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 3kqv_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 0.000 177.721 177.584 0.228 0.000 1.274 24 A CA 0.000 52.139 52.037 0.170 0.000 0.836 24 A CB 0.000 19.057 19.000 0.095 0.000 0.831 25 S N 1.059 116.855 115.700 0.161 0.000 2.496 25 S HA 0.286 4.756 4.470 0.001 0.000 0.224 25 S C 1.984 176.658 174.600 0.123 0.000 0.996 25 S CA 1.057 59.343 58.200 0.142 0.000 0.927 25 S CB 0.055 63.310 63.200 0.092 0.000 0.774 25 S HN 1.055 nan 8.310 nan 0.000 0.524 26 A N 0.649 123.526 122.820 0.095 0.000 1.930 26 A HA -0.039 4.281 4.320 0.001 0.000 0.217 26 A C 1.661 179.248 177.584 0.004 0.000 1.175 26 A CA 1.074 53.113 52.037 0.003 0.000 0.627 26 A CB -0.847 18.103 19.000 -0.083 0.000 0.815 26 A HN 0.542 nan 8.150 nan 0.000 0.443 27 Y N 0.080 120.457 120.300 0.127 0.000 2.639 27 Y HA -0.109 4.441 4.550 0.001 0.000 0.297 27 Y C 2.345 178.369 175.900 0.207 0.000 1.151 27 Y CA 1.031 59.237 58.100 0.177 0.000 1.335 27 Y CB 0.183 38.718 38.460 0.125 0.000 0.994 27 Y HN 0.310 nan 8.280 nan 0.000 0.548 28 Q N -0.086 119.880 119.800 0.276 0.000 2.436 28 Q HA -0.025 4.315 4.340 0.001 0.000 0.209 28 Q C 1.399 177.498 176.000 0.166 0.000 0.965 28 Q CA 0.975 56.903 55.803 0.207 0.000 0.910 28 Q CB 0.006 28.837 28.738 0.155 0.000 0.980 28 Q HN 0.535 nan 8.270 nan 0.000 0.491 29 R N -0.984 119.606 120.500 0.150 0.000 2.397 29 R HA 0.156 4.497 4.340 0.001 0.000 0.241 29 R C 0.065 176.442 176.300 0.129 0.000 0.914 29 R CA -0.427 55.735 56.100 0.103 0.000 1.071 29 R CB 0.213 30.537 30.300 0.040 0.000 1.116 29 R HN 0.039 nan 8.270 nan 0.000 0.524 30 F N 3.406 123.382 119.950 0.044 0.000 2.571 30 F HA -0.071 4.456 4.527 0.001 0.000 0.390 30 F C 0.076 175.925 175.800 0.082 0.000 1.043 30 F CA 0.446 58.481 58.000 0.058 0.000 1.164 30 F CB 0.385 39.483 39.000 0.162 0.000 1.049 30 F HN -0.048 nan 8.300 nan 0.000 0.552 31 E N 8.653 128.720 120.200 -0.222 0.000 2.055 31 E HA 0.136 4.486 4.350 0.001 0.000 0.274 31 E C -1.869 174.647 176.600 -0.141 0.000 0.949 31 E CA -1.741 54.610 56.400 -0.082 0.000 0.775 31 E CB 1.108 30.771 29.700 -0.063 0.000 1.097 31 E HN 0.475 nan 8.360 nan 0.000 0.404 32 P HA -0.228 nan 4.420 nan 0.000 0.216 32 P C 1.157 178.539 177.300 0.138 0.000 1.157 32 P CA 1.152 64.404 63.100 0.252 0.000 0.880 32 P CB 0.288 32.151 31.700 0.272 0.000 0.791 33 R N -0.644 119.907 120.500 0.084 0.000 2.092 33 R HA 0.033 4.374 4.340 0.001 0.000 0.231 33 R C 2.235 178.552 176.300 0.027 0.000 1.119 33 R CA 1.580 57.716 56.100 0.061 0.000 0.970 33 R CB -1.785 28.558 30.300 0.072 0.000 0.864 33 R HN 0.178 nan 8.270 nan 0.000 0.440 34 A N 0.452 123.271 122.820 -0.001 0.000 1.902 34 A HA -0.211 4.110 4.320 0.001 0.000 0.217 34 A C 2.111 179.685 177.584 -0.017 0.000 1.181 34 A CA 1.253 53.275 52.037 -0.025 0.000 0.623 34 A CB -0.776 18.187 19.000 -0.061 0.000 0.818 34 A HN 0.378 nan 8.150 nan 0.000 0.443 35 Y N 0.511 120.716 120.300 -0.159 0.000 2.145 35 Y HA -0.178 4.373 4.550 0.001 0.000 0.286 35 Y C 1.959 177.867 175.900 0.013 0.000 1.145 35 Y CA 1.916 59.970 58.100 -0.078 0.000 1.148 35 Y CB -0.347 38.071 38.460 -0.071 0.000 0.981 35 Y HN 0.219 nan 8.280 nan 0.000 0.507 36 L N -0.084 121.114 121.223 -0.042 0.000 2.046 36 L HA -0.229 4.111 4.340 0.001 0.000 0.208 36 L C 2.767 179.546 176.870 -0.152 0.000 1.077 36 L CA 1.849 56.553 54.840 -0.226 0.000 0.747 36 L CB -0.601 41.126 42.059 -0.554 0.000 0.896 36 L HN 0.144 nan 8.230 nan 0.000 0.432 37 R N 0.275 120.736 120.500 -0.066 0.000 2.091 37 R HA -0.182 4.158 4.340 0.001 0.000 0.238 37 R C 2.070 178.319 176.300 -0.084 0.000 1.136 37 R CA 1.850 57.939 56.100 -0.019 0.000 0.959 37 R CB -0.121 30.180 30.300 0.002 0.000 0.856 37 R HN 0.370 nan 8.270 nan 0.000 0.437 38 N N 0.325 118.942 118.700 -0.138 0.000 2.244 38 N HA -0.100 4.640 4.740 0.001 0.000 0.183 38 N C 0.764 176.096 175.510 -0.295 0.000 1.016 38 N CA 1.212 54.160 53.050 -0.172 0.000 0.866 38 N CB -0.089 38.318 38.487 -0.133 0.000 0.980 38 N HN 0.370 nan 8.380 nan 0.000 0.430 39 N N -1.396 117.025 118.700 -0.465 0.000 2.257 39 N HA 0.091 4.832 4.740 0.001 0.000 0.200 39 N C -0.032 174.889 175.510 -0.981 0.000 1.163 39 N CA 0.186 52.760 53.050 -0.792 0.000 0.891 39 N CB 0.628 38.424 38.487 -1.151 0.000 1.067 39 N HN 0.264 nan 8.380 nan 0.000 0.497 40 Y N 0.293 120.456 120.300 -0.229 0.000 2.675 40 Y HA 0.529 5.079 4.550 0.001 0.000 0.248 40 Y C 0.474 176.414 175.900 0.067 0.000 1.161 40 Y CA -0.523 57.525 58.100 -0.087 0.000 1.203 40 Y CB 0.905 39.203 38.460 -0.270 0.000 1.262 40 Y HN -0.095 nan 8.280 nan 0.000 0.544 41 A N 0.166 123.033 122.820 0.078 0.000 2.350 41 A HA 0.763 5.084 4.320 0.001 0.000 0.318 41 A C -2.778 174.801 177.584 -0.008 0.000 1.132 41 A CA -2.137 49.940 52.037 0.067 0.000 0.811 41 A CB 0.698 19.736 19.000 0.065 0.000 1.313 41 A HN -0.138 nan 8.150 nan 0.000 0.454 42 P HA 0.067 nan 4.420 nan 0.000 0.265 42 P C -1.678 175.601 177.300 -0.035 0.000 1.187 42 P CA -0.398 62.684 63.100 -0.029 0.000 0.766 42 P CB 0.256 31.942 31.700 -0.023 0.000 0.820 43 P HA 0.057 nan 4.420 nan 0.000 0.226 43 P C 1.106 178.372 177.300 -0.057 0.000 1.161 43 P CA 1.054 64.141 63.100 -0.020 0.000 0.804 43 P CB 0.349 32.061 31.700 0.021 0.000 0.829 44 R N -0.069 120.364 120.500 -0.111 0.000 2.193 44 R HA -0.006 4.334 4.340 0.001 0.000 0.229 44 R C 2.210 178.426 176.300 -0.139 0.000 1.110 44 R CA 1.439 57.438 56.100 -0.167 0.000 0.988 44 R CB -0.835 29.306 30.300 -0.266 0.000 0.871 44 R HN 0.246 nan 8.270 nan 0.000 0.458 45 G N 0.434 109.187 108.800 -0.079 0.000 3.088 45 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 45 G HA3 -0.107 3.854 3.960 0.001 0.000 0.217 45 G C -0.370 174.475 174.900 -0.090 0.000 1.159 45 G CA -0.352 44.755 45.100 0.012 0.000 0.760 45 G HN 0.138 nan 8.290 nan 0.000 0.550 46 D N 0.611 120.951 120.400 -0.100 0.000 2.339 46 D HA 0.191 4.831 4.640 0.001 0.000 0.256 46 D C 1.364 177.543 176.300 -0.201 0.000 1.214 46 D CA -0.196 53.730 54.000 -0.124 0.000 0.877 46 D CB 0.663 41.427 40.800 -0.060 0.000 1.111 46 D HN 0.032 nan 8.370 nan 0.000 0.478 47 L N 3.150 124.174 121.223 -0.332 0.000 2.607 47 L HA 0.093 4.434 4.340 0.001 0.000 0.228 47 L C 1.936 178.589 176.870 -0.362 0.000 1.123 47 L CA -0.315 54.193 54.840 -0.553 0.000 0.890 47 L CB 0.000 41.359 42.059 -1.167 0.000 1.103 47 L HN 0.531 nan 8.230 nan 0.000 0.468 48 C N 0.021 119.242 119.300 -0.131 0.000 2.429 48 C HA -0.084 4.376 4.460 0.001 0.000 0.277 48 C C 1.548 176.553 174.990 0.025 0.000 1.262 48 C CA 0.351 59.379 59.018 0.016 0.000 1.733 48 C CB -0.864 26.882 27.740 0.011 0.000 2.010 48 C HN 0.485 nan 8.230 nan 0.000 0.483 49 N N 1.249 119.948 118.700 -0.002 0.000 2.411 49 N HA 0.113 4.853 4.740 0.001 0.000 0.259 49 N C -1.475 174.058 175.510 0.037 0.000 1.103 49 N CA -1.583 51.482 53.050 0.025 0.000 0.954 49 N CB 1.215 39.720 38.487 0.030 0.000 1.085 49 N HN 0.269 nan 8.380 nan 0.000 0.485 50 P HA -0.023 nan 4.420 nan 0.000 0.230 50 P C 0.121 177.489 177.300 0.113 0.000 1.158 50 P CA 0.674 63.821 63.100 0.078 0.000 0.769 50 P CB 0.511 32.259 31.700 0.080 0.000 0.807 51 N N 0.020 118.795 118.700 0.125 0.000 2.398 51 N HA 0.042 4.782 4.740 0.001 0.000 0.188 51 N C 1.239 176.895 175.510 0.244 0.000 1.122 51 N CA 0.310 53.474 53.050 0.190 0.000 0.866 51 N CB -0.070 38.510 38.487 0.155 0.000 0.970 51 N HN 0.165 nan 8.380 nan 0.000 0.462 52 G N -0.330 108.554 108.800 0.140 0.000 2.580 52 G HA2 0.195 4.156 3.960 0.001 0.000 0.278 52 G HA3 0.195 4.156 3.960 0.001 0.000 0.278 52 G C 1.085 175.906 174.900 -0.132 0.000 1.212 52 G CA -0.499 44.644 45.100 0.073 0.000 0.939 52 G HN 0.049 nan 8.290 nan 0.000 0.513 53 V N 1.062 120.807 119.914 -0.282 0.000 2.548 53 V HA 0.020 4.140 4.120 0.001 0.000 0.249 53 V C 2.542 178.500 176.094 -0.227 0.000 1.055 53 V CA 2.810 64.754 62.300 -0.593 0.000 1.065 53 V CB -0.702 30.889 31.823 -0.388 0.000 0.681 53 V HN 0.816 nan 8.190 nan 0.000 0.462 54 G N 0.249 108.967 108.800 -0.136 0.000 2.453 54 G HA2 -0.145 3.815 3.960 0.001 0.000 0.215 54 G HA3 -0.145 3.815 3.960 0.001 0.000 0.215 54 G C -0.187 174.697 174.900 -0.026 0.000 1.201 54 G CA 1.077 46.147 45.100 -0.050 0.000 0.784 54 G HN 0.535 nan 8.290 nan 0.000 0.545 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C 1.262 178.581 177.300 0.031 0.000 1.150 55 P CA 0.941 64.030 63.100 -0.019 0.000 0.837 55 P CB -0.083 31.612 31.700 -0.009 0.000 0.786 56 W N 1.495 122.694 121.300 -0.168 0.000 2.333 56 W HA -0.173 4.487 4.660 0.000 0.000 0.316 56 W C 2.063 178.500 176.519 -0.137 0.000 1.215 56 W CA 1.798 59.039 57.345 -0.173 0.000 1.278 56 W CB -0.468 28.767 29.460 -0.374 0.000 1.154 56 W HN -0.196 nan 8.180 nan 0.000 0.486 57 K N -0.067 120.422 120.400 0.148 0.000 2.009 57 K HA -0.211 4.110 4.320 0.001 0.000 0.210 57 K C 2.019 178.582 176.600 -0.062 0.000 1.049 57 K CA 1.987 58.318 56.287 0.074 0.000 0.929 57 K CB -0.929 31.758 32.500 0.312 0.000 0.714 57 K HN 0.278 nan 8.250 nan 0.000 0.440 58 L N 0.531 121.780 121.223 0.043 0.000 2.083 58 L HA -0.180 4.161 4.340 0.001 0.000 0.209 58 L C 2.726 179.551 176.870 -0.076 0.000 1.083 58 L CA 1.113 55.989 54.840 0.060 0.000 0.752 58 L CB -0.344 41.791 42.059 0.126 0.000 0.899 58 L HN 0.200 nan 8.230 nan 0.000 0.433 59 R N -0.775 119.621 120.500 -0.174 0.000 2.075 59 R HA -0.151 4.189 4.340 0.001 0.000 0.232 59 R C 2.493 178.541 176.300 -0.419 0.000 1.126 59 R CA 1.736 57.691 56.100 -0.241 0.000 0.963 59 R CB -0.359 29.797 30.300 -0.241 0.000 0.858 59 R HN 0.395 nan 8.270 nan 0.000 0.435 60 C N 0.492 119.354 119.300 -0.730 0.000 2.413 60 C HA -0.102 4.358 4.460 0.001 0.000 0.276 60 C C 2.565 177.000 174.990 -0.925 0.000 1.236 60 C CA 0.658 58.986 59.018 -1.150 0.000 1.735 60 C CB -0.906 25.674 27.740 -1.933 0.000 2.031 60 C HN 0.477 nan 8.230 nan 0.000 0.474 61 L N 0.917 121.824 121.223 -0.526 0.000 2.017 61 L HA -0.148 4.192 4.340 0.001 0.000 0.208 61 L C 2.895 179.786 176.870 0.035 0.000 1.073 61 L CA 1.720 56.494 54.840 -0.110 0.000 0.745 61 L CB -0.815 41.302 42.059 0.097 0.000 0.894 61 L HN 0.338 nan 8.230 nan 0.000 0.432 62 A N -0.491 122.319 122.820 -0.016 0.000 1.877 62 A HA -0.260 4.060 4.320 0.001 0.000 0.216 62 A C 2.217 179.789 177.584 -0.021 0.000 1.186 62 A CA 1.672 53.731 52.037 0.037 0.000 0.620 62 A CB -0.539 18.466 19.000 0.008 0.000 0.822 62 A HN 0.470 nan 8.150 nan 0.000 0.443 63 Q N -0.927 118.797 119.800 -0.126 0.000 2.084 63 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 63 Q C 2.206 178.095 176.000 -0.184 0.000 0.978 63 Q CA 1.989 57.712 55.803 -0.133 0.000 0.844 63 Q CB -0.396 28.244 28.738 -0.164 0.000 0.898 63 Q HN 0.686 nan 8.270 nan 0.000 0.426 64 T N 0.383 114.756 114.554 -0.302 0.000 2.708 64 T HA -0.121 4.229 4.350 0.001 0.000 0.266 64 T C 1.320 175.614 174.700 -0.677 0.000 1.037 64 T CA 1.184 62.944 62.100 -0.568 0.000 1.146 64 T CB -0.328 68.146 68.868 -0.656 0.000 0.865 64 T HN 0.206 nan 8.240 nan 0.000 0.435 65 F N 1.274 120.990 119.950 -0.390 0.000 2.407 65 F HA 0.165 4.693 4.527 0.001 0.000 0.299 65 F C 2.473 178.067 175.800 -0.344 0.000 1.097 65 F CA 0.384 58.093 58.000 -0.484 0.000 1.422 65 F CB -0.277 38.440 39.000 -0.470 0.000 1.067 65 F HN 0.126 nan 8.300 nan 0.000 0.539 66 A N -0.171 122.627 122.820 -0.036 0.000 2.167 66 A HA -0.105 4.216 4.320 0.001 0.000 0.214 66 A C 2.208 179.783 177.584 -0.015 0.000 1.151 66 A CA 1.526 53.575 52.037 0.020 0.000 0.735 66 A CB -1.204 17.807 19.000 0.019 0.000 0.802 66 A HN 0.391 nan 8.150 nan 0.000 0.467 67 T N -3.864 110.636 114.554 -0.090 0.000 2.915 67 T HA 0.246 4.596 4.350 0.001 0.000 0.269 67 T C 1.636 176.325 174.700 -0.019 0.000 1.071 67 T CA 1.370 63.443 62.100 -0.045 0.000 1.132 67 T CB -0.486 68.349 68.868 -0.055 0.000 0.878 67 T HN 1.635 nan 8.240 nan 0.000 0.479 68 G N 1.141 109.909 108.800 -0.054 0.000 2.159 68 G HA2 -0.259 3.701 3.960 0.001 0.000 0.256 68 G HA3 -0.259 3.701 3.960 0.001 0.000 0.256 68 G C 0.551 175.439 174.900 -0.021 0.000 0.977 68 G CA 0.424 45.520 45.100 -0.005 0.000 0.652 68 G HN 0.613 nan 8.290 nan 0.000 0.531 69 E N -0.927 119.230 120.200 -0.071 0.000 2.472 69 E HA 0.249 4.599 4.350 0.001 0.000 0.196 69 E C 0.397 176.885 176.600 -0.188 0.000 1.033 69 E CA 0.273 56.664 56.400 -0.014 0.000 0.886 69 E CB 0.905 30.701 29.700 0.160 0.000 0.944 69 E HN 0.338 nan 8.360 nan 0.000 0.492 70 V N 2.390 122.099 119.914 -0.341 0.000 2.277 70 V HA 0.222 4.342 4.120 0.001 0.000 0.269 70 V C -0.231 175.866 176.094 0.004 0.000 1.036 70 V CA -0.393 61.710 62.300 -0.327 0.000 0.821 70 V CB 0.596 32.052 31.823 -0.612 0.000 1.052 70 V HN 0.136 nan 8.190 nan 0.000 0.462 71 S N 2.685 118.435 115.700 0.084 0.000 2.625 71 S HA 1.028 5.499 4.470 0.001 0.000 0.271 71 S C -0.286 174.260 174.600 -0.091 0.000 1.161 71 S CA -0.181 57.905 58.200 -0.189 0.000 0.820 71 S CB 2.457 65.601 63.200 -0.094 0.000 1.137 71 S HN 1.475 nan 8.310 nan 0.000 0.470 72 G N 0.335 108.935 108.800 -0.333 0.000 2.352 72 G HA2 0.310 4.270 3.960 0.001 0.000 0.283 72 G HA3 0.310 4.270 3.960 0.001 0.000 0.283 72 G C -0.368 174.524 174.900 -0.013 0.000 1.308 72 G CA -0.186 44.917 45.100 0.005 0.000 0.892 72 G HN 0.790 nan 8.290 nan 0.000 0.504 73 R N -0.862 119.742 120.500 0.174 0.000 2.146 73 R HA 0.303 4.643 4.340 0.001 0.000 0.206 73 R C 1.133 177.604 176.300 0.286 0.000 1.049 73 R CA 1.664 57.860 56.100 0.159 0.000 1.029 73 R CB 0.099 30.457 30.300 0.097 0.000 0.949 73 R HN 0.838 nan 8.270 nan 0.000 0.471 74 T N -1.379 113.371 114.554 0.327 0.000 2.887 74 T HA 0.567 4.917 4.350 0.001 0.000 0.288 74 T C -0.752 174.004 174.700 0.094 0.000 1.021 74 T CA -0.816 61.409 62.100 0.208 0.000 1.000 74 T CB 2.048 70.978 68.868 0.102 0.000 1.034 74 T HN 0.104 nan 8.240 nan 0.000 0.467 75 L N 2.518 123.692 121.223 -0.082 0.000 2.434 75 L HA 0.782 5.122 4.340 0.001 0.000 0.260 75 L C -1.797 174.975 176.870 -0.163 0.000 0.983 75 L CA -1.270 53.384 54.840 -0.310 0.000 0.820 75 L CB 1.819 43.441 42.059 -0.729 0.000 1.361 75 L HN 0.802 nan 8.230 nan 0.000 0.410 76 I N 2.727 123.208 120.570 -0.147 0.000 2.436 76 I HA 0.322 4.493 4.170 0.001 0.000 0.289 76 I C -1.258 174.793 176.117 -0.109 0.000 1.010 76 I CA -0.548 60.692 61.300 -0.100 0.000 1.098 76 I CB 1.945 39.907 38.000 -0.064 0.000 1.266 76 I HN 0.520 nan 8.210 nan 0.000 0.434 77 D N 7.121 127.458 120.400 -0.105 0.000 2.274 77 D HA 0.339 4.979 4.640 0.001 0.000 0.239 77 D C -0.636 175.607 176.300 -0.095 0.000 1.104 77 D CA -0.267 53.666 54.000 -0.113 0.000 0.840 77 D CB 0.984 41.703 40.800 -0.135 0.000 1.100 77 D HN 0.136 nan 8.370 nan 0.000 0.477 78 I N 3.424 123.939 120.570 -0.092 0.000 2.304 78 I HA 0.322 4.492 4.170 0.001 0.000 0.291 78 I C 1.316 177.381 176.117 -0.086 0.000 1.018 78 I CA -0.449 60.801 61.300 -0.083 0.000 1.260 78 I CB 0.431 38.383 38.000 -0.081 0.000 1.390 78 I HN 0.764 nan 8.210 nan 0.000 0.475 79 G N 4.688 113.435 108.800 -0.088 0.000 2.351 79 G HA2 -0.254 3.706 3.960 0.001 0.000 0.297 79 G HA3 -0.254 3.706 3.960 0.001 0.000 0.297 79 G C 0.861 175.713 174.900 -0.080 0.000 1.054 79 G CA 0.448 45.490 45.100 -0.096 0.000 1.123 79 G HN 0.636 nan 8.290 nan 0.000 0.512 80 S N -0.269 115.378 115.700 -0.087 0.000 2.419 80 S HA 0.230 4.700 4.470 0.001 0.000 0.233 80 S C 2.515 177.078 174.600 -0.063 0.000 1.016 80 S CA 1.326 59.468 58.200 -0.097 0.000 0.974 80 S CB -0.370 62.763 63.200 -0.111 0.000 0.786 80 S HN 2.400 nan 8.310 nan 0.000 0.492 81 G N 2.080 110.837 108.800 -0.071 0.000 2.594 81 G HA2 -0.273 3.687 3.960 0.001 0.000 0.297 81 G HA3 -0.273 3.687 3.960 0.001 0.000 0.297 81 G C -2.455 172.457 174.900 0.020 0.000 1.273 81 G CA 0.245 45.310 45.100 -0.057 0.000 0.974 81 G HN 0.397 nan 8.290 nan 0.000 0.552 82 P HA 0.252 nan 4.420 nan 0.000 0.263 82 P C 0.347 177.721 177.300 0.123 0.000 1.448 82 P CA 1.106 64.293 63.100 0.145 0.000 0.983 82 P CB 0.278 32.109 31.700 0.218 0.000 1.481 83 T N -3.068 111.475 114.554 -0.018 0.000 2.912 83 T HA 0.474 4.824 4.350 0.001 0.000 0.288 83 T C 0.693 174.969 174.700 -0.707 0.000 1.030 83 T CA -0.604 61.308 62.100 -0.313 0.000 1.020 83 T CB 2.001 70.720 68.868 -0.248 0.000 1.056 83 T HN -0.151 nan 8.240 nan 0.000 0.480 84 V N -0.448 118.628 119.914 -1.397 0.000 3.451 84 V HA 0.221 4.342 4.120 0.001 0.000 0.288 84 V C 1.720 177.204 176.094 -1.017 0.000 1.502 84 V CA 0.316 61.939 62.300 -1.129 0.000 1.026 84 V CB -1.652 29.405 31.823 -1.278 0.000 0.840 84 V HN 0.944 nan 8.190 nan 0.000 0.437 85 Y N 2.699 122.300 120.300 -1.165 0.000 2.256 85 Y HA -0.153 4.398 4.550 0.001 0.000 0.288 85 Y C 2.317 178.051 175.900 -0.275 0.000 1.155 85 Y CA 1.810 59.547 58.100 -0.606 0.000 1.203 85 Y CB -0.772 37.395 38.460 -0.488 0.000 0.980 85 Y HN 0.453 nan 8.280 nan 0.000 0.530 86 Q N 1.185 120.221 119.800 -1.273 0.000 2.515 86 Q HA -0.027 4.313 4.340 0.001 0.000 0.212 86 Q C 1.071 176.858 176.000 -0.354 0.000 0.970 86 Q CA 1.189 56.518 55.803 -0.790 0.000 0.941 86 Q CB -0.301 27.941 28.738 -0.827 0.000 0.998 86 Q HN 0.733 nan 8.270 nan 0.000 0.518 87 L N -0.117 120.901 121.223 -0.341 0.000 2.858 87 L HA 0.209 4.549 4.340 0.001 0.000 0.251 87 L C 1.801 178.568 176.870 -0.171 0.000 1.149 87 L CA -0.165 54.538 54.840 -0.228 0.000 0.955 87 L CB 0.172 42.100 42.059 -0.219 0.000 1.289 87 L HN 0.048 nan 8.230 nan 0.000 0.542 88 L N -0.519 120.625 121.223 -0.133 0.000 2.046 88 L HA -0.172 4.168 4.340 0.001 0.000 0.208 88 L C 2.416 179.254 176.870 -0.052 0.000 1.077 88 L CA 1.381 56.196 54.840 -0.043 0.000 0.747 88 L CB -0.278 41.805 42.059 0.041 0.000 0.896 88 L HN 0.205 nan 8.230 nan 0.000 0.432 89 S N -0.772 114.875 115.700 -0.089 0.000 2.446 89 S HA 0.058 4.528 4.470 0.001 0.000 0.225 89 S C 2.071 176.398 174.600 -0.455 0.000 1.016 89 S CA 0.723 58.842 58.200 -0.135 0.000 0.943 89 S CB 0.101 63.298 63.200 -0.004 0.000 0.786 89 S HN 0.441 nan 8.310 nan 0.000 0.508 90 A N 1.136 123.549 122.820 -0.677 0.000 1.929 90 A HA -0.128 4.193 4.320 0.001 0.000 0.216 90 A C 2.423 179.864 177.584 -0.239 0.000 1.176 90 A CA 1.442 52.895 52.037 -0.974 0.000 0.628 90 A CB -1.325 17.331 19.000 -0.573 0.000 0.816 90 A HN 0.792 nan 8.150 nan 0.000 0.444 91 C N -0.046 119.172 119.300 -0.136 0.000 2.422 91 C HA -0.013 4.447 4.460 0.001 0.000 0.286 91 C C 2.562 177.535 174.990 -0.029 0.000 1.412 91 C CA 0.930 59.932 59.018 -0.026 0.000 1.786 91 C CB -1.815 25.913 27.740 -0.018 0.000 1.835 91 C HN 0.674 nan 8.230 nan 0.000 0.533 92 S N -1.020 114.618 115.700 -0.104 0.000 2.575 92 S HA 0.107 4.578 4.470 0.001 0.000 0.215 92 S C 0.808 175.148 174.600 -0.434 0.000 0.966 92 S CA 0.418 58.474 58.200 -0.239 0.000 0.911 92 S CB -0.869 62.157 63.200 -0.289 0.000 0.780 92 S HN 0.843 nan 8.310 nan 0.000 0.514 93 H N -0.539 118.445 119.070 -0.144 0.000 2.986 93 H HA 0.479 5.035 4.556 0.001 0.000 0.267 93 H C -0.993 173.941 175.328 -0.657 0.000 1.072 93 H CA -0.209 55.640 56.048 -0.332 0.000 1.202 93 H CB 0.440 30.022 29.762 -0.301 0.000 1.535 93 H HN 0.375 nan 8.280 nan 0.000 0.522 94 F N 0.775 120.746 119.950 0.035 0.000 2.585 94 F HA 0.184 4.712 4.527 0.001 0.000 0.319 94 F C 0.886 176.686 175.800 -0.001 0.000 1.165 94 F CA -0.951 57.067 58.000 0.030 0.000 0.949 94 F CB 1.754 40.777 39.000 0.038 0.000 1.218 94 F HN 0.117 nan 8.300 nan 0.000 0.453 95 E N 0.177 120.455 120.200 0.130 0.000 2.216 95 E HA -0.072 4.278 4.350 0.001 0.000 0.192 95 E C -0.231 176.417 176.600 0.080 0.000 0.988 95 E CA 0.637 57.079 56.400 0.070 0.000 0.834 95 E CB 0.527 30.246 29.700 0.032 0.000 0.772 95 E HN 0.407 nan 8.360 nan 0.000 0.479 96 D N 1.023 121.491 120.400 0.114 0.000 2.471 96 D HA 0.311 4.952 4.640 0.001 0.000 0.245 96 D C -0.999 175.344 176.300 0.071 0.000 1.116 96 D CA -0.529 53.518 54.000 0.078 0.000 0.853 96 D CB 0.980 41.820 40.800 0.066 0.000 1.123 96 D HN 0.092 nan 8.370 nan 0.000 0.540 97 I N 2.134 122.727 120.570 0.038 0.000 2.509 97 I HA 0.257 4.427 4.170 0.001 0.000 0.293 97 I C 0.029 176.139 176.117 -0.012 0.000 1.020 97 I CA -0.640 60.660 61.300 0.000 0.000 1.088 97 I CB 2.379 40.375 38.000 -0.007 0.000 1.267 97 I HN 0.114 nan 8.210 nan 0.000 0.430 98 T N 6.816 121.350 114.554 -0.033 0.000 2.792 98 T HA 0.575 4.926 4.350 0.001 0.000 0.280 98 T C -0.202 174.470 174.700 -0.048 0.000 0.990 98 T CA -0.538 61.544 62.100 -0.031 0.000 0.960 98 T CB 1.166 70.017 68.868 -0.028 0.000 0.939 98 T HN 0.375 nan 8.240 nan 0.000 0.439 99 M N 2.733 122.309 119.600 -0.040 0.000 2.478 99 M HA 0.621 5.102 4.480 0.001 0.000 0.327 99 M C 0.226 176.498 176.300 -0.046 0.000 1.187 99 M CA -0.750 54.518 55.300 -0.054 0.000 1.022 99 M CB 2.049 34.619 32.600 -0.051 0.000 1.629 99 M HN 0.742 nan 8.290 nan 0.000 0.461 100 T N -1.638 112.882 114.554 -0.057 0.000 2.894 100 T HA 0.747 5.097 4.350 0.001 0.000 0.309 100 T C -1.620 173.045 174.700 -0.059 0.000 1.208 100 T CA -0.828 61.241 62.100 -0.051 0.000 1.016 100 T CB 2.514 71.351 68.868 -0.051 0.000 1.192 100 T HN 0.727 nan 8.240 nan 0.000 0.491 101 D N -0.513 119.855 120.400 -0.053 0.000 2.663 101 D HA 0.394 5.034 4.640 0.001 0.000 0.233 101 D C -0.136 176.144 176.300 -0.033 0.000 1.240 101 D CA -0.681 53.283 54.000 -0.059 0.000 0.774 101 D CB 1.434 42.185 40.800 -0.081 0.000 1.443 101 D HN 0.403 nan 8.370 nan 0.000 0.441 102 F N 1.617 121.447 119.950 -0.199 0.000 2.186 102 F HA 0.278 4.805 4.527 0.001 0.000 0.299 102 F C 0.106 175.822 175.800 -0.139 0.000 1.090 102 F CA 0.987 58.876 58.000 -0.185 0.000 1.307 102 F CB 0.175 39.013 39.000 -0.269 0.000 1.019 102 F HN 0.267 nan 8.300 nan 0.000 0.489 103 L N 0.861 122.009 121.223 -0.124 0.000 2.289 103 L HA 0.190 4.531 4.340 0.001 0.000 0.285 103 L C 1.404 178.213 176.870 -0.102 0.000 1.049 103 L CA -0.406 54.349 54.840 -0.140 0.000 0.804 103 L CB 1.509 43.534 42.059 -0.057 0.000 1.195 103 L HN -0.029 nan 8.230 nan 0.000 0.428 104 E N 2.722 122.862 120.200 -0.099 0.000 2.085 104 E HA -0.190 4.161 4.350 0.001 0.000 0.194 104 E C 1.616 178.219 176.600 0.003 0.000 0.994 104 E CA 2.008 58.378 56.400 -0.051 0.000 0.801 104 E CB -0.029 29.642 29.700 -0.048 0.000 0.743 104 E HN 0.541 nan 8.360 nan 0.000 0.453 105 V N -0.693 119.242 119.914 0.035 0.000 2.490 105 V HA -0.248 3.873 4.120 0.001 0.000 0.250 105 V C 1.836 177.989 176.094 0.099 0.000 1.061 105 V CA 2.277 64.626 62.300 0.082 0.000 1.064 105 V CB -1.023 30.876 31.823 0.127 0.000 0.670 105 V HN 0.225 nan 8.190 nan 0.000 0.461 106 N N 0.378 119.123 118.700 0.075 0.000 2.171 106 N HA -0.053 4.688 4.740 0.001 0.000 0.184 106 N C 2.081 177.625 175.510 0.057 0.000 1.021 106 N CA 1.146 54.241 53.050 0.074 0.000 0.854 106 N CB -0.182 38.306 38.487 0.001 0.000 0.994 106 N HN 0.470 nan 8.380 nan 0.000 0.426 107 R N 0.936 121.451 120.500 0.025 0.000 2.120 107 R HA -0.114 4.227 4.340 0.001 0.000 0.234 107 R C 1.998 178.330 176.300 0.055 0.000 1.123 107 R CA 1.089 57.204 56.100 0.025 0.000 0.975 107 R CB -0.170 30.128 30.300 -0.003 0.000 0.866 107 R HN 0.425 nan 8.270 nan 0.000 0.446 108 Q N 0.188 120.025 119.800 0.062 0.000 2.049 108 Q HA -0.182 4.158 4.340 0.001 0.000 0.198 108 Q C 1.958 178.026 176.000 0.114 0.000 0.971 108 Q CA 1.256 57.105 55.803 0.078 0.000 0.833 108 Q CB 0.027 28.808 28.738 0.071 0.000 0.896 108 Q HN 0.173 nan 8.270 nan 0.000 0.434 109 E N 0.931 121.209 120.200 0.131 0.000 2.085 109 E HA -0.172 4.178 4.350 0.001 0.000 0.194 109 E C 1.764 178.495 176.600 0.218 0.000 0.994 109 E CA 1.029 57.535 56.400 0.176 0.000 0.801 109 E CB -0.192 29.615 29.700 0.178 0.000 0.743 109 E HN 0.270 nan 8.360 nan 0.000 0.453 110 L N -0.618 120.711 121.223 0.176 0.000 2.017 110 L HA -0.118 4.223 4.340 0.001 0.000 0.208 110 L C 2.512 179.522 176.870 0.233 0.000 1.073 110 L CA 1.366 56.322 54.840 0.194 0.000 0.745 110 L CB -0.955 41.167 42.059 0.105 0.000 0.894 110 L HN 0.349 nan 8.230 nan 0.000 0.432 111 G N -0.423 108.472 108.800 0.159 0.000 2.440 111 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 111 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 111 G C 1.732 176.722 174.900 0.150 0.000 1.154 111 G CA 0.559 45.738 45.100 0.131 0.000 0.767 111 G HN 0.273 nan 8.290 nan 0.000 0.552 112 R N -1.286 119.321 120.500 0.178 0.000 2.091 112 R HA -0.140 4.201 4.340 0.001 0.000 0.238 112 R C 2.268 178.709 176.300 0.234 0.000 1.136 112 R CA 1.559 57.768 56.100 0.182 0.000 0.959 112 R CB -0.349 30.068 30.300 0.195 0.000 0.856 112 R HN 0.589 nan 8.270 nan 0.000 0.437 113 W N 0.884 122.274 121.300 0.149 0.000 2.443 113 W HA -0.003 4.657 4.660 0.001 0.000 0.296 113 W C 1.583 178.178 176.519 0.128 0.000 1.202 113 W CA 0.780 58.234 57.345 0.182 0.000 1.312 113 W CB -0.160 29.472 29.460 0.286 0.000 1.120 113 W HN -0.072 nan 8.180 nan 0.000 0.536 114 L N 0.540 121.919 121.223 0.260 0.000 2.079 114 L HA -0.242 4.099 4.340 0.001 0.000 0.210 114 L C 2.132 178.943 176.870 -0.099 0.000 1.081 114 L CA 1.128 55.998 54.840 0.049 0.000 0.752 114 L CB -0.785 41.364 42.059 0.150 0.000 0.896 114 L HN 0.016 nan 8.230 nan 0.000 0.433 115 Q N -0.001 119.778 119.800 -0.035 0.000 2.320 115 Q HA 0.032 4.372 4.340 0.001 0.000 0.201 115 Q C -0.027 175.928 176.000 -0.074 0.000 0.910 115 Q CA 0.040 55.815 55.803 -0.046 0.000 0.946 115 Q CB 0.243 28.982 28.738 0.001 0.000 1.062 115 Q HN 0.468 nan 8.270 nan 0.000 0.503 116 E N 0.768 120.887 120.200 -0.135 0.000 2.440 116 E HA -0.226 4.124 4.350 0.001 0.000 0.246 116 E C -0.638 175.943 176.600 -0.032 0.000 1.165 116 E CA 0.486 56.809 56.400 -0.128 0.000 0.726 116 E CB -1.284 28.327 29.700 -0.148 0.000 1.271 116 E HN 0.505 nan 8.360 nan 0.000 0.397 117 E N 0.377 120.585 120.200 0.013 0.000 2.376 117 E HA 0.235 4.586 4.350 0.001 0.000 0.254 117 E C -2.217 174.416 176.600 0.055 0.000 1.213 117 E CA -1.781 54.640 56.400 0.036 0.000 0.945 117 E CB 0.422 30.153 29.700 0.052 0.000 1.057 117 E HN -0.037 nan 8.360 nan 0.000 0.479 118 P HA 0.099 nan 4.420 nan 0.000 0.271 118 P C 0.146 177.491 177.300 0.075 0.000 1.216 118 P CA 0.379 63.512 63.100 0.055 0.000 0.771 118 P CB 0.651 32.376 31.700 0.042 0.000 0.864 119 G N 1.451 110.297 108.800 0.077 0.000 2.162 119 G HA2 -0.164 3.796 3.960 0.001 0.000 0.260 119 G HA3 -0.164 3.796 3.960 0.001 0.000 0.260 119 G C 0.488 175.470 174.900 0.138 0.000 0.976 119 G CA -0.020 45.135 45.100 0.091 0.000 0.655 119 G HN 0.855 nan 8.290 nan 0.000 0.533 120 A N -0.370 122.551 122.820 0.167 0.000 2.507 120 A HA 0.533 4.853 4.320 0.001 0.000 0.235 120 A C 0.330 178.083 177.584 0.282 0.000 1.070 120 A CA 0.172 52.373 52.037 0.275 0.000 0.768 120 A CB 0.219 19.412 19.000 0.322 0.000 1.011 120 A HN 1.322 nan 8.150 nan 0.000 0.502 121 F N 1.630 121.683 119.950 0.172 0.000 2.518 121 F HA 0.214 4.741 4.527 0.000 0.000 0.359 121 F C 0.762 176.548 175.800 -0.024 0.000 1.118 121 F CA -0.000 57.972 58.000 -0.047 0.000 1.287 121 F CB 0.494 39.341 39.000 -0.256 0.000 1.132 121 F HN 0.631 nan 8.300 nan 0.000 0.587 122 N N 5.234 123.430 118.700 -0.841 0.000 2.469 122 N HA 0.042 4.783 4.740 0.001 0.000 0.239 122 N C -0.518 174.677 175.510 -0.525 0.000 1.053 122 N CA -0.232 52.550 53.050 -0.447 0.000 0.937 122 N CB -0.034 38.217 38.487 -0.394 0.000 1.163 122 N HN 0.681 nan 8.380 nan 0.000 0.509 123 W N 1.751 123.099 121.300 0.080 0.000 3.316 123 W HA 0.092 4.752 4.660 0.000 0.000 0.327 123 W C 2.077 178.709 176.519 0.188 0.000 1.232 123 W CA -0.203 57.206 57.345 0.107 0.000 1.805 123 W CB 0.186 29.559 29.460 -0.145 0.000 1.090 123 W HN 0.631 nan 8.180 nan 0.000 0.654 124 S N 0.082 115.927 115.700 0.243 0.000 2.400 124 S HA -0.251 4.219 4.470 0.001 0.000 0.232 124 S C 1.850 176.372 174.600 -0.129 0.000 1.025 124 S CA 1.091 59.270 58.200 -0.035 0.000 0.993 124 S CB -0.317 62.603 63.200 -0.467 0.000 0.808 124 S HN 0.080 nan 8.310 nan 0.000 0.478 125 M N 0.323 119.912 119.600 -0.018 0.000 2.159 125 M HA 0.018 4.498 4.480 0.001 0.000 0.263 125 M C 1.962 178.313 176.300 0.085 0.000 1.063 125 M CA 1.350 56.636 55.300 -0.023 0.000 1.110 125 M CB -1.606 30.943 32.600 -0.085 0.000 1.374 125 M HN 0.377 nan 8.290 nan 0.000 0.411 126 Y N 0.562 120.971 120.300 0.182 0.000 2.220 126 Y HA -0.089 4.461 4.550 0.001 0.000 0.291 126 Y C 2.785 178.822 175.900 0.228 0.000 1.129 126 Y CA 1.476 59.720 58.100 0.241 0.000 1.161 126 Y CB -0.884 37.798 38.460 0.370 0.000 0.997 126 Y HN 0.238 nan 8.280 nan 0.000 0.522 127 S N -0.093 115.841 115.700 0.390 0.000 2.368 127 S HA -0.265 4.205 4.470 0.001 0.000 0.225 127 S C 1.892 176.660 174.600 0.280 0.000 1.030 127 S CA 1.544 59.950 58.200 0.343 0.000 0.999 127 S CB -0.442 63.039 63.200 0.468 0.000 0.844 127 S HN 0.516 nan 8.310 nan 0.000 0.459 128 Q N 0.179 120.073 119.800 0.157 0.000 2.050 128 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 128 Q C 2.083 178.107 176.000 0.039 0.000 0.980 128 Q CA 1.366 57.204 55.803 0.058 0.000 0.840 128 Q CB -0.227 28.405 28.738 -0.178 0.000 0.898 128 Q HN 0.645 nan 8.270 nan 0.000 0.424 129 H N -0.668 118.415 119.070 0.022 0.000 2.428 129 H HA 0.009 4.566 4.556 0.001 0.000 0.296 129 H C 2.021 177.379 175.328 0.050 0.000 1.062 129 H CA 1.031 57.085 56.048 0.010 0.000 1.350 129 H CB 0.183 29.915 29.762 -0.051 0.000 1.403 129 H HN 0.315 nan 8.280 nan 0.000 0.533 130 A N 0.524 123.461 122.820 0.194 0.000 1.877 130 A HA -0.172 4.149 4.320 0.001 0.000 0.216 130 A C 2.761 180.406 177.584 0.103 0.000 1.186 130 A CA 1.475 53.599 52.037 0.145 0.000 0.620 130 A CB -1.067 18.027 19.000 0.157 0.000 0.822 130 A HN 0.472 nan 8.150 nan 0.000 0.443 131 C N -1.451 117.917 119.300 0.113 0.000 2.429 131 C HA -0.056 4.405 4.460 0.001 0.000 0.277 131 C C 2.518 177.536 174.990 0.046 0.000 1.262 131 C CA 1.038 60.109 59.018 0.090 0.000 1.733 131 C CB -1.452 26.368 27.740 0.133 0.000 2.010 131 C HN 0.612 nan 8.230 nan 0.000 0.483 132 L N 0.723 121.953 121.223 0.011 0.000 1.989 132 L HA -0.106 4.234 4.340 0.001 0.000 0.211 132 L C 2.255 179.124 176.870 -0.003 0.000 1.071 132 L CA 1.869 56.689 54.840 -0.033 0.000 0.749 132 L CB -0.649 41.322 42.059 -0.146 0.000 0.890 132 L HN 0.319 nan 8.230 nan 0.000 0.431 133 I N -1.083 119.500 120.570 0.021 0.000 2.252 133 I HA -0.275 3.895 4.170 0.001 0.000 0.245 133 I C 2.283 178.415 176.117 0.024 0.000 1.102 133 I CA 1.168 62.484 61.300 0.027 0.000 1.385 133 I CB -0.325 37.699 38.000 0.041 0.000 1.064 133 I HN 0.323 nan 8.210 nan 0.000 0.414 134 E N 0.688 120.909 120.200 0.035 0.000 2.204 134 E HA -0.115 4.236 4.350 0.001 0.000 0.195 134 E C 1.401 178.018 176.600 0.027 0.000 0.990 134 E CA 0.745 57.167 56.400 0.037 0.000 0.821 134 E CB -0.146 29.582 29.700 0.047 0.000 0.750 134 E HN 0.613 nan 8.360 nan 0.000 0.477 135 G N 1.407 110.221 108.800 0.022 0.000 2.221 135 G HA2 -0.330 3.630 3.960 0.001 0.000 0.265 135 G HA3 -0.330 3.630 3.960 0.001 0.000 0.265 135 G C 0.492 175.400 174.900 0.015 0.000 1.041 135 G CA 0.785 45.895 45.100 0.016 0.000 0.807 135 G HN 0.252 nan 8.290 nan 0.000 0.502 136 K N -0.501 119.908 120.400 0.016 0.000 2.358 136 K HA 0.435 4.756 4.320 0.001 0.000 0.200 136 K C 1.823 178.428 176.600 0.008 0.000 1.030 136 K CA 0.281 56.574 56.287 0.010 0.000 1.097 136 K CB 0.626 33.130 32.500 0.006 0.000 0.862 136 K HN 1.255 nan 8.250 nan 0.000 0.534 137 G N 2.409 111.217 108.800 0.013 0.000 2.153 137 G HA2 -0.328 3.633 3.960 0.001 0.000 0.252 137 G HA3 -0.328 3.633 3.960 0.001 0.000 0.252 137 G C -0.236 174.673 174.900 0.015 0.000 0.994 137 G CA 0.257 45.365 45.100 0.013 0.000 0.698 137 G HN 0.444 nan 8.290 nan 0.000 0.521 138 E N 0.312 120.525 120.200 0.022 0.000 2.338 138 E HA 0.410 4.760 4.350 0.001 0.000 0.272 138 E C 1.379 178.005 176.600 0.043 0.000 1.029 138 E CA -0.283 56.130 56.400 0.021 0.000 0.872 138 E CB 0.370 30.084 29.700 0.023 0.000 1.015 138 E HN 0.685 nan 8.360 nan 0.000 0.417 139 C N 5.644 124.951 119.300 0.012 0.000 2.539 139 C HA 0.290 4.750 4.460 0.001 0.000 0.392 139 C C 1.825 176.825 174.990 0.017 0.000 1.269 139 C CA -0.778 58.241 59.018 0.000 0.000 2.250 139 C CB -0.373 27.302 27.740 -0.108 0.000 2.584 139 C HN 1.058 nan 8.230 nan 0.000 0.589 140 W N 1.832 123.158 121.300 0.043 0.000 2.392 140 W HA -0.062 4.599 4.660 0.001 0.000 0.279 140 W C 1.383 177.953 176.519 0.085 0.000 1.225 140 W CA 1.219 58.609 57.345 0.075 0.000 1.233 140 W CB -1.146 28.371 29.460 0.095 0.000 1.122 140 W HN 0.782 nan 8.180 nan 0.000 0.561 141 Q N 1.194 120.607 119.800 -0.646 0.000 2.119 141 Q HA -0.150 4.191 4.340 0.001 0.000 0.201 141 Q C 1.710 177.589 176.000 -0.202 0.000 0.972 141 Q CA 2.201 57.670 55.803 -0.557 0.000 0.847 141 Q CB -0.514 27.782 28.738 -0.736 0.000 0.903 141 Q HN 0.121 nan 8.270 nan 0.000 0.433 142 D N 0.066 120.377 120.400 -0.149 0.000 2.144 142 D HA -0.142 4.499 4.640 0.001 0.000 0.200 142 D C 1.666 177.962 176.300 -0.007 0.000 0.978 142 D CA 1.070 55.027 54.000 -0.072 0.000 0.833 142 D CB -0.065 40.698 40.800 -0.062 0.000 0.961 142 D HN 0.081 nan 8.370 nan 0.000 0.470 143 K N 1.377 121.806 120.400 0.048 0.000 2.002 143 K HA -0.135 4.186 4.320 0.001 0.000 0.209 143 K C 1.764 178.450 176.600 0.143 0.000 1.048 143 K CA 1.401 57.749 56.287 0.101 0.000 0.930 143 K CB -0.157 32.440 32.500 0.162 0.000 0.714 143 K HN 0.076 nan 8.250 nan 0.000 0.438 144 E N 0.006 120.333 120.200 0.212 0.000 2.118 144 E HA -0.206 4.145 4.350 0.001 0.000 0.195 144 E C 2.302 178.967 176.600 0.109 0.000 0.992 144 E CA 0.982 57.551 56.400 0.282 0.000 0.804 144 E CB -0.131 29.784 29.700 0.359 0.000 0.741 144 E HN 0.284 nan 8.360 nan 0.000 0.458 145 R N 0.917 121.431 120.500 0.024 0.000 2.083 145 R HA -0.202 4.138 4.340 0.001 0.000 0.237 145 R C 2.481 178.777 176.300 -0.006 0.000 1.137 145 R CA 1.782 57.864 56.100 -0.029 0.000 0.951 145 R CB -0.126 30.141 30.300 -0.054 0.000 0.851 145 R HN 0.174 nan 8.270 nan 0.000 0.434 146 Q N 0.225 120.032 119.800 0.012 0.000 2.084 146 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 146 Q C 2.093 178.113 176.000 0.033 0.000 0.978 146 Q CA 1.374 57.183 55.803 0.010 0.000 0.844 146 Q CB -0.046 28.691 28.738 -0.002 0.000 0.898 146 Q HN 0.246 nan 8.270 nan 0.000 0.426 147 L N 0.902 122.172 121.223 0.078 0.000 2.017 147 L HA -0.160 4.181 4.340 0.001 0.000 0.208 147 L C 2.203 179.142 176.870 0.116 0.000 1.073 147 L CA 1.801 56.708 54.840 0.112 0.000 0.745 147 L CB -0.395 41.785 42.059 0.201 0.000 0.894 147 L HN 0.109 nan 8.230 nan 0.000 0.432 148 R N -0.634 119.924 120.500 0.097 0.000 2.127 148 R HA -0.115 4.226 4.340 0.001 0.000 0.238 148 R C 2.142 178.450 176.300 0.012 0.000 1.134 148 R CA 1.227 57.344 56.100 0.028 0.000 0.975 148 R CB -0.565 29.665 30.300 -0.117 0.000 0.865 148 R HN 0.542 nan 8.270 nan 0.000 0.447 149 A N 0.790 123.614 122.820 0.006 0.000 1.970 149 A HA -0.062 4.258 4.320 0.001 0.000 0.216 149 A C 1.913 179.504 177.584 0.011 0.000 1.170 149 A CA 0.789 52.825 52.037 -0.001 0.000 0.645 149 A CB -0.050 18.944 19.000 -0.010 0.000 0.816 149 A HN 0.181 nan 8.150 nan 0.000 0.447 150 R N -0.805 119.709 120.500 0.023 0.000 2.223 150 R HA 0.142 4.482 4.340 0.001 0.000 0.198 150 R C -0.259 176.060 176.300 0.032 0.000 0.984 150 R CA 0.082 56.200 56.100 0.029 0.000 1.018 150 R CB 0.098 30.420 30.300 0.036 0.000 0.945 150 R HN 0.259 nan 8.270 nan 0.000 0.479 151 V N 3.394 123.330 119.914 0.036 0.000 2.403 151 V HA -0.008 4.112 4.120 0.001 0.000 0.265 151 V C 0.920 177.030 176.094 0.026 0.000 1.034 151 V CA 0.519 62.838 62.300 0.032 0.000 1.036 151 V CB 0.910 32.765 31.823 0.052 0.000 1.032 151 V HN 0.149 nan 8.190 nan 0.000 0.478 152 K N 4.925 125.336 120.400 0.018 0.000 2.262 152 K HA 0.144 4.465 4.320 0.001 0.000 0.200 152 K C 0.750 177.357 176.600 0.012 0.000 1.049 152 K CA 0.576 56.872 56.287 0.015 0.000 0.979 152 K CB 0.248 32.756 32.500 0.014 0.000 0.773 152 K HN 0.798 nan 8.250 nan 0.000 0.474 153 R N -1.253 119.253 120.500 0.010 0.000 2.690 153 R HA 0.458 4.798 4.340 0.001 0.000 0.269 153 R C -1.478 174.824 176.300 0.003 0.000 1.037 153 R CA -0.749 55.355 56.100 0.006 0.000 0.877 153 R CB 1.176 31.477 30.300 0.001 0.000 1.255 153 R HN -0.240 nan 8.270 nan 0.000 0.467 154 V N 3.157 123.073 119.914 0.003 0.000 2.409 154 V HA 0.446 4.567 4.120 0.001 0.000 0.290 154 V C -0.344 175.743 176.094 -0.012 0.000 1.017 154 V CA -0.647 61.651 62.300 -0.003 0.000 0.841 154 V CB 1.365 33.194 31.823 0.010 0.000 1.003 154 V HN 0.532 nan 8.190 nan 0.000 0.426 155 L N 6.068 127.278 121.223 -0.022 0.000 2.333 155 L HA 0.643 4.983 4.340 0.001 0.000 0.269 155 L C -2.528 174.319 176.870 -0.037 0.000 1.010 155 L CA -2.169 52.654 54.840 -0.027 0.000 0.818 155 L CB 2.442 44.486 42.059 -0.024 0.000 1.306 155 L HN 0.356 nan 8.230 nan 0.000 0.430 156 P HA 0.309 nan 4.420 nan 0.000 0.269 156 P C -0.984 176.295 177.300 -0.035 0.000 1.215 156 P CA 0.025 63.089 63.100 -0.061 0.000 0.780 156 P CB 1.003 32.655 31.700 -0.080 0.000 0.898 157 I N 0.930 121.495 120.570 -0.009 0.000 2.842 157 I HA 0.407 4.577 4.170 0.001 0.000 0.297 157 I C -1.934 174.245 176.117 0.103 0.000 1.380 157 I CA -0.616 60.694 61.300 0.016 0.000 1.018 157 I CB 2.539 40.529 38.000 -0.017 0.000 1.311 157 I HN 0.180 nan 8.210 nan 0.000 0.439 158 D N 5.217 125.654 120.400 0.063 0.000 2.386 158 D HA 0.216 4.856 4.640 0.001 0.000 0.247 158 D C 0.588 176.840 176.300 -0.080 0.000 1.336 158 D CA -0.387 53.636 54.000 0.038 0.000 0.976 158 D CB 1.869 42.771 40.800 0.169 0.000 1.257 158 D HN 0.349 nan 8.370 nan 0.000 0.570 159 V N 2.354 122.149 119.914 -0.199 0.000 3.026 159 V HA -0.098 4.022 4.120 0.001 0.000 0.265 159 V C 1.450 177.563 176.094 0.032 0.000 1.121 159 V CA 1.151 63.378 62.300 -0.121 0.000 1.142 159 V CB -0.796 30.917 31.823 -0.184 0.000 0.730 159 V HN 0.509 nan 8.190 nan 0.000 0.503 160 H N 0.040 119.138 119.070 0.047 0.000 2.524 160 H HA 0.193 4.749 4.556 0.001 0.000 0.282 160 H C 0.876 176.171 175.328 -0.054 0.000 1.016 160 H CA 0.657 56.758 56.048 0.089 0.000 1.270 160 H CB -0.004 29.760 29.762 0.004 0.000 1.394 160 H HN 0.533 nan 8.280 nan 0.000 0.568 161 Q N 0.848 120.614 119.800 -0.057 0.000 2.261 161 Q HA 0.125 4.465 4.340 0.001 0.000 0.252 161 Q C -1.630 174.045 176.000 -0.542 0.000 0.915 161 Q CA -2.072 53.597 55.803 -0.223 0.000 0.915 161 Q CB 1.026 29.712 28.738 -0.086 0.000 1.204 161 Q HN 0.096 nan 8.270 nan 0.000 0.421 162 P HA -0.169 nan 4.420 nan 0.000 0.217 162 P C -0.278 176.904 177.300 -0.196 0.000 1.148 162 P CA 1.529 64.345 63.100 -0.473 0.000 0.828 162 P CB 0.373 31.945 31.700 -0.213 0.000 0.783 163 Q N -1.194 118.522 119.800 -0.140 0.000 2.560 163 Q HA 0.192 4.533 4.340 0.001 0.000 0.238 163 Q C -1.961 174.004 176.000 -0.059 0.000 1.079 163 Q CA -1.840 53.922 55.803 -0.069 0.000 0.866 163 Q CB 1.001 29.711 28.738 -0.046 0.000 1.153 163 Q HN 0.139 nan 8.270 nan 0.000 0.530 164 P HA -0.199 nan 4.420 nan 0.000 0.216 164 P C 0.762 178.049 177.300 -0.021 0.000 1.150 164 P CA 1.298 64.378 63.100 -0.033 0.000 0.843 164 P CB 0.325 32.014 31.700 -0.019 0.000 0.787 165 L N -3.296 117.915 121.223 -0.021 0.000 2.446 165 L HA 0.257 4.598 4.340 0.001 0.000 0.219 165 L C 1.363 178.222 176.870 -0.018 0.000 1.116 165 L CA 0.441 55.270 54.840 -0.018 0.000 0.844 165 L CB -0.793 41.256 42.059 -0.018 0.000 0.970 165 L HN 0.133 nan 8.230 nan 0.000 0.457 166 G N -0.619 108.170 108.800 -0.020 0.000 2.500 166 G HA2 -0.102 3.859 3.960 0.001 0.000 0.209 166 G HA3 -0.102 3.859 3.960 0.001 0.000 0.209 166 G C 0.267 175.157 174.900 -0.017 0.000 1.283 166 G CA -0.156 44.933 45.100 -0.018 0.000 0.960 166 G HN 0.086 nan 8.290 nan 0.000 0.528 167 A N -0.787 122.025 122.820 -0.014 0.000 1.864 167 A HA 0.565 4.886 4.320 0.001 0.000 0.213 167 A C 2.338 179.916 177.584 -0.010 0.000 1.266 167 A CA 2.084 54.114 52.037 -0.012 0.000 0.612 167 A CB -0.740 18.253 19.000 -0.011 0.000 0.940 167 A HN 2.341 nan 8.150 nan 0.000 0.463 168 G N 1.343 110.138 108.800 -0.009 0.000 3.530 168 G HA2 0.353 4.313 3.960 0.001 0.000 0.269 168 G HA3 0.353 4.313 3.960 0.001 0.000 0.269 168 G C 0.422 175.317 174.900 -0.008 0.000 1.314 168 G CA 0.495 45.591 45.100 -0.008 0.000 1.441 168 G HN 0.713 nan 8.290 nan 0.000 0.595 169 S N 0.425 116.120 115.700 -0.009 0.000 2.575 169 S HA 0.111 4.581 4.470 0.001 0.000 0.295 169 S C -1.093 173.503 174.600 -0.006 0.000 1.267 169 S CA -0.679 57.515 58.200 -0.009 0.000 1.074 169 S CB 1.465 64.660 63.200 -0.009 0.000 0.829 169 S HN 0.121 nan 8.310 nan 0.000 0.497 170 P HA 0.177 nan 4.420 nan 0.000 0.234 170 P C 0.176 177.475 177.300 -0.002 0.000 1.167 170 P CA 0.671 63.769 63.100 -0.004 0.000 0.763 170 P CB -0.087 31.611 31.700 -0.005 0.000 0.835 171 A N 1.034 123.852 122.820 -0.004 0.000 2.328 171 A HA 0.473 4.794 4.320 0.001 0.000 0.284 171 A C -2.354 175.231 177.584 0.002 0.000 1.160 171 A CA -1.595 50.441 52.037 -0.002 0.000 0.818 171 A CB -0.394 18.601 19.000 -0.008 0.000 1.087 171 A HN -0.024 nan 8.150 nan 0.000 0.504 172 P HA 0.289 nan 4.420 nan 0.000 0.266 172 P C -0.960 176.348 177.300 0.013 0.000 1.215 172 P CA 0.545 63.653 63.100 0.014 0.000 0.763 172 P CB 0.270 31.985 31.700 0.024 0.000 0.806 173 L N 5.348 126.578 121.223 0.011 0.000 2.370 173 L HA 0.588 4.928 4.340 0.001 0.000 0.266 173 L C -1.730 175.147 176.870 0.012 0.000 1.002 173 L CA -2.037 52.809 54.840 0.010 0.000 0.818 173 L CB 1.771 43.832 42.059 0.003 0.000 1.325 173 L HN 0.287 nan 8.230 nan 0.000 0.418 174 P HA 0.423 nan 4.420 nan 0.000 0.278 174 P C -0.929 176.385 177.300 0.025 0.000 1.258 174 P CA -0.522 62.586 63.100 0.013 0.000 0.811 174 P CB 1.126 32.832 31.700 0.009 0.000 1.063 175 A N 0.962 123.796 122.820 0.022 0.000 2.322 175 A HA 0.181 4.502 4.320 0.001 0.000 0.269 175 A C 0.952 178.571 177.584 0.059 0.000 1.094 175 A CA -0.404 51.652 52.037 0.031 0.000 0.807 175 A CB -0.031 18.968 19.000 -0.001 0.000 1.047 175 A HN 0.568 nan 8.150 nan 0.000 0.487 176 D N 0.262 120.727 120.400 0.108 0.000 2.269 176 D HA 0.241 4.881 4.640 0.001 0.000 0.208 176 D C 0.590 177.002 176.300 0.187 0.000 0.963 176 D CA 1.845 55.955 54.000 0.184 0.000 0.864 176 D CB 0.177 41.172 40.800 0.325 0.000 0.936 176 D HN 0.727 nan 8.370 nan 0.000 0.505 177 A N -0.138 122.715 122.820 0.054 0.000 2.605 177 A HA 0.617 4.938 4.320 0.001 0.000 0.294 177 A C -1.542 175.988 177.584 -0.090 0.000 1.062 177 A CA -0.648 51.390 52.037 0.001 0.000 0.682 177 A CB 1.011 19.970 19.000 -0.068 0.000 1.278 177 A HN 0.031 nan 8.150 nan 0.000 0.410 178 L N 0.968 122.170 121.223 -0.036 0.000 2.354 178 L HA 0.807 5.147 4.340 0.001 0.000 0.269 178 L C -0.820 176.006 176.870 -0.073 0.000 1.005 178 L CA -1.157 53.647 54.840 -0.061 0.000 0.819 178 L CB 2.067 44.115 42.059 -0.020 0.000 1.311 178 L HN 0.479 nan 8.230 nan 0.000 0.423 179 V N 0.858 120.718 119.914 -0.090 0.000 2.735 179 V HA 0.653 4.773 4.120 0.001 0.000 0.310 179 V C -0.561 175.475 176.094 -0.097 0.000 1.061 179 V CA -0.435 61.815 62.300 -0.084 0.000 0.913 179 V CB 2.080 33.859 31.823 -0.073 0.000 1.005 179 V HN 0.767 nan 8.190 nan 0.000 0.428 180 S N 2.545 118.183 115.700 -0.103 0.000 2.592 180 S HA 0.775 5.246 4.470 0.001 0.000 0.275 180 S C -0.972 173.555 174.600 -0.122 0.000 1.169 180 S CA 0.070 58.208 58.200 -0.102 0.000 0.958 180 S CB 1.358 64.502 63.200 -0.094 0.000 1.095 180 S HN 1.318 nan 8.310 nan 0.000 0.471 181 A N 3.347 126.110 122.820 -0.095 0.000 2.310 181 A HA 0.778 5.098 4.320 0.001 0.000 0.304 181 A C -0.117 177.496 177.584 0.049 0.000 1.231 181 A CA -0.536 51.413 52.037 -0.147 0.000 0.799 181 A CB -0.446 18.564 19.000 0.017 0.000 1.162 181 A HN 1.470 nan 8.150 nan 0.000 0.486 182 F N 0.285 120.249 119.950 0.024 0.000 3.074 182 F HA -0.300 4.227 4.527 0.000 0.000 0.289 182 F C 1.515 177.345 175.800 0.049 0.000 0.863 182 F CA 0.737 58.761 58.000 0.040 0.000 1.121 182 F CB -1.796 37.247 39.000 0.072 0.000 1.169 182 F HN 0.676 nan 8.300 nan 0.000 0.570 183 C N 0.087 119.467 119.300 0.133 0.000 2.810 183 C HA 0.145 4.605 4.460 0.001 0.000 0.283 183 C C 2.593 177.629 174.990 0.077 0.000 1.408 183 C CA 0.968 60.022 59.018 0.061 0.000 1.727 183 C CB -1.048 26.671 27.740 -0.035 0.000 2.089 183 C HN 0.509 nan 8.230 nan 0.000 0.608 184 L N 2.262 123.516 121.223 0.051 0.000 1.990 184 L HA -0.151 4.189 4.340 0.001 0.000 0.213 184 L C 2.882 179.931 176.870 0.299 0.000 1.072 184 L CA 2.463 57.313 54.840 0.017 0.000 0.755 184 L CB -1.265 40.602 42.059 -0.320 0.000 0.889 184 L HN 0.593 nan 8.230 nan 0.000 0.432 185 E N 1.346 121.870 120.200 0.540 0.000 2.204 185 E HA -0.211 4.139 4.350 0.001 0.000 0.195 185 E C 1.914 178.725 176.600 0.351 0.000 0.990 185 E CA 1.525 58.229 56.400 0.507 0.000 0.821 185 E CB -0.186 29.736 29.700 0.371 0.000 0.750 185 E HN 0.457 nan 8.360 nan 0.000 0.477 186 A N 1.396 124.414 122.820 0.329 0.000 2.208 186 A HA 0.111 4.431 4.320 0.001 0.000 0.209 186 A C 2.035 179.868 177.584 0.415 0.000 1.161 186 A CA 0.867 53.141 52.037 0.395 0.000 0.782 186 A CB -0.071 19.170 19.000 0.402 0.000 0.816 186 A HN 0.291 nan 8.150 nan 0.000 0.477 187 V N -4.246 115.831 119.914 0.271 0.000 3.346 187 V HA 0.383 4.504 4.120 0.001 0.000 0.309 187 V C 0.047 176.320 176.094 0.299 0.000 1.457 187 V CA 0.057 62.487 62.300 0.216 0.000 1.069 187 V CB -0.112 31.652 31.823 -0.099 0.000 0.944 187 V HN 0.134 nan 8.190 nan 0.000 0.449 188 S N 3.014 118.886 115.700 0.288 0.000 2.478 188 S HA 0.580 5.050 4.470 0.001 0.000 0.312 188 S C -1.857 172.865 174.600 0.203 0.000 1.094 188 S CA -0.748 57.610 58.200 0.263 0.000 1.081 188 S CB 2.148 65.533 63.200 0.308 0.000 1.007 188 S HN 0.323 nan 8.310 nan 0.000 0.475 189 P HA 0.021 nan 4.420 nan 0.000 0.222 189 P C -0.252 177.105 177.300 0.095 0.000 1.153 189 P CA 1.085 64.248 63.100 0.106 0.000 0.798 189 P CB -0.156 31.582 31.700 0.064 0.000 0.796 190 D N -3.249 117.212 120.400 0.101 0.000 2.665 190 D HA 0.109 4.750 4.640 0.001 0.000 0.287 190 D C 0.976 177.335 176.300 0.098 0.000 1.266 190 D CA -0.896 53.151 54.000 0.077 0.000 0.830 190 D CB 0.091 40.922 40.800 0.053 0.000 1.356 190 D HN -0.265 nan 8.370 nan 0.000 0.437 191 L N -0.012 121.245 121.223 0.056 0.000 1.990 191 L HA -0.209 4.132 4.340 0.001 0.000 0.213 191 L C 2.460 179.408 176.870 0.130 0.000 1.072 191 L CA 2.300 57.177 54.840 0.061 0.000 0.755 191 L CB -0.644 41.418 42.059 0.004 0.000 0.889 191 L HN 0.708 nan 8.230 nan 0.000 0.432 192 A N -1.354 121.515 122.820 0.082 0.000 1.940 192 A HA -0.259 4.062 4.320 0.001 0.000 0.219 192 A C 2.498 180.127 177.584 0.076 0.000 1.176 192 A CA 2.143 54.221 52.037 0.068 0.000 0.631 192 A CB -0.693 18.331 19.000 0.040 0.000 0.814 192 A HN 0.448 nan 8.150 nan 0.000 0.446 193 S N -1.656 114.101 115.700 0.094 0.000 2.368 193 S HA -0.150 4.320 4.470 0.001 0.000 0.224 193 S C 1.751 176.426 174.600 0.126 0.000 1.029 193 S CA 1.456 59.712 58.200 0.094 0.000 0.988 193 S CB -0.531 62.726 63.200 0.096 0.000 0.838 193 S HN 0.586 nan 8.310 nan 0.000 0.462 194 F N 2.252 122.218 119.950 0.027 0.000 2.095 194 F HA -0.150 4.377 4.527 0.001 0.000 0.298 194 F C 2.474 178.262 175.800 -0.020 0.000 1.104 194 F CA 2.292 60.305 58.000 0.020 0.000 1.232 194 F CB -0.676 38.339 39.000 0.025 0.000 0.987 194 F HN 0.285 nan 8.300 nan 0.000 0.475 195 Q N 0.728 120.628 119.800 0.166 0.000 2.084 195 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 195 Q C 2.293 178.223 176.000 -0.117 0.000 0.978 195 Q CA 1.932 57.761 55.803 0.042 0.000 0.844 195 Q CB -0.312 28.474 28.738 0.079 0.000 0.898 195 Q HN 0.393 nan 8.270 nan 0.000 0.426 196 R N -0.503 119.909 120.500 -0.146 0.000 2.092 196 R HA -0.031 4.309 4.340 0.001 0.000 0.231 196 R C 2.276 178.186 176.300 -0.650 0.000 1.119 196 R CA 1.036 56.925 56.100 -0.351 0.000 0.970 196 R CB -0.492 29.657 30.300 -0.252 0.000 0.864 196 R HN 0.357 nan 8.270 nan 0.000 0.440 197 A N 1.391 123.990 122.820 -0.369 0.000 1.902 197 A HA -0.177 4.143 4.320 0.001 0.000 0.217 197 A C 2.086 179.502 177.584 -0.281 0.000 1.181 197 A CA 1.139 53.013 52.037 -0.271 0.000 0.623 197 A CB -0.490 18.407 19.000 -0.171 0.000 0.818 197 A HN 0.235 nan 8.150 nan 0.000 0.443 198 L N 0.146 121.163 121.223 -0.343 0.000 2.046 198 L HA -0.176 4.164 4.340 0.001 0.000 0.208 198 L C 1.670 178.474 176.870 -0.110 0.000 1.077 198 L CA 2.499 57.190 54.840 -0.248 0.000 0.747 198 L CB -0.734 41.158 42.059 -0.278 0.000 0.896 198 L HN 0.341 nan 8.230 nan 0.000 0.432 199 D N -0.996 119.309 120.400 -0.158 0.000 2.104 199 D HA -0.222 4.419 4.640 0.001 0.000 0.194 199 D C 2.027 178.319 176.300 -0.013 0.000 0.994 199 D CA 1.954 55.896 54.000 -0.096 0.000 0.830 199 D CB -0.288 40.422 40.800 -0.150 0.000 0.959 199 D HN 0.603 nan 8.370 nan 0.000 0.452 200 H N 0.282 119.338 119.070 -0.023 0.000 2.321 200 H HA -0.050 4.507 4.556 0.001 0.000 0.300 200 H C 2.384 177.696 175.328 -0.026 0.000 1.087 200 H CA 1.127 57.161 56.048 -0.023 0.000 1.319 200 H CB -0.083 29.664 29.762 -0.025 0.000 1.379 200 H HN 0.252 nan 8.280 nan 0.000 0.501 201 I N -1.131 119.487 120.570 0.079 0.000 2.546 201 I HA -0.100 4.071 4.170 0.001 0.000 0.255 201 I C 1.712 177.857 176.117 0.048 0.000 1.163 201 I CA 1.189 62.510 61.300 0.034 0.000 1.457 201 I CB -0.291 37.701 38.000 -0.015 0.000 1.092 201 I HN 0.015 nan 8.210 nan 0.000 0.434 202 T N 1.486 116.081 114.554 0.068 0.000 2.833 202 T HA -0.161 4.189 4.350 0.001 0.000 0.269 202 T C 1.971 176.681 174.700 0.015 0.000 1.054 202 T CA 2.227 64.376 62.100 0.081 0.000 1.135 202 T CB -0.662 68.244 68.868 0.065 0.000 0.869 202 T HN 0.726 nan 8.240 nan 0.000 0.466 203 T N 1.047 115.613 114.554 0.020 0.000 2.929 203 T HA 0.033 4.383 4.350 0.001 0.000 0.271 203 T C 1.858 176.560 174.700 0.003 0.000 1.085 203 T CA 0.711 62.814 62.100 0.005 0.000 1.125 203 T CB -0.653 68.226 68.868 0.019 0.000 0.874 203 T HN 0.354 nan 8.240 nan 0.000 0.494 204 L N -0.370 120.860 121.223 0.012 0.000 2.395 204 L HA 0.310 4.650 4.340 0.001 0.000 0.218 204 L C 0.891 177.766 176.870 0.009 0.000 1.130 204 L CA -0.063 54.782 54.840 0.007 0.000 0.826 204 L CB -0.351 41.711 42.059 0.004 0.000 0.941 204 L HN 0.278 nan 8.230 nan 0.000 0.451 205 L N 0.904 122.135 121.223 0.013 0.000 2.289 205 L HA 0.273 4.613 4.340 0.001 0.000 0.285 205 L C 0.590 177.456 176.870 -0.006 0.000 1.049 205 L CA -0.234 54.617 54.840 0.019 0.000 0.804 205 L CB 0.840 42.932 42.059 0.055 0.000 1.195 205 L HN 0.071 nan 8.230 nan 0.000 0.428 206 R N 5.875 126.378 120.500 0.006 0.000 2.623 206 R HA 0.189 4.529 4.340 0.001 0.000 0.271 206 R C -2.321 173.959 176.300 -0.033 0.000 1.043 206 R CA -1.046 55.051 56.100 -0.004 0.000 1.083 206 R CB 0.254 30.567 30.300 0.021 0.000 0.974 206 R HN 0.470 nan 8.270 nan 0.000 0.436 207 P HA 0.037 nan 4.420 nan 0.000 0.264 207 P C 0.151 177.412 177.300 -0.065 0.000 1.193 207 P CA 1.151 64.208 63.100 -0.072 0.000 0.763 207 P CB 0.711 32.377 31.700 -0.058 0.000 0.810 208 G N 1.952 110.693 108.800 -0.099 0.000 2.176 208 G HA2 -0.165 3.796 3.960 0.001 0.000 0.253 208 G HA3 -0.165 3.796 3.960 0.001 0.000 0.253 208 G C 0.626 175.419 174.900 -0.178 0.000 0.979 208 G CA -0.159 44.874 45.100 -0.111 0.000 0.641 208 G HN 0.875 nan 8.290 nan 0.000 0.530 209 G N -0.917 107.808 108.800 -0.126 0.000 2.580 209 G HA2 0.556 4.516 3.960 0.001 0.000 0.278 209 G HA3 0.556 4.516 3.960 0.001 0.000 0.278 209 G C -0.422 174.368 174.900 -0.183 0.000 1.212 209 G CA -0.428 44.622 45.100 -0.084 0.000 0.939 209 G HN 0.430 nan 8.290 nan 0.000 0.513 210 H N -0.799 118.382 119.070 0.185 0.000 2.495 210 H HA 0.409 4.966 4.556 0.001 0.000 0.348 210 H C -0.959 174.454 175.328 0.141 0.000 1.113 210 H CA -0.498 55.684 56.048 0.223 0.000 1.195 210 H CB 2.312 32.221 29.762 0.246 0.000 1.521 210 H HN 0.313 nan 8.280 nan 0.000 0.509 211 L N 3.764 125.133 121.223 0.243 0.000 2.333 211 L HA 0.364 4.704 4.340 0.001 0.000 0.280 211 L C -1.359 175.496 176.870 -0.026 0.000 1.004 211 L CA -0.450 54.418 54.840 0.046 0.000 0.820 211 L CB 0.947 42.940 42.059 -0.110 0.000 1.247 211 L HN 0.464 nan 8.230 nan 0.000 0.416 212 L N 6.330 127.492 121.223 -0.101 0.000 2.276 212 L HA 0.467 4.808 4.340 0.001 0.000 0.286 212 L C -0.928 175.812 176.870 -0.217 0.000 1.024 212 L CA -0.597 54.113 54.840 -0.217 0.000 0.826 212 L CB 1.471 43.432 42.059 -0.163 0.000 1.211 212 L HN 0.537 nan 8.230 nan 0.000 0.422 213 L N 5.591 126.644 121.223 -0.283 0.000 2.325 213 L HA 0.616 4.956 4.340 0.001 0.000 0.281 213 L C -0.595 176.179 176.870 -0.160 0.000 1.004 213 L CA 0.026 54.779 54.840 -0.144 0.000 0.823 213 L CB 1.425 43.468 42.059 -0.027 0.000 1.236 213 L HN 0.378 nan 8.230 nan 0.000 0.415 214 I N 4.296 124.693 120.570 -0.289 0.000 2.530 214 I HA 0.857 5.028 4.170 0.001 0.000 0.297 214 I C 0.323 175.751 176.117 -1.149 0.000 1.011 214 I CA -0.545 60.394 61.300 -0.602 0.000 1.107 214 I CB 2.008 39.777 38.000 -0.384 0.000 1.285 214 I HN 0.728 nan 8.210 nan 0.000 0.436 215 G N 3.048 110.746 108.800 -1.838 0.000 2.576 215 G HA2 0.657 4.617 3.960 0.001 0.000 0.290 215 G HA3 0.657 4.617 3.960 0.001 0.000 0.290 215 G C -1.756 172.767 174.900 -0.628 0.000 1.442 215 G CA -0.609 43.702 45.100 -1.316 0.000 0.792 215 G HN 0.753 nan 8.290 nan 0.000 0.491 216 A N -0.280 122.618 122.820 0.130 0.000 2.354 216 A HA 0.742 5.062 4.320 0.001 0.000 0.269 216 A C -0.138 177.594 177.584 0.246 0.000 1.109 216 A CA -0.205 51.981 52.037 0.248 0.000 0.800 216 A CB 0.363 19.499 19.000 0.227 0.000 1.045 216 A HN 0.676 nan 8.150 nan 0.000 0.489 217 L N 1.824 123.160 121.223 0.188 0.000 2.307 217 L HA 0.381 4.722 4.340 0.001 0.000 0.284 217 L C 0.097 176.999 176.870 0.054 0.000 1.023 217 L CA -0.472 54.459 54.840 0.152 0.000 0.810 217 L CB 1.210 43.354 42.059 0.142 0.000 1.231 217 L HN 0.843 nan 8.230 nan 0.000 0.423 218 E N 0.840 121.056 120.200 0.026 0.000 2.440 218 E HA -0.254 4.096 4.350 0.001 0.000 0.246 218 E C -0.149 176.445 176.600 -0.010 0.000 1.165 218 E CA 0.842 57.242 56.400 -0.001 0.000 0.726 218 E CB -1.102 28.591 29.700 -0.012 0.000 1.271 218 E HN 0.739 nan 8.360 nan 0.000 0.397 219 E N 0.044 120.246 120.200 0.004 0.000 2.204 219 E HA 0.411 4.762 4.350 0.001 0.000 0.276 219 E C 0.803 177.416 176.600 0.022 0.000 0.974 219 E CA 0.376 56.758 56.400 -0.030 0.000 0.815 219 E CB 0.910 30.598 29.700 -0.020 0.000 1.119 219 E HN 0.073 nan 8.360 nan 0.000 0.393 220 S N 3.892 119.597 115.700 0.008 0.000 2.589 220 S HA 0.219 4.690 4.470 0.001 0.000 0.235 220 S C -0.206 174.569 174.600 0.293 0.000 1.051 220 S CA -0.756 57.533 58.200 0.148 0.000 0.978 220 S CB 0.123 63.438 63.200 0.191 0.000 0.929 220 S HN 0.624 nan 8.310 nan 0.000 0.523 221 W N 0.395 121.776 121.300 0.134 0.000 3.146 221 W HA 0.687 5.347 4.660 0.001 0.000 0.319 221 W C -1.908 174.759 176.519 0.247 0.000 1.258 221 W CA -1.606 55.825 57.345 0.143 0.000 1.189 221 W CB 0.228 29.719 29.460 0.053 0.000 1.412 221 W HN 0.187 nan 8.180 nan 0.000 0.567 222 Y N -0.140 120.360 120.300 0.333 0.000 2.670 222 Y HA 0.804 5.355 4.550 0.001 0.000 0.334 222 Y C -1.843 174.248 175.900 0.319 0.000 1.185 222 Y CA -1.745 56.494 58.100 0.231 0.000 1.053 222 Y CB 1.378 39.876 38.460 0.064 0.000 1.298 222 Y HN 0.371 nan 8.280 nan 0.000 0.459 223 L N 2.268 123.622 121.223 0.218 0.000 2.342 223 L HA 0.912 5.252 4.340 0.001 0.000 0.271 223 L C -0.450 176.412 176.870 -0.014 0.000 1.008 223 L CA -1.297 53.562 54.840 0.032 0.000 0.818 223 L CB 2.228 44.363 42.059 0.126 0.000 1.296 223 L HN 0.923 nan 8.230 nan 0.000 0.427 224 A N 1.912 124.634 122.820 -0.163 0.000 3.266 224 A HA 0.660 4.981 4.320 0.001 0.000 0.310 224 A C 0.405 177.858 177.584 -0.218 0.000 1.066 224 A CA 0.123 52.005 52.037 -0.258 0.000 0.839 224 A CB 0.195 18.755 19.000 -0.733 0.000 1.192 224 A HN 1.028 nan 8.150 nan 0.000 0.496 225 G N 1.033 109.766 108.800 -0.110 0.000 2.536 225 G HA2 -0.293 3.667 3.960 0.001 0.000 0.277 225 G HA3 -0.293 3.667 3.960 0.001 0.000 0.277 225 G C 0.782 175.642 174.900 -0.067 0.000 1.155 225 G CA 0.417 45.472 45.100 -0.074 0.000 0.960 225 G HN 0.481 nan 8.290 nan 0.000 0.544 226 E N 1.631 121.797 120.200 -0.056 0.000 2.347 226 E HA 0.253 4.603 4.350 0.001 0.000 0.196 226 E C 1.622 178.184 176.600 -0.064 0.000 1.008 226 E CA 0.928 57.300 56.400 -0.047 0.000 0.852 226 E CB -0.265 29.420 29.700 -0.024 0.000 0.783 226 E HN 0.969 nan 8.360 nan 0.000 0.505 227 A N 1.849 124.615 122.820 -0.089 0.000 2.363 227 A HA 0.291 4.611 4.320 0.001 0.000 0.270 227 A C 0.302 177.789 177.584 -0.163 0.000 1.121 227 A CA -0.280 51.687 52.037 -0.118 0.000 0.800 227 A CB 0.512 19.441 19.000 -0.117 0.000 1.052 227 A HN -0.092 nan 8.150 nan 0.000 0.493 228 R N 3.657 124.061 120.500 -0.160 0.000 2.320 228 R HA 0.365 4.706 4.340 0.001 0.000 0.319 228 R C -1.520 174.665 176.300 -0.191 0.000 0.969 228 R CA -0.513 55.492 56.100 -0.158 0.000 0.857 228 R CB 0.522 30.742 30.300 -0.134 0.000 1.160 228 R HN 0.615 nan 8.270 nan 0.000 0.491 229 L N 3.142 124.188 121.223 -0.295 0.000 2.325 229 L HA 0.435 4.775 4.340 0.001 0.000 0.279 229 L C 0.643 177.504 176.870 -0.015 0.000 1.054 229 L CA -0.382 54.272 54.840 -0.309 0.000 0.804 229 L CB 1.447 43.101 42.059 -0.675 0.000 1.200 229 L HN 0.452 nan 8.230 nan 0.000 0.436 230 T N 2.467 117.056 114.554 0.059 0.000 2.845 230 T HA 0.605 4.955 4.350 0.001 0.000 0.288 230 T C 0.097 174.939 174.700 0.237 0.000 0.980 230 T CA -0.307 61.891 62.100 0.163 0.000 1.071 230 T CB 1.651 70.590 68.868 0.118 0.000 0.941 230 T HN 0.298 nan 8.240 nan 0.000 0.487 231 V N 2.838 122.906 119.914 0.257 0.000 2.823 231 V HA 0.488 4.608 4.120 0.001 0.000 0.312 231 V C -0.114 176.089 176.094 0.181 0.000 1.072 231 V CA -1.009 61.445 62.300 0.257 0.000 0.937 231 V CB 2.161 34.148 31.823 0.274 0.000 1.013 231 V HN 0.671 nan 8.190 nan 0.000 0.430 232 V N 6.055 126.066 119.914 0.162 0.000 2.432 232 V HA 0.444 4.565 4.120 0.001 0.000 0.271 232 V C -2.240 173.880 176.094 0.043 0.000 1.046 232 V CA -1.895 60.461 62.300 0.093 0.000 0.945 232 V CB 1.621 33.492 31.823 0.080 0.000 0.992 232 V HN 0.846 nan 8.190 nan 0.000 0.471 233 P HA 0.235 nan 4.420 nan 0.000 0.275 233 P C -0.678 176.588 177.300 -0.057 0.000 1.276 233 P CA 0.184 63.285 63.100 0.002 0.000 0.782 233 P CB 0.768 32.476 31.700 0.012 0.000 0.851 234 V N 1.312 121.172 119.914 -0.089 0.000 2.769 234 V HA 0.843 4.964 4.120 0.001 0.000 0.312 234 V C 0.148 176.171 176.094 -0.118 0.000 1.058 234 V CA -0.902 61.291 62.300 -0.178 0.000 0.952 234 V CB 1.814 33.401 31.823 -0.393 0.000 1.019 234 V HN 0.519 nan 8.190 nan 0.000 0.445 235 S N 0.930 116.546 115.700 -0.141 0.000 2.722 235 S HA 0.429 4.900 4.470 0.001 0.000 0.292 235 S C 0.847 175.355 174.600 -0.153 0.000 1.135 235 S CA 0.204 58.343 58.200 -0.102 0.000 1.003 235 S CB 1.541 64.694 63.200 -0.079 0.000 1.067 235 S HN 0.997 nan 8.310 nan 0.000 0.546 236 E N 0.308 120.447 120.200 -0.101 0.000 2.085 236 E HA -0.202 4.148 4.350 0.001 0.000 0.194 236 E C 1.301 177.818 176.600 -0.138 0.000 0.994 236 E CA 1.409 57.736 56.400 -0.122 0.000 0.801 236 E CB -0.093 29.589 29.700 -0.029 0.000 0.743 236 E HN 0.678 nan 8.360 nan 0.000 0.453 237 E N 0.600 120.742 120.200 -0.096 0.000 2.150 237 E HA -0.159 4.192 4.350 0.001 0.000 0.193 237 E C 1.870 178.409 176.600 -0.102 0.000 0.985 237 E CA 0.837 57.188 56.400 -0.082 0.000 0.814 237 E CB -0.154 29.514 29.700 -0.054 0.000 0.752 237 E HN 0.431 nan 8.360 nan 0.000 0.466 238 E N 0.315 120.436 120.200 -0.131 0.000 2.106 238 E HA -0.101 4.250 4.350 0.001 0.000 0.192 238 E C 2.142 178.632 176.600 -0.183 0.000 0.984 238 E CA 0.875 57.186 56.400 -0.148 0.000 0.806 238 E CB 0.113 29.706 29.700 -0.179 0.000 0.750 238 E HN 0.007 nan 8.360 nan 0.000 0.458 239 V N 1.190 120.936 119.914 -0.279 0.000 2.295 239 V HA -0.275 3.846 4.120 0.001 0.000 0.246 239 V C 2.439 178.423 176.094 -0.183 0.000 1.049 239 V CA 2.005 64.109 62.300 -0.327 0.000 1.024 239 V CB -0.501 30.890 31.823 -0.720 0.000 0.648 239 V HN 0.224 nan 8.190 nan 0.000 0.447 240 R N 0.280 120.681 120.500 -0.164 0.000 2.080 240 R HA -0.236 4.104 4.340 0.001 0.000 0.236 240 R C 2.282 178.549 176.300 -0.054 0.000 1.137 240 R CA 2.310 58.351 56.100 -0.098 0.000 0.943 240 R CB -0.302 29.952 30.300 -0.076 0.000 0.846 240 R HN 0.627 nan 8.270 nan 0.000 0.431 241 E N -0.119 120.051 120.200 -0.049 0.000 2.118 241 E HA -0.190 4.160 4.350 0.001 0.000 0.195 241 E C 1.948 178.552 176.600 0.006 0.000 0.992 241 E CA 1.262 57.649 56.400 -0.021 0.000 0.804 241 E CB -0.135 29.549 29.700 -0.026 0.000 0.741 241 E HN 0.517 nan 8.360 nan 0.000 0.458 242 A N 0.904 123.737 122.820 0.021 0.000 1.930 242 A HA -0.138 4.182 4.320 0.001 0.000 0.217 242 A C 2.152 179.779 177.584 0.073 0.000 1.175 242 A CA 0.963 53.049 52.037 0.082 0.000 0.627 242 A CB -0.492 18.636 19.000 0.215 0.000 0.815 242 A HN 0.128 nan 8.150 nan 0.000 0.443 243 L N -0.757 120.488 121.223 0.037 0.000 2.027 243 L HA -0.144 4.196 4.340 0.001 0.000 0.206 243 L C 2.557 179.516 176.870 0.150 0.000 1.074 243 L CA 0.998 55.869 54.840 0.052 0.000 0.745 243 L CB -0.562 41.453 42.059 -0.073 0.000 0.898 243 L HN 0.237 nan 8.230 nan 0.000 0.433 244 V N -0.109 119.846 119.914 0.069 0.000 2.255 244 V HA -0.328 3.793 4.120 0.001 0.000 0.247 244 V C 2.629 178.751 176.094 0.046 0.000 1.051 244 V CA 1.845 64.175 62.300 0.052 0.000 1.018 244 V CB -0.644 31.187 31.823 0.015 0.000 0.641 244 V HN 0.412 nan 8.190 nan 0.000 0.445 245 R N -0.191 120.333 120.500 0.040 0.000 2.139 245 R HA -0.151 4.189 4.340 0.001 0.000 0.243 245 R C 2.335 178.651 176.300 0.027 0.000 1.145 245 R CA 1.717 57.833 56.100 0.026 0.000 0.976 245 R CB -0.421 29.895 30.300 0.026 0.000 0.866 245 R HN 0.428 nan 8.270 nan 0.000 0.449 246 S N -1.145 114.598 115.700 0.072 0.000 2.562 246 S HA 0.090 4.561 4.470 0.001 0.000 0.221 246 S C 0.954 175.522 174.600 -0.053 0.000 0.975 246 S CA 0.751 58.989 58.200 0.064 0.000 0.918 246 S CB 0.906 64.223 63.200 0.194 0.000 0.772 246 S HN 0.680 nan 8.310 nan 0.000 0.531 247 G N 0.447 109.214 108.800 -0.055 0.000 2.145 247 G HA2 -0.202 3.759 3.960 0.001 0.000 0.176 247 G HA3 -0.202 3.759 3.960 0.001 0.000 0.176 247 G C -0.348 174.381 174.900 -0.286 0.000 1.013 247 G CA -0.582 44.413 45.100 -0.175 0.000 0.689 247 G HN 0.442 nan 8.290 nan 0.000 0.506 248 Y N -0.160 120.108 120.300 -0.052 0.000 2.457 248 Y HA 0.647 5.198 4.550 0.001 0.000 0.333 248 Y C 0.659 176.515 175.900 -0.073 0.000 1.119 248 Y CA -0.834 57.228 58.100 -0.064 0.000 1.143 248 Y CB 1.451 39.875 38.460 -0.060 0.000 1.230 248 Y HN 0.087 nan 8.280 nan 0.000 0.469 249 K N 1.701 122.145 120.400 0.072 0.000 2.211 249 K HA 0.496 4.816 4.320 0.001 0.000 0.275 249 K C -1.427 175.146 176.600 -0.046 0.000 1.024 249 K CA -0.515 55.766 56.287 -0.010 0.000 0.887 249 K CB 0.809 33.274 32.500 -0.057 0.000 1.084 249 K HN 0.520 nan 8.250 nan 0.000 0.463 250 V N 6.868 126.741 119.914 -0.068 0.000 2.387 250 V HA 0.114 4.235 4.120 0.001 0.000 0.260 250 V C 1.242 177.222 176.094 -0.190 0.000 1.054 250 V CA -0.333 61.898 62.300 -0.114 0.000 0.967 250 V CB 0.695 32.472 31.823 -0.076 0.000 1.036 250 V HN 0.797 nan 8.190 nan 0.000 0.481 251 R N 2.412 122.699 120.500 -0.355 0.000 2.161 251 R HA 0.164 4.504 4.340 0.001 0.000 0.213 251 R C 0.082 176.199 176.300 -0.305 0.000 1.055 251 R CA 0.427 56.201 56.100 -0.543 0.000 0.996 251 R CB 0.142 29.623 30.300 -1.365 0.000 0.901 251 R HN 0.776 nan 8.270 nan 0.000 0.456 252 D N -0.892 119.435 120.400 -0.122 0.000 2.787 252 D HA 0.298 4.938 4.640 0.001 0.000 0.215 252 D C -2.099 174.277 176.300 0.127 0.000 1.246 252 D CA -0.513 53.543 54.000 0.093 0.000 0.798 252 D CB 1.245 42.239 40.800 0.323 0.000 1.649 252 D HN -0.156 nan 8.370 nan 0.000 0.507 253 L N 3.315 124.630 121.223 0.154 0.000 2.541 253 L HA 0.577 4.917 4.340 0.001 0.000 0.266 253 L C -1.487 175.534 176.870 0.252 0.000 0.966 253 L CA -0.129 54.817 54.840 0.178 0.000 0.871 253 L CB 1.308 43.408 42.059 0.069 0.000 1.232 253 L HN 0.493 nan 8.230 nan 0.000 0.408 254 R N 2.552 123.293 120.500 0.402 0.000 2.854 254 R HA 0.872 5.213 4.340 0.001 0.000 0.271 254 R C -0.874 175.761 176.300 0.559 0.000 0.996 254 R CA -0.988 55.387 56.100 0.458 0.000 0.961 254 R CB 2.186 32.800 30.300 0.523 0.000 1.182 254 R HN 0.498 nan 8.270 nan 0.000 0.479 255 T N 1.221 116.036 114.554 0.434 0.000 2.841 255 T HA 0.268 4.618 4.350 0.001 0.000 0.283 255 T C -1.641 173.062 174.700 0.004 0.000 1.000 255 T CA -0.543 61.700 62.100 0.238 0.000 0.977 255 T CB 0.922 69.861 68.868 0.119 0.000 0.979 255 T HN 0.418 nan 8.240 nan 0.000 0.446 256 Y N 3.765 123.692 120.300 -0.622 0.000 2.331 256 Y HA 0.620 5.170 4.550 0.001 0.000 0.338 256 Y C -0.626 174.997 175.900 -0.462 0.000 0.976 256 Y CA -1.166 56.375 58.100 -0.932 0.000 1.137 256 Y CB 0.491 37.772 38.460 -1.966 0.000 1.172 256 Y HN 0.568 nan 8.280 nan 0.000 0.478 257 I N 7.524 127.618 120.570 -0.795 0.000 2.371 257 I HA 0.119 4.290 4.170 0.001 0.000 0.290 257 I C -0.061 175.578 176.117 -0.798 0.000 1.028 257 I CA -0.526 60.426 61.300 -0.581 0.000 1.345 257 I CB 1.063 38.843 38.000 -0.366 0.000 1.407 257 I HN 0.657 nan 8.210 nan 0.000 0.501 258 M N 10.837 130.187 119.600 -0.418 0.000 2.292 258 M HA 0.246 4.727 4.480 0.001 0.000 0.342 258 M C -2.197 173.955 176.300 -0.247 0.000 1.538 258 M CA -1.647 53.491 55.300 -0.270 0.000 1.163 258 M CB 0.013 32.536 32.600 -0.129 0.000 1.823 258 M HN 0.209 nan 8.290 nan 0.000 0.462 259 P HA 0.127 nan 4.420 nan 0.000 0.272 259 P C -0.139 177.078 177.300 -0.139 0.000 1.230 259 P CA -0.034 62.972 63.100 -0.157 0.000 0.788 259 P CB 0.444 32.097 31.700 -0.078 0.000 0.949 260 A N 2.426 125.216 122.820 -0.051 0.000 1.917 260 A HA -0.259 4.061 4.320 0.001 0.000 0.219 260 A C 1.987 179.558 177.584 -0.021 0.000 1.182 260 A CA 2.412 54.432 52.037 -0.027 0.000 0.633 260 A CB -2.121 16.886 19.000 0.012 0.000 0.819 260 A HN 0.854 nan 8.150 nan 0.000 0.448 261 H N -1.711 117.338 119.070 -0.034 0.000 2.546 261 H HA 0.256 4.813 4.556 0.001 0.000 0.277 261 H C 1.147 176.455 175.328 -0.034 0.000 1.004 261 H CA 1.116 57.146 56.048 -0.029 0.000 1.231 261 H CB -0.281 29.467 29.762 -0.024 0.000 1.382 261 H HN 0.379 nan 8.280 nan 0.000 0.580 262 L N 0.448 121.385 121.223 -0.477 0.000 2.667 262 L HA 0.186 4.526 4.340 0.001 0.000 0.232 262 L C -0.008 176.743 176.870 -0.199 0.000 1.138 262 L CA -0.001 54.627 54.840 -0.352 0.000 0.921 262 L CB 0.163 41.989 42.059 -0.389 0.000 1.180 262 L HN 0.335 nan 8.230 nan 0.000 0.487 263 Q N 0.607 120.319 119.800 -0.147 0.000 2.406 263 Q HA 0.120 4.460 4.340 0.001 0.000 0.242 263 Q C 0.779 176.737 176.000 -0.070 0.000 1.036 263 Q CA -0.113 55.625 55.803 -0.109 0.000 0.904 263 Q CB 0.819 29.506 28.738 -0.086 0.000 1.244 263 Q HN 0.142 nan 8.270 nan 0.000 0.478 264 T N -1.909 112.602 114.554 -0.072 0.000 3.084 264 T HA 0.349 4.700 4.350 0.001 0.000 0.270 264 T C 1.179 175.882 174.700 0.004 0.000 1.008 264 T CA 0.191 62.269 62.100 -0.037 0.000 0.900 264 T CB 0.598 69.433 68.868 -0.056 0.000 1.084 264 T HN 0.733 nan 8.240 nan 0.000 0.538 265 G N 1.428 110.247 108.800 0.032 0.000 2.195 265 G HA2 -0.348 3.612 3.960 0.001 0.000 0.246 265 G HA3 -0.348 3.612 3.960 0.001 0.000 0.246 265 G C 0.956 175.980 174.900 0.207 0.000 0.984 265 G CA 0.545 45.727 45.100 0.137 0.000 0.633 265 G HN 1.371 nan 8.290 nan 0.000 0.525 266 V N -1.210 118.750 119.914 0.077 0.000 3.541 266 V HA 0.503 4.623 4.120 0.001 0.000 0.267 266 V C 0.415 176.532 176.094 0.038 0.000 1.213 266 V CA 1.616 63.980 62.300 0.107 0.000 1.149 266 V CB -0.403 31.428 31.823 0.013 0.000 0.822 266 V HN 1.003 nan 8.190 nan 0.000 0.462 267 D N -0.766 119.430 120.400 -0.339 0.000 2.879 267 D HA 0.213 4.854 4.640 0.001 0.000 0.346 267 D C -0.958 174.673 176.300 -1.115 0.000 1.390 267 D CA 0.215 53.626 54.000 -0.983 0.000 0.838 267 D CB 0.028 40.577 40.800 -0.419 0.000 1.416 267 D HN 0.146 nan 8.370 nan 0.000 0.493 268 D N -0.129 119.607 120.400 -1.108 0.000 2.804 268 D HA 0.202 4.842 4.640 0.001 0.000 0.308 268 D C -0.225 175.876 176.300 -0.332 0.000 1.371 268 D CA -0.458 53.187 54.000 -0.593 0.000 0.823 268 D CB -0.052 40.443 40.800 -0.508 0.000 1.126 268 D HN 0.297 nan 8.370 nan 0.000 0.467 269 V N 1.129 120.870 119.914 -0.288 0.000 2.673 269 V HA 0.034 4.154 4.120 0.001 0.000 0.303 269 V C 0.902 176.922 176.094 -0.124 0.000 1.046 269 V CA 0.305 62.505 62.300 -0.166 0.000 1.126 269 V CB 1.099 32.835 31.823 -0.145 0.000 0.934 269 V HN 0.084 nan 8.190 nan 0.000 0.487 270 K N 4.793 125.145 120.400 -0.080 0.000 2.308 270 K HA 0.383 4.703 4.320 0.001 0.000 0.197 270 K C 0.532 177.083 176.600 -0.082 0.000 1.049 270 K CA 0.987 57.227 56.287 -0.077 0.000 0.991 270 K CB 0.687 33.153 32.500 -0.057 0.000 0.836 270 K HN 0.878 nan 8.250 nan 0.000 0.500 271 G N -0.211 108.564 108.800 -0.042 0.000 2.550 271 G HA2 0.454 4.414 3.960 0.001 0.000 0.293 271 G HA3 0.454 4.414 3.960 0.001 0.000 0.293 271 G C -1.730 173.195 174.900 0.042 0.000 1.402 271 G CA -0.553 44.524 45.100 -0.040 0.000 0.784 271 G HN -0.160 nan 8.290 nan 0.000 0.482 272 V N 0.443 120.371 119.914 0.025 0.000 2.709 272 V HA 0.701 4.821 4.120 0.001 0.000 0.308 272 V C -0.783 175.364 176.094 0.087 0.000 1.062 272 V CA -0.711 61.616 62.300 0.045 0.000 0.901 272 V CB 1.393 33.250 31.823 0.056 0.000 1.003 272 V HN 0.896 nan 8.190 nan 0.000 0.425 273 F N 3.202 123.253 119.950 0.169 0.000 2.458 273 F HA 0.863 5.390 4.527 0.000 0.000 0.330 273 F C -1.173 174.879 175.800 0.420 0.000 1.082 273 F CA -1.615 56.546 58.000 0.267 0.000 0.995 273 F CB 1.309 40.387 39.000 0.131 0.000 1.170 273 F HN 0.389 nan 8.300 nan 0.000 0.478 274 F N 2.715 123.015 119.950 0.584 0.000 2.493 274 F HA 0.809 5.336 4.527 0.001 0.000 0.329 274 F C -1.133 174.875 175.800 0.346 0.000 1.126 274 F CA -0.996 57.202 58.000 0.330 0.000 0.937 274 F CB 1.334 40.397 39.000 0.103 0.000 1.146 274 F HN 0.927 nan 8.300 nan 0.000 0.442 275 A N 5.565 128.150 122.820 -0.392 0.000 2.343 275 A HA 0.570 4.890 4.320 0.001 0.000 0.316 275 A C -2.311 174.952 177.584 -0.536 0.000 1.104 275 A CA -0.467 51.393 52.037 -0.296 0.000 0.768 275 A CB 0.608 19.561 19.000 -0.079 0.000 1.213 275 A HN 0.832 nan 8.150 nan 0.000 0.456 276 W N 3.468 124.496 121.300 -0.453 0.000 2.296 276 W HA 0.688 5.348 4.660 0.000 0.000 0.316 276 W C -0.582 175.853 176.519 -0.140 0.000 1.022 276 W CA -1.295 55.873 57.345 -0.296 0.000 1.324 276 W CB 0.849 30.242 29.460 -0.113 0.000 1.227 276 W HN 0.936 nan 8.180 nan 0.000 0.409 277 A N 5.115 128.011 122.820 0.127 0.000 2.374 277 A HA 0.706 5.026 4.320 0.001 0.000 0.317 277 A C -1.355 176.348 177.584 0.198 0.000 1.094 277 A CA -0.756 51.266 52.037 -0.026 0.000 0.765 277 A CB 1.873 20.690 19.000 -0.304 0.000 1.268 277 A HN 0.613 nan 8.150 nan 0.000 0.438 278 Q N 1.236 121.144 119.800 0.179 0.000 2.325 278 Q HA 0.373 4.714 4.340 0.001 0.000 0.270 278 Q C -0.745 175.313 176.000 0.097 0.000 1.020 278 Q CA -0.598 55.268 55.803 0.105 0.000 0.785 278 Q CB 1.277 29.975 28.738 -0.068 0.000 1.259 278 Q HN 0.705 nan 8.270 nan 0.000 0.452 279 K N 2.768 123.154 120.400 -0.023 0.000 2.447 279 K HA 0.227 4.548 4.320 0.001 0.000 0.281 279 K C -0.996 175.480 176.600 -0.207 0.000 1.031 279 K CA -0.052 56.043 56.287 -0.320 0.000 1.019 279 K CB 0.690 32.989 32.500 -0.334 0.000 0.918 279 K HN 0.456 nan 8.250 nan 0.000 0.476 280 V N 0.000 119.790 119.914 -0.207 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 280 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556