325 32.057 31.700 0.054 0.000 0.851 44 R N -0.105 120.342 120.500 -0.087 0.000 2.152 44 R HA 0.007 4.348 4.340 0.001 0.000 0.232 44 R C 2.137 178.383 176.300 -0.091 0.000 1.117 44 R CA 1.424 57.443 56.100 -0.135 0.000 0.981 44 R CB -0.732 29.420 30.300 -0.246 0.000 0.870 44 R HN 0.232 nan 8.270 nan 0.000 0.451 45 G N 0.113 108.891 108.800 -0.037 0.000 3.233 45 G HA2 -0.081 3.880 3.960 0.001 0.000 0.234 45 G HA3 -0.081 3.880 3.960 0.001 0.000 0.234 45 G C -0.580 174.273 174.900 -0.078 0.000 1.137 45 G CA -0.378 44.752 45.100 0.049 0.000 0.763 45 G HN 0.160 nan 8.290 nan 0.000 0.549 46 D N 0.502 120.849 120.400 -0.089 0.000 2.325 46 D HA 0.254 4.895 4.640 0.001 0.000 0.251 46 D C 1.337 177.530 176.300 -0.179 0.000 1.196 46 D CA -0.324 53.608 54.000 -0.114 0.000 0.866 46 D CB 0.715 41.478 40.800 -0.062 0.000 1.101 46 D HN 0.002 nan 8.370 nan 0.000 0.476 47 L N 3.310 124.380 121.223 -0.256 0.000 2.607 47 L HA 0.124 4.464 4.340 0.001 0.000 0.228 47 L C 1.650 178.379 176.870 -0.235 0.000 1.123 47 L CA -0.351 54.258 54.840 -0.386 0.000 0.890 47 L CB -0.009 41.696 42.059 -0.590 0.000 1.103 47 L HN 0.573 nan 8.230 nan 0.000 0.468 48 C N -0.074 119.163 119.300 -0.105 0.000 2.440 48 C HA -0.064 4.396 4.460 0.001 0.000 0.278 48 C C 1.554 176.542 174.990 -0.003 0.000 1.295 48 C CA 0.207 59.210 59.018 -0.025 0.000 1.738 48 C CB -0.907 26.819 27.740 -0.024 0.000 1.987 48 C HN 0.511 nan 8.230 nan 0.000 0.492 49 N N 1.154 119.842 118.700 -0.020 0.000 2.420 49 N HA 0.121 4.862 4.740 0.001 0.000 0.262 49 N C -1.734 173.794 175.510 0.029 0.000 1.144 49 N CA -1.620 51.437 53.050 0.011 0.000 0.952 49 N CB 1.133 39.631 38.487 0.017 0.000 1.081 49 N HN 0.166 nan 8.380 nan 0.000 0.480 50 P HA -0.004 nan 4.420 nan 0.000 0.223 50 P C 0.317 177.693 177.300 0.126 0.000 1.151 50 P CA 0.873 64.034 63.100 0.103 0.000 0.787 50 P CB 0.376 32.140 31.700 0.105 0.000 0.788 51 N N -0.548 118.231 118.700 0.132 0.000 2.398 51 N HA 0.041 4.782 4.740 0.001 0.000 0.188 51 N C 1.132 176.794 175.510 0.254 0.000 1.122 51 N CA 0.364 53.531 53.050 0.195 0.000 0.866 51 N CB -0.172 38.411 38.487 0.160 0.000 0.970 51 N HN 0.123 nan 8.380 nan 0.000 0.462 52 G N -0.231 108.662 108.800 0.154 0.000 2.572 52 G HA2 0.191 4.152 3.960 0.001 0.000 0.261 52 G HA3 0.191 4.152 3.960 0.001 0.000 0.261 52 G C 1.118 175.962 174.900 -0.093 0.000 1.197 52 G CA -0.517 44.642 45.100 0.098 0.000 0.870 52 G HN 0.045 nan 8.290 nan 0.000 0.548 53 V N 1.692 121.445 119.914 -0.267 0.000 2.515 53 V HA -0.020 4.101 4.120 0.001 0.000 0.250 53 V C 2.596 178.555 176.094 -0.225 0.000 1.058 53 V CA 2.886 64.805 62.300 -0.635 0.000 1.064 53 V CB -0.747 30.795 31.823 -0.468 0.000 0.675 53 V HN 0.835 nan 8.190 nan 0.000 0.461 54 G N 0.144 108.865 108.800 -0.133 0.000 2.433 54 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 54 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 54 G C -0.182 174.679 174.900 -0.064 0.000 1.186 54 G CA 1.088 46.154 45.100 -0.056 0.000 0.779 54 G HN 0.531 nan 8.290 nan 0.000 0.543 55 P HA -0.143 nan 4.420 nan 0.000 0.215 55 P C 1.327 178.663 177.300 0.061 0.000 1.153 55 P CA 1.076 64.121 63.100 -0.091 0.000 0.853 55 P CB -0.123 31.522 31.700 -0.091 0.000 0.788 56 W N 1.459 122.670 121.300 -0.149 0.000 2.335 56 W HA -0.192 4.469 4.660 0.001 0.000 0.311 56 W C 2.047 178.496 176.519 -0.117 0.000 1.213 56 W CA 1.838 59.097 57.345 -0.143 0.000 1.274 56 W CB -0.438 28.838 29.460 -0.306 0.000 1.148 56 W HN -0.182 nan 8.180 nan 0.000 0.498 57 K N -0.104 120.400 120.400 0.173 0.000 2.026 57 K HA -0.193 4.127 4.320 0.001 0.000 0.208 57 K C 2.003 178.569 176.600 -0.056 0.000 1.048 57 K CA 1.898 58.230 56.287 0.076 0.000 0.929 57 K CB -0.892 31.794 32.500 0.310 0.000 0.713 57 K HN 0.287 nan 8.250 nan 0.000 0.439 58 L N 0.534 121.795 121.223 0.064 0.000 2.083 58 L HA -0.161 4.179 4.340 0.001 0.000 0.209 58 L C 2.716 179.556 176.870 -0.050 0.000 1.083 58 L CA 1.099 55.992 54.840 0.088 0.000 0.752 58 L CB -0.358 41.821 42.059 0.201 0.000 0.899 58 L HN 0.195 nan 8.230 nan 0.000 0.433 59 R N -0.776 119.643 120.500 -0.135 0.000 2.092 59 R HA -0.132 4.209 4.340 0.001 0.000 0.231 59 R C 2.465 178.517 176.300 -0.414 0.000 1.119 59 R CA 1.500 57.474 56.100 -0.210 0.000 0.970 59 R CB -0.283 29.901 30.300 -0.194 0.000 0.864 59 R HN 0.398 nan 8.270 nan 0.000 0.440 60 C N 0.397 119.270 119.300 -0.711 0.000 2.432 60 C HA -0.073 4.388 4.460 0.001 0.000 0.277 60 C C 2.532 176.943 174.990 -0.965 0.000 1.249 60 C CA 0.603 58.929 59.018 -1.152 0.000 1.725 60 C CB -0.844 25.767 27.740 -1.882 0.000 2.028 60 C HN 0.459 nan 8.230 nan 0.000 0.477 61 L N 1.021 121.914 121.223 -0.551 0.000 2.027 61 L HA -0.125 4.216 4.340 0.001 0.000 0.206 61 L C 2.893 179.740 176.870 -0.038 0.000 1.074 61 L CA 1.676 56.409 54.840 -0.179 0.000 0.745 61 L CB -0.879 41.222 42.059 0.071 0.000 0.898 61 L HN 0.326 nan 8.230 nan 0.000 0.433 62 A N -0.277 122.523 122.820 -0.035 0.000 1.851 62 A HA -0.301 4.020 4.320 0.001 0.000 0.216 62 A C 2.233 179.787 177.584 -0.049 0.000 1.195 62 A CA 1.982 54.033 52.037 0.024 0.000 0.622 62 A CB -0.720 18.277 19.000 -0.005 0.000 0.831 62 A HN 0.490 nan 8.150 nan 0.000 0.444 63 Q N -1.050 118.657 119.800 -0.155 0.000 2.135 63 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 63 Q C 2.208 178.069 176.000 -0.231 0.000 0.981 63 Q CA 2.016 57.720 55.803 -0.164 0.000 0.856 63 Q CB -0.465 28.160 28.738 -0.189 0.000 0.902 63 Q HN 0.715 nan 8.270 nan 0.000 0.425 64 T N 0.333 114.662 114.554 -0.376 0.000 2.777 64 T HA -0.112 4.239 4.350 0.001 0.000 0.266 64 T C 1.336 175.592 174.700 -0.741 0.000 1.040 64 T CA 1.123 62.825 62.100 -0.663 0.000 1.141 64 T CB -0.289 68.103 68.868 -0.793 0.000 0.868 64 T HN 0.217 nan 8.240 nan 0.000 0.444 65 F N 1.286 120.981 119.950 -0.426 0.000 2.325 65 F HA 0.166 4.693 4.527 0.001 0.000 0.299 65 F C 2.537 178.139 175.800 -0.330 0.000 1.090 65 F CA 0.419 58.115 58.000 -0.506 0.000 1.392 65 F CB -0.277 38.381 39.000 -0.570 0.000 1.053 65 F HN 0.114 nan 8.300 nan 0.000 0.521 66 A N -0.114 122.686 122.820 -0.034 0.000 2.168 66 A HA -0.126 4.195 4.320 0.001 0.000 0.215 66 A C 2.173 179.751 177.584 -0.010 0.000 1.152 66 A CA 1.612 53.662 52.037 0.022 0.000 0.716 66 A CB -1.269 17.739 19.000 0.013 0.000 0.794 66 A HN 0.397 nan 8.150 nan 0.000 0.465 67 T N -3.743 110.760 114.554 -0.085 0.000 3.007 67 T HA 0.240 4.591 4.350 0.001 0.000 0.270 67 T C 1.615 176.310 174.700 -0.008 0.000 1.107 67 T CA 1.251 63.327 62.100 -0.040 0.000 1.118 67 T CB -0.567 68.272 68.868 -0.048 0.000 0.889 67 T HN 1.624 nan 8.240 nan 0.000 0.506 68 G N 1.295 110.082 108.800 -0.022 0.000 2.166 68 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 68 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 68 G C 0.582 175.490 174.900 0.013 0.000 0.986 68 G CA 0.552 45.670 45.100 0.029 0.000 0.683 68 G HN 0.625 nan 8.290 nan 0.000 0.527 69 E N -1.041 119.139 120.200 -0.034 0.000 2.447 69 E HA 0.203 4.554 4.350 0.001 0.000 0.195 69 E C 0.504 177.023 176.600 -0.134 0.000 1.028 69 E CA 0.363 56.774 56.400 0.019 0.000 0.876 69 E CB 0.683 30.493 29.700 0.183 0.000 0.885 69 E HN 0.364 nan 8.360 nan 0.000 0.500 70 V N 2.319 122.072 119.914 -0.269 0.000 2.294 70 V HA 0.227 4.348 4.120 0.001 0.000 0.272 70 V C -0.196 175.957 176.094 0.100 0.000 1.027 70 V CA -0.384 61.768 62.300 -0.247 0.000 0.823 70 V CB 0.719 32.239 31.823 -0.504 0.000 1.030 70 V HN 0.122 nan 8.190 nan 0.000 0.457 71 S N 2.700 118.501 115.700 0.169 0.000 2.656 71 S HA 1.023 5.494 4.470 0.001 0.000 0.273 71 S C -0.228 174.335 174.600 -0.061 0.000 1.168 71 S CA -0.195 57.938 58.200 -0.111 0.000 0.817 71 S CB 2.240 65.412 63.200 -0.047 0.000 1.146 71 S HN 1.538 nan 8.310 nan 0.000 0.475 72 G N 0.364 108.969 108.800 -0.325 0.000 2.332 72 G HA2 0.282 4.243 3.960 0.001 0.000 0.265 72 G HA3 0.282 4.243 3.960 0.001 0.000 0.265 72 G C -0.369 174.466 174.900 -0.108 0.000 1.329 72 G CA -0.113 44.964 45.100 -0.038 0.000 0.949 72 G HN 0.800 nan 8.290 nan 0.000 0.476 73 R N -0.780 119.801 120.500 0.135 0.000 2.225 73 R HA 0.340 4.681 4.340 0.001 0.000 0.194 73 R C 0.963 177.428 176.300 0.275 0.000 0.949 73 R CA 1.544 57.721 56.100 0.128 0.000 1.088 73 R CB 0.341 30.690 30.300 0.082 0.000 1.106 73 R HN 0.877 nan 8.270 nan 0.000 0.566 74 T N -1.347 113.416 114.554 0.349 0.000 2.893 74 T HA 0.584 4.935 4.350 0.001 0.000 0.291 74 T C -0.784 174.001 174.700 0.142 0.000 1.028 74 T CA -0.786 61.459 62.100 0.241 0.000 0.995 74 T CB 2.161 71.099 68.868 0.116 0.000 1.051 74 T HN 0.093 nan 8.240 nan 0.000 0.470 75 L N 2.091 123.292 121.223 -0.037 0.000 2.445 75 L HA 0.784 5.125 4.340 0.001 0.000 0.262 75 L C -1.847 174.937 176.870 -0.143 0.000 0.974 75 L CA -1.215 53.466 54.840 -0.266 0.000 0.822 75 L CB 1.793 43.469 42.059 -0.638 0.000 1.339 75 L HN 0.809 nan 8.230 nan 0.000 0.409 76 I N 2.827 123.314 120.570 -0.137 0.000 2.436 76 I HA 0.331 4.502 4.170 0.001 0.000 0.289 76 I C -1.248 174.801 176.117 -0.113 0.000 1.010 76 I CA -0.537 60.705 61.300 -0.097 0.000 1.098 76 I CB 1.928 39.890 38.000 -0.063 0.000 1.266 76 I HN 0.529 nan 8.210 nan 0.000 0.434 77 D N 7.084 127.416 120.400 -0.112 0.000 2.274 77 D HA 0.350 4.990 4.640 0.001 0.000 0.239 77 D C -0.637 175.598 176.300 -0.108 0.000 1.104 77 D CA -0.277 53.647 54.000 -0.126 0.000 0.840 77 D CB 1.000 41.710 40.800 -0.150 0.000 1.100 77 D HN 0.130 nan 8.370 nan 0.000 0.477 78 I N 3.348 123.853 120.570 -0.108 0.000 2.315 78 I HA 0.328 4.498 4.170 0.001 0.000 0.291 78 I C 1.372 177.426 176.117 -0.105 0.000 1.006 78 I CA -0.502 60.739 61.300 -0.099 0.000 1.265 78 I CB 0.401 38.343 38.000 -0.097 0.000 1.387 78 I HN 0.766 nan 8.210 nan 0.000 0.475 79 G N 4.642 113.380 108.800 -0.103 0.000 2.298 79 G HA2 -0.264 3.696 3.960 0.001 0.000 0.287 79 G HA3 -0.264 3.696 3.960 0.001 0.000 0.287 79 G C 0.910 175.751 174.900 -0.098 0.000 1.075 79 G CA 0.483 45.516 45.100 -0.112 0.000 0.960 79 G HN 0.623 nan 8.290 nan 0.000 0.502 80 S N -0.347 115.291 115.700 -0.103 0.000 2.419 80 S HA 0.201 4.671 4.470 0.001 0.000 0.235 80 S C 2.535 177.089 174.600 -0.077 0.000 1.019 80 S CA 1.447 59.578 58.200 -0.116 0.000 0.982 80 S CB -0.417 62.708 63.200 -0.125 0.000 0.789 80 S HN 2.406 nan 8.310 nan 0.000 0.490 81 G N 1.888 110.642 108.800 -0.076 0.000 2.582 81 G HA2 -0.270 3.691 3.960 0.001 0.000 0.288 81 G HA3 -0.270 3.691 3.960 0.001 0.000 0.288 81 G C -2.536 172.379 174.900 0.026 0.000 1.247 81 G CA 0.195 45.265 45.100 -0.049 0.000 0.972 81 G HN 0.396 nan 8.290 nan 0.000 0.557 82 P HA 0.272 nan 4.420 nan 0.000 0.254 82 P C 0.197 177.575 177.300 0.130 0.000 1.620 82 P CA 1.026 64.219 63.100 0.155 0.000 1.050 82 P CB 0.332 32.175 31.700 0.238 0.000 1.539 83 T N -2.999 111.536 114.554 -0.031 0.000 2.887 83 T HA 0.474 4.825 4.350 0.001 0.000 0.288 83 T C 0.600 174.860 174.700 -0.732 0.000 1.021 83 T CA -0.635 61.267 62.100 -0.330 0.000 1.000 83 T CB 2.024 70.737 68.868 -0.260 0.000 1.034 83 T HN -0.156 nan 8.240 nan 0.000 0.467 84 V N 0.099 119.170 119.914 -1.405 0.000 3.451 84 V HA 0.236 4.356 4.120 0.001 0.000 0.288 84 V C 1.677 177.138 176.094 -1.055 0.000 1.502 84 V CA 0.366 61.969 62.300 -1.161 0.000 1.026 84 V CB -1.636 29.376 31.823 -1.353 0.000 0.840 84 V HN 0.943 nan 8.190 nan 0.000 0.437 85 Y N 2.668 122.238 120.300 -1.217 0.000 2.315 85 Y HA -0.130 4.421 4.550 0.001 0.000 0.288 85 Y C 2.345 178.050 175.900 -0.326 0.000 1.154 85 Y CA 1.756 59.445 58.100 -0.684 0.000 1.229 85 Y CB -0.757 37.302 38.460 -0.669 0.000 0.980 85 Y HN 0.445 nan 8.280 nan 0.000 0.540 86 Q N 1.243 120.276 119.800 -1.278 0.000 2.437 86 Q HA -0.042 4.299 4.340 0.001 0.000 0.210 86 Q C 1.207 176.989 176.000 -0.362 0.000 0.972 86 Q CA 1.272 56.596 55.803 -0.797 0.000 0.903 86 Q CB -0.377 27.859 28.738 -0.835 0.000 0.967 86 Q HN 0.718 nan 8.270 nan 0.000 0.486 87 L N 0.003 121.012 121.223 -0.357 0.000 2.766 87 L HA 0.211 4.551 4.340 0.001 0.000 0.242 87 L C 1.872 178.640 176.870 -0.170 0.000 1.136 87 L CA -0.176 54.527 54.840 -0.229 0.000 0.933 87 L CB 0.052 41.973 42.059 -0.229 0.000 1.241 87 L HN 0.050 nan 8.230 nan 0.000 0.522 88 L N -0.418 120.724 121.223 -0.135 0.000 2.046 88 L HA -0.176 4.164 4.340 0.001 0.000 0.208 88 L C 2.498 179.341 176.870 -0.045 0.000 1.077 88 L CA 1.370 56.182 54.840 -0.047 0.000 0.747 88 L CB -0.273 41.807 42.059 0.036 0.000 0.896 88 L HN 0.216 nan 8.230 nan 0.000 0.432 89 S N -0.704 114.955 115.700 -0.068 0.000 2.425 89 S HA 0.017 4.488 4.470 0.001 0.000 0.225 89 S C 2.110 176.443 174.600 -0.445 0.000 1.024 89 S CA 0.785 58.913 58.200 -0.121 0.000 0.951 89 S CB 0.009 63.221 63.200 0.021 0.000 0.796 89 S HN 0.452 nan 8.310 nan 0.000 0.498 90 A N 1.271 123.724 122.820 -0.612 0.000 1.898 90 A HA -0.161 4.159 4.320 0.001 0.000 0.216 90 A C 2.466 179.886 177.584 -0.274 0.000 1.181 90 A CA 1.603 53.094 52.037 -0.911 0.000 0.620 90 A CB -1.453 17.290 19.000 -0.429 0.000 0.819 90 A HN 0.803 nan 8.150 nan 0.000 0.442 91 C N -0.017 119.198 119.300 -0.143 0.000 2.409 91 C HA -0.030 4.431 4.460 0.001 0.000 0.288 91 C C 2.659 177.634 174.990 -0.025 0.000 1.395 91 C CA 0.990 59.989 59.018 -0.032 0.000 1.792 91 C CB -1.914 25.815 27.740 -0.019 0.000 1.847 91 C HN 0.710 nan 8.230 nan 0.000 0.534 92 S N -0.957 114.696 115.700 -0.078 0.000 2.593 92 S HA 0.083 4.553 4.470 0.001 0.000 0.217 92 S C 0.936 175.316 174.600 -0.366 0.000 0.966 92 S CA 0.534 58.620 58.200 -0.190 0.000 0.914 92 S CB -0.846 62.216 63.200 -0.230 0.000 0.776 92 S HN 0.826 nan 8.310 nan 0.000 0.523 93 H N -0.602 118.369 119.070 -0.165 0.000 2.827 93 H HA 0.474 5.031 4.556 0.001 0.000 0.269 93 H C -1.011 173.943 175.328 -0.623 0.000 1.031 93 H CA -0.158 55.698 56.048 -0.320 0.000 1.202 93 H CB 0.425 30.026 29.762 -0.268 0.000 1.511 93 H HN 0.384 nan 8.280 nan 0.000 0.517 94 F N 0.798 120.755 119.950 0.012 0.000 2.612 94 F HA 0.185 4.712 4.527 0.001 0.000 0.332 94 F C 0.803 176.597 175.800 -0.010 0.000 1.167 94 F CA -0.967 57.042 58.000 0.015 0.000 0.970 94 F CB 1.638 40.652 39.000 0.025 0.000 1.234 94 F HN 0.128 nan 8.300 nan 0.000 0.453 95 E N -0.034 120.229 120.200 0.104 0.000 2.358 95 E HA -0.084 4.267 4.350 0.001 0.000 0.195 95 E C -0.192 176.452 176.600 0.072 0.000 1.010 95 E CA 0.658 57.091 56.400 0.056 0.000 0.856 95 E CB 0.524 30.235 29.700 0.017 0.000 0.795 95 E HN 0.369 nan 8.360 nan 0.000 0.504 96 D N 0.992 121.458 120.400 0.111 0.000 2.469 96 D HA 0.291 4.931 4.640 0.001 0.000 0.251 96 D C -1.110 175.236 176.300 0.078 0.000 1.173 96 D CA -0.556 53.492 54.000 0.080 0.000 0.882 96 D CB 0.920 41.760 40.800 0.068 0.000 1.129 96 D HN 0.072 nan 8.370 nan 0.000 0.549 97 I N 2.319 122.915 120.570 0.044 0.000 2.433 97 I HA 0.234 4.405 4.170 0.001 0.000 0.292 97 I C 0.116 176.228 176.117 -0.007 0.000 1.001 97 I CA -0.555 60.749 61.300 0.007 0.000 1.119 97 I CB 2.256 40.254 38.000 -0.003 0.000 1.289 97 I HN 0.117 nan 8.210 nan 0.000 0.438 98 T N 7.221 121.758 114.554 -0.027 0.000 2.770 98 T HA 0.555 4.906 4.350 0.001 0.000 0.283 98 T C -0.114 174.558 174.700 -0.048 0.000 0.988 98 T CA -0.516 61.567 62.100 -0.028 0.000 0.957 98 T CB 0.933 69.786 68.868 -0.025 0.000 0.930 98 T HN 0.372 nan 8.240 nan 0.000 0.443 99 M N 2.818 122.393 119.600 -0.042 0.000 2.478 99 M HA 0.590 5.071 4.480 0.001 0.000 0.327 99 M C 0.328 176.598 176.300 -0.051 0.000 1.187 99 M CA -0.787 54.477 55.300 -0.060 0.000 1.022 99 M CB 1.946 34.510 32.600 -0.059 0.000 1.629 99 M HN 0.702 nan 8.290 nan 0.000 0.461 100 T N -1.608 112.908 114.554 -0.064 0.000 2.900 100 T HA 0.750 5.100 4.350 0.001 0.000 0.303 100 T C -1.548 173.114 174.700 -0.064 0.000 1.142 100 T CA -0.788 61.278 62.100 -0.057 0.000 1.007 100 T CB 2.576 71.410 68.868 -0.057 0.000 1.156 100 T HN 0.733 nan 8.240 nan 0.000 0.490 101 D N -0.396 119.970 120.400 -0.057 0.000 2.653 101 D HA 0.420 5.061 4.640 0.001 0.000 0.258 101 D C -0.145 176.135 176.300 -0.032 0.000 1.252 101 D CA -0.701 53.262 54.000 -0.061 0.000 0.777 101 D CB 1.479 42.229 40.800 -0.082 0.000 1.339 101 D HN 0.403 nan 8.370 nan 0.000 0.422 102 F N 1.340 121.170 119.950 -0.201 0.000 2.206 102 F HA 0.324 4.852 4.527 0.001 0.000 0.298 102 F C 0.105 175.821 175.800 -0.140 0.000 1.090 102 F CA 0.864 58.754 58.000 -0.183 0.000 1.323 102 F CB 0.185 39.027 39.000 -0.264 0.000 1.028 102 F HN 0.246 nan 8.300 nan 0.000 0.492 103 L N 1.013 122.166 121.223 -0.117 0.000 2.292 103 L HA 0.176 4.516 4.340 0.001 0.000 0.284 103 L C 1.439 178.248 176.870 -0.101 0.000 1.065 103 L CA -0.372 54.386 54.840 -0.136 0.000 0.806 103 L CB 1.445 43.473 42.059 -0.051 0.000 1.175 103 L HN 0.004 nan 8.230 nan 0.000 0.431 104 E N 2.779 122.918 120.200 -0.101 0.000 2.070 104 E HA -0.209 4.141 4.350 0.001 0.000 0.197 104 E C 1.651 178.256 176.600 0.008 0.000 1.004 104 E CA 2.176 58.547 56.400 -0.048 0.000 0.805 104 E CB -0.060 29.613 29.700 -0.045 0.000 0.744 104 E HN 0.542 nan 8.360 nan 0.000 0.451 105 V N -0.611 119.328 119.914 0.042 0.000 2.392 105 V HA -0.286 3.835 4.120 0.001 0.000 0.249 105 V C 1.889 178.049 176.094 0.110 0.000 1.059 105 V CA 2.342 64.698 62.300 0.093 0.000 1.051 105 V CB -1.094 30.815 31.823 0.143 0.000 0.658 105 V HN 0.238 nan 8.190 nan 0.000 0.455 106 N N 0.451 119.203 118.700 0.085 0.000 2.142 106 N HA -0.093 4.648 4.740 0.001 0.000 0.186 106 N C 2.075 177.624 175.510 0.064 0.000 1.023 106 N CA 1.381 54.481 53.050 0.084 0.000 0.852 106 N CB -0.203 38.287 38.487 0.006 0.000 0.998 106 N HN 0.498 nan 8.380 nan 0.000 0.424 107 R N 0.907 121.425 120.500 0.030 0.000 2.120 107 R HA -0.118 4.223 4.340 0.001 0.000 0.234 107 R C 2.032 178.368 176.300 0.060 0.000 1.123 107 R CA 1.071 57.189 56.100 0.029 0.000 0.975 107 R CB -0.206 30.095 30.300 0.000 0.000 0.866 107 R HN 0.423 nan 8.270 nan 0.000 0.446 108 Q N 0.297 120.137 119.800 0.068 0.000 2.046 108 Q HA -0.186 4.154 4.340 0.001 0.000 0.200 108 Q C 1.966 178.039 176.000 0.122 0.000 0.975 108 Q CA 1.292 57.146 55.803 0.084 0.000 0.836 108 Q CB 0.026 28.811 28.738 0.077 0.000 0.896 108 Q HN 0.172 nan 8.270 nan 0.000 0.428 109 E N 0.892 121.176 120.200 0.141 0.000 2.118 109 E HA -0.164 4.186 4.350 0.001 0.000 0.195 109 E C 1.741 178.478 176.600 0.228 0.000 0.992 109 E CA 0.974 57.487 56.400 0.187 0.000 0.804 109 E CB -0.191 29.627 29.700 0.195 0.000 0.741 109 E HN 0.276 nan 8.360 nan 0.000 0.458 110 L N -0.605 120.729 121.223 0.184 0.000 2.017 110 L HA -0.119 4.221 4.340 0.001 0.000 0.208 110 L C 2.460 179.476 176.870 0.245 0.000 1.073 110 L CA 1.337 56.298 54.840 0.203 0.000 0.745 110 L CB -0.959 41.166 42.059 0.110 0.000 0.894 110 L HN 0.357 nan 8.230 nan 0.000 0.432 111 G N -0.301 108.600 108.800 0.169 0.000 2.476 111 G HA2 -0.292 3.668 3.960 0.001 0.000 0.218 111 G HA3 -0.292 3.668 3.960 0.001 0.000 0.218 111 G C 1.702 176.698 174.900 0.160 0.000 1.164 111 G CA 0.666 45.851 45.100 0.141 0.000 0.768 111 G HN 0.280 nan 8.290 nan 0.000 0.560 112 R N -1.294 119.314 120.500 0.182 0.000 2.117 112 R HA -0.149 4.191 4.340 0.001 0.000 0.243 112 R C 2.269 178.706 176.300 0.229 0.000 1.143 112 R CA 1.542 57.751 56.100 0.180 0.000 0.968 112 R CB -0.343 30.071 30.300 0.190 0.000 0.863 112 R HN 0.604 nan 8.270 nan 0.000 0.444 113 W N 0.712 122.106 121.300 0.157 0.000 2.481 113 W HA 0.011 4.671 4.660 0.001 0.000 0.293 113 W C 1.542 178.146 176.519 0.141 0.000 1.201 113 W CA 0.726 58.188 57.345 0.195 0.000 1.328 113 W CB -0.104 29.538 29.460 0.303 0.000 1.112 113 W HN -0.077 nan 8.180 nan 0.000 0.546 114 L N 0.538 121.945 121.223 0.306 0.000 2.141 114 L HA -0.202 4.138 4.340 0.001 0.000 0.209 114 L C 2.104 178.933 176.870 -0.067 0.000 1.094 114 L CA 0.994 55.902 54.840 0.113 0.000 0.763 114 L CB -0.616 41.562 42.059 0.199 0.000 0.908 114 L HN 0.012 nan 8.230 nan 0.000 0.437 115 Q N -0.098 119.687 119.800 -0.025 0.000 2.319 115 Q HA 0.037 4.377 4.340 0.001 0.000 0.202 115 Q C 0.003 175.958 176.000 -0.075 0.000 0.896 115 Q CA 0.050 55.830 55.803 -0.040 0.000 0.942 115 Q CB 0.412 29.154 28.738 0.006 0.000 1.083 115 Q HN 0.468 nan 8.270 nan 0.000 0.510 116 E N 0.723 120.841 120.200 -0.138 0.000 2.476 116 E HA -0.217 4.134 4.350 0.001 0.000 0.251 116 E C -0.741 175.835 176.600 -0.041 0.000 1.130 116 E CA 0.451 56.770 56.400 -0.137 0.000 0.736 116 E CB -1.566 28.042 29.700 -0.153 0.000 1.298 116 E HN 0.499 nan 8.360 nan 0.000 0.400 117 E N 0.562 120.765 120.200 0.005 0.000 2.369 117 E HA 0.220 4.570 4.350 0.001 0.000 0.255 117 E C -2.206 174.421 176.600 0.046 0.000 1.172 117 E CA -1.831 54.587 56.400 0.030 0.000 0.932 117 E CB 0.339 30.068 29.700 0.049 0.000 1.040 117 E HN -0.044 nan 8.360 nan 0.000 0.454 118 P HA 0.029 nan 4.420 nan 0.000 0.266 118 P C 0.152 177.492 177.300 0.068 0.000 1.195 118 P CA 0.651 63.779 63.100 0.047 0.000 0.768 118 P CB 0.408 32.131 31.700 0.038 0.000 0.838 119 G N 1.407 110.248 108.800 0.068 0.000 2.198 119 G HA2 -0.115 3.845 3.960 0.001 0.000 0.260 119 G HA3 -0.115 3.845 3.960 0.001 0.000 0.260 119 G C 0.451 175.431 174.900 0.134 0.000 1.025 119 G CA -0.043 45.107 45.100 0.084 0.000 0.769 119 G HN 0.834 nan 8.290 nan 0.000 0.507 120 A N -0.643 122.272 122.820 0.158 0.000 2.366 120 A HA 0.652 4.972 4.320 0.001 0.000 0.249 120 A C 0.291 178.047 177.584 0.287 0.000 1.084 120 A CA -0.200 52.000 52.037 0.273 0.000 0.794 120 A CB 0.412 19.589 19.000 0.295 0.000 1.034 120 A HN 1.258 nan 8.150 nan 0.000 0.491 121 F N 1.345 121.421 119.950 0.210 0.000 2.459 121 F HA 0.230 4.758 4.527 0.001 0.000 0.346 121 F C 0.753 176.558 175.800 0.008 0.000 1.128 121 F CA 0.011 57.997 58.000 -0.024 0.000 1.268 121 F CB 0.530 39.371 39.000 -0.264 0.000 1.161 121 F HN 0.619 nan 8.300 nan 0.000 0.583 122 N N 5.176 123.390 118.700 -0.809 0.000 2.469 122 N HA 0.045 4.786 4.740 0.001 0.000 0.239 122 N C -0.469 174.799 175.510 -0.405 0.000 1.053 122 N CA -0.219 52.591 53.050 -0.399 0.000 0.937 122 N CB -0.059 38.202 38.487 -0.377 0.000 1.163 122 N HN 0.683 nan 8.380 nan 0.000 0.509 123 W N 1.725 123.143 121.300 0.197 0.000 3.290 123 W HA 0.076 4.736 4.660 0.001 0.000 0.287 123 W C 2.079 178.725 176.519 0.212 0.000 1.288 123 W CA -0.164 57.310 57.345 0.216 0.000 1.725 123 W CB 0.228 29.695 29.460 0.011 0.000 1.103 123 W HN 0.615 nan 8.180 nan 0.000 0.670 124 S N 0.068 115.905 115.700 0.229 0.000 2.382 124 S HA -0.254 4.217 4.470 0.001 0.000 0.228 124 S C 1.863 176.354 174.600 -0.182 0.000 1.027 124 S CA 1.083 59.210 58.200 -0.121 0.000 0.991 124 S CB -0.409 62.375 63.200 -0.694 0.000 0.823 124 S HN 0.080 nan 8.310 nan 0.000 0.469 125 M N 0.354 119.911 119.600 -0.072 0.000 2.149 125 M HA -0.043 4.438 4.480 0.001 0.000 0.261 125 M C 1.949 178.258 176.300 0.015 0.000 1.064 125 M CA 1.450 56.700 55.300 -0.084 0.000 1.102 125 M CB -1.599 30.934 32.600 -0.112 0.000 1.369 125 M HN 0.382 nan 8.290 nan 0.000 0.408 126 Y N 0.456 120.851 120.300 0.158 0.000 2.286 126 Y HA -0.070 4.481 4.550 0.001 0.000 0.293 126 Y C 2.778 178.806 175.900 0.214 0.000 1.124 126 Y CA 1.410 59.646 58.100 0.227 0.000 1.178 126 Y CB -0.632 38.043 38.460 0.359 0.000 1.010 126 Y HN 0.234 nan 8.280 nan 0.000 0.536 127 S N 0.010 115.936 115.700 0.376 0.000 2.356 127 S HA -0.265 4.206 4.470 0.001 0.000 0.223 127 S C 1.875 176.648 174.600 0.288 0.000 1.032 127 S CA 1.598 60.004 58.200 0.344 0.000 1.005 127 S CB -0.475 63.011 63.200 0.477 0.000 0.867 127 S HN 0.513 nan 8.310 nan 0.000 0.449 128 Q N 0.278 120.179 119.800 0.170 0.000 2.061 128 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 128 Q C 2.184 178.259 176.000 0.125 0.000 0.984 128 Q CA 1.547 57.421 55.803 0.119 0.000 0.846 128 Q CB -0.333 28.347 28.738 -0.096 0.000 0.902 128 Q HN 0.604 nan 8.270 nan 0.000 0.421 129 H N -0.188 118.903 119.070 0.035 0.000 2.423 129 H HA -0.000 4.556 4.556 0.001 0.000 0.297 129 H C 1.904 177.266 175.328 0.057 0.000 1.075 129 H CA 1.286 57.345 56.048 0.018 0.000 1.342 129 H CB 0.243 29.978 29.762 -0.045 0.000 1.395 129 H HN 0.306 nan 8.280 nan 0.000 0.530 130 A N 0.184 123.117 122.820 0.188 0.000 1.902 130 A HA -0.164 4.157 4.320 0.001 0.000 0.217 130 A C 2.875 180.504 177.584 0.074 0.000 1.181 130 A CA 1.367 53.486 52.037 0.137 0.000 0.623 130 A CB -1.133 17.966 19.000 0.166 0.000 0.818 130 A HN 0.569 nan 8.150 nan 0.000 0.443 131 C N -1.375 117.984 119.300 0.099 0.000 2.429 131 C HA -0.066 4.394 4.460 0.001 0.000 0.277 131 C C 2.509 177.510 174.990 0.018 0.000 1.262 131 C CA 1.061 60.125 59.018 0.078 0.000 1.733 131 C CB -1.470 26.352 27.740 0.137 0.000 2.010 131 C HN 0.638 nan 8.230 nan 0.000 0.483 132 L N 0.984 122.189 121.223 -0.031 0.000 1.989 132 L HA -0.128 4.213 4.340 0.001 0.000 0.211 132 L C 2.284 179.081 176.870 -0.122 0.000 1.071 132 L CA 1.912 56.688 54.840 -0.107 0.000 0.749 132 L CB -0.695 41.220 42.059 -0.241 0.000 0.890 132 L HN 0.324 nan 8.230 nan 0.000 0.431 133 I N -0.896 119.579 120.570 -0.158 0.000 2.208 133 I HA -0.313 3.858 4.170 0.001 0.000 0.245 133 I C 2.358 178.452 176.117 -0.039 0.000 1.097 133 I CA 1.482 62.723 61.300 -0.099 0.000 1.363 133 I CB -0.423 37.543 38.000 -0.057 0.000 1.051 133 I HN 0.375 nan 8.210 nan 0.000 0.413 134 E N 0.562 120.754 120.200 -0.013 0.000 2.106 134 E HA -0.109 4.242 4.350 0.001 0.000 0.192 134 E C 1.469 178.070 176.600 0.002 0.000 0.984 134 E CA 0.809 57.213 56.400 0.008 0.000 0.806 134 E CB -0.122 29.594 29.700 0.027 0.000 0.750 134 E HN 0.624 nan 8.360 nan 0.000 0.458 135 G N 1.314 110.111 108.800 -0.005 0.000 2.160 135 G HA2 -0.318 3.642 3.960 0.001 0.000 0.244 135 G HA3 -0.318 3.642 3.960 0.001 0.000 0.244 135 G C 0.493 175.393 174.900 -0.000 0.000 1.022 135 G CA 0.663 45.760 45.100 -0.006 0.000 0.741 135 G HN 0.236 nan 8.290 nan 0.000 0.508 136 K N -0.212 120.190 120.400 0.003 0.000 2.372 136 K HA 0.431 4.752 4.320 0.001 0.000 0.200 136 K C 1.799 178.400 176.600 0.001 0.000 1.022 136 K CA 0.228 56.515 56.287 -0.000 0.000 1.125 136 K CB 0.548 33.046 32.500 -0.004 0.000 0.855 136 K HN 1.257 nan 8.250 nan 0.000 0.524 137 G N 2.527 111.331 108.800 0.006 0.000 2.179 137 G HA2 -0.331 3.630 3.960 0.001 0.000 0.257 137 G HA3 -0.331 3.630 3.960 0.001 0.000 0.257 137 G C -0.254 174.653 174.900 0.012 0.000 1.010 137 G CA 0.303 45.408 45.100 0.009 0.000 0.736 137 G HN 0.471 nan 8.290 nan 0.000 0.513 138 E N 0.216 120.427 120.200 0.018 0.000 2.313 138 E HA 0.419 4.770 4.350 0.001 0.000 0.276 138 E C 1.421 178.045 176.600 0.040 0.000 1.031 138 E CA -0.347 56.063 56.400 0.017 0.000 0.857 138 E CB 0.392 30.103 29.700 0.018 0.000 1.040 138 E HN 0.652 nan 8.360 nan 0.000 0.408 139 C N 5.376 124.678 119.300 0.005 0.000 2.605 139 C HA 0.250 4.710 4.460 0.001 0.000 0.404 139 C C 1.857 176.851 174.990 0.007 0.000 1.284 139 C CA -0.767 58.243 59.018 -0.013 0.000 2.199 139 C CB -0.414 27.249 27.740 -0.128 0.000 2.647 139 C HN 1.056 nan 8.230 nan 0.000 0.604 140 W N 1.698 123.031 121.300 0.055 0.000 2.392 140 W HA -0.059 4.602 4.660 0.001 0.000 0.279 140 W C 1.387 177.963 176.519 0.095 0.000 1.225 140 W CA 1.195 58.592 57.345 0.087 0.000 1.233 140 W CB -1.125 28.401 29.460 0.110 0.000 1.122 140 W HN 0.779 nan 8.180 nan 0.000 0.561 141 Q N 1.220 120.610 119.800 -0.683 0.000 2.119 141 Q HA -0.150 4.191 4.340 0.001 0.000 0.201 141 Q C 1.739 177.617 176.000 -0.204 0.000 0.972 141 Q CA 2.196 57.648 55.803 -0.584 0.000 0.847 141 Q CB -0.518 27.762 28.738 -0.762 0.000 0.903 141 Q HN 0.128 nan 8.270 nan 0.000 0.433 142 D N 0.120 120.429 120.400 -0.153 0.000 2.117 142 D HA -0.137 4.504 4.640 0.001 0.000 0.198 142 D C 1.678 177.976 176.300 -0.003 0.000 0.982 142 D CA 1.046 55.002 54.000 -0.072 0.000 0.828 142 D CB -0.100 40.662 40.800 -0.064 0.000 0.967 142 D HN 0.064 nan 8.370 nan 0.000 0.464 143 K N 1.461 121.890 120.400 0.048 0.000 2.009 143 K HA -0.170 4.150 4.320 0.001 0.000 0.210 143 K C 1.806 178.496 176.600 0.150 0.000 1.049 143 K CA 1.505 57.855 56.287 0.105 0.000 0.929 143 K CB -0.210 32.391 32.500 0.169 0.000 0.714 143 K HN 0.090 nan 8.250 nan 0.000 0.440 144 E N -0.187 120.145 120.200 0.219 0.000 2.077 144 E HA -0.178 4.173 4.350 0.001 0.000 0.193 144 E C 2.284 178.971 176.600 0.145 0.000 0.989 144 E CA 0.925 57.510 56.400 0.307 0.000 0.800 144 E CB -0.122 29.819 29.700 0.401 0.000 0.746 144 E HN 0.267 nan 8.360 nan 0.000 0.452 145 R N 0.944 121.469 120.500 0.041 0.000 2.096 145 R HA -0.242 4.098 4.340 0.001 0.000 0.240 145 R C 2.459 178.767 176.300 0.012 0.000 1.139 145 R CA 2.004 58.096 56.100 -0.013 0.000 0.952 145 R CB -0.155 30.118 30.300 -0.045 0.000 0.854 145 R HN 0.186 nan 8.270 nan 0.000 0.436 146 Q N 0.150 119.965 119.800 0.025 0.000 2.124 146 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 146 Q C 2.083 178.111 176.000 0.046 0.000 0.977 146 Q CA 1.342 57.157 55.803 0.020 0.000 0.850 146 Q CB -0.058 28.682 28.738 0.004 0.000 0.901 146 Q HN 0.273 nan 8.270 nan 0.000 0.429 147 L N 0.977 122.256 121.223 0.093 0.000 1.994 147 L HA -0.145 4.196 4.340 0.001 0.000 0.208 147 L C 2.200 179.155 176.870 0.141 0.000 1.071 147 L CA 1.828 56.742 54.840 0.124 0.000 0.745 147 L CB -0.477 41.703 42.059 0.201 0.000 0.892 147 L HN 0.119 nan 8.230 nan 0.000 0.431 148 R N -0.736 119.854 120.500 0.150 0.000 2.127 148 R HA -0.109 4.231 4.340 0.001 0.000 0.238 148 R C 2.121 178.447 176.300 0.044 0.000 1.134 148 R CA 1.186 57.339 56.100 0.089 0.000 0.975 148 R CB -0.483 29.788 30.300 -0.050 0.000 0.865 148 R HN 0.546 nan 8.270 nan 0.000 0.447 149 A N 0.711 123.548 122.820 0.029 0.000 1.970 149 A HA -0.052 4.269 4.320 0.001 0.000 0.216 149 A C 1.911 179.508 177.584 0.021 0.000 1.170 149 A CA 0.722 52.767 52.037 0.013 0.000 0.645 149 A CB -0.043 18.957 19.000 0.001 0.000 0.816 149 A HN 0.168 nan 8.150 nan 0.000 0.447 150 R N -0.659 119.859 120.500 0.031 0.000 2.210 150 R HA 0.114 4.454 4.340 0.001 0.000 0.203 150 R C -0.195 176.127 176.300 0.036 0.000 1.010 150 R CA 0.166 56.286 56.100 0.033 0.000 1.008 150 R CB -0.025 30.297 30.300 0.036 0.000 0.923 150 R HN 0.259 nan 8.270 nan 0.000 0.469 151 V N 3.504 123.444 119.914 0.042 0.000 2.377 151 V HA -0.025 4.095 4.120 0.001 0.000 0.254 151 V C 0.956 177.069 176.094 0.031 0.000 1.060 151 V CA 0.476 62.797 62.300 0.036 0.000 1.068 151 V CB 0.697 32.553 31.823 0.055 0.000 1.113 151 V HN 0.134 nan 8.190 nan 0.000 0.484 152 K N 4.482 124.896 120.400 0.023 0.000 2.103 152 K HA 0.039 4.360 4.320 0.001 0.000 0.204 152 K C 0.878 177.488 176.600 0.016 0.000 1.052 152 K CA 1.023 57.321 56.287 0.019 0.000 0.945 152 K CB 0.049 32.560 32.500 0.017 0.000 0.722 152 K HN 0.778 nan 8.250 nan 0.000 0.443 153 R N -0.986 119.521 120.500 0.012 0.000 2.643 153 R HA 0.470 4.811 4.340 0.001 0.000 0.269 153 R C -1.373 174.929 176.300 0.003 0.000 1.037 153 R CA -0.700 55.404 56.100 0.008 0.000 0.894 153 R CB 1.355 31.656 30.300 0.002 0.000 1.238 153 R HN -0.252 nan 8.270 nan 0.000 0.459 154 V N 3.914 123.830 119.914 0.004 0.000 2.350 154 V HA 0.408 4.528 4.120 0.001 0.000 0.285 154 V C -0.178 175.908 176.094 -0.013 0.000 1.014 154 V CA -0.635 61.663 62.300 -0.003 0.000 0.831 154 V CB 1.162 32.992 31.823 0.011 0.000 1.000 154 V HN 0.539 nan 8.190 nan 0.000 0.433 155 L N 6.360 127.569 121.223 -0.023 0.000 2.330 155 L HA 0.623 4.964 4.340 0.001 0.000 0.271 155 L C -2.486 174.360 176.870 -0.039 0.000 1.013 155 L CA -2.146 52.677 54.840 -0.028 0.000 0.816 155 L CB 2.323 44.367 42.059 -0.026 0.000 1.287 155 L HN 0.353 nan 8.230 nan 0.000 0.435 156 P HA 0.310 nan 4.420 nan 0.000 0.272 156 P C -0.943 176.333 177.300 -0.040 0.000 1.223 156 P CA -0.002 63.058 63.100 -0.066 0.000 0.784 156 P CB 1.039 32.687 31.700 -0.087 0.000 0.923 157 I N 0.824 121.385 120.570 -0.015 0.000 2.908 157 I HA 0.420 4.591 4.170 0.001 0.000 0.300 157 I C -1.986 174.195 176.117 0.107 0.000 1.385 157 I CA -0.630 60.678 61.300 0.013 0.000 1.004 157 I CB 2.600 40.588 38.000 -0.020 0.000 1.309 157 I HN 0.206 nan 8.210 nan 0.000 0.449 158 D N 4.930 125.369 120.400 0.064 0.000 2.375 158 D HA 0.206 4.846 4.640 0.001 0.000 0.241 158 D C 0.412 176.666 176.300 -0.077 0.000 1.361 158 D CA -0.362 53.671 54.000 0.055 0.000 0.995 158 D CB 1.882 42.791 40.800 0.180 0.000 1.312 158 D HN 0.343 nan 8.370 nan 0.000 0.576 159 V N 2.260 122.048 119.914 -0.211 0.000 3.444 159 V HA -0.011 4.110 4.120 0.001 0.000 0.271 159 V C 1.239 177.311 176.094 -0.037 0.000 1.188 159 V CA 1.022 63.224 62.300 -0.163 0.000 1.168 159 V CB -0.731 30.954 31.823 -0.230 0.000 0.810 159 V HN 0.500 nan 8.190 nan 0.000 0.500 160 H N -0.194 118.904 119.070 0.046 0.000 2.535 160 H HA 0.253 4.810 4.556 0.001 0.000 0.273 160 H C 0.745 176.000 175.328 -0.122 0.000 0.983 160 H CA 0.434 56.536 56.048 0.089 0.000 1.238 160 H CB 0.120 29.892 29.762 0.017 0.000 1.412 160 H HN 0.515 nan 8.280 nan 0.000 0.562 161 Q N 1.196 120.932 119.800 -0.105 0.000 2.288 161 Q HA 0.113 4.454 4.340 0.001 0.000 0.254 161 Q C -1.620 174.056 176.000 -0.541 0.000 0.932 161 Q CA -2.104 53.551 55.803 -0.247 0.000 0.902 161 Q CB 0.994 29.674 28.738 -0.096 0.000 1.203 161 Q HN 0.100 nan 8.270 nan 0.000 0.415 162 P HA -0.194 nan 4.420 nan 0.000 0.217 162 P C -0.255 176.937 177.300 -0.179 0.000 1.151 162 P CA 1.589 64.436 63.100 -0.422 0.000 0.849 162 P CB 0.351 31.945 31.700 -0.177 0.000 0.787 163 Q N -1.283 118.438 119.800 -0.132 0.000 2.560 163 Q HA 0.183 4.524 4.340 0.001 0.000 0.238 163 Q C -1.909 174.053 176.000 -0.065 0.000 1.079 163 Q CA -1.816 53.947 55.803 -0.067 0.000 0.866 163 Q CB 0.974 29.686 28.738 -0.044 0.000 1.153 163 Q HN 0.142 nan 8.270 nan 0.000 0.530 164 P HA -0.180 nan 4.420 nan 0.000 0.218 164 P C 0.574 177.857 177.300 -0.028 0.000 1.146 164 P CA 1.226 64.300 63.100 -0.044 0.000 0.813 164 P CB 0.331 32.015 31.700 -0.027 0.000 0.778 165 L N -2.967 118.241 121.223 -0.026 0.000 2.607 165 L HA 0.309 4.649 4.340 0.001 0.000 0.228 165 L C 1.162 178.019 176.870 -0.021 0.000 1.123 165 L CA 0.123 54.950 54.840 -0.022 0.000 0.890 165 L CB -0.567 41.479 42.059 -0.021 0.000 1.103 165 L HN 0.103 nan 8.230 nan 0.000 0.468 166 G N -0.478 108.309 108.800 -0.023 0.000 2.660 166 G HA2 -0.154 3.806 3.960 0.001 0.000 0.247 166 G HA3 -0.154 3.806 3.960 0.001 0.000 0.247 166 G C 0.362 175.251 174.900 -0.019 0.000 1.328 166 G CA -0.222 44.865 45.100 -0.021 0.000 0.884 166 G HN 0.084 nan 8.290 nan 0.000 0.531 167 A N -0.955 121.856 122.820 -0.016 0.000 1.887 167 A HA 0.569 4.889 4.320 0.001 0.000 0.212 167 A C 2.133 179.711 177.584 -0.011 0.000 1.198 167 A CA 2.065 54.094 52.037 -0.014 0.000 0.628 167 A CB -0.303 18.690 19.000 -0.012 0.000 0.847 167 A HN 2.353 nan 8.150 nan 0.000 0.449 168 G N 1.095 109.889 108.800 -0.010 0.000 4.637 168 G HA2 0.403 4.364 3.960 0.001 0.000 0.308 168 G HA3 0.403 4.364 3.960 0.001 0.000 0.308 168 G C 0.214 175.109 174.900 -0.008 0.000 1.377 168 G CA 0.484 45.579 45.100 -0.008 0.000 1.176 168 G HN 0.563 nan 8.290 nan 0.000 0.601 169 S N 0.456 116.151 115.700 -0.009 0.000 2.549 169 S HA 0.248 4.718 4.470 0.001 0.000 0.283 169 S C -1.213 173.383 174.600 -0.007 0.000 1.320 169 S CA -0.827 57.367 58.200 -0.010 0.000 1.058 169 S CB 1.740 64.933 63.200 -0.012 0.000 0.882 169 S HN 0.068 nan 8.310 nan 0.000 0.498 170 P HA 0.163 nan 4.420 nan 0.000 0.239 170 P C 0.088 177.387 177.300 -0.001 0.000 1.184 170 P CA 0.558 63.656 63.100 -0.003 0.000 0.760 170 P CB -0.215 31.483 31.700 -0.004 0.000 0.884 171 A N 1.125 123.943 122.820 -0.003 0.000 2.366 171 A HA 0.457 4.777 4.320 0.001 0.000 0.272 171 A C -2.332 175.254 177.584 0.004 0.000 1.135 171 A CA -1.529 50.507 52.037 -0.001 0.000 0.804 171 A CB -0.379 18.616 19.000 -0.008 0.000 1.064 171 A HN -0.018 nan 8.150 nan 0.000 0.499 172 P HA 0.318 nan 4.420 nan 0.000 0.270 172 P C -0.978 176.332 177.300 0.017 0.000 1.242 172 P CA 0.491 63.600 63.100 0.016 0.000 0.768 172 P CB 0.272 31.988 31.700 0.026 0.000 0.820 173 L N 5.618 126.849 121.223 0.013 0.000 2.354 173 L HA 0.602 4.942 4.340 0.001 0.000 0.269 173 L C -1.914 174.965 176.870 0.015 0.000 1.005 173 L CA -2.086 52.762 54.840 0.012 0.000 0.819 173 L CB 1.533 43.595 42.059 0.005 0.000 1.311 173 L HN 0.237 nan 8.230 nan 0.000 0.423 174 P HA 0.467 nan 4.420 nan 0.000 0.281 174 P C -0.786 176.533 177.300 0.031 0.000 1.249 174 P CA -0.539 62.572 63.100 0.018 0.000 0.810 174 P CB 1.058 32.766 31.700 0.013 0.000 1.008 175 A N 1.209 124.045 122.820 0.028 0.000 2.366 175 A HA 0.115 4.436 4.320 0.001 0.000 0.249 175 A C 0.887 178.514 177.584 0.071 0.000 1.084 175 A CA -0.173 51.888 52.037 0.039 0.000 0.794 175 A CB -0.055 18.947 19.000 0.004 0.000 1.034 175 A HN 0.610 nan 8.150 nan 0.000 0.491 176 D N 0.039 120.515 120.400 0.127 0.000 2.323 176 D HA 0.290 4.930 4.640 0.001 0.000 0.209 176 D C 0.500 176.922 176.300 0.203 0.000 0.973 176 D CA 1.667 55.790 54.000 0.205 0.000 0.874 176 D CB 0.219 41.225 40.800 0.344 0.000 0.930 176 D HN 0.706 nan 8.370 nan 0.000 0.521 177 A N 0.194 123.047 122.820 0.055 0.000 2.589 177 A HA 0.611 4.931 4.320 0.001 0.000 0.296 177 A C -1.497 176.021 177.584 -0.110 0.000 1.062 177 A CA -0.623 51.398 52.037 -0.026 0.000 0.686 177 A CB 1.133 20.016 19.000 -0.195 0.000 1.282 177 A HN 0.030 nan 8.150 nan 0.000 0.404 178 L N 1.251 122.442 121.223 -0.052 0.000 2.342 178 L HA 0.808 5.148 4.340 0.001 0.000 0.271 178 L C -0.812 176.002 176.870 -0.093 0.000 1.008 178 L CA -1.121 53.675 54.840 -0.073 0.000 0.818 178 L CB 2.046 44.090 42.059 -0.025 0.000 1.296 178 L HN 0.499 nan 8.230 nan 0.000 0.427 179 V N 0.897 120.744 119.914 -0.112 0.000 2.876 179 V HA 0.688 4.808 4.120 0.001 0.000 0.312 179 V C -0.612 175.408 176.094 -0.124 0.000 1.085 179 V CA -0.447 61.785 62.300 -0.113 0.000 0.945 179 V CB 2.208 33.965 31.823 -0.109 0.000 1.017 179 V HN 0.785 nan 8.190 nan 0.000 0.428 180 S N 2.223 117.843 115.700 -0.134 0.000 2.562 180 S HA 0.810 5.280 4.470 0.001 0.000 0.274 180 S C -1.215 173.291 174.600 -0.156 0.000 1.160 180 S CA 0.167 58.288 58.200 -0.133 0.000 0.933 180 S CB 1.526 64.656 63.200 -0.116 0.000 1.100 180 S HN 1.476 nan 8.310 nan 0.000 0.468 181 A N 2.983 125.719 122.820 -0.139 0.000 2.353 181 A HA 0.792 5.113 4.320 0.001 0.000 0.299 181 A C -0.171 177.409 177.584 -0.006 0.000 1.089 181 A CA -0.555 51.365 52.037 -0.195 0.000 0.736 181 A CB -0.178 18.752 19.000 -0.117 0.000 1.195 181 A HN 1.557 nan 8.150 nan 0.000 0.447 182 F N 0.335 120.294 119.950 0.015 0.000 3.074 182 F HA -0.312 4.216 4.527 0.001 0.000 0.289 182 F C 1.486 177.310 175.800 0.040 0.000 0.863 182 F CA 0.789 58.813 58.000 0.040 0.000 1.121 182 F CB -1.617 37.440 39.000 0.095 0.000 1.169 182 F HN 0.719 nan 8.300 nan 0.000 0.570 183 C N -0.211 119.161 119.300 0.120 0.000 2.508 183 C HA 0.174 4.635 4.460 0.001 0.000 0.303 183 C C 2.547 177.565 174.990 0.046 0.000 1.496 183 C CA 0.789 59.833 59.018 0.044 0.000 2.041 183 C CB -1.003 26.706 27.740 -0.052 0.000 2.011 183 C HN 0.507 nan 8.230 nan 0.000 0.655 184 L N 2.242 123.466 121.223 0.003 0.000 1.990 184 L HA -0.138 4.202 4.340 0.001 0.000 0.213 184 L C 2.907 179.886 176.870 0.182 0.000 1.072 184 L CA 2.488 57.273 54.840 -0.091 0.000 0.755 184 L CB -1.171 40.626 42.059 -0.436 0.000 0.889 184 L HN 0.612 nan 8.230 nan 0.000 0.432 185 E N 1.150 121.634 120.200 0.474 0.000 2.204 185 E HA -0.200 4.151 4.350 0.001 0.000 0.195 185 E C 1.852 178.673 176.600 0.368 0.000 0.990 185 E CA 1.483 58.214 56.400 0.552 0.000 0.821 185 E CB -0.162 29.820 29.700 0.471 0.000 0.750 185 E HN 0.427 nan 8.360 nan 0.000 0.477 186 A N 1.320 124.335 122.820 0.325 0.000 2.208 186 A HA 0.138 4.459 4.320 0.001 0.000 0.209 186 A C 2.001 179.828 177.584 0.405 0.000 1.161 186 A CA 0.810 53.078 52.037 0.384 0.000 0.782 186 A CB -0.059 19.169 19.000 0.381 0.000 0.816 186 A HN 0.281 nan 8.150 nan 0.000 0.477 187 V N -4.459 115.613 119.914 0.265 0.000 3.432 187 V HA 0.357 4.477 4.120 0.001 0.000 0.298 187 V C 0.136 176.412 176.094 0.303 0.000 1.464 187 V CA 0.075 62.510 62.300 0.225 0.000 1.046 187 V CB -0.053 31.725 31.823 -0.075 0.000 0.887 187 V HN 0.133 nan 8.190 nan 0.000 0.441 188 S N 3.297 119.173 115.700 0.294 0.000 2.449 188 S HA 0.541 5.012 4.470 0.001 0.000 0.310 188 S C -1.663 173.068 174.600 0.217 0.000 1.096 188 S CA -0.735 57.638 58.200 0.288 0.000 1.095 188 S CB 1.997 65.398 63.200 0.334 0.000 1.007 188 S HN 0.328 nan 8.310 nan 0.000 0.474 189 P HA -0.052 nan 4.420 nan 0.000 0.218 189 P C -0.193 177.167 177.300 0.100 0.000 1.149 189 P CA 1.317 64.478 63.100 0.103 0.000 0.817 189 P CB -0.166 31.566 31.700 0.053 0.000 0.785 190 D N -3.524 116.942 120.400 0.110 0.000 2.692 190 D HA 0.092 4.733 4.640 0.001 0.000 0.303 190 D C 0.891 177.256 176.300 0.107 0.000 1.278 190 D CA -0.878 53.173 54.000 0.085 0.000 0.852 190 D CB 0.044 40.877 40.800 0.055 0.000 1.375 190 D HN -0.262 nan 8.370 nan 0.000 0.453 191 L N -0.087 121.168 121.223 0.054 0.000 2.043 191 L HA -0.194 4.147 4.340 0.001 0.000 0.212 191 L C 2.277 179.221 176.870 0.124 0.000 1.075 191 L CA 2.275 57.139 54.840 0.040 0.000 0.752 191 L CB -0.565 41.480 42.059 -0.023 0.000 0.891 191 L HN 0.703 nan 8.230 nan 0.000 0.432 192 A N -1.367 121.504 122.820 0.085 0.000 1.877 192 A HA -0.257 4.064 4.320 0.001 0.000 0.216 192 A C 2.473 180.113 177.584 0.093 0.000 1.186 192 A CA 2.082 54.164 52.037 0.076 0.000 0.620 192 A CB -0.865 18.162 19.000 0.044 0.000 0.822 192 A HN 0.454 nan 8.150 nan 0.000 0.443 193 S N -1.679 114.083 115.700 0.103 0.000 2.382 193 S HA -0.164 4.307 4.470 0.001 0.000 0.228 193 S C 1.720 176.413 174.600 0.155 0.000 1.027 193 S CA 1.542 59.804 58.200 0.104 0.000 0.991 193 S CB -0.557 62.693 63.200 0.083 0.000 0.823 193 S HN 0.568 nan 8.310 nan 0.000 0.469 194 F N 2.082 122.061 119.950 0.048 0.000 2.102 194 F HA -0.131 4.397 4.527 0.001 0.000 0.298 194 F C 2.456 178.256 175.800 -0.000 0.000 1.105 194 F CA 2.157 60.182 58.000 0.043 0.000 1.239 194 F CB -0.615 38.410 39.000 0.041 0.000 0.991 194 F HN 0.269 nan 8.300 nan 0.000 0.474 195 Q N 0.732 120.693 119.800 0.267 0.000 2.084 195 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 195 Q C 2.252 178.209 176.000 -0.072 0.000 0.978 195 Q CA 1.850 57.726 55.803 0.121 0.000 0.844 195 Q CB -0.262 28.546 28.738 0.117 0.000 0.898 195 Q HN 0.389 nan 8.270 nan 0.000 0.426 196 R N -0.439 119.994 120.500 -0.112 0.000 2.066 196 R HA -0.028 4.312 4.340 0.001 0.000 0.232 196 R C 2.346 178.282 176.300 -0.607 0.000 1.131 196 R CA 1.063 56.971 56.100 -0.320 0.000 0.955 196 R CB -0.619 29.551 30.300 -0.217 0.000 0.851 196 R HN 0.365 nan 8.270 nan 0.000 0.432 197 A N 1.596 124.220 122.820 -0.327 0.000 1.917 197 A HA -0.215 4.106 4.320 0.001 0.000 0.219 197 A C 2.107 179.534 177.584 -0.261 0.000 1.182 197 A CA 1.418 53.314 52.037 -0.235 0.000 0.633 197 A CB -0.598 18.291 19.000 -0.185 0.000 0.819 197 A HN 0.252 nan 8.150 nan 0.000 0.448 198 L N 0.103 121.143 121.223 -0.306 0.000 2.042 198 L HA -0.177 4.163 4.340 0.001 0.000 0.210 198 L C 1.647 178.467 176.870 -0.085 0.000 1.076 198 L CA 2.547 57.268 54.840 -0.199 0.000 0.749 198 L CB -0.744 41.211 42.059 -0.173 0.000 0.893 198 L HN 0.367 nan 8.230 nan 0.000 0.432 199 D N -1.203 119.110 120.400 -0.145 0.000 2.097 199 D HA -0.198 4.442 4.640 0.001 0.000 0.195 199 D C 2.008 178.297 176.300 -0.019 0.000 0.989 199 D CA 1.834 55.777 54.000 -0.094 0.000 0.827 199 D CB -0.327 40.387 40.800 -0.144 0.000 0.966 199 D HN 0.590 nan 8.370 nan 0.000 0.456 200 H N 0.610 119.668 119.070 -0.020 0.000 2.319 200 H HA -0.076 4.480 4.556 0.001 0.000 0.299 200 H C 2.405 177.715 175.328 -0.030 0.000 1.092 200 H CA 1.227 57.261 56.048 -0.024 0.000 1.302 200 H CB -0.131 29.614 29.762 -0.028 0.000 1.373 200 H HN 0.246 nan 8.280 nan 0.000 0.497 201 I N -1.214 119.401 120.570 0.076 0.000 2.546 201 I HA -0.100 4.071 4.170 0.001 0.000 0.255 201 I C 1.763 177.907 176.117 0.045 0.000 1.163 201 I CA 1.208 62.526 61.300 0.031 0.000 1.457 201 I CB -0.285 37.704 38.000 -0.019 0.000 1.092 201 I HN 0.022 nan 8.210 nan 0.000 0.434 202 T N 1.533 116.124 114.554 0.062 0.000 2.803 202 T HA -0.164 4.187 4.350 0.001 0.000 0.269 202 T C 1.960 176.664 174.700 0.006 0.000 1.052 202 T CA 2.281 64.419 62.100 0.064 0.000 1.136 202 T CB -0.646 68.238 68.868 0.026 0.000 0.864 202 T HN 0.727 nan 8.240 nan 0.000 0.467 203 T N 0.897 115.459 114.554 0.014 0.000 2.977 203 T HA 0.042 4.393 4.350 0.001 0.000 0.271 203 T C 1.757 176.458 174.700 0.002 0.000 1.105 203 T CA 0.690 62.792 62.100 0.003 0.000 1.116 203 T CB -0.622 68.258 68.868 0.020 0.000 0.878 203 T HN 0.363 nan 8.240 nan 0.000 0.509 204 L N -0.366 120.864 121.223 0.010 0.000 2.554 204 L HA 0.388 4.729 4.340 0.001 0.000 0.226 204 L C 0.663 177.539 176.870 0.009 0.000 1.137 204 L CA -0.147 54.697 54.840 0.006 0.000 0.863 204 L CB -0.198 41.863 42.059 0.003 0.000 0.985 204 L HN 0.275 nan 8.230 nan 0.000 0.451 205 L N 0.716 121.945 121.223 0.011 0.000 2.296 205 L HA 0.342 4.682 4.340 0.001 0.000 0.286 205 L C 0.450 177.318 176.870 -0.003 0.000 1.023 205 L CA -0.391 54.460 54.840 0.018 0.000 0.812 205 L CB 1.070 43.161 42.059 0.052 0.000 1.223 205 L HN 0.051 nan 8.230 nan 0.000 0.421 206 R N 5.904 126.411 120.500 0.011 0.000 2.623 206 R HA 0.224 4.564 4.340 0.001 0.000 0.271 206 R C -2.353 173.933 176.300 -0.022 0.000 1.043 206 R CA -1.020 55.082 56.100 0.003 0.000 1.083 206 R CB 0.246 30.564 30.300 0.029 0.000 0.974 206 R HN 0.463 nan 8.270 nan 0.000 0.436 207 P HA -0.014 nan 4.420 nan 0.000 0.265 207 P C 0.289 177.557 177.300 -0.053 0.000 1.187 207 P CA 1.319 64.381 63.100 -0.063 0.000 0.766 207 P CB 0.487 32.157 31.700 -0.050 0.000 0.820 208 G N 1.487 110.235 108.800 -0.086 0.000 2.184 208 G HA2 -0.186 3.774 3.960 0.001 0.000 0.264 208 G HA3 -0.186 3.774 3.960 0.001 0.000 0.264 208 G C 0.650 175.459 174.900 -0.152 0.000 0.975 208 G CA -0.014 45.027 45.100 -0.097 0.000 0.642 208 G HN 0.900 nan 8.290 nan 0.000 0.536 209 G N -1.038 107.700 108.800 -0.103 0.000 2.580 209 G HA2 0.565 4.526 3.960 0.001 0.000 0.278 209 G HA3 0.565 4.526 3.960 0.001 0.000 0.278 209 G C -0.391 174.419 174.900 -0.151 0.000 1.212 209 G CA -0.458 44.616 45.100 -0.043 0.000 0.939 209 G HN 0.437 nan 8.290 nan 0.000 0.513 210 H N -0.802 118.383 119.070 0.190 0.000 2.524 210 H HA 0.429 4.985 4.556 0.001 0.000 0.353 210 H C -0.969 174.443 175.328 0.140 0.000 1.136 210 H CA -0.494 55.690 56.048 0.226 0.000 1.193 210 H CB 2.403 32.331 29.762 0.277 0.000 1.558 210 H HN 0.318 nan 8.280 nan 0.000 0.515 211 L N 3.483 124.844 121.223 0.230 0.000 2.333 211 L HA 0.370 4.711 4.340 0.001 0.000 0.280 211 L C -1.415 175.434 176.870 -0.036 0.000 1.004 211 L CA -0.457 54.399 54.840 0.027 0.000 0.820 211 L CB 0.961 42.928 42.059 -0.153 0.000 1.247 211 L HN 0.444 nan 8.230 nan 0.000 0.416 212 L N 6.208 127.363 121.223 -0.113 0.000 2.280 212 L HA 0.524 4.864 4.340 0.001 0.000 0.287 212 L C -0.980 175.750 176.870 -0.235 0.000 1.023 212 L CA -0.646 54.056 54.840 -0.230 0.000 0.819 212 L CB 1.589 43.537 42.059 -0.185 0.000 1.212 212 L HN 0.537 nan 8.230 nan 0.000 0.420 213 L N 5.323 126.355 121.223 -0.318 0.000 2.356 213 L HA 0.629 4.969 4.340 0.001 0.000 0.277 213 L C -0.756 175.974 176.870 -0.234 0.000 0.996 213 L CA 0.008 54.735 54.840 -0.188 0.000 0.822 213 L CB 1.655 43.684 42.059 -0.051 0.000 1.256 213 L HN 0.404 nan 8.230 nan 0.000 0.413 214 I N 4.114 124.482 120.570 -0.336 0.000 2.530 214 I HA 0.843 5.014 4.170 0.001 0.000 0.297 214 I C 0.287 175.758 176.117 -1.077 0.000 1.011 214 I CA -0.515 60.411 61.300 -0.623 0.000 1.107 214 I CB 2.039 39.794 38.000 -0.409 0.000 1.285 214 I HN 0.745 nan 8.210 nan 0.000 0.436 215 G N 3.169 110.929 108.800 -1.735 0.000 2.660 215 G HA2 0.684 4.645 3.960 0.001 0.000 0.290 215 G HA3 0.684 4.645 3.960 0.001 0.000 0.290 215 G C -1.772 172.806 174.900 -0.537 0.000 1.432 215 G CA -0.615 43.774 45.100 -1.184 0.000 0.807 215 G HN 0.738 nan 8.290 nan 0.000 0.485 216 A N -0.121 122.815 122.820 0.193 0.000 2.327 216 A HA 0.747 5.067 4.320 0.001 0.000 0.283 216 A C -0.166 177.602 177.584 0.307 0.000 1.127 216 A CA -0.321 51.898 52.037 0.303 0.000 0.810 216 A CB 0.433 19.592 19.000 0.264 0.000 1.066 216 A HN 0.644 nan 8.150 nan 0.000 0.492 217 L N 2.076 123.442 121.223 0.237 0.000 2.282 217 L HA 0.357 4.698 4.340 0.001 0.000 0.288 217 L C 0.072 176.986 176.870 0.074 0.000 1.033 217 L CA -0.414 54.533 54.840 0.179 0.000 0.807 217 L CB 1.027 43.182 42.059 0.160 0.000 1.209 217 L HN 0.842 nan 8.230 nan 0.000 0.423 218 E N 1.038 121.265 120.200 0.044 0.000 2.360 218 E HA -0.251 4.100 4.350 0.001 0.000 0.238 218 E C -0.149 176.454 176.600 0.006 0.000 1.186 218 E CA 0.796 57.205 56.400 0.015 0.000 0.719 218 E CB -1.108 28.592 29.700 -0.000 0.000 1.236 218 E HN 0.731 nan 8.360 nan 0.000 0.386 219 E N 0.145 120.358 120.200 0.022 0.000 2.204 219 E HA 0.393 4.744 4.350 0.001 0.000 0.276 219 E C 0.791 177.412 176.600 0.036 0.000 0.974 219 E CA 0.421 56.811 56.400 -0.017 0.000 0.815 219 E CB 0.887 30.580 29.700 -0.011 0.000 1.119 219 E HN 0.103 nan 8.360 nan 0.000 0.393 220 S N 3.883 119.594 115.700 0.019 0.000 2.593 220 S HA 0.204 4.675 4.470 0.001 0.000 0.235 220 S C -0.098 174.680 174.600 0.296 0.000 1.059 220 S CA -0.728 57.570 58.200 0.163 0.000 0.953 220 S CB 0.164 63.497 63.200 0.221 0.000 0.897 220 S HN 0.623 nan 8.310 nan 0.000 0.507 221 W N 0.422 121.807 121.300 0.141 0.000 3.146 221 W HA 0.681 5.341 4.660 0.001 0.000 0.319 221 W C -1.961 174.706 176.519 0.247 0.000 1.258 221 W CA -1.622 55.809 57.345 0.142 0.000 1.189 221 W CB 0.210 29.700 29.460 0.049 0.000 1.412 221 W HN 0.195 nan 8.180 nan 0.000 0.567 222 Y N -0.191 120.291 120.300 0.304 0.000 2.670 222 Y HA 0.804 5.354 4.550 0.001 0.000 0.334 222 Y C -1.908 174.182 175.900 0.317 0.000 1.185 222 Y CA -1.788 56.426 58.100 0.190 0.000 1.053 222 Y CB 1.384 39.859 38.460 0.025 0.000 1.298 222 Y HN 0.358 nan 8.280 nan 0.000 0.459 223 L N 2.425 123.808 121.223 0.266 0.000 2.329 223 L HA 0.882 5.222 4.340 0.001 0.000 0.279 223 L C -0.431 176.472 176.870 0.055 0.000 1.014 223 L CA -1.227 53.665 54.840 0.087 0.000 0.814 223 L CB 2.186 44.339 42.059 0.157 0.000 1.257 223 L HN 0.914 nan 8.230 nan 0.000 0.424 224 A N 2.385 125.141 122.820 -0.106 0.000 3.030 224 A HA 0.673 4.994 4.320 0.001 0.000 0.335 224 A C 0.537 178.013 177.584 -0.179 0.000 1.089 224 A CA 0.135 52.053 52.037 -0.198 0.000 0.807 224 A CB 0.208 18.822 19.000 -0.643 0.000 1.099 224 A HN 1.009 nan 8.150 nan 0.000 0.474 225 G N 1.142 109.892 108.800 -0.083 0.000 2.609 225 G HA2 -0.300 3.660 3.960 0.001 0.000 0.288 225 G HA3 -0.300 3.660 3.960 0.001 0.000 0.288 225 G C 0.794 175.666 174.900 -0.046 0.000 1.211 225 G CA 0.489 45.557 45.100 -0.054 0.000 0.963 225 G HN 0.506 nan 8.290 nan 0.000 0.541 226 E N 1.684 121.859 120.200 -0.042 0.000 2.385 226 E HA 0.374 4.724 4.350 0.001 0.000 0.194 226 E C 1.540 178.110 176.600 -0.050 0.000 1.013 226 E CA 0.754 57.134 56.400 -0.035 0.000 0.866 226 E CB 0.118 29.809 29.700 -0.015 0.000 0.832 226 E HN 0.917 nan 8.360 nan 0.000 0.500 227 A N 2.067 124.846 122.820 -0.069 0.000 2.401 227 A HA 0.286 4.606 4.320 0.001 0.000 0.259 227 A C 0.297 177.793 177.584 -0.147 0.000 1.103 227 A CA -0.232 51.747 52.037 -0.097 0.000 0.789 227 A CB 0.457 19.409 19.000 -0.079 0.000 1.035 227 A HN -0.079 nan 8.150 nan 0.000 0.491 228 R N 3.621 124.030 120.500 -0.152 0.000 2.388 228 R HA 0.408 4.749 4.340 0.001 0.000 0.314 228 R C -1.599 174.579 176.300 -0.204 0.000 0.959 228 R CA -0.506 55.502 56.100 -0.153 0.000 0.851 228 R CB 0.609 30.838 30.300 -0.118 0.000 1.168 228 R HN 0.615 nan 8.270 nan 0.000 0.472 229 L N 2.852 123.878 121.223 -0.329 0.000 2.334 229 L HA 0.475 4.815 4.340 0.001 0.000 0.275 229 L C 0.619 177.461 176.870 -0.048 0.000 1.036 229 L CA -0.506 54.124 54.840 -0.350 0.000 0.807 229 L CB 1.581 43.205 42.059 -0.725 0.000 1.231 229 L HN 0.494 nan 8.230 nan 0.000 0.438 230 T N 2.034 116.611 114.554 0.039 0.000 2.882 230 T HA 0.620 4.971 4.350 0.001 0.000 0.287 230 T C -0.028 174.813 174.700 0.235 0.000 0.992 230 T CA -0.300 61.893 62.100 0.155 0.000 1.076 230 T CB 1.608 70.543 68.868 0.111 0.000 0.961 230 T HN 0.294 nan 8.240 nan 0.000 0.490 231 V N 2.970 123.039 119.914 0.258 0.000 2.735 231 V HA 0.474 4.595 4.120 0.001 0.000 0.310 231 V C -0.037 176.174 176.094 0.195 0.000 1.061 231 V CA -1.024 61.435 62.300 0.265 0.000 0.913 231 V CB 2.066 34.054 31.823 0.275 0.000 1.005 231 V HN 0.675 nan 8.190 nan 0.000 0.428 232 V N 6.357 126.382 119.914 0.185 0.000 2.488 232 V HA 0.419 4.540 4.120 0.001 0.000 0.277 232 V C -2.195 173.944 176.094 0.075 0.000 1.046 232 V CA -1.751 60.621 62.300 0.120 0.000 0.986 232 V CB 1.612 33.503 31.823 0.113 0.000 0.989 232 V HN 0.850 nan 8.190 nan 0.000 0.475 233 P HA 0.249 nan 4.420 nan 0.000 0.279 233 P C -0.718 176.559 177.300 -0.037 0.000 1.318 233 P CA 0.161 63.274 63.100 0.021 0.000 0.819 233 P CB 0.777 32.493 31.700 0.026 0.000 0.927 234 V N 1.358 121.235 119.914 -0.063 0.000 2.815 234 V HA 0.863 4.984 4.120 0.001 0.000 0.314 234 V C 0.084 176.112 176.094 -0.111 0.000 1.064 234 V CA -0.903 61.302 62.300 -0.159 0.000 0.952 234 V CB 1.895 33.502 31.823 -0.360 0.000 1.020 234 V HN 0.510 nan 8.190 nan 0.000 0.439 235 S N 1.159 116.772 115.700 -0.145 0.000 2.747 235 S HA 0.455 4.926 4.470 0.001 0.000 0.300 235 S C 0.801 175.301 174.600 -0.167 0.000 1.121 235 S CA 0.192 58.327 58.200 -0.108 0.000 0.995 235 S CB 1.610 64.760 63.200 -0.084 0.000 1.113 235 S HN 0.987 nan 8.310 nan 0.000 0.547 236 E N 0.239 120.369 120.200 -0.116 0.000 2.051 236 E HA -0.185 4.165 4.350 0.001 0.000 0.192 236 E C 1.367 177.878 176.600 -0.149 0.000 0.991 236 E CA 1.317 57.634 56.400 -0.139 0.000 0.799 236 E CB -0.100 29.576 29.700 -0.040 0.000 0.748 236 E HN 0.675 nan 8.360 nan 0.000 0.449 237 E N 0.736 120.874 120.200 -0.103 0.000 2.110 237 E HA -0.188 4.163 4.350 0.001 0.000 0.193 237 E C 1.911 178.443 176.600 -0.114 0.000 0.988 237 E CA 1.008 57.354 56.400 -0.089 0.000 0.804 237 E CB -0.203 29.460 29.700 -0.061 0.000 0.745 237 E HN 0.413 nan 8.360 nan 0.000 0.458 238 E N 0.212 120.325 120.200 -0.145 0.000 2.077 238 E HA -0.119 4.232 4.350 0.001 0.000 0.193 238 E C 2.176 178.648 176.600 -0.212 0.000 0.989 238 E CA 1.115 57.413 56.400 -0.170 0.000 0.800 238 E CB 0.039 29.615 29.700 -0.206 0.000 0.746 238 E HN 0.017 nan 8.360 nan 0.000 0.452 239 V N 1.081 120.813 119.914 -0.302 0.000 2.343 239 V HA -0.266 3.854 4.120 0.001 0.000 0.247 239 V C 2.407 178.382 176.094 -0.198 0.000 1.051 239 V CA 1.865 63.958 62.300 -0.346 0.000 1.036 239 V CB -0.493 30.898 31.823 -0.719 0.000 0.654 239 V HN 0.212 nan 8.190 nan 0.000 0.451 240 R N 0.083 120.481 120.500 -0.170 0.000 2.083 240 R HA -0.219 4.121 4.340 0.001 0.000 0.237 240 R C 2.318 178.583 176.300 -0.060 0.000 1.137 240 R CA 2.161 58.201 56.100 -0.101 0.000 0.951 240 R CB -0.191 30.062 30.300 -0.077 0.000 0.851 240 R HN 0.639 nan 8.270 nan 0.000 0.434 241 E N -0.310 119.856 120.200 -0.058 0.000 2.106 241 E HA -0.149 4.202 4.350 0.001 0.000 0.192 241 E C 1.932 178.532 176.600 -0.000 0.000 0.984 241 E CA 1.036 57.418 56.400 -0.029 0.000 0.806 241 E CB -0.081 29.598 29.700 -0.035 0.000 0.750 241 E HN 0.444 nan 8.360 nan 0.000 0.458 242 A N 1.306 124.131 122.820 0.009 0.000 1.877 242 A HA -0.169 4.151 4.320 0.001 0.000 0.216 242 A C 2.203 179.840 177.584 0.089 0.000 1.186 242 A CA 1.072 53.154 52.037 0.076 0.000 0.620 242 A CB -0.710 18.400 19.000 0.184 0.000 0.822 242 A HN 0.136 nan 8.150 nan 0.000 0.443 243 L N -0.529 120.729 121.223 0.058 0.000 2.042 243 L HA -0.204 4.137 4.340 0.001 0.000 0.210 243 L C 2.561 179.532 176.870 0.168 0.000 1.076 243 L CA 1.265 56.159 54.840 0.089 0.000 0.749 243 L CB -0.664 41.364 42.059 -0.051 0.000 0.893 243 L HN 0.263 nan 8.230 nan 0.000 0.432 244 V N -0.190 119.768 119.914 0.074 0.000 2.261 244 V HA -0.290 3.830 4.120 0.001 0.000 0.246 244 V C 2.573 178.693 176.094 0.044 0.000 1.047 244 V CA 1.819 64.150 62.300 0.051 0.000 1.015 244 V CB -0.585 31.246 31.823 0.013 0.000 0.642 244 V HN 0.407 nan 8.190 nan 0.000 0.446 245 R N -0.116 120.407 120.500 0.038 0.000 2.159 245 R HA -0.109 4.232 4.340 0.001 0.000 0.237 245 R C 2.223 178.535 176.300 0.021 0.000 1.131 245 R CA 1.490 57.604 56.100 0.023 0.000 0.982 245 R CB -0.346 29.968 30.300 0.023 0.000 0.868 245 R HN 0.392 nan 8.270 nan 0.000 0.453 246 S N -0.825 114.912 115.700 0.062 0.000 2.603 246 S HA 0.111 4.581 4.470 0.001 0.000 0.220 246 S C 0.951 175.495 174.600 -0.094 0.000 0.967 246 S CA 0.673 58.896 58.200 0.037 0.000 0.920 246 S CB 0.928 64.228 63.200 0.167 0.000 0.773 246 S HN 0.668 nan 8.310 nan 0.000 0.529 247 G N 0.561 109.315 108.800 -0.077 0.000 2.130 247 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 247 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 247 G C -0.285 174.464 174.900 -0.251 0.000 0.999 247 G CA -0.455 44.544 45.100 -0.168 0.000 0.686 247 G HN 0.464 nan 8.290 nan 0.000 0.515 248 Y N -0.092 120.176 120.300 -0.053 0.000 2.419 248 Y HA 0.612 5.162 4.550 0.001 0.000 0.328 248 Y C 0.757 176.609 175.900 -0.079 0.000 1.162 248 Y CA -0.722 57.337 58.100 -0.068 0.000 1.174 248 Y CB 1.292 39.714 38.460 -0.064 0.000 1.228 248 Y HN 0.063 nan 8.280 nan 0.000 0.473 249 K N 2.067 122.512 120.400 0.074 0.000 2.234 249 K HA 0.428 4.748 4.320 0.001 0.000 0.277 249 K C -1.380 175.183 176.600 -0.061 0.000 1.038 249 K CA -0.470 55.808 56.287 -0.015 0.000 0.888 249 K CB 0.710 33.172 32.500 -0.063 0.000 1.091 249 K HN 0.524 nan 8.250 nan 0.000 0.467 250 V N 7.032 126.901 119.914 -0.076 0.000 2.397 250 V HA 0.068 4.189 4.120 0.001 0.000 0.262 250 V C 1.343 177.319 176.094 -0.197 0.000 1.047 250 V CA -0.197 62.029 62.300 -0.123 0.000 1.003 250 V CB 0.518 32.294 31.823 -0.079 0.000 1.037 250 V HN 0.770 nan 8.190 nan 0.000 0.480 251 R N 2.433 122.710 120.500 -0.371 0.000 2.119 251 R HA 0.136 4.476 4.340 0.001 0.000 0.222 251 R C 0.184 176.310 176.300 -0.290 0.000 1.088 251 R CA 0.477 56.245 56.100 -0.554 0.000 0.984 251 R CB 0.065 29.508 30.300 -1.428 0.000 0.884 251 R HN 0.758 nan 8.270 nan 0.000 0.447 252 D N -0.856 119.481 120.400 -0.106 0.000 2.886 252 D HA 0.324 4.964 4.640 0.001 0.000 0.216 252 D C -2.041 174.345 176.300 0.142 0.000 1.256 252 D CA -0.529 53.547 54.000 0.125 0.000 0.844 252 D CB 1.276 42.317 40.800 0.403 0.000 1.669 252 D HN -0.176 nan 8.370 nan 0.000 0.513 253 L N 3.297 124.620 121.223 0.167 0.000 2.541 253 L HA 0.580 4.921 4.340 0.001 0.000 0.266 253 L C -1.478 175.551 176.870 0.264 0.000 0.966 253 L CA -0.157 54.794 54.840 0.186 0.000 0.871 253 L CB 1.396 43.500 42.059 0.075 0.000 1.232 253 L HN 0.497 nan 8.230 nan 0.000 0.408 254 R N 2.698 123.449 120.500 0.418 0.000 2.803 254 R HA 0.835 5.176 4.340 0.001 0.000 0.276 254 R C -0.923 175.735 176.300 0.597 0.000 0.978 254 R CA -0.935 55.458 56.100 0.488 0.000 0.939 254 R CB 2.320 32.951 30.300 0.551 0.000 1.179 254 R HN 0.504 nan 8.270 nan 0.000 0.472 255 T N 1.631 116.453 114.554 0.446 0.000 2.807 255 T HA 0.248 4.599 4.350 0.001 0.000 0.279 255 T C -1.550 173.146 174.700 -0.008 0.000 0.993 255 T CA -0.500 61.747 62.100 0.244 0.000 0.970 255 T CB 0.797 69.739 68.868 0.124 0.000 0.950 255 T HN 0.409 nan 8.240 nan 0.000 0.441 256 Y N 4.287 124.209 120.300 -0.629 0.000 2.342 256 Y HA 0.579 5.129 4.550 0.001 0.000 0.338 256 Y C -0.464 175.161 175.900 -0.458 0.000 0.965 256 Y CA -1.132 56.406 58.100 -0.937 0.000 1.159 256 Y CB 0.365 37.670 38.460 -1.925 0.000 1.157 256 Y HN 0.564 nan 8.280 nan 0.000 0.486 257 I N 7.524 127.656 120.570 -0.729 0.000 2.416 257 I HA 0.079 4.249 4.170 0.001 0.000 0.288 257 I C 0.015 175.679 176.117 -0.756 0.000 1.051 257 I CA -0.319 60.657 61.300 -0.540 0.000 1.375 257 I CB 0.882 38.672 38.000 -0.349 0.000 1.407 257 I HN 0.651 nan 8.210 nan 0.000 0.516 258 M N 10.671 130.031 119.600 -0.400 0.000 2.251 258 M HA 0.245 4.725 4.480 0.001 0.000 0.346 258 M C -2.188 173.961 176.300 -0.253 0.000 1.499 258 M CA -1.581 53.561 55.300 -0.262 0.000 1.128 258 M CB 0.149 32.675 32.600 -0.122 0.000 1.809 258 M HN 0.234 nan 8.290 nan 0.000 0.464 259 P HA 0.197 nan 4.420 nan 0.000 0.276 259 P C -0.210 176.986 177.300 -0.173 0.000 1.244 259 P CA -0.174 62.813 63.100 -0.189 0.000 0.801 259 P CB 0.577 32.195 31.700 -0.136 0.000 1.006 260 A N 2.396 125.173 122.820 -0.072 0.000 1.903 260 A HA -0.277 4.044 4.320 0.001 0.000 0.219 260 A C 2.036 179.599 177.584 -0.035 0.000 1.191 260 A CA 2.584 54.599 52.037 -0.037 0.000 0.638 260 A CB -2.274 16.733 19.000 0.011 0.000 0.823 260 A HN 0.858 nan 8.150 nan 0.000 0.451 261 H N -1.398 117.654 119.070 -0.030 0.000 2.518 261 H HA 0.170 4.727 4.556 0.001 0.000 0.289 261 H C 1.192 176.501 175.328 -0.032 0.000 1.051 261 H CA 1.398 57.430 56.048 -0.027 0.000 1.280 261 H CB -0.358 29.391 29.762 -0.022 0.000 1.380 261 H HN 0.404 nan 8.280 nan 0.000 0.566 262 L N 0.353 121.316 121.223 -0.434 0.000 2.667 262 L HA 0.182 4.522 4.340 0.001 0.000 0.232 262 L C 0.079 176.837 176.870 -0.187 0.000 1.138 262 L CA -0.034 54.624 54.840 -0.304 0.000 0.921 262 L CB 0.137 41.986 42.059 -0.350 0.000 1.180 262 L HN 0.295 nan 8.230 nan 0.000 0.487 263 Q N 0.877 120.590 119.800 -0.144 0.000 2.441 263 Q HA 0.122 4.463 4.340 0.001 0.000 0.234 263 Q C 0.757 176.715 176.000 -0.071 0.000 1.078 263 Q CA -0.109 55.629 55.803 -0.109 0.000 0.907 263 Q CB 0.764 29.449 28.738 -0.088 0.000 1.269 263 Q HN 0.181 nan 8.270 nan 0.000 0.502 264 T N -2.102 112.407 114.554 -0.076 0.000 3.084 264 T HA 0.329 4.679 4.350 0.001 0.000 0.270 264 T C 1.208 175.906 174.700 -0.002 0.000 1.008 264 T CA 0.220 62.295 62.100 -0.042 0.000 0.900 264 T CB 0.589 69.419 68.868 -0.062 0.000 1.084 264 T HN 0.725 nan 8.240 nan 0.000 0.538 265 G N 1.392 110.206 108.800 0.023 0.000 2.199 265 G HA2 -0.346 3.614 3.960 0.001 0.000 0.254 265 G HA3 -0.346 3.614 3.960 0.001 0.000 0.254 265 G C 0.955 175.962 174.900 0.179 0.000 0.982 265 G CA 0.553 45.726 45.100 0.122 0.000 0.632 265 G HN 1.346 nan 8.290 nan 0.000 0.529 266 V N -1.310 118.636 119.914 0.054 0.000 3.406 266 V HA 0.505 4.625 4.120 0.001 0.000 0.263 266 V C 0.459 176.545 176.094 -0.012 0.000 1.172 266 V CA 1.694 64.042 62.300 0.080 0.000 1.140 266 V CB -0.299 31.521 31.823 -0.004 0.000 0.784 266 V HN 0.946 nan 8.190 nan 0.000 0.467 267 D N -0.569 119.606 120.400 -0.376 0.000 2.992 267 D HA 0.232 4.872 4.640 0.001 0.000 0.349 267 D C -0.830 174.823 176.300 -1.078 0.000 1.393 267 D CA 0.265 53.651 54.000 -1.022 0.000 0.887 267 D CB -0.003 40.516 40.800 -0.468 0.000 1.447 267 D HN 0.151 nan 8.370 nan 0.000 0.524 268 D N -0.288 119.494 120.400 -1.030 0.000 2.673 268 D HA 0.180 4.821 4.640 0.001 0.000 0.278 268 D C -0.090 176.026 176.300 -0.306 0.000 1.393 268 D CA -0.414 53.263 54.000 -0.539 0.000 0.805 268 D CB -0.171 40.371 40.800 -0.431 0.000 1.110 268 D HN 0.316 nan 8.370 nan 0.000 0.476 269 V N 1.114 120.860 119.914 -0.280 0.000 2.694 269 V HA 0.010 4.130 4.120 0.001 0.000 0.306 269 V C 0.888 176.915 176.094 -0.112 0.000 1.054 269 V CA 0.437 62.643 62.300 -0.156 0.000 1.161 269 V CB 1.062 32.801 31.823 -0.141 0.000 0.916 269 V HN 0.059 nan 8.190 nan 0.000 0.490 270 K N 4.804 125.165 120.400 -0.065 0.000 2.244 270 K HA 0.364 4.684 4.320 0.001 0.000 0.200 270 K C 0.569 177.129 176.600 -0.066 0.000 1.052 270 K CA 1.066 57.315 56.287 -0.064 0.000 0.980 270 K CB 0.475 32.949 32.500 -0.044 0.000 0.838 270 K HN 0.858 nan 8.250 nan 0.000 0.481 271 G N 0.005 108.792 108.800 -0.022 0.000 2.682 271 G HA2 0.499 4.460 3.960 0.001 0.000 0.290 271 G HA3 0.499 4.460 3.960 0.001 0.000 0.290 271 G C -1.586 173.356 174.900 0.069 0.000 1.425 271 G CA -0.495 44.595 45.100 -0.017 0.000 0.807 271 G HN -0.143 nan 8.290 nan 0.000 0.482 272 V N 0.461 120.408 119.914 0.055 0.000 2.604 272 V HA 0.698 4.818 4.120 0.001 0.000 0.305 272 V C -0.699 175.459 176.094 0.108 0.000 1.043 272 V CA -0.691 61.657 62.300 0.079 0.000 0.888 272 V CB 1.230 33.108 31.823 0.092 0.000 0.995 272 V HN 0.788 nan 8.190 nan 0.000 0.429 273 F N 3.239 123.299 119.950 0.183 0.000 2.492 273 F HA 0.852 5.380 4.527 0.001 0.000 0.327 273 F C -1.183 174.870 175.800 0.421 0.000 1.079 273 F CA -1.670 56.498 58.000 0.281 0.000 0.967 273 F CB 1.376 40.461 39.000 0.143 0.000 1.169 273 F HN 0.396 nan 8.300 nan 0.000 0.472 274 F N 2.840 123.135 119.950 0.574 0.000 2.493 274 F HA 0.818 5.345 4.527 0.001 0.000 0.329 274 F C -1.204 174.796 175.800 0.332 0.000 1.126 274 F CA -0.973 57.206 58.000 0.299 0.000 0.937 274 F CB 1.364 40.398 39.000 0.057 0.000 1.146 274 F HN 0.926 nan 8.300 nan 0.000 0.442 275 A N 5.668 128.207 122.820 -0.468 0.000 2.330 275 A HA 0.529 4.850 4.320 0.001 0.000 0.313 275 A C -2.277 174.942 177.584 -0.609 0.000 1.124 275 A CA -0.456 51.377 52.037 -0.340 0.000 0.774 275 A CB 0.511 19.465 19.000 -0.077 0.000 1.198 275 A HN 0.842 nan 8.150 nan 0.000 0.465 276 W N 3.729 124.720 121.300 -0.514 0.000 2.278 276 W HA 0.668 5.328 4.660 0.001 0.000 0.317 276 W C -0.502 175.922 176.519 -0.159 0.000 1.030 276 W CA -1.296 55.858 57.345 -0.317 0.000 1.334 276 W CB 0.761 30.167 29.460 -0.091 0.000 1.215 276 W HN 0.905 nan 8.180 nan 0.000 0.405 277 A N 5.255 128.098 122.820 0.039 0.000 2.350 277 A HA 0.642 4.962 4.320 0.001 0.000 0.324 277 A C -1.196 176.451 177.584 0.105 0.000 1.118 277 A CA -0.741 51.229 52.037 -0.112 0.000 0.783 277 A CB 1.655 20.403 19.000 -0.420 0.000 1.236 277 A HN 0.614 nan 8.150 nan 0.000 0.457 278 Q N 1.538 121.397 119.800 0.098 0.000 2.341 278 Q HA 0.334 4.674 4.340 0.001 0.000 0.268 278 Q C -0.612 175.451 176.000 0.105 0.000 1.013 278 Q CA -0.570 55.262 55.803 0.050 0.000 0.798 278 Q CB 1.054 29.706 28.738 -0.143 0.000 1.253 278 Q HN 0.701 nan 8.270 nan 0.000 0.457 279 K N 3.292 123.712 120.400 0.033 0.000 2.436 279 K HA 0.078 4.398 4.320 0.001 0.000 0.282 279 K C -0.245 176.244 176.600 -0.186 0.000 1.044 279 K CA -0.160 55.964 56.287 -0.272 0.000 1.028 279 K CB 0.611 32.926 32.500 -0.309 0.000 0.919 279 K HN 0.507 nan 8.250 nan 0.000 0.474 280 V N 0.000 119.806 119.914 -0.181 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.229 62.300 -0.119 0.000 1.235 280 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556