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 3kpj_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 0.000 177.725 177.584 0.235 0.000 1.274 24 A CA 0.000 52.154 52.037 0.195 0.000 0.836 24 A CB 0.000 19.063 19.000 0.105 0.000 0.831 25 S N 0.339 116.131 115.700 0.154 0.000 2.481 25 S HA 0.116 4.587 4.470 0.001 0.000 0.231 25 S C 2.106 176.780 174.600 0.123 0.000 0.996 25 S CA 1.182 59.468 58.200 0.144 0.000 0.942 25 S CB -0.073 63.182 63.200 0.092 0.000 0.768 25 S HN 1.014 nan 8.310 nan 0.000 0.520 26 A N 0.088 122.952 122.820 0.075 0.000 1.969 26 A HA -0.053 4.267 4.320 0.001 0.000 0.218 26 A C 1.602 179.190 177.584 0.006 0.000 1.169 26 A CA 1.029 53.059 52.037 -0.011 0.000 0.635 26 A CB -0.788 18.144 19.000 -0.115 0.000 0.810 26 A HN 0.587 nan 8.150 nan 0.000 0.445 27 Y N -0.067 120.307 120.300 0.122 0.000 2.639 27 Y HA -0.126 4.424 4.550 0.001 0.000 0.297 27 Y C 2.399 178.419 175.900 0.199 0.000 1.151 27 Y CA 0.987 59.179 58.100 0.155 0.000 1.335 27 Y CB 0.204 38.725 38.460 0.103 0.000 0.994 27 Y HN 0.319 nan 8.280 nan 0.000 0.548 28 Q N -0.287 119.676 119.800 0.272 0.000 2.389 28 Q HA 0.002 4.342 4.340 0.001 0.000 0.204 28 Q C 1.571 177.673 176.000 0.170 0.000 0.944 28 Q CA 0.834 56.760 55.803 0.205 0.000 0.908 28 Q CB 0.062 28.889 28.738 0.149 0.000 1.002 28 Q HN 0.514 nan 8.270 nan 0.000 0.493 29 R N -0.759 119.833 120.500 0.155 0.000 2.334 29 R HA 0.117 4.457 4.340 0.001 0.000 0.216 29 R C 0.101 176.487 176.300 0.143 0.000 0.905 29 R CA -0.402 55.764 56.100 0.111 0.000 1.064 29 R CB 0.129 30.461 30.300 0.053 0.000 1.046 29 R HN 0.030 nan 8.270 nan 0.000 0.508 30 F N 3.257 123.250 119.950 0.072 0.000 2.571 30 F HA -0.067 4.460 4.527 0.001 0.000 0.390 30 F C -0.008 175.851 175.800 0.098 0.000 1.043 30 F CA 0.387 58.444 58.000 0.095 0.000 1.164 30 F CB 0.350 39.469 39.000 0.199 0.000 1.049 30 F HN -0.050 nan 8.300 nan 0.000 0.552 31 E N 8.501 128.486 120.200 -0.359 0.000 2.092 31 E HA 0.158 4.508 4.350 0.001 0.000 0.271 31 E C -1.995 174.390 176.600 -0.359 0.000 0.919 31 E CA -1.774 54.494 56.400 -0.219 0.000 0.760 31 E CB 1.203 30.833 29.700 -0.116 0.000 1.106 31 E HN 0.444 nan 8.360 nan 0.000 0.408 32 P HA -0.203 nan 4.420 nan 0.000 0.215 32 P C 1.154 178.471 177.300 0.029 0.000 1.157 32 P CA 1.040 64.168 63.100 0.048 0.000 0.868 32 P CB 0.274 32.077 31.700 0.172 0.000 0.788 33 R N -0.381 120.128 120.500 0.015 0.000 2.127 33 R HA -0.044 4.297 4.340 0.001 0.000 0.238 33 R C 2.164 178.461 176.300 -0.005 0.000 1.134 33 R CA 1.692 57.800 56.100 0.014 0.000 0.975 33 R CB -1.795 28.528 30.300 0.038 0.000 0.865 33 R HN 0.205 nan 8.270 nan 0.000 0.447 34 A N 0.149 122.951 122.820 -0.031 0.000 1.929 34 A HA -0.152 4.169 4.320 0.001 0.000 0.216 34 A C 2.073 179.648 177.584 -0.014 0.000 1.176 34 A CA 0.829 52.846 52.037 -0.033 0.000 0.628 34 A CB -0.622 18.343 19.000 -0.057 0.000 0.816 34 A HN 0.353 nan 8.150 nan 0.000 0.444 35 Y N 0.762 120.967 120.300 -0.157 0.000 2.089 35 Y HA -0.203 4.348 4.550 0.001 0.000 0.282 35 Y C 1.986 177.896 175.900 0.018 0.000 1.139 35 Y CA 1.997 60.063 58.100 -0.056 0.000 1.123 35 Y CB -0.506 37.922 38.460 -0.054 0.000 0.980 35 Y HN 0.205 nan 8.280 nan 0.000 0.493 36 L N 0.257 121.498 121.223 0.031 0.000 2.021 36 L HA -0.344 3.996 4.340 0.001 0.000 0.215 36 L C 2.775 179.562 176.870 -0.139 0.000 1.074 36 L CA 2.161 56.892 54.840 -0.181 0.000 0.760 36 L CB -0.704 41.024 42.059 -0.551 0.000 0.889 36 L HN 0.230 nan 8.230 nan 0.000 0.433 37 R N 0.102 120.557 120.500 -0.074 0.000 2.081 37 R HA -0.172 4.169 4.340 0.001 0.000 0.235 37 R C 2.128 178.382 176.300 -0.077 0.000 1.131 37 R CA 1.776 57.864 56.100 -0.020 0.000 0.960 37 R CB -0.124 30.175 30.300 -0.002 0.000 0.856 37 R HN 0.396 nan 8.270 nan 0.000 0.436 38 N N 0.400 119.020 118.700 -0.133 0.000 2.244 38 N HA -0.109 4.632 4.740 0.001 0.000 0.183 38 N C 0.731 176.065 175.510 -0.294 0.000 1.016 38 N CA 1.171 54.117 53.050 -0.172 0.000 0.866 38 N CB -0.097 38.303 38.487 -0.145 0.000 0.980 38 N HN 0.352 nan 8.380 nan 0.000 0.430 39 N N -1.344 117.087 118.700 -0.448 0.000 2.257 39 N HA 0.089 4.830 4.740 0.001 0.000 0.200 39 N C 0.079 175.008 175.510 -0.968 0.000 1.163 39 N CA 0.212 52.790 53.050 -0.787 0.000 0.891 39 N CB 0.536 38.312 38.487 -1.185 0.000 1.067 39 N HN 0.279 nan 8.380 nan 0.000 0.497 40 Y N 0.062 120.247 120.300 -0.192 0.000 2.672 40 Y HA 0.529 5.079 4.550 0.001 0.000 0.252 40 Y C 0.517 176.492 175.900 0.124 0.000 1.132 40 Y CA -0.557 57.528 58.100 -0.026 0.000 1.228 40 Y CB 0.785 39.130 38.460 -0.192 0.000 1.310 40 Y HN -0.106 nan 8.280 nan 0.000 0.549 41 A N 0.498 123.383 122.820 0.109 0.000 2.299 41 A HA 0.718 5.038 4.320 0.001 0.000 0.332 41 A C -2.680 174.900 177.584 -0.006 0.000 1.131 41 A CA -2.032 50.052 52.037 0.079 0.000 0.844 41 A CB 0.456 19.497 19.000 0.069 0.000 1.251 41 A HN -0.137 nan 8.150 nan 0.000 0.486 42 P HA 0.023 nan 4.420 nan 0.000 0.266 42 P C -1.727 175.546 177.300 -0.044 0.000 1.186 42 P CA -0.381 62.696 63.100 -0.038 0.000 0.767 42 P CB 0.257 31.937 31.700 -0.032 0.000 0.820 43 P HA 0.064 nan 4.420 nan 0.000 0.226 43 P C 1.058 178.312 177.300 -0.077 0.000 1.161 43 P CA 1.065 64.141 63.100 -0.039 0.000 0.804 43 P CB 0.378 32.073 31.700 -0.008 0.000 0.829 44 R N -0.073 120.349 120.500 -0.129 0.000 2.241 44 R HA 0.015 4.355 4.340 0.001 0.000 0.224 44 R C 2.286 178.499 176.300 -0.145 0.000 1.101 44 R CA 1.341 57.331 56.100 -0.183 0.000 0.995 44 R CB -0.763 29.365 30.300 -0.287 0.000 0.870 44 R HN 0.249 nan 8.270 nan 0.000 0.463 45 G N 0.340 109.089 108.800 -0.085 0.000 2.939 45 G HA2 -0.126 3.835 3.960 0.001 0.000 0.210 45 G HA3 -0.126 3.835 3.960 0.001 0.000 0.210 45 G C -0.196 174.631 174.900 -0.122 0.000 1.160 45 G CA -0.322 44.776 45.100 -0.003 0.000 0.770 45 G HN 0.188 nan 8.290 nan 0.000 0.543 46 D N 0.466 120.794 120.400 -0.120 0.000 2.358 46 D HA 0.201 4.841 4.640 0.001 0.000 0.258 46 D C 1.376 177.545 176.300 -0.218 0.000 1.223 46 D CA -0.118 53.795 54.000 -0.144 0.000 0.886 46 D CB 0.595 41.349 40.800 -0.076 0.000 1.120 46 D HN 0.017 nan 8.370 nan 0.000 0.482 47 L N 3.310 124.326 121.223 -0.345 0.000 2.585 47 L HA 0.077 4.417 4.340 0.001 0.000 0.226 47 L C 1.919 178.578 176.870 -0.351 0.000 1.113 47 L CA -0.313 54.202 54.840 -0.542 0.000 0.876 47 L CB 0.002 41.423 42.059 -1.063 0.000 1.072 47 L HN 0.584 nan 8.230 nan 0.000 0.468 48 C N -0.059 119.156 119.300 -0.141 0.000 2.413 48 C HA -0.133 4.327 4.460 0.001 0.000 0.276 48 C C 1.563 176.571 174.990 0.030 0.000 1.248 48 C CA 0.431 59.451 59.018 0.005 0.000 1.742 48 C CB -0.949 26.788 27.740 -0.003 0.000 2.017 48 C HN 0.476 nan 8.230 nan 0.000 0.481 49 N N 0.799 119.502 118.700 0.006 0.000 2.411 49 N HA 0.103 4.843 4.740 0.001 0.000 0.259 49 N C -1.820 173.726 175.510 0.059 0.000 1.103 49 N CA -1.054 52.020 53.050 0.039 0.000 0.954 49 N CB 1.493 40.010 38.487 0.050 0.000 1.085 49 N HN 0.161 nan 8.380 nan 0.000 0.485 50 P HA -0.007 nan 4.420 nan 0.000 0.219 50 P C 0.396 177.775 177.300 0.131 0.000 1.150 50 P CA 0.915 64.078 63.100 0.105 0.000 0.814 50 P CB 0.358 32.115 31.700 0.095 0.000 0.787 51 N N -0.344 118.440 118.700 0.141 0.000 2.575 51 N HA 0.020 4.760 4.740 0.001 0.000 0.192 51 N C 1.129 176.792 175.510 0.254 0.000 1.200 51 N CA 0.486 53.657 53.050 0.201 0.000 0.897 51 N CB -0.529 38.056 38.487 0.163 0.000 0.990 51 N HN 0.151 nan 8.380 nan 0.000 0.449 52 G N -0.658 108.237 108.800 0.158 0.000 2.547 52 G HA2 0.227 4.187 3.960 0.001 0.000 0.291 52 G HA3 0.227 4.187 3.960 0.001 0.000 0.291 52 G C 1.047 175.882 174.900 -0.108 0.000 1.211 52 G CA -0.530 44.621 45.100 0.085 0.000 0.950 52 G HN 0.072 nan 8.290 nan 0.000 0.504 53 V N 1.094 120.856 119.914 -0.253 0.000 2.548 53 V HA 0.033 4.153 4.120 0.001 0.000 0.249 53 V C 2.458 178.424 176.094 -0.214 0.000 1.055 53 V CA 2.831 64.808 62.300 -0.539 0.000 1.065 53 V CB -0.703 30.904 31.823 -0.359 0.000 0.681 53 V HN 0.803 nan 8.190 nan 0.000 0.462 54 G N 0.248 108.968 108.800 -0.133 0.000 2.434 54 G HA2 -0.131 3.830 3.960 0.001 0.000 0.214 54 G HA3 -0.131 3.830 3.960 0.001 0.000 0.214 54 G C -0.141 174.750 174.900 -0.016 0.000 1.202 54 G CA 1.064 46.136 45.100 -0.046 0.000 0.788 54 G HN 0.538 nan 8.290 nan 0.000 0.539 55 P HA -0.167 nan 4.420 nan 0.000 0.216 55 P C 1.294 178.620 177.300 0.045 0.000 1.153 55 P CA 1.170 64.281 63.100 0.019 0.000 0.858 55 P CB -0.116 31.610 31.700 0.044 0.000 0.789 56 W N 1.325 122.525 121.300 -0.167 0.000 2.355 56 W HA -0.158 4.503 4.660 0.000 0.000 0.309 56 W C 2.120 178.539 176.519 -0.167 0.000 1.206 56 W CA 1.763 58.993 57.345 -0.192 0.000 1.284 56 W CB -0.457 28.752 29.460 -0.420 0.000 1.145 56 W HN -0.180 nan 8.180 nan 0.000 0.502 57 K N -0.069 120.403 120.400 0.121 0.000 2.009 57 K HA -0.213 4.107 4.320 0.001 0.000 0.210 57 K C 2.008 178.530 176.600 -0.130 0.000 1.049 57 K CA 2.031 58.333 56.287 0.025 0.000 0.929 57 K CB -0.862 31.807 32.500 0.283 0.000 0.714 57 K HN 0.267 nan 8.250 nan 0.000 0.440 58 L N 0.471 121.692 121.223 -0.003 0.000 2.046 58 L HA -0.193 4.148 4.340 0.001 0.000 0.208 58 L C 2.705 179.506 176.870 -0.115 0.000 1.077 58 L CA 1.224 56.077 54.840 0.021 0.000 0.747 58 L CB -0.380 41.748 42.059 0.115 0.000 0.896 58 L HN 0.181 nan 8.230 nan 0.000 0.432 59 R N -0.759 119.622 120.500 -0.198 0.000 2.073 59 R HA -0.176 4.164 4.340 0.001 0.000 0.234 59 R C 2.503 178.545 176.300 -0.429 0.000 1.134 59 R CA 1.888 57.834 56.100 -0.255 0.000 0.952 59 R CB -0.521 29.632 30.300 -0.245 0.000 0.850 59 R HN 0.419 nan 8.270 nan 0.000 0.433 60 C N 0.584 119.435 119.300 -0.750 0.000 2.376 60 C HA -0.161 4.299 4.460 0.001 0.000 0.275 60 C C 2.600 177.059 174.990 -0.885 0.000 1.200 60 C CA 0.839 59.187 59.018 -1.116 0.000 1.756 60 C CB -0.999 25.583 27.740 -1.930 0.000 2.050 60 C HN 0.470 nan 8.230 nan 0.000 0.460 61 L N 0.877 121.751 121.223 -0.582 0.000 2.017 61 L HA -0.153 4.187 4.340 0.001 0.000 0.208 61 L C 2.887 179.705 176.870 -0.086 0.000 1.073 61 L CA 1.673 56.371 54.840 -0.236 0.000 0.745 61 L CB -0.863 41.197 42.059 0.000 0.000 0.894 61 L HN 0.362 nan 8.230 nan 0.000 0.432 62 A N -0.313 122.461 122.820 -0.077 0.000 1.865 62 A HA -0.295 4.025 4.320 0.001 0.000 0.217 62 A C 2.236 179.780 177.584 -0.067 0.000 1.191 62 A CA 1.950 53.982 52.037 -0.009 0.000 0.623 62 A CB -0.662 18.321 19.000 -0.028 0.000 0.826 62 A HN 0.493 nan 8.150 nan 0.000 0.444 63 Q N -1.106 118.595 119.800 -0.165 0.000 2.096 63 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 63 Q C 2.270 178.129 176.000 -0.235 0.000 0.982 63 Q CA 2.037 57.738 55.803 -0.170 0.000 0.850 63 Q CB -0.477 28.142 28.738 -0.198 0.000 0.901 63 Q HN 0.701 nan 8.270 nan 0.000 0.422 64 T N 0.547 114.877 114.554 -0.374 0.000 2.674 64 T HA -0.123 4.228 4.350 0.001 0.000 0.265 64 T C 1.471 175.750 174.700 -0.702 0.000 1.039 64 T CA 1.218 62.926 62.100 -0.654 0.000 1.150 64 T CB -0.392 67.998 68.868 -0.798 0.000 0.864 64 T HN 0.205 nan 8.240 nan 0.000 0.427 65 F N 1.493 121.177 119.950 -0.443 0.000 2.171 65 F HA 0.015 4.543 4.527 0.001 0.000 0.300 65 F C 2.679 178.257 175.800 -0.370 0.000 1.090 65 F CA 0.577 58.272 58.000 -0.508 0.000 1.293 65 F CB -0.414 38.266 39.000 -0.534 0.000 1.013 65 F HN 0.117 nan 8.300 nan 0.000 0.486 66 A N 0.081 122.877 122.820 -0.039 0.000 2.076 66 A HA -0.235 4.085 4.320 0.001 0.000 0.220 66 A C 2.222 179.796 177.584 -0.016 0.000 1.160 66 A CA 2.043 54.084 52.037 0.007 0.000 0.653 66 A CB -1.392 17.607 19.000 -0.001 0.000 0.801 66 A HN 0.457 nan 8.150 nan 0.000 0.455 67 T N -3.298 111.201 114.554 -0.092 0.000 2.915 67 T HA 0.213 4.563 4.350 0.001 0.000 0.269 67 T C 1.556 176.254 174.700 -0.004 0.000 1.071 67 T CA 1.324 63.396 62.100 -0.046 0.000 1.132 67 T CB -0.847 67.972 68.868 -0.081 0.000 0.878 67 T HN 1.810 nan 8.240 nan 0.000 0.479 68 G N 1.286 110.068 108.800 -0.029 0.000 2.273 68 G HA2 -0.243 3.717 3.960 0.001 0.000 0.280 68 G HA3 -0.243 3.717 3.960 0.001 0.000 0.280 68 G C 0.328 175.258 174.900 0.050 0.000 1.047 68 G CA 0.507 45.632 45.100 0.042 0.000 0.869 68 G HN 0.649 nan 8.290 nan 0.000 0.502 69 E N -1.608 118.600 120.200 0.014 0.000 2.465 69 E HA 0.184 4.535 4.350 0.001 0.000 0.209 69 E C 0.592 177.226 176.600 0.056 0.000 0.951 69 E CA 0.007 56.474 56.400 0.112 0.000 0.997 69 E CB 1.020 30.865 29.700 0.242 0.000 1.025 69 E HN 0.333 nan 8.360 nan 0.000 0.500 70 V N 2.612 122.431 119.914 -0.157 0.000 2.334 70 V HA 0.253 4.373 4.120 0.001 0.000 0.267 70 V C -0.171 176.046 176.094 0.206 0.000 1.040 70 V CA -0.242 61.982 62.300 -0.127 0.000 0.866 70 V CB 0.518 32.084 31.823 -0.427 0.000 1.019 70 V HN 0.186 nan 8.190 nan 0.000 0.468 71 S N 2.979 118.848 115.700 0.282 0.000 2.587 71 S HA 0.977 5.447 4.470 0.001 0.000 0.269 71 S C -0.418 174.084 174.600 -0.163 0.000 1.154 71 S CA -0.134 57.978 58.200 -0.145 0.000 0.824 71 S CB 2.086 65.249 63.200 -0.062 0.000 1.118 71 S HN 1.457 nan 8.310 nan 0.000 0.462 72 G N 0.532 108.952 108.800 -0.634 0.000 2.344 72 G HA2 0.392 4.352 3.960 0.001 0.000 0.282 72 G HA3 0.392 4.352 3.960 0.001 0.000 0.282 72 G C -0.397 174.403 174.900 -0.167 0.000 1.281 72 G CA -0.224 44.786 45.100 -0.149 0.000 0.877 72 G HN 0.770 nan 8.290 nan 0.000 0.494 73 R N -0.886 119.692 120.500 0.131 0.000 2.123 73 R HA 0.277 4.618 4.340 0.001 0.000 0.209 73 R C 1.211 177.694 176.300 0.304 0.000 1.078 73 R CA 1.622 57.807 56.100 0.142 0.000 1.028 73 R CB 0.028 30.381 30.300 0.089 0.000 0.939 73 R HN 0.763 nan 8.270 nan 0.000 0.463 74 T N -1.438 113.331 114.554 0.358 0.000 2.885 74 T HA 0.572 4.923 4.350 0.001 0.000 0.285 74 T C -0.677 174.091 174.700 0.115 0.000 1.019 74 T CA -0.800 61.440 62.100 0.233 0.000 1.010 74 T CB 1.994 70.928 68.868 0.111 0.000 1.022 74 T HN 0.098 nan 8.240 nan 0.000 0.466 75 L N 2.539 123.717 121.223 -0.075 0.000 2.445 75 L HA 0.747 5.088 4.340 0.001 0.000 0.262 75 L C -1.810 174.966 176.870 -0.156 0.000 0.974 75 L CA -1.232 53.425 54.840 -0.305 0.000 0.822 75 L CB 1.778 43.428 42.059 -0.682 0.000 1.339 75 L HN 0.795 nan 8.230 nan 0.000 0.409 76 I N 2.910 123.396 120.570 -0.140 0.000 2.436 76 I HA 0.310 4.480 4.170 0.001 0.000 0.289 76 I C -1.213 174.842 176.117 -0.104 0.000 1.010 76 I CA -0.541 60.702 61.300 -0.094 0.000 1.098 76 I CB 1.897 39.861 38.000 -0.061 0.000 1.266 76 I HN 0.498 nan 8.210 nan 0.000 0.434 77 D N 7.504 127.843 120.400 -0.102 0.000 2.396 77 D HA 0.277 4.917 4.640 0.001 0.000 0.225 77 D C -0.379 175.861 176.300 -0.100 0.000 1.121 77 D CA -0.343 53.589 54.000 -0.114 0.000 0.853 77 D CB 0.788 41.506 40.800 -0.136 0.000 1.043 77 D HN 0.146 nan 8.370 nan 0.000 0.500 78 I N 3.370 123.882 120.570 -0.097 0.000 2.379 78 I HA 0.296 4.467 4.170 0.001 0.000 0.290 78 I C 1.463 177.520 176.117 -0.100 0.000 1.063 78 I CA -0.231 61.014 61.300 -0.092 0.000 1.351 78 I CB 0.175 38.122 38.000 -0.089 0.000 1.410 78 I HN 0.746 nan 8.210 nan 0.000 0.505 79 G N 4.484 113.223 108.800 -0.101 0.000 2.341 79 G HA2 -0.239 3.721 3.960 0.001 0.000 0.278 79 G HA3 -0.239 3.721 3.960 0.001 0.000 0.278 79 G C 0.852 175.691 174.900 -0.101 0.000 1.111 79 G CA 0.326 45.359 45.100 -0.112 0.000 0.982 79 G HN 0.587 nan 8.290 nan 0.000 0.502 80 S N -0.447 115.190 115.700 -0.104 0.000 2.399 80 S HA 0.256 4.726 4.470 0.001 0.000 0.231 80 S C 2.506 177.050 174.600 -0.093 0.000 1.022 80 S CA 1.553 59.682 58.200 -0.118 0.000 0.983 80 S CB -0.417 62.711 63.200 -0.119 0.000 0.803 80 S HN 2.407 nan 8.310 nan 0.000 0.480 81 G N 1.773 110.518 108.800 -0.091 0.000 2.582 81 G HA2 -0.268 3.692 3.960 0.001 0.000 0.288 81 G HA3 -0.268 3.692 3.960 0.001 0.000 0.288 81 G C -2.519 172.381 174.900 0.001 0.000 1.247 81 G CA 0.204 45.262 45.100 -0.071 0.000 0.972 81 G HN 0.388 nan 8.290 nan 0.000 0.557 82 P HA 0.264 nan 4.420 nan 0.000 0.259 82 P C 0.222 177.570 177.300 0.081 0.000 1.530 82 P CA 1.069 64.233 63.100 0.106 0.000 1.022 82 P CB 0.240 32.038 31.700 0.164 0.000 1.514 83 T N -3.462 111.049 114.554 -0.072 0.000 2.908 83 T HA 0.470 4.820 4.350 0.001 0.000 0.290 83 T C 0.702 174.985 174.700 -0.694 0.000 1.034 83 T CA -0.613 61.273 62.100 -0.358 0.000 1.010 83 T CB 2.081 70.769 68.868 -0.301 0.000 1.068 83 T HN -0.154 nan 8.240 nan 0.000 0.481 84 V N -0.344 118.785 119.914 -1.309 0.000 3.562 84 V HA 0.189 4.310 4.120 0.001 0.000 0.270 84 V C 1.928 177.464 176.094 -0.930 0.000 1.418 84 V CA 0.543 62.200 62.300 -1.072 0.000 1.033 84 V CB -1.577 29.451 31.823 -1.325 0.000 0.820 84 V HN 0.940 nan 8.190 nan 0.000 0.441 85 Y N 3.289 122.919 120.300 -1.118 0.000 2.228 85 Y HA -0.246 4.305 4.550 0.001 0.000 0.285 85 Y C 2.367 178.105 175.900 -0.270 0.000 1.178 85 Y CA 2.061 59.805 58.100 -0.593 0.000 1.202 85 Y CB -0.950 37.188 38.460 -0.537 0.000 0.974 85 Y HN 0.458 nan 8.280 nan 0.000 0.527 86 Q N 1.196 120.291 119.800 -1.174 0.000 2.500 86 Q HA -0.067 4.274 4.340 0.001 0.000 0.213 86 Q C 1.291 177.109 176.000 -0.303 0.000 0.974 86 Q CA 1.467 56.833 55.803 -0.730 0.000 0.918 86 Q CB -0.474 27.808 28.738 -0.760 0.000 0.980 86 Q HN 0.740 nan 8.270 nan 0.000 0.505 87 L N -0.208 120.840 121.223 -0.291 0.000 2.766 87 L HA 0.197 4.537 4.340 0.001 0.000 0.242 87 L C 1.922 178.727 176.870 -0.109 0.000 1.136 87 L CA -0.197 54.540 54.840 -0.171 0.000 0.933 87 L CB 0.025 41.975 42.059 -0.180 0.000 1.241 87 L HN 0.022 nan 8.230 nan 0.000 0.522 88 L N -0.380 120.798 121.223 -0.075 0.000 2.012 88 L HA -0.207 4.133 4.340 0.001 0.000 0.210 88 L C 2.479 179.350 176.870 0.000 0.000 1.073 88 L CA 1.447 56.288 54.840 0.002 0.000 0.748 88 L CB -0.377 41.725 42.059 0.072 0.000 0.891 88 L HN 0.214 nan 8.230 nan 0.000 0.431 89 S N -0.865 114.828 115.700 -0.011 0.000 2.446 89 S HA 0.054 4.524 4.470 0.001 0.000 0.225 89 S C 2.097 176.513 174.600 -0.307 0.000 1.016 89 S CA 0.736 58.912 58.200 -0.040 0.000 0.943 89 S CB 0.062 63.315 63.200 0.088 0.000 0.786 89 S HN 0.446 nan 8.310 nan 0.000 0.508 90 A N 1.178 123.720 122.820 -0.463 0.000 1.930 90 A HA -0.147 4.174 4.320 0.001 0.000 0.217 90 A C 2.422 179.826 177.584 -0.299 0.000 1.175 90 A CA 1.534 53.044 52.037 -0.879 0.000 0.627 90 A CB -1.379 17.381 19.000 -0.400 0.000 0.815 90 A HN 0.800 nan 8.150 nan 0.000 0.443 91 C N 0.027 119.249 119.300 -0.130 0.000 2.409 91 C HA -0.007 4.453 4.460 0.001 0.000 0.288 91 C C 2.575 177.552 174.990 -0.021 0.000 1.395 91 C CA 0.880 59.883 59.018 -0.026 0.000 1.792 91 C CB -1.927 25.811 27.740 -0.004 0.000 1.847 91 C HN 0.673 nan 8.230 nan 0.000 0.534 92 S N -1.046 114.617 115.700 -0.062 0.000 2.575 92 S HA 0.085 4.555 4.470 0.001 0.000 0.215 92 S C 0.908 175.282 174.600 -0.376 0.000 0.966 92 S CA 0.526 58.614 58.200 -0.186 0.000 0.911 92 S CB -0.772 62.291 63.200 -0.228 0.000 0.780 92 S HN 0.821 nan 8.310 nan 0.000 0.514 93 H N -0.537 118.441 119.070 -0.153 0.000 2.986 93 H HA 0.489 5.045 4.556 0.001 0.000 0.267 93 H C -0.978 174.018 175.328 -0.554 0.000 1.072 93 H CA -0.220 55.655 56.048 -0.288 0.000 1.202 93 H CB 0.430 30.028 29.762 -0.273 0.000 1.535 93 H HN 0.365 nan 8.280 nan 0.000 0.522 94 F N 0.682 120.635 119.950 0.005 0.000 2.562 94 F HA 0.204 4.731 4.527 0.000 0.000 0.319 94 F C 0.917 176.709 175.800 -0.013 0.000 1.154 94 F CA -0.995 57.012 58.000 0.012 0.000 0.931 94 F CB 1.830 40.845 39.000 0.025 0.000 1.198 94 F HN 0.096 nan 8.300 nan 0.000 0.444 95 E N -0.074 120.197 120.200 0.119 0.000 2.170 95 E HA -0.067 4.283 4.350 0.001 0.000 0.191 95 E C -0.332 176.314 176.600 0.077 0.000 0.981 95 E CA 0.609 57.048 56.400 0.065 0.000 0.830 95 E CB 0.236 29.952 29.700 0.026 0.000 0.775 95 E HN 0.560 nan 8.360 nan 0.000 0.470 96 D N 0.816 121.280 120.400 0.107 0.000 2.427 96 D HA 0.303 4.944 4.640 0.001 0.000 0.226 96 D C -1.088 175.256 176.300 0.073 0.000 1.076 96 D CA -0.359 53.687 54.000 0.077 0.000 0.849 96 D CB 0.693 41.535 40.800 0.069 0.000 1.052 96 D HN 0.060 nan 8.370 nan 0.000 0.515 97 I N 3.144 123.739 120.570 0.042 0.000 2.433 97 I HA 0.309 4.479 4.170 0.001 0.000 0.292 97 I C -0.209 175.905 176.117 -0.006 0.000 1.001 97 I CA -0.654 60.651 61.300 0.008 0.000 1.119 97 I CB 2.152 40.153 38.000 0.002 0.000 1.289 97 I HN 0.262 nan 8.210 nan 0.000 0.438 98 T N 7.065 121.603 114.554 -0.027 0.000 2.792 98 T HA 0.594 4.944 4.350 0.001 0.000 0.280 98 T C -0.227 174.446 174.700 -0.045 0.000 0.990 98 T CA -0.581 61.503 62.100 -0.027 0.000 0.960 98 T CB 1.365 70.219 68.868 -0.024 0.000 0.939 98 T HN 0.382 nan 8.240 nan 0.000 0.439 99 M N 2.692 122.269 119.600 -0.038 0.000 2.578 99 M HA 0.635 5.115 4.480 0.001 0.000 0.321 99 M C 0.172 176.445 176.300 -0.045 0.000 1.182 99 M CA -0.790 54.478 55.300 -0.053 0.000 0.965 99 M CB 2.275 34.844 32.600 -0.051 0.000 1.694 99 M HN 0.768 nan 8.290 nan 0.000 0.461 100 T N -1.699 112.820 114.554 -0.057 0.000 2.883 100 T HA 0.791 5.141 4.350 0.001 0.000 0.301 100 T C -1.546 173.120 174.700 -0.057 0.000 1.158 100 T CA -0.715 61.355 62.100 -0.049 0.000 1.007 100 T CB 2.647 71.485 68.868 -0.049 0.000 1.186 100 T HN 0.732 nan 8.240 nan 0.000 0.499 101 D N -0.853 119.519 120.400 -0.046 0.000 2.671 101 D HA 0.431 5.072 4.640 0.001 0.000 0.273 101 D C -0.318 175.979 176.300 -0.004 0.000 1.264 101 D CA -0.664 53.306 54.000 -0.049 0.000 0.788 101 D CB 1.322 42.081 40.800 -0.067 0.000 1.324 101 D HN 0.378 nan 8.370 nan 0.000 0.424 102 F N 0.921 120.751 119.950 -0.200 0.000 2.149 102 F HA 0.375 4.903 4.527 0.001 0.000 0.294 102 F C 0.312 176.034 175.800 -0.130 0.000 1.095 102 F CA 0.837 58.727 58.000 -0.184 0.000 1.276 102 F CB 0.165 38.999 39.000 -0.276 0.000 1.023 102 F HN 0.242 nan 8.300 nan 0.000 0.480 103 L N 0.878 122.052 121.223 -0.083 0.000 2.350 103 L HA 0.174 4.515 4.340 0.001 0.000 0.275 103 L C 1.452 178.280 176.870 -0.070 0.000 1.099 103 L CA -0.297 54.481 54.840 -0.103 0.000 0.808 103 L CB 1.362 43.419 42.059 -0.003 0.000 1.149 103 L HN 0.018 nan 8.230 nan 0.000 0.442 104 E N 2.334 122.493 120.200 -0.069 0.000 2.077 104 E HA -0.183 4.167 4.350 0.001 0.000 0.193 104 E C 1.647 178.259 176.600 0.020 0.000 0.989 104 E CA 1.863 58.245 56.400 -0.030 0.000 0.800 104 E CB -0.028 29.653 29.700 -0.032 0.000 0.746 104 E HN 0.545 nan 8.360 nan 0.000 0.452 105 V N -0.358 119.588 119.914 0.052 0.000 2.453 105 V HA -0.315 3.805 4.120 0.001 0.000 0.252 105 V C 1.785 177.946 176.094 0.111 0.000 1.068 105 V CA 2.356 64.713 62.300 0.094 0.000 1.070 105 V CB -1.128 30.776 31.823 0.135 0.000 0.664 105 V HN 0.230 nan 8.190 nan 0.000 0.461 106 N N 0.374 119.136 118.700 0.103 0.000 2.171 106 N HA -0.058 4.683 4.740 0.001 0.000 0.184 106 N C 2.082 177.635 175.510 0.072 0.000 1.021 106 N CA 1.258 54.367 53.050 0.100 0.000 0.854 106 N CB -0.216 38.301 38.487 0.050 0.000 0.994 106 N HN 0.474 nan 8.380 nan 0.000 0.426 107 R N 0.996 121.521 120.500 0.042 0.000 2.096 107 R HA -0.112 4.228 4.340 0.001 0.000 0.235 107 R C 2.037 178.375 176.300 0.064 0.000 1.127 107 R CA 1.135 57.257 56.100 0.038 0.000 0.968 107 R CB -0.242 30.064 30.300 0.011 0.000 0.861 107 R HN 0.424 nan 8.270 nan 0.000 0.440 108 Q N 0.191 120.031 119.800 0.066 0.000 2.119 108 Q HA -0.192 4.149 4.340 0.001 0.000 0.201 108 Q C 1.906 177.973 176.000 0.112 0.000 0.972 108 Q CA 1.266 57.116 55.803 0.079 0.000 0.847 108 Q CB 0.021 28.800 28.738 0.069 0.000 0.903 108 Q HN 0.188 nan 8.270 nan 0.000 0.433 109 E N 0.901 121.176 120.200 0.125 0.000 2.106 109 E HA -0.103 4.247 4.350 0.001 0.000 0.192 109 E C 1.730 178.456 176.600 0.209 0.000 0.984 109 E CA 0.796 57.293 56.400 0.163 0.000 0.806 109 E CB -0.105 29.688 29.700 0.155 0.000 0.750 109 E HN 0.271 nan 8.360 nan 0.000 0.458 110 L N -0.560 120.767 121.223 0.172 0.000 2.027 110 L HA -0.069 4.272 4.340 0.001 0.000 0.206 110 L C 2.439 179.455 176.870 0.243 0.000 1.074 110 L CA 1.278 56.237 54.840 0.198 0.000 0.745 110 L CB -0.957 41.168 42.059 0.109 0.000 0.898 110 L HN 0.335 nan 8.230 nan 0.000 0.433 111 G N -0.290 108.610 108.800 0.166 0.000 2.491 111 G HA2 -0.305 3.655 3.960 0.001 0.000 0.218 111 G HA3 -0.305 3.655 3.960 0.001 0.000 0.218 111 G C 1.707 176.706 174.900 0.164 0.000 1.180 111 G CA 0.676 45.859 45.100 0.139 0.000 0.774 111 G HN 0.258 nan 8.290 nan 0.000 0.562 112 R N -1.263 119.347 120.500 0.183 0.000 2.139 112 R HA -0.163 4.177 4.340 0.001 0.000 0.243 112 R C 2.250 178.699 176.300 0.248 0.000 1.145 112 R CA 1.616 57.828 56.100 0.187 0.000 0.976 112 R CB -0.315 30.099 30.300 0.191 0.000 0.866 112 R HN 0.627 nan 8.270 nan 0.000 0.449 113 W N 0.393 121.786 121.300 0.154 0.000 2.539 113 W HA 0.061 4.722 4.660 0.001 0.000 0.281 113 W C 1.518 178.123 176.519 0.143 0.000 1.220 113 W CA 0.391 57.852 57.345 0.192 0.000 1.332 113 W CB -0.072 29.576 29.460 0.313 0.000 1.095 113 W HN -0.088 nan 8.180 nan 0.000 0.571 114 L N 0.648 122.044 121.223 0.289 0.000 2.046 114 L HA -0.231 4.110 4.340 0.001 0.000 0.208 114 L C 1.986 178.805 176.870 -0.086 0.000 1.077 114 L CA 1.165 56.056 54.840 0.083 0.000 0.747 114 L CB -0.677 41.481 42.059 0.165 0.000 0.896 114 L HN 0.023 nan 8.230 nan 0.000 0.432 115 Q N 0.009 119.793 119.800 -0.027 0.000 2.246 115 Q HA 0.049 4.390 4.340 0.001 0.000 0.202 115 Q C -0.122 175.835 176.000 -0.071 0.000 0.883 115 Q CA 0.023 55.801 55.803 -0.042 0.000 0.952 115 Q CB 0.319 29.059 28.738 0.003 0.000 1.078 115 Q HN 0.481 nan 8.270 nan 0.000 0.493 116 E N 0.694 120.812 120.200 -0.137 0.000 2.440 116 E HA -0.222 4.129 4.350 0.001 0.000 0.246 116 E C -0.596 175.983 176.600 -0.035 0.000 1.165 116 E CA 0.524 56.843 56.400 -0.134 0.000 0.726 116 E CB -1.394 28.219 29.700 -0.146 0.000 1.271 116 E HN 0.532 nan 8.360 nan 0.000 0.397 117 E N 0.428 120.634 120.200 0.010 0.000 2.421 117 E HA 0.219 4.570 4.350 0.001 0.000 0.253 117 E C -2.166 174.464 176.600 0.050 0.000 1.277 117 E CA -1.754 54.666 56.400 0.034 0.000 0.968 117 E CB 0.204 29.935 29.700 0.053 0.000 1.040 117 E HN -0.041 nan 8.360 nan 0.000 0.512 118 P HA 0.075 nan 4.420 nan 0.000 0.271 118 P C 0.073 177.417 177.300 0.073 0.000 1.220 118 P CA 0.619 63.750 63.100 0.052 0.000 0.768 118 P CB 0.468 32.193 31.700 0.042 0.000 0.848 119 G N 1.930 110.776 108.800 0.077 0.000 2.147 119 G HA2 -0.102 3.858 3.960 0.001 0.000 0.244 119 G HA3 -0.102 3.858 3.960 0.001 0.000 0.244 119 G C 0.437 175.422 174.900 0.141 0.000 1.005 119 G CA -0.115 45.041 45.100 0.092 0.000 0.713 119 G HN 0.826 nan 8.290 nan 0.000 0.515 120 A N -0.556 122.363 122.820 0.165 0.000 2.406 120 A HA 0.647 4.967 4.320 0.001 0.000 0.243 120 A C 0.208 177.960 177.584 0.281 0.000 1.082 120 A CA -0.027 52.176 52.037 0.277 0.000 0.786 120 A CB 0.416 19.604 19.000 0.313 0.000 1.029 120 A HN 1.344 nan 8.150 nan 0.000 0.495 121 F N 1.239 121.291 119.950 0.170 0.000 2.418 121 F HA 0.332 4.859 4.527 0.000 0.000 0.341 121 F C 0.582 176.332 175.800 -0.083 0.000 1.120 121 F CA -0.465 57.489 58.000 -0.076 0.000 1.232 121 F CB 0.664 39.479 39.000 -0.308 0.000 1.175 121 F HN 0.598 nan 8.300 nan 0.000 0.569 122 N N 5.045 123.159 118.700 -0.978 0.000 2.469 122 N HA 0.064 4.804 4.740 0.001 0.000 0.239 122 N C -0.467 174.649 175.510 -0.657 0.000 1.053 122 N CA -0.203 52.508 53.050 -0.565 0.000 0.937 122 N CB -0.003 38.218 38.487 -0.444 0.000 1.163 122 N HN 0.689 nan 8.380 nan 0.000 0.509 123 W N 1.691 123.016 121.300 0.042 0.000 3.290 123 W HA 0.066 4.726 4.660 0.000 0.000 0.287 123 W C 2.122 178.729 176.519 0.146 0.000 1.288 123 W CA -0.151 57.252 57.345 0.096 0.000 1.725 123 W CB 0.176 29.567 29.460 -0.116 0.000 1.103 123 W HN 0.626 nan 8.180 nan 0.000 0.670 124 S N 0.117 115.908 115.700 0.151 0.000 2.400 124 S HA -0.250 4.221 4.470 0.001 0.000 0.232 124 S C 1.860 176.289 174.600 -0.284 0.000 1.025 124 S CA 1.079 59.142 58.200 -0.228 0.000 0.993 124 S CB -0.328 62.460 63.200 -0.686 0.000 0.808 124 S HN 0.065 nan 8.310 nan 0.000 0.478 125 M N 0.413 119.932 119.600 -0.135 0.000 2.159 125 M HA 0.017 4.498 4.480 0.001 0.000 0.263 125 M C 1.919 178.170 176.300 -0.080 0.000 1.063 125 M CA 1.331 56.537 55.300 -0.157 0.000 1.110 125 M CB -1.614 30.852 32.600 -0.224 0.000 1.374 125 M HN 0.404 nan 8.290 nan 0.000 0.411 126 Y N 0.273 120.631 120.300 0.097 0.000 2.220 126 Y HA -0.074 4.477 4.550 0.001 0.000 0.291 126 Y C 2.740 178.748 175.900 0.181 0.000 1.129 126 Y CA 1.394 59.602 58.100 0.180 0.000 1.161 126 Y CB -0.849 37.809 38.460 0.330 0.000 0.997 126 Y HN 0.225 nan 8.280 nan 0.000 0.522 127 S N 0.068 115.965 115.700 0.328 0.000 2.359 127 S HA -0.286 4.185 4.470 0.001 0.000 0.224 127 S C 1.892 176.641 174.600 0.248 0.000 1.035 127 S CA 1.675 60.060 58.200 0.308 0.000 1.018 127 S CB -0.510 62.947 63.200 0.429 0.000 0.876 127 S HN 0.515 nan 8.310 nan 0.000 0.448 128 Q N 0.222 120.076 119.800 0.090 0.000 2.061 128 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 128 Q C 2.133 178.198 176.000 0.107 0.000 0.984 128 Q CA 1.505 57.347 55.803 0.065 0.000 0.846 128 Q CB -0.278 28.389 28.738 -0.119 0.000 0.902 128 Q HN 0.656 nan 8.270 nan 0.000 0.421 129 H N -0.614 118.460 119.070 0.006 0.000 2.389 129 H HA -0.030 4.526 4.556 0.000 0.000 0.299 129 H C 2.079 177.435 175.328 0.047 0.000 1.081 129 H CA 0.991 57.042 56.048 0.006 0.000 1.345 129 H CB 0.180 29.914 29.762 -0.046 0.000 1.393 129 H HN 0.330 nan 8.280 nan 0.000 0.520 130 A N 0.512 123.446 122.820 0.191 0.000 1.883 130 A HA -0.185 4.135 4.320 0.001 0.000 0.217 130 A C 2.756 180.399 177.584 0.098 0.000 1.186 130 A CA 1.540 53.661 52.037 0.140 0.000 0.624 130 A CB -1.104 17.991 19.000 0.158 0.000 0.822 130 A HN 0.502 nan 8.150 nan 0.000 0.444 131 C N -1.411 117.959 119.300 0.117 0.000 2.429 131 C HA -0.069 4.391 4.460 0.001 0.000 0.277 131 C C 2.501 177.515 174.990 0.041 0.000 1.262 131 C CA 1.025 60.100 59.018 0.095 0.000 1.733 131 C CB -1.480 26.348 27.740 0.146 0.000 2.010 131 C HN 0.610 nan 8.230 nan 0.000 0.483 132 L N 0.860 122.082 121.223 -0.003 0.000 1.989 132 L HA -0.129 4.211 4.340 0.001 0.000 0.211 132 L C 2.267 179.109 176.870 -0.048 0.000 1.071 132 L CA 1.900 56.697 54.840 -0.072 0.000 0.749 132 L CB -0.757 41.160 42.059 -0.238 0.000 0.890 132 L HN 0.324 nan 8.230 nan 0.000 0.431 133 I N -0.886 119.667 120.570 -0.030 0.000 2.179 133 I HA -0.283 3.888 4.170 0.001 0.000 0.242 133 I C 2.193 178.311 176.117 0.001 0.000 1.088 133 I CA 1.321 62.614 61.300 -0.012 0.000 1.357 133 I CB -0.421 37.583 38.000 0.007 0.000 1.051 133 I HN 0.337 nan 8.210 nan 0.000 0.409 134 E N 0.968 121.180 120.200 0.020 0.000 2.338 134 E HA -0.042 4.309 4.350 0.001 0.000 0.197 134 E C 1.296 177.908 176.600 0.019 0.000 1.007 134 E CA 0.564 56.981 56.400 0.027 0.000 0.849 134 E CB -0.223 29.504 29.700 0.046 0.000 0.774 134 E HN 0.587 nan 8.360 nan 0.000 0.506 135 G N 2.237 111.044 108.800 0.012 0.000 2.393 135 G HA2 -0.321 3.640 3.960 0.001 0.000 0.299 135 G HA3 -0.321 3.640 3.960 0.001 0.000 0.299 135 G C 0.230 175.137 174.900 0.011 0.000 0.990 135 G CA 0.807 45.911 45.100 0.007 0.000 1.118 135 G HN 0.275 nan 8.290 nan 0.000 0.513 136 K N -0.378 120.031 120.400 0.015 0.000 2.478 136 K HA 0.436 4.757 4.320 0.001 0.000 0.205 136 K C 1.765 178.372 176.600 0.011 0.000 1.033 136 K CA -0.003 56.291 56.287 0.011 0.000 1.091 136 K CB 0.793 33.299 32.500 0.010 0.000 0.844 136 K HN 1.197 nan 8.250 nan 0.000 0.507 137 G N 2.343 111.151 108.800 0.015 0.000 2.180 137 G HA2 -0.372 3.589 3.960 0.001 0.000 0.263 137 G HA3 -0.372 3.589 3.960 0.001 0.000 0.263 137 G C -0.040 174.872 174.900 0.020 0.000 0.989 137 G CA 0.715 45.824 45.100 0.016 0.000 0.692 137 G HN 0.528 nan 8.290 nan 0.000 0.526 138 E N 0.316 120.532 120.200 0.026 0.000 2.392 138 E HA 0.364 4.715 4.350 0.001 0.000 0.264 138 E C 1.368 177.998 176.600 0.050 0.000 1.024 138 E CA -0.293 56.124 56.400 0.028 0.000 0.903 138 E CB 0.220 29.939 29.700 0.033 0.000 0.963 138 E HN 0.706 nan 8.360 nan 0.000 0.432 139 C N 5.211 124.523 119.300 0.019 0.000 2.443 139 C HA 0.374 4.834 4.460 0.001 0.000 0.369 139 C C 1.674 176.691 174.990 0.044 0.000 1.241 139 C CA -0.698 58.326 59.018 0.009 0.000 2.413 139 C CB -0.165 27.513 27.740 -0.104 0.000 2.451 139 C HN 1.065 nan 8.230 nan 0.000 0.595 140 W N 0.957 122.290 121.300 0.055 0.000 2.584 140 W HA 0.055 4.715 4.660 0.001 0.000 0.264 140 W C 1.301 177.876 176.519 0.093 0.000 1.264 140 W CA 0.808 58.205 57.345 0.086 0.000 1.306 140 W CB -1.006 28.520 29.460 0.110 0.000 1.110 140 W HN 0.754 nan 8.180 nan 0.000 0.606 141 Q N 1.363 120.819 119.800 -0.573 0.000 2.172 141 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 141 Q C 1.571 177.479 176.000 -0.154 0.000 0.964 141 Q CA 1.981 57.505 55.803 -0.465 0.000 0.855 141 Q CB -0.465 27.878 28.738 -0.657 0.000 0.918 141 Q HN 0.109 nan 8.270 nan 0.000 0.444 142 D N -0.004 120.327 120.400 -0.114 0.000 2.178 142 D HA -0.126 4.515 4.640 0.001 0.000 0.202 142 D C 1.607 177.918 176.300 0.019 0.000 0.974 142 D CA 0.931 54.902 54.000 -0.048 0.000 0.841 142 D CB 0.031 40.805 40.800 -0.044 0.000 0.953 142 D HN 0.026 nan 8.370 nan 0.000 0.478 143 K N 1.223 121.671 120.400 0.081 0.000 2.031 143 K HA -0.054 4.266 4.320 0.001 0.000 0.205 143 K C 1.735 178.442 176.600 0.178 0.000 1.049 143 K CA 1.155 57.523 56.287 0.135 0.000 0.939 143 K CB -0.052 32.568 32.500 0.200 0.000 0.717 143 K HN 0.073 nan 8.250 nan 0.000 0.438 144 E N -0.026 120.323 120.200 0.247 0.000 2.077 144 E HA -0.180 4.171 4.350 0.001 0.000 0.193 144 E C 2.234 178.909 176.600 0.125 0.000 0.989 144 E CA 0.807 57.389 56.400 0.303 0.000 0.800 144 E CB -0.128 29.799 29.700 0.378 0.000 0.746 144 E HN 0.245 nan 8.360 nan 0.000 0.452 145 R N 1.074 121.600 120.500 0.044 0.000 2.083 145 R HA -0.209 4.131 4.340 0.001 0.000 0.237 145 R C 2.450 178.756 176.300 0.009 0.000 1.137 145 R CA 1.798 57.891 56.100 -0.012 0.000 0.951 145 R CB -0.105 30.172 30.300 -0.039 0.000 0.851 145 R HN 0.175 nan 8.270 nan 0.000 0.434 146 Q N 0.144 119.960 119.800 0.028 0.000 2.119 146 Q HA -0.174 4.167 4.340 0.001 0.000 0.201 146 Q C 2.111 178.138 176.000 0.046 0.000 0.972 146 Q CA 1.310 57.127 55.803 0.023 0.000 0.847 146 Q CB -0.011 28.736 28.738 0.014 0.000 0.903 146 Q HN 0.263 nan 8.270 nan 0.000 0.433 147 L N 0.877 122.154 121.223 0.091 0.000 1.988 147 L HA -0.153 4.187 4.340 0.001 0.000 0.207 147 L C 2.237 179.183 176.870 0.127 0.000 1.071 147 L CA 1.777 56.691 54.840 0.123 0.000 0.744 147 L CB -0.532 41.651 42.059 0.207 0.000 0.893 147 L HN 0.085 nan 8.230 nan 0.000 0.433 148 R N -0.373 120.202 120.500 0.126 0.000 2.133 148 R HA -0.227 4.113 4.340 0.001 0.000 0.247 148 R C 2.164 178.481 176.300 0.028 0.000 1.151 148 R CA 1.545 57.675 56.100 0.050 0.000 0.971 148 R CB -0.761 29.479 30.300 -0.101 0.000 0.866 148 R HN 0.609 nan 8.270 nan 0.000 0.447 149 A N 0.989 123.819 122.820 0.017 0.000 1.872 149 A HA -0.109 4.212 4.320 0.001 0.000 0.214 149 A C 2.016 179.612 177.584 0.020 0.000 1.187 149 A CA 0.973 53.015 52.037 0.008 0.000 0.614 149 A CB -0.263 18.736 19.000 -0.002 0.000 0.826 149 A HN 0.199 nan 8.150 nan 0.000 0.442 150 R N -0.493 120.024 120.500 0.029 0.000 2.235 150 R HA 0.050 4.390 4.340 0.001 0.000 0.213 150 R C -0.215 176.106 176.300 0.035 0.000 1.059 150 R CA 0.256 56.374 56.100 0.031 0.000 0.997 150 R CB -0.278 30.043 30.300 0.035 0.000 0.884 150 R HN 0.305 nan 8.270 nan 0.000 0.462 151 V N 3.033 122.971 119.914 0.040 0.000 2.397 151 V HA 0.002 4.123 4.120 0.001 0.000 0.262 151 V C 0.908 177.020 176.094 0.030 0.000 1.047 151 V CA 0.359 62.681 62.300 0.037 0.000 1.003 151 V CB 1.128 32.987 31.823 0.059 0.000 1.037 151 V HN 0.117 nan 8.190 nan 0.000 0.480 152 K N 4.704 125.117 120.400 0.022 0.000 2.166 152 K HA 0.144 4.464 4.320 0.001 0.000 0.201 152 K C 0.788 177.397 176.600 0.016 0.000 1.052 152 K CA 0.748 57.045 56.287 0.018 0.000 0.969 152 K CB 0.198 32.708 32.500 0.017 0.000 0.761 152 K HN 0.764 nan 8.250 nan 0.000 0.459 153 R N -0.593 119.915 120.500 0.013 0.000 2.643 153 R HA 0.443 4.783 4.340 0.001 0.000 0.269 153 R C -1.364 174.939 176.300 0.006 0.000 1.037 153 R CA -0.662 55.443 56.100 0.010 0.000 0.894 153 R CB 1.296 31.599 30.300 0.004 0.000 1.238 153 R HN -0.250 nan 8.270 nan 0.000 0.459 154 V N 3.953 123.872 119.914 0.008 0.000 2.357 154 V HA 0.444 4.564 4.120 0.001 0.000 0.284 154 V C 0.013 176.103 176.094 -0.007 0.000 1.018 154 V CA -0.693 61.608 62.300 0.003 0.000 0.841 154 V CB 1.160 32.993 31.823 0.017 0.000 0.991 154 V HN 0.549 nan 8.190 nan 0.000 0.437 155 L N 6.800 128.013 121.223 -0.017 0.000 2.330 155 L HA 0.651 4.991 4.340 0.001 0.000 0.271 155 L C -2.331 174.521 176.870 -0.030 0.000 1.013 155 L CA -2.020 52.807 54.840 -0.022 0.000 0.816 155 L CB 2.766 44.812 42.059 -0.021 0.000 1.287 155 L HN 0.368 nan 8.230 nan 0.000 0.435 156 P HA 0.377 nan 4.420 nan 0.000 0.276 156 P C -0.989 176.295 177.300 -0.028 0.000 1.252 156 P CA -0.254 62.815 63.100 -0.052 0.000 0.802 156 P CB 2.289 33.941 31.700 -0.079 0.000 1.035 157 I N 0.114 120.687 120.570 0.004 0.000 2.800 157 I HA 0.286 4.456 4.170 0.001 0.000 0.294 157 I C -2.168 174.038 176.117 0.149 0.000 1.538 157 I CA -0.543 60.777 61.300 0.034 0.000 1.010 157 I CB 2.573 40.567 38.000 -0.010 0.000 1.381 157 I HN 0.230 nan 8.210 nan 0.000 0.462 158 D N 5.554 126.006 120.400 0.087 0.000 2.575 158 D HA 0.267 4.907 4.640 0.001 0.000 0.250 158 D C 0.578 176.806 176.300 -0.120 0.000 1.279 158 D CA -0.395 53.636 54.000 0.052 0.000 0.925 158 D CB 2.161 43.088 40.800 0.213 0.000 1.261 158 D HN 0.352 nan 8.370 nan 0.000 0.567 159 V N 2.577 122.324 119.914 -0.279 0.000 2.809 159 V HA -0.094 4.027 4.120 0.001 0.000 0.256 159 V C 1.749 177.736 176.094 -0.177 0.000 1.080 159 V CA 1.079 63.236 62.300 -0.237 0.000 1.102 159 V CB -0.780 30.879 31.823 -0.274 0.000 0.705 159 V HN 0.542 nan 8.190 nan 0.000 0.475 160 H N 0.341 119.371 119.070 -0.067 0.000 2.389 160 H HA 0.072 4.628 4.556 0.001 0.000 0.299 160 H C 0.997 176.121 175.328 -0.340 0.000 1.081 160 H CA 1.032 57.039 56.048 -0.068 0.000 1.345 160 H CB -0.275 29.456 29.762 -0.050 0.000 1.393 160 H HN 0.504 nan 8.280 nan 0.000 0.520 161 Q N 1.580 121.277 119.800 -0.172 0.000 2.315 161 Q HA -0.003 4.338 4.340 0.001 0.000 0.289 161 Q C -1.603 174.073 176.000 -0.540 0.000 1.044 161 Q CA -1.265 54.385 55.803 -0.255 0.000 0.920 161 Q CB 0.266 28.940 28.738 -0.106 0.000 1.214 161 Q HN 0.247 nan 8.270 nan 0.000 0.392 162 P HA -0.084 nan 4.420 nan 0.000 0.223 162 P C -0.130 177.104 177.300 -0.110 0.000 1.151 162 P CA 1.175 64.085 63.100 -0.317 0.000 0.787 162 P CB 0.500 32.151 31.700 -0.081 0.000 0.788 163 Q N -0.491 119.245 119.800 -0.107 0.000 2.644 163 Q HA 0.205 4.545 4.340 0.001 0.000 0.245 163 Q C -2.022 173.941 176.000 -0.063 0.000 1.064 163 Q CA -1.690 54.080 55.803 -0.056 0.000 0.860 163 Q CB 1.170 29.888 28.738 -0.034 0.000 1.145 163 Q HN 0.161 nan 8.270 nan 0.000 0.515 164 P HA -0.100 nan 4.420 nan 0.000 0.225 164 P C 0.533 177.813 177.300 -0.033 0.000 1.148 164 P CA 1.012 64.076 63.100 -0.061 0.000 0.779 164 P CB 0.354 32.021 31.700 -0.055 0.000 0.780 165 L N -2.199 119.007 121.223 -0.027 0.000 2.910 165 L HA 0.364 4.704 4.340 0.001 0.000 0.252 165 L C 1.075 177.934 176.870 -0.018 0.000 1.195 165 L CA -0.229 54.599 54.840 -0.020 0.000 1.003 165 L CB -0.422 41.626 42.059 -0.018 0.000 1.328 165 L HN 0.092 nan 8.230 nan 0.000 0.540 166 G N 0.489 109.278 108.800 -0.019 0.000 2.645 166 G HA2 -0.280 3.681 3.960 0.001 0.000 0.239 166 G HA3 -0.280 3.681 3.960 0.001 0.000 0.239 166 G C 0.558 175.450 174.900 -0.014 0.000 1.331 166 G CA 0.012 45.103 45.100 -0.016 0.000 0.890 166 G HN 0.235 nan 8.290 nan 0.000 0.572 167 A N -1.026 121.787 122.820 -0.011 0.000 1.887 167 A HA 0.589 4.910 4.320 0.001 0.000 0.210 167 A C 2.103 179.683 177.584 -0.007 0.000 1.221 167 A CA 1.969 54.000 52.037 -0.009 0.000 0.635 167 A CB -0.293 18.703 19.000 -0.008 0.000 0.881 167 A HN 2.350 nan 8.150 nan 0.000 0.456 168 G N 1.284 110.079 108.800 -0.007 0.000 4.403 168 G HA2 0.421 4.382 3.960 0.001 0.000 0.297 168 G HA3 0.421 4.382 3.960 0.001 0.000 0.297 168 G C 0.155 175.051 174.900 -0.006 0.000 1.325 168 G CA 0.491 45.587 45.100 -0.005 0.000 1.378 168 G HN 0.582 nan 8.290 nan 0.000 0.595 169 S N 0.790 116.486 115.700 -0.007 0.000 2.548 169 S HA 0.334 4.804 4.470 0.001 0.000 0.277 169 S C -1.303 173.294 174.600 -0.004 0.000 1.315 169 S CA -0.991 57.205 58.200 -0.007 0.000 1.050 169 S CB 1.839 65.034 63.200 -0.009 0.000 0.918 169 S HN 0.071 nan 8.310 nan 0.000 0.497 170 P HA 0.177 nan 4.420 nan 0.000 0.239 170 P C -0.062 177.238 177.300 0.001 0.000 1.184 170 P CA 0.466 63.565 63.100 -0.001 0.000 0.760 170 P CB -0.274 31.425 31.700 -0.001 0.000 0.884 171 A N 0.933 123.753 122.820 -0.001 0.000 2.301 171 A HA 0.508 4.828 4.320 0.001 0.000 0.298 171 A C -2.385 175.202 177.584 0.005 0.000 1.185 171 A CA -1.700 50.338 52.037 0.001 0.000 0.830 171 A CB -0.201 18.796 19.000 -0.005 0.000 1.112 171 A HN -0.030 nan 8.150 nan 0.000 0.508 172 P HA 0.322 nan 4.420 nan 0.000 0.267 172 P C -0.942 176.368 177.300 0.017 0.000 1.209 172 P CA 0.479 63.590 63.100 0.018 0.000 0.763 172 P CB 0.345 32.062 31.700 0.029 0.000 0.816 173 L N 4.792 126.024 121.223 0.015 0.000 2.388 173 L HA 0.569 4.910 4.340 0.001 0.000 0.264 173 L C -1.847 175.032 176.870 0.015 0.000 0.998 173 L CA -1.988 52.860 54.840 0.013 0.000 0.817 173 L CB 2.048 44.111 42.059 0.006 0.000 1.338 173 L HN 0.308 nan 8.230 nan 0.000 0.414 174 P HA 0.390 nan 4.420 nan 0.000 0.277 174 P C -0.791 176.527 177.300 0.031 0.000 1.240 174 P CA -0.443 62.667 63.100 0.017 0.000 0.798 174 P CB 1.474 33.180 31.700 0.011 0.000 0.979 175 A N 1.563 124.400 122.820 0.028 0.000 2.366 175 A HA 0.114 4.434 4.320 0.001 0.000 0.249 175 A C 1.037 178.664 177.584 0.073 0.000 1.084 175 A CA -0.243 51.818 52.037 0.040 0.000 0.794 175 A CB -0.052 18.951 19.000 0.006 0.000 1.034 175 A HN 0.600 nan 8.150 nan 0.000 0.491 176 D N -0.074 120.405 120.400 0.132 0.000 2.249 176 D HA 0.287 4.928 4.640 0.001 0.000 0.205 176 D C 0.624 177.057 176.300 0.222 0.000 0.962 176 D CA 1.778 55.916 54.000 0.230 0.000 0.860 176 D CB 0.224 41.286 40.800 0.436 0.000 0.955 176 D HN 0.718 nan 8.370 nan 0.000 0.505 177 A N -0.203 122.649 122.820 0.054 0.000 2.610 177 A HA 0.663 4.984 4.320 0.001 0.000 0.291 177 A C -1.634 175.895 177.584 -0.092 0.000 1.086 177 A CA -0.635 51.399 52.037 -0.005 0.000 0.677 177 A CB 1.041 19.997 19.000 -0.073 0.000 1.278 177 A HN 0.029 nan 8.150 nan 0.000 0.414 178 L N 0.285 121.486 121.223 -0.037 0.000 2.370 178 L HA 0.811 5.152 4.340 0.001 0.000 0.266 178 L C -1.052 175.773 176.870 -0.075 0.000 1.002 178 L CA -1.149 53.655 54.840 -0.060 0.000 0.818 178 L CB 2.158 44.207 42.059 -0.017 0.000 1.325 178 L HN 0.451 nan 8.230 nan 0.000 0.418 179 V N 0.855 120.712 119.914 -0.094 0.000 2.638 179 V HA 0.627 4.748 4.120 0.001 0.000 0.306 179 V C -0.623 175.405 176.094 -0.111 0.000 1.052 179 V CA -0.404 61.839 62.300 -0.096 0.000 0.885 179 V CB 1.965 33.735 31.823 -0.088 0.000 0.999 179 V HN 0.778 nan 8.190 nan 0.000 0.424 180 S N 3.042 118.671 115.700 -0.119 0.000 2.614 180 S HA 0.841 5.311 4.470 0.001 0.000 0.275 180 S C -0.903 173.608 174.600 -0.148 0.000 1.161 180 S CA 0.088 58.216 58.200 -0.121 0.000 0.969 180 S CB 1.561 64.696 63.200 -0.109 0.000 1.059 180 S HN 1.367 nan 8.310 nan 0.000 0.482 181 A N 3.158 125.906 122.820 -0.120 0.000 2.335 181 A HA 0.784 5.105 4.320 0.001 0.000 0.304 181 A C -0.215 177.377 177.584 0.012 0.000 1.118 181 A CA -0.575 51.364 52.037 -0.164 0.000 0.757 181 A CB -0.278 18.748 19.000 0.044 0.000 1.188 181 A HN 1.473 nan 8.150 nan 0.000 0.460 182 F N 0.312 120.274 119.950 0.020 0.000 3.074 182 F HA -0.295 4.233 4.527 0.000 0.000 0.289 182 F C 1.418 177.246 175.800 0.047 0.000 0.863 182 F CA 0.821 58.849 58.000 0.046 0.000 1.121 182 F CB -1.795 37.255 39.000 0.083 0.000 1.169 182 F HN 0.699 nan 8.300 nan 0.000 0.570 183 C N -0.180 119.184 119.300 0.107 0.000 2.877 183 C HA 0.207 4.668 4.460 0.001 0.000 0.273 183 C C 2.585 177.616 174.990 0.067 0.000 1.717 183 C CA 0.858 59.903 59.018 0.046 0.000 1.786 183 C CB -1.059 26.651 27.740 -0.049 0.000 1.687 183 C HN 0.482 nan 8.230 nan 0.000 0.748 184 L N 2.390 123.633 121.223 0.034 0.000 1.963 184 L HA -0.190 4.150 4.340 0.001 0.000 0.220 184 L C 2.812 179.863 176.870 0.300 0.000 1.076 184 L CA 2.588 57.438 54.840 0.018 0.000 0.772 184 L CB -1.288 40.589 42.059 -0.304 0.000 0.892 184 L HN 0.606 nan 8.230 nan 0.000 0.435 185 E N 1.091 121.607 120.200 0.527 0.000 2.331 185 E HA -0.221 4.129 4.350 0.001 0.000 0.199 185 E C 1.775 178.584 176.600 0.349 0.000 1.008 185 E CA 1.561 58.256 56.400 0.491 0.000 0.843 185 E CB -0.101 29.819 29.700 0.366 0.000 0.761 185 E HN 0.524 nan 8.360 nan 0.000 0.507 186 A N 1.193 124.211 122.820 0.330 0.000 2.169 186 A HA 0.155 4.475 4.320 0.001 0.000 0.210 186 A C 2.082 179.921 177.584 0.426 0.000 1.168 186 A CA 0.592 52.871 52.037 0.403 0.000 0.813 186 A CB 0.176 19.438 19.000 0.436 0.000 0.861 186 A HN 0.249 nan 8.150 nan 0.000 0.481 187 V N -3.611 116.473 119.914 0.283 0.000 3.427 187 V HA 0.360 4.481 4.120 0.001 0.000 0.305 187 V C 0.202 176.479 176.094 0.305 0.000 1.412 187 V CA 0.070 62.516 62.300 0.243 0.000 1.086 187 V CB -0.132 31.645 31.823 -0.077 0.000 0.964 187 V HN 0.143 nan 8.190 nan 0.000 0.439 188 S N 2.858 118.734 115.700 0.293 0.000 2.478 188 S HA 0.548 5.018 4.470 0.001 0.000 0.312 188 S C -1.756 172.975 174.600 0.218 0.000 1.094 188 S CA -0.739 57.631 58.200 0.284 0.000 1.081 188 S CB 2.186 65.581 63.200 0.326 0.000 1.007 188 S HN 0.296 nan 8.310 nan 0.000 0.475 189 P HA -0.007 nan 4.420 nan 0.000 0.221 189 P C -0.245 177.115 177.300 0.101 0.000 1.150 189 P CA 1.153 64.319 63.100 0.111 0.000 0.800 189 P CB -0.142 31.599 31.700 0.068 0.000 0.787 190 D N -3.452 117.016 120.400 0.113 0.000 2.713 190 D HA 0.080 4.720 4.640 0.001 0.000 0.306 190 D C 0.942 177.308 176.300 0.110 0.000 1.299 190 D CA -0.879 53.172 54.000 0.086 0.000 0.823 190 D CB 0.017 40.852 40.800 0.060 0.000 1.353 190 D HN -0.293 nan 8.370 nan 0.000 0.447 191 L N -0.027 121.232 121.223 0.060 0.000 1.971 191 L HA -0.222 4.118 4.340 0.001 0.000 0.215 191 L C 2.346 179.301 176.870 0.142 0.000 1.072 191 L CA 2.566 57.443 54.840 0.061 0.000 0.758 191 L CB -0.757 41.304 42.059 0.003 0.000 0.889 191 L HN 0.730 nan 8.230 nan 0.000 0.433 192 A N -1.401 121.475 122.820 0.093 0.000 1.940 192 A HA -0.252 4.069 4.320 0.001 0.000 0.219 192 A C 2.495 180.136 177.584 0.095 0.000 1.176 192 A CA 2.077 54.162 52.037 0.080 0.000 0.631 192 A CB -0.699 18.331 19.000 0.049 0.000 0.814 192 A HN 0.512 nan 8.150 nan 0.000 0.446 193 S N -1.477 114.293 115.700 0.118 0.000 2.356 193 S HA -0.175 4.296 4.470 0.001 0.000 0.223 193 S C 1.768 176.466 174.600 0.162 0.000 1.032 193 S CA 1.558 59.837 58.200 0.132 0.000 1.005 193 S CB -0.541 62.741 63.200 0.136 0.000 0.867 193 S HN 0.624 nan 8.310 nan 0.000 0.449 194 F N 2.163 122.144 119.950 0.051 0.000 2.154 194 F HA -0.161 4.367 4.527 0.001 0.000 0.301 194 F C 2.384 178.187 175.800 0.004 0.000 1.087 194 F CA 2.174 60.199 58.000 0.040 0.000 1.274 194 F CB -0.495 38.525 39.000 0.034 0.000 1.009 194 F HN 0.323 nan 8.300 nan 0.000 0.485 195 Q N 0.636 120.532 119.800 0.161 0.000 2.083 195 Q HA -0.126 4.214 4.340 0.001 0.000 0.198 195 Q C 2.293 178.220 176.000 -0.122 0.000 0.969 195 Q CA 1.679 57.508 55.803 0.044 0.000 0.838 195 Q CB -0.284 28.503 28.738 0.082 0.000 0.900 195 Q HN 0.379 nan 8.270 nan 0.000 0.436 196 R N -0.304 120.114 120.500 -0.137 0.000 2.075 196 R HA -0.029 4.311 4.340 0.001 0.000 0.232 196 R C 2.314 178.249 176.300 -0.609 0.000 1.126 196 R CA 1.066 56.953 56.100 -0.355 0.000 0.963 196 R CB -0.559 29.614 30.300 -0.212 0.000 0.858 196 R HN 0.370 nan 8.270 nan 0.000 0.435 197 A N 1.437 124.109 122.820 -0.246 0.000 1.917 197 A HA -0.211 4.110 4.320 0.001 0.000 0.219 197 A C 2.067 179.529 177.584 -0.203 0.000 1.182 197 A CA 1.324 53.292 52.037 -0.115 0.000 0.633 197 A CB -0.535 18.381 19.000 -0.140 0.000 0.819 197 A HN 0.235 nan 8.150 nan 0.000 0.448 198 L N 0.228 121.271 121.223 -0.301 0.000 1.976 198 L HA -0.166 4.174 4.340 0.001 0.000 0.209 198 L C 1.799 178.604 176.870 -0.108 0.000 1.071 198 L CA 2.623 57.338 54.840 -0.209 0.000 0.746 198 L CB -0.923 41.006 42.059 -0.217 0.000 0.890 198 L HN 0.382 nan 8.230 nan 0.000 0.432 199 D N -0.930 119.369 120.400 -0.169 0.000 2.157 199 D HA -0.274 4.366 4.640 0.001 0.000 0.191 199 D C 1.952 178.200 176.300 -0.086 0.000 1.004 199 D CA 2.180 56.090 54.000 -0.150 0.000 0.854 199 D CB -0.366 40.295 40.800 -0.232 0.000 0.936 199 D HN 0.615 nan 8.370 nan 0.000 0.446 200 H N 0.298 119.346 119.070 -0.036 0.000 2.253 200 H HA -0.070 4.486 4.556 0.001 0.000 0.296 200 H C 2.440 177.746 175.328 -0.036 0.000 1.074 200 H CA 1.382 57.408 56.048 -0.036 0.000 1.263 200 H CB -0.254 29.483 29.762 -0.043 0.000 1.363 200 H HN 0.241 nan 8.280 nan 0.000 0.489 201 I N -1.036 119.586 120.570 0.087 0.000 2.567 201 I HA -0.153 4.017 4.170 0.001 0.000 0.257 201 I C 1.767 177.910 176.117 0.042 0.000 1.184 201 I CA 1.399 62.719 61.300 0.034 0.000 1.451 201 I CB -0.423 37.572 38.000 -0.009 0.000 1.089 201 I HN 0.089 nan 8.210 nan 0.000 0.441 202 T N 1.227 115.813 114.554 0.053 0.000 2.833 202 T HA -0.163 4.187 4.350 0.001 0.000 0.269 202 T C 1.987 176.684 174.700 -0.006 0.000 1.054 202 T CA 2.183 64.314 62.100 0.053 0.000 1.135 202 T CB -0.644 68.219 68.868 -0.010 0.000 0.869 202 T HN 0.743 nan 8.240 nan 0.000 0.466 203 T N 1.020 115.575 114.554 0.002 0.000 2.929 203 T HA 0.022 4.372 4.350 0.001 0.000 0.271 203 T C 1.838 176.536 174.700 -0.003 0.000 1.085 203 T CA 0.757 62.853 62.100 -0.006 0.000 1.125 203 T CB -0.645 68.231 68.868 0.014 0.000 0.874 203 T HN 0.363 nan 8.240 nan 0.000 0.494 204 L N -0.316 120.911 121.223 0.007 0.000 2.395 204 L HA 0.345 4.685 4.340 0.001 0.000 0.218 204 L C 0.923 177.798 176.870 0.009 0.000 1.130 204 L CA -0.139 54.704 54.840 0.005 0.000 0.826 204 L CB -0.373 41.688 42.059 0.003 0.000 0.941 204 L HN 0.265 nan 8.230 nan 0.000 0.451 205 L N 1.366 122.597 121.223 0.014 0.000 2.281 205 L HA 0.231 4.571 4.340 0.001 0.000 0.285 205 L C 0.712 177.582 176.870 -0.000 0.000 1.074 205 L CA -0.150 54.703 54.840 0.023 0.000 0.817 205 L CB 0.546 42.643 42.059 0.064 0.000 1.168 205 L HN 0.103 nan 8.230 nan 0.000 0.434 206 R N 6.144 126.650 120.500 0.011 0.000 2.640 206 R HA 0.125 4.465 4.340 0.001 0.000 0.270 206 R C -2.321 173.963 176.300 -0.026 0.000 1.024 206 R CA -0.951 55.149 56.100 -0.000 0.000 1.085 206 R CB 0.145 30.457 30.300 0.022 0.000 0.963 206 R HN 0.479 nan 8.270 nan 0.000 0.426 207 P HA 0.074 nan 4.420 nan 0.000 0.267 207 P C 0.123 177.388 177.300 -0.057 0.000 1.209 207 P CA 0.963 64.026 63.100 -0.062 0.000 0.763 207 P CB 0.838 32.505 31.700 -0.054 0.000 0.816 208 G N 2.008 110.759 108.800 -0.082 0.000 2.175 208 G HA2 -0.156 3.804 3.960 0.001 0.000 0.244 208 G HA3 -0.156 3.804 3.960 0.001 0.000 0.244 208 G C 0.624 175.419 174.900 -0.176 0.000 0.982 208 G CA -0.163 44.878 45.100 -0.099 0.000 0.641 208 G HN 0.855 nan 8.290 nan 0.000 0.527 209 G N -0.997 107.724 108.800 -0.131 0.000 2.508 209 G HA2 0.560 4.520 3.960 0.001 0.000 0.278 209 G HA3 0.560 4.520 3.960 0.001 0.000 0.278 209 G C -0.424 174.330 174.900 -0.244 0.000 1.389 209 G CA -0.347 44.674 45.100 -0.132 0.000 1.050 209 G HN 0.419 nan 8.290 nan 0.000 0.522 210 H N -1.329 117.859 119.070 0.197 0.000 2.690 210 H HA 0.500 5.056 4.556 0.001 0.000 0.368 210 H C -1.129 174.284 175.328 0.142 0.000 1.150 210 H CA -0.498 55.685 56.048 0.224 0.000 1.174 210 H CB 2.218 32.149 29.762 0.282 0.000 1.684 210 H HN 0.344 nan 8.280 nan 0.000 0.538 211 L N 2.948 124.313 121.223 0.236 0.000 2.362 211 L HA 0.399 4.740 4.340 0.001 0.000 0.275 211 L C -1.470 175.373 176.870 -0.044 0.000 0.998 211 L CA -0.466 54.387 54.840 0.022 0.000 0.820 211 L CB 1.199 43.150 42.059 -0.180 0.000 1.270 211 L HN 0.471 nan 8.230 nan 0.000 0.415 212 L N 6.392 127.547 121.223 -0.114 0.000 2.313 212 L HA 0.451 4.791 4.340 0.001 0.000 0.273 212 L C -0.948 175.789 176.870 -0.222 0.000 1.028 212 L CA -0.561 54.148 54.840 -0.218 0.000 0.871 212 L CB 1.442 43.395 42.059 -0.176 0.000 1.242 212 L HN 0.533 nan 8.230 nan 0.000 0.434 213 L N 4.770 125.816 121.223 -0.296 0.000 2.296 213 L HA 0.611 4.951 4.340 0.001 0.000 0.286 213 L C -0.524 176.184 176.870 -0.271 0.000 1.023 213 L CA 0.106 54.830 54.840 -0.195 0.000 0.812 213 L CB 1.325 43.347 42.059 -0.063 0.000 1.223 213 L HN 0.371 nan 8.230 nan 0.000 0.421 214 I N 4.052 124.390 120.570 -0.387 0.000 2.646 214 I HA 0.864 5.034 4.170 0.001 0.000 0.299 214 I C 0.308 175.694 176.117 -1.218 0.000 1.036 214 I CA -0.515 60.353 61.300 -0.721 0.000 1.074 214 I CB 2.105 39.862 38.000 -0.405 0.000 1.258 214 I HN 0.730 nan 8.210 nan 0.000 0.430 215 G N 2.571 110.287 108.800 -1.807 0.000 2.550 215 G HA2 0.667 4.628 3.960 0.001 0.000 0.293 215 G HA3 0.667 4.628 3.960 0.001 0.000 0.293 215 G C -1.883 172.740 174.900 -0.461 0.000 1.402 215 G CA -0.459 43.944 45.100 -1.161 0.000 0.784 215 G HN 0.760 nan 8.290 nan 0.000 0.482 216 A N -0.671 122.270 122.820 0.203 0.000 2.302 216 A HA 0.821 5.142 4.320 0.001 0.000 0.285 216 A C -0.312 177.468 177.584 0.327 0.000 1.105 216 A CA -0.369 51.858 52.037 0.316 0.000 0.816 216 A CB 0.608 19.768 19.000 0.267 0.000 1.067 216 A HN 0.711 nan 8.150 nan 0.000 0.489 217 L N 1.307 122.664 121.223 0.224 0.000 2.341 217 L HA 0.396 4.737 4.340 0.001 0.000 0.278 217 L C -0.095 176.806 176.870 0.052 0.000 1.005 217 L CA -0.560 54.368 54.840 0.147 0.000 0.818 217 L CB 1.444 43.583 42.059 0.134 0.000 1.259 217 L HN 0.866 nan 8.230 nan 0.000 0.418 218 E N 0.858 121.067 120.200 0.015 0.000 2.360 218 E HA -0.248 4.103 4.350 0.001 0.000 0.238 218 E C -0.138 176.460 176.600 -0.003 0.000 1.186 218 E CA 0.842 57.239 56.400 -0.004 0.000 0.719 218 E CB -1.018 28.674 29.700 -0.014 0.000 1.236 218 E HN 0.726 nan 8.360 nan 0.000 0.386 219 E N 0.093 120.300 120.200 0.012 0.000 2.242 219 E HA 0.395 4.745 4.350 0.001 0.000 0.275 219 E C 0.764 177.382 176.600 0.029 0.000 1.002 219 E CA 0.427 56.815 56.400 -0.020 0.000 0.841 219 E CB 0.872 30.572 29.700 0.001 0.000 1.109 219 E HN 0.103 nan 8.360 nan 0.000 0.394 220 S N 3.663 119.371 115.700 0.014 0.000 2.679 220 S HA 0.212 4.682 4.470 0.001 0.000 0.258 220 S C -0.319 174.464 174.600 0.305 0.000 1.068 220 S CA -0.775 57.521 58.200 0.160 0.000 1.115 220 S CB 0.196 63.520 63.200 0.207 0.000 1.078 220 S HN 0.609 nan 8.310 nan 0.000 0.603 221 W N 0.329 121.721 121.300 0.154 0.000 3.153 221 W HA 0.657 5.317 4.660 0.001 0.000 0.316 221 W C -2.097 174.578 176.519 0.261 0.000 1.255 221 W CA -1.550 55.887 57.345 0.153 0.000 1.192 221 W CB 0.109 29.604 29.460 0.058 0.000 1.400 221 W HN 0.197 nan 8.180 nan 0.000 0.568 222 Y N -0.010 120.488 120.300 0.331 0.000 2.656 222 Y HA 0.782 5.332 4.550 0.001 0.000 0.334 222 Y C -1.839 174.269 175.900 0.347 0.000 1.179 222 Y CA -1.750 56.476 58.100 0.209 0.000 1.050 222 Y CB 1.171 39.662 38.460 0.051 0.000 1.308 222 Y HN 0.388 nan 8.280 nan 0.000 0.456 223 L N 2.461 123.850 121.223 0.277 0.000 2.334 223 L HA 0.927 5.267 4.340 0.001 0.000 0.273 223 L C -0.259 176.679 176.870 0.114 0.000 1.013 223 L CA -1.247 53.662 54.840 0.115 0.000 0.816 223 L CB 2.150 44.316 42.059 0.178 0.000 1.278 223 L HN 0.932 nan 8.230 nan 0.000 0.431 224 A N 1.829 124.637 122.820 -0.019 0.000 3.370 224 A HA 0.672 4.992 4.320 0.001 0.000 0.295 224 A C 0.357 177.846 177.584 -0.159 0.000 1.030 224 A CA 0.143 52.114 52.037 -0.111 0.000 0.883 224 A CB 0.133 18.888 19.000 -0.407 0.000 1.191 224 A HN 1.045 nan 8.150 nan 0.000 0.507 225 G N 0.738 109.496 108.800 -0.070 0.000 2.554 225 G HA2 -0.244 3.716 3.960 0.001 0.000 0.253 225 G HA3 -0.244 3.716 3.960 0.001 0.000 0.253 225 G C 0.685 175.562 174.900 -0.038 0.000 1.172 225 G CA 0.300 45.367 45.100 -0.055 0.000 0.950 225 G HN 0.382 nan 8.290 nan 0.000 0.557 226 E N 1.532 121.712 120.200 -0.034 0.000 2.358 226 E HA 0.299 4.649 4.350 0.001 0.000 0.195 226 E C 1.664 178.245 176.600 -0.031 0.000 1.010 226 E CA 0.920 57.305 56.400 -0.025 0.000 0.856 226 E CB -0.169 29.524 29.700 -0.011 0.000 0.795 226 E HN 0.947 nan 8.360 nan 0.000 0.504 227 A N 1.591 124.389 122.820 -0.038 0.000 2.351 227 A HA 0.347 4.667 4.320 0.001 0.000 0.257 227 A C 0.408 177.939 177.584 -0.087 0.000 1.087 227 A CA -0.222 51.786 52.037 -0.048 0.000 0.798 227 A CB 0.620 19.613 19.000 -0.013 0.000 1.033 227 A HN -0.040 nan 8.150 nan 0.000 0.488 228 R N 2.757 123.189 120.500 -0.114 0.000 2.545 228 R HA 0.288 4.629 4.340 0.001 0.000 0.289 228 R C -1.709 174.492 176.300 -0.165 0.000 1.327 228 R CA -0.517 55.512 56.100 -0.119 0.000 1.040 228 R CB 0.477 30.720 30.300 -0.095 0.000 1.176 228 R HN 0.604 nan 8.270 nan 0.000 0.518 229 L N 2.801 123.841 121.223 -0.306 0.000 2.349 229 L HA 0.380 4.720 4.340 0.001 0.000 0.275 229 L C 0.857 177.694 176.870 -0.055 0.000 1.115 229 L CA -0.010 54.618 54.840 -0.353 0.000 0.820 229 L CB 1.151 42.770 42.059 -0.733 0.000 1.135 229 L HN 0.397 nan 8.230 nan 0.000 0.445 230 T N 2.765 117.331 114.554 0.020 0.000 2.845 230 T HA 0.572 4.922 4.350 0.001 0.000 0.288 230 T C 0.015 174.843 174.700 0.213 0.000 0.980 230 T CA -0.253 61.930 62.100 0.139 0.000 1.071 230 T CB 1.363 70.290 68.868 0.097 0.000 0.941 230 T HN 0.298 nan 8.240 nan 0.000 0.487 231 V N 3.363 123.425 119.914 0.248 0.000 2.735 231 V HA 0.466 4.586 4.120 0.001 0.000 0.310 231 V C -0.077 176.126 176.094 0.183 0.000 1.061 231 V CA -0.982 61.472 62.300 0.257 0.000 0.913 231 V CB 2.115 34.105 31.823 0.279 0.000 1.005 231 V HN 0.661 nan 8.190 nan 0.000 0.428 232 V N 6.789 126.801 119.914 0.164 0.000 2.389 232 V HA 0.408 4.528 4.120 0.001 0.000 0.264 232 V C -2.025 174.091 176.094 0.038 0.000 1.049 232 V CA -1.786 60.570 62.300 0.093 0.000 0.932 232 V CB 1.396 33.270 31.823 0.084 0.000 1.011 232 V HN 0.825 nan 8.190 nan 0.000 0.475 233 P HA 0.155 nan 4.420 nan 0.000 0.269 233 P C -0.341 176.915 177.300 -0.072 0.000 1.252 233 P CA 0.391 63.489 63.100 -0.004 0.000 0.780 233 P CB 0.921 32.628 31.700 0.012 0.000 0.829 234 V N 1.524 121.368 119.914 -0.116 0.000 3.177 234 V HA 0.902 5.023 4.120 0.001 0.000 0.319 234 V C 0.021 176.011 176.094 -0.173 0.000 1.125 234 V CA -0.951 61.215 62.300 -0.223 0.000 1.029 234 V CB 1.690 33.243 31.823 -0.450 0.000 1.119 234 V HN 0.623 nan 8.190 nan 0.000 0.452 235 S N -1.113 114.457 115.700 -0.217 0.000 2.632 235 S HA 0.461 4.931 4.470 0.001 0.000 0.289 235 S C 0.683 175.146 174.600 -0.229 0.000 1.115 235 S CA 0.124 58.225 58.200 -0.164 0.000 0.889 235 S CB 1.682 64.816 63.200 -0.110 0.000 1.116 235 S HN 1.015 nan 8.310 nan 0.000 0.486 236 E N 0.433 120.539 120.200 -0.157 0.000 2.114 236 E HA -0.242 4.108 4.350 0.001 0.000 0.199 236 E C 1.238 177.749 176.600 -0.148 0.000 1.008 236 E CA 1.798 58.107 56.400 -0.151 0.000 0.810 236 E CB -0.069 29.606 29.700 -0.041 0.000 0.739 236 E HN 0.664 nan 8.360 nan 0.000 0.456 237 E N 0.543 120.676 120.200 -0.111 0.000 2.047 237 E HA -0.171 4.179 4.350 0.001 0.000 0.191 237 E C 1.987 178.523 176.600 -0.108 0.000 0.987 237 E CA 1.028 57.375 56.400 -0.088 0.000 0.799 237 E CB -0.254 29.409 29.700 -0.063 0.000 0.752 237 E HN 0.422 nan 8.360 nan 0.000 0.449 238 E N 0.363 120.478 120.200 -0.142 0.000 2.077 238 E HA -0.126 4.224 4.350 0.001 0.000 0.193 238 E C 2.194 178.687 176.600 -0.178 0.000 0.989 238 E CA 1.086 57.392 56.400 -0.157 0.000 0.800 238 E CB 0.018 29.596 29.700 -0.203 0.000 0.746 238 E HN 0.000 nan 8.360 nan 0.000 0.452 239 V N 1.099 120.849 119.914 -0.273 0.000 2.358 239 V HA -0.251 3.870 4.120 0.001 0.000 0.246 239 V C 2.442 178.449 176.094 -0.145 0.000 1.047 239 V CA 1.862 63.986 62.300 -0.294 0.000 1.035 239 V CB -0.455 30.964 31.823 -0.674 0.000 0.658 239 V HN 0.220 nan 8.190 nan 0.000 0.452 240 R N 0.292 120.711 120.500 -0.134 0.000 2.080 240 R HA -0.230 4.111 4.340 0.001 0.000 0.236 240 R C 2.249 178.529 176.300 -0.034 0.000 1.137 240 R CA 2.288 58.344 56.100 -0.072 0.000 0.943 240 R CB -0.283 29.982 30.300 -0.058 0.000 0.846 240 R HN 0.630 nan 8.270 nan 0.000 0.431 241 E N -0.138 120.040 120.200 -0.036 0.000 2.110 241 E HA -0.183 4.168 4.350 0.001 0.000 0.193 241 E C 1.947 178.558 176.600 0.018 0.000 0.988 241 E CA 1.186 57.579 56.400 -0.012 0.000 0.804 241 E CB -0.117 29.570 29.700 -0.022 0.000 0.745 241 E HN 0.508 nan 8.360 nan 0.000 0.458 242 A N 1.085 123.927 122.820 0.037 0.000 1.930 242 A HA -0.112 4.208 4.320 0.001 0.000 0.217 242 A C 2.174 179.820 177.584 0.102 0.000 1.175 242 A CA 0.842 52.937 52.037 0.097 0.000 0.627 242 A CB -0.502 18.633 19.000 0.224 0.000 0.815 242 A HN 0.118 nan 8.150 nan 0.000 0.443 243 L N -0.519 120.752 121.223 0.081 0.000 2.046 243 L HA -0.166 4.174 4.340 0.001 0.000 0.208 243 L C 2.538 179.529 176.870 0.202 0.000 1.077 243 L CA 1.060 55.974 54.840 0.122 0.000 0.747 243 L CB -0.584 41.455 42.059 -0.032 0.000 0.896 243 L HN 0.250 nan 8.230 nan 0.000 0.432 244 V N -0.181 119.789 119.914 0.093 0.000 2.261 244 V HA -0.301 3.820 4.120 0.001 0.000 0.246 244 V C 2.588 178.709 176.094 0.044 0.000 1.047 244 V CA 1.798 64.135 62.300 0.062 0.000 1.015 244 V CB -0.664 31.172 31.823 0.023 0.000 0.642 244 V HN 0.409 nan 8.190 nan 0.000 0.446 245 R N -0.005 120.517 120.500 0.037 0.000 2.117 245 R HA -0.164 4.177 4.340 0.001 0.000 0.243 245 R C 2.345 178.648 176.300 0.005 0.000 1.143 245 R CA 1.748 57.858 56.100 0.017 0.000 0.968 245 R CB -0.496 29.816 30.300 0.020 0.000 0.863 245 R HN 0.400 nan 8.270 nan 0.000 0.444 246 S N -0.982 114.743 115.700 0.042 0.000 2.607 246 S HA 0.081 4.552 4.470 0.001 0.000 0.224 246 S C 0.965 175.476 174.600 -0.148 0.000 0.969 246 S CA 0.754 58.953 58.200 -0.002 0.000 0.927 246 S CB 0.707 63.986 63.200 0.132 0.000 0.772 246 S HN 0.698 nan 8.310 nan 0.000 0.533 247 G N 0.403 109.140 108.800 -0.105 0.000 2.140 247 G HA2 -0.224 3.736 3.960 0.001 0.000 0.211 247 G HA3 -0.224 3.736 3.960 0.001 0.000 0.211 247 G C -0.284 174.466 174.900 -0.250 0.000 1.013 247 G CA -0.470 44.523 45.100 -0.179 0.000 0.705 247 G HN 0.454 nan 8.290 nan 0.000 0.508 248 Y N -0.041 120.230 120.300 -0.048 0.000 2.376 248 Y HA 0.585 5.135 4.550 0.001 0.000 0.325 248 Y C 0.803 176.663 175.900 -0.068 0.000 1.199 248 Y CA -0.656 57.410 58.100 -0.057 0.000 1.206 248 Y CB 1.224 39.653 38.460 -0.053 0.000 1.229 248 Y HN 0.089 nan 8.280 nan 0.000 0.480 249 K N 2.330 122.785 120.400 0.091 0.000 2.262 249 K HA 0.431 4.751 4.320 0.001 0.000 0.282 249 K C -1.388 175.185 176.600 -0.044 0.000 1.066 249 K CA -0.419 55.867 56.287 -0.002 0.000 0.901 249 K CB 0.539 33.009 32.500 -0.049 0.000 1.089 249 K HN 0.521 nan 8.250 nan 0.000 0.476 250 V N 6.567 126.444 119.914 -0.062 0.000 2.439 250 V HA 0.089 4.210 4.120 0.001 0.000 0.271 250 V C 1.297 177.273 176.094 -0.196 0.000 1.040 250 V CA -0.239 61.991 62.300 -0.117 0.000 1.002 250 V CB 0.862 32.641 31.823 -0.073 0.000 1.000 250 V HN 0.814 nan 8.190 nan 0.000 0.477 251 R N 2.443 122.727 120.500 -0.359 0.000 2.156 251 R HA 0.235 4.576 4.340 0.001 0.000 0.207 251 R C -0.012 176.131 176.300 -0.262 0.000 1.040 251 R CA 0.345 56.126 56.100 -0.533 0.000 1.013 251 R CB 0.224 29.679 30.300 -1.407 0.000 0.931 251 R HN 0.801 nan 8.270 nan 0.000 0.465 252 D N -0.892 119.452 120.400 -0.095 0.000 2.769 252 D HA 0.305 4.945 4.640 0.001 0.000 0.219 252 D C -2.095 174.271 176.300 0.110 0.000 1.245 252 D CA -0.510 53.551 54.000 0.102 0.000 0.801 252 D CB 1.388 42.385 40.800 0.329 0.000 1.598 252 D HN -0.160 nan 8.370 nan 0.000 0.485 253 L N 3.006 124.319 121.223 0.150 0.000 2.568 253 L HA 0.540 4.880 4.340 0.001 0.000 0.262 253 L C -1.493 175.531 176.870 0.257 0.000 0.980 253 L CA -0.113 54.829 54.840 0.170 0.000 0.882 253 L CB 1.149 43.257 42.059 0.081 0.000 1.198 253 L HN 0.459 nan 8.230 nan 0.000 0.425 254 R N 2.091 122.839 120.500 0.413 0.000 2.732 254 R HA 0.863 5.204 4.340 0.001 0.000 0.278 254 R C -0.802 175.853 176.300 0.591 0.000 0.976 254 R CA -0.755 55.632 56.100 0.478 0.000 0.963 254 R CB 2.216 32.819 30.300 0.505 0.000 1.150 254 R HN 0.510 nan 8.270 nan 0.000 0.478 255 T N 1.862 116.689 114.554 0.455 0.000 2.848 255 T HA 0.240 4.590 4.350 0.001 0.000 0.285 255 T C -1.654 173.067 174.700 0.036 0.000 0.995 255 T CA -0.515 61.741 62.100 0.260 0.000 0.970 255 T CB 0.774 69.726 68.868 0.140 0.000 0.976 255 T HN 0.380 nan 8.240 nan 0.000 0.441 256 Y N 4.066 124.027 120.300 -0.566 0.000 2.331 256 Y HA 0.652 5.203 4.550 0.001 0.000 0.338 256 Y C -0.716 174.911 175.900 -0.454 0.000 0.992 256 Y CA -1.181 56.383 58.100 -0.895 0.000 1.121 256 Y CB 0.599 37.841 38.460 -2.029 0.000 1.184 256 Y HN 0.565 nan 8.280 nan 0.000 0.469 257 I N 7.643 127.702 120.570 -0.853 0.000 2.342 257 I HA 0.160 4.330 4.170 0.001 0.000 0.291 257 I C -0.173 175.504 176.117 -0.733 0.000 1.010 257 I CA -0.737 60.219 61.300 -0.573 0.000 1.308 257 I CB 1.238 39.018 38.000 -0.367 0.000 1.400 257 I HN 0.663 nan 8.210 nan 0.000 0.488 258 M N 10.276 129.651 119.600 -0.374 0.000 2.307 258 M HA 0.243 4.723 4.480 0.001 0.000 0.346 258 M C -2.324 173.837 176.300 -0.232 0.000 1.552 258 M CA -1.310 53.846 55.300 -0.239 0.000 1.116 258 M CB -0.002 32.532 32.600 -0.110 0.000 1.889 258 M HN 0.167 nan 8.290 nan 0.000 0.460 259 P HA 0.167 nan 4.420 nan 0.000 0.272 259 P C -0.150 177.079 177.300 -0.118 0.000 1.223 259 P CA -0.082 62.934 63.100 -0.139 0.000 0.784 259 P CB 0.511 32.163 31.700 -0.079 0.000 0.923 260 A N 2.854 125.660 122.820 -0.024 0.000 1.884 260 A HA -0.270 4.051 4.320 0.001 0.000 0.219 260 A C 1.816 179.397 177.584 -0.005 0.000 1.197 260 A CA 2.445 54.478 52.037 -0.006 0.000 0.637 260 A CB -2.145 16.874 19.000 0.032 0.000 0.827 260 A HN 0.858 nan 8.150 nan 0.000 0.450 261 H N -1.629 117.423 119.070 -0.031 0.000 2.567 261 H HA 0.289 4.846 4.556 0.001 0.000 0.276 261 H C 0.960 176.268 175.328 -0.032 0.000 1.016 261 H CA 0.967 56.998 56.048 -0.027 0.000 1.186 261 H CB -0.310 29.439 29.762 -0.023 0.000 1.351 261 H HN 0.389 nan 8.280 nan 0.000 0.605 262 L N 0.413 121.394 121.223 -0.403 0.000 2.857 262 L HA 0.216 4.556 4.340 0.001 0.000 0.249 262 L C -0.111 176.649 176.870 -0.183 0.000 1.172 262 L CA -0.078 54.577 54.840 -0.309 0.000 0.980 262 L CB 0.307 42.152 42.059 -0.356 0.000 1.299 262 L HN 0.303 nan 8.230 nan 0.000 0.535 263 Q N 0.779 120.501 119.800 -0.130 0.000 2.421 263 Q HA 0.146 4.486 4.340 0.001 0.000 0.242 263 Q C 0.829 176.794 176.000 -0.059 0.000 1.024 263 Q CA -0.118 55.629 55.803 -0.094 0.000 0.891 263 Q CB 1.042 29.739 28.738 -0.068 0.000 1.222 263 Q HN 0.178 nan 8.270 nan 0.000 0.483 264 T N -2.066 112.450 114.554 -0.064 0.000 3.040 264 T HA 0.291 4.641 4.350 0.001 0.000 0.266 264 T C 1.189 175.896 174.700 0.011 0.000 1.005 264 T CA 0.191 62.270 62.100 -0.035 0.000 0.906 264 T CB 0.553 69.382 68.868 -0.064 0.000 1.082 264 T HN 0.745 nan 8.240 nan 0.000 0.531 265 G N 1.455 110.280 108.800 0.042 0.000 2.136 265 G HA2 -0.299 3.661 3.960 0.001 0.000 0.242 265 G HA3 -0.299 3.661 3.960 0.001 0.000 0.242 265 G C 0.797 175.825 174.900 0.213 0.000 0.989 265 G CA 0.555 45.749 45.100 0.157 0.000 0.682 265 G HN 1.376 nan 8.290 nan 0.000 0.522 266 V N -2.519 117.446 119.914 0.085 0.000 3.644 266 V HA 0.538 4.659 4.120 0.001 0.000 0.267 266 V C 0.476 176.580 176.094 0.016 0.000 1.277 266 V CA 1.381 63.748 62.300 0.112 0.000 1.096 266 V CB -0.054 31.777 31.823 0.013 0.000 0.828 266 V HN 0.762 nan 8.190 nan 0.000 0.446 267 D N -0.326 119.861 120.400 -0.356 0.000 2.970 267 D HA 0.281 4.922 4.640 0.001 0.000 0.344 267 D C -0.848 174.758 176.300 -1.156 0.000 1.365 267 D CA 0.305 53.720 54.000 -0.976 0.000 0.910 267 D CB 0.063 40.612 40.800 -0.418 0.000 1.445 267 D HN 0.136 nan 8.370 nan 0.000 0.532 268 D N -0.451 119.315 120.400 -1.056 0.000 2.692 268 D HA 0.169 4.809 4.640 0.001 0.000 0.290 268 D C -0.169 175.947 176.300 -0.306 0.000 1.455 268 D CA -0.414 53.254 54.000 -0.553 0.000 0.796 268 D CB -0.245 40.297 40.800 -0.430 0.000 1.131 268 D HN 0.311 nan 8.370 nan 0.000 0.467 269 V N 1.209 120.958 119.914 -0.275 0.000 2.720 269 V HA -0.023 4.097 4.120 0.001 0.000 0.307 269 V C 0.910 176.940 176.094 -0.105 0.000 1.071 269 V CA 0.563 62.777 62.300 -0.143 0.000 1.199 269 V CB 0.942 32.694 31.823 -0.119 0.000 0.900 269 V HN 0.095 nan 8.190 nan 0.000 0.494 270 K N 4.789 125.151 120.400 -0.062 0.000 2.313 270 K HA 0.369 4.690 4.320 0.001 0.000 0.197 270 K C 0.524 177.081 176.600 -0.071 0.000 1.061 270 K CA 1.004 57.253 56.287 -0.064 0.000 0.980 270 K CB 0.709 33.181 32.500 -0.047 0.000 0.888 270 K HN 0.863 nan 8.250 nan 0.000 0.502 271 G N -0.067 108.713 108.800 -0.032 0.000 2.600 271 G HA2 0.484 4.445 3.960 0.001 0.000 0.293 271 G HA3 0.484 4.445 3.960 0.001 0.000 0.293 271 G C -1.686 173.251 174.900 0.062 0.000 1.408 271 G CA -0.502 44.578 45.100 -0.034 0.000 0.782 271 G HN -0.152 nan 8.290 nan 0.000 0.482 272 V N 0.437 120.385 119.914 0.058 0.000 2.709 272 V HA 0.701 4.822 4.120 0.001 0.000 0.308 272 V C -0.846 175.320 176.094 0.120 0.000 1.062 272 V CA -0.700 61.662 62.300 0.103 0.000 0.901 272 V CB 1.368 33.262 31.823 0.117 0.000 1.003 272 V HN 0.876 nan 8.190 nan 0.000 0.425 273 F N 3.538 123.582 119.950 0.156 0.000 2.492 273 F HA 0.887 5.415 4.527 0.000 0.000 0.327 273 F C -1.252 174.784 175.800 0.393 0.000 1.079 273 F CA -1.488 56.661 58.000 0.248 0.000 0.967 273 F CB 1.527 40.597 39.000 0.116 0.000 1.169 273 F HN 0.407 nan 8.300 nan 0.000 0.472 274 F N 2.822 123.050 119.950 0.464 0.000 2.539 274 F HA 0.821 5.348 4.527 0.001 0.000 0.318 274 F C -1.377 174.582 175.800 0.266 0.000 1.135 274 F CA -0.969 57.164 58.000 0.223 0.000 0.915 274 F CB 1.452 40.505 39.000 0.089 0.000 1.176 274 F HN 0.938 nan 8.300 nan 0.000 0.440 275 A N 5.337 127.799 122.820 -0.597 0.000 2.343 275 A HA 0.564 4.884 4.320 0.001 0.000 0.316 275 A C -2.294 174.875 177.584 -0.691 0.000 1.104 275 A CA -0.458 51.302 52.037 -0.461 0.000 0.768 275 A CB 0.591 19.528 19.000 -0.104 0.000 1.213 275 A HN 0.847 nan 8.150 nan 0.000 0.456 276 W N 3.630 124.577 121.300 -0.589 0.000 2.282 276 W HA 0.664 5.324 4.660 0.000 0.000 0.322 276 W C -0.470 175.931 176.519 -0.196 0.000 1.011 276 W CA -1.263 55.856 57.345 -0.377 0.000 1.392 276 W CB 0.711 30.052 29.460 -0.199 0.000 1.215 276 W HN 0.902 nan 8.180 nan 0.000 0.394 277 A N 4.958 127.773 122.820 -0.009 0.000 2.355 277 A HA 0.712 5.032 4.320 0.001 0.000 0.324 277 A C -1.253 176.384 177.584 0.088 0.000 1.117 277 A CA -0.736 51.220 52.037 -0.134 0.000 0.785 277 A CB 1.769 20.517 19.000 -0.420 0.000 1.254 277 A HN 0.598 nan 8.150 nan 0.000 0.453 278 Q N 1.228 121.108 119.800 0.134 0.000 2.310 278 Q HA 0.384 4.725 4.340 0.001 0.000 0.270 278 Q C -0.846 175.261 176.000 0.178 0.000 1.025 278 Q CA -0.590 55.307 55.803 0.157 0.000 0.772 278 Q CB 1.282 30.026 28.738 0.009 0.000 1.253 278 Q HN 0.694 nan 8.270 nan 0.000 0.450 279 K N 2.976 123.439 120.400 0.105 0.000 2.412 279 K HA 0.173 4.493 4.320 0.001 0.000 0.284 279 K C -0.561 175.965 176.600 -0.123 0.000 1.046 279 K CA -0.171 56.025 56.287 -0.153 0.000 0.999 279 K CB 0.785 33.164 32.500 -0.201 0.000 0.941 279 K HN 0.485 nan 8.250 nan 0.000 0.474 280 V N 0.000 119.835 119.914 -0.132 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.246 62.300 -0.091 0.000 1.235 280 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556