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 2p4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DCGYN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.079 0.000 1.382 1 E CA 0.000 56.439 56.400 0.065 0.000 0.976 1 E CB 0.000 29.743 29.700 0.072 0.000 0.812 2 M N 1.993 121.639 119.600 0.076 0.000 2.506 2 M HA 0.173 4.664 4.480 0.019 0.000 0.260 2 M C 0.535 176.866 176.300 0.052 0.000 1.104 2 M CA 0.344 55.694 55.300 0.083 0.000 1.112 2 M CB 0.717 33.372 32.600 0.092 0.000 1.401 2 M HN -0.105 nan 8.290 nan 0.000 0.473 3 V N 2.588 122.523 119.914 0.035 0.000 2.694 3 V HA -0.130 4.001 4.120 0.019 0.000 0.306 3 V C 0.278 176.363 176.094 -0.015 0.000 1.054 3 V CA 0.770 63.077 62.300 0.013 0.000 1.161 3 V CB 0.250 32.075 31.823 0.002 0.000 0.916 3 V HN 0.572 nan 8.190 nan 0.000 0.490 4 D N 2.348 122.735 120.400 -0.022 0.000 3.076 4 D HA -0.182 4.469 4.640 0.019 0.000 0.218 4 D C 0.941 177.197 176.300 -0.073 0.000 1.156 4 D CA 1.254 55.226 54.000 -0.047 0.000 0.921 4 D CB -1.228 39.537 40.800 -0.058 0.000 1.113 4 D HN 0.917 nan 8.370 nan 0.000 0.418 5 N N 0.268 118.940 118.700 -0.047 0.000 2.521 5 N HA -0.043 4.708 4.740 0.019 0.000 0.188 5 N C 0.512 175.998 175.510 -0.039 0.000 1.146 5 N CA 0.328 53.352 53.050 -0.042 0.000 0.893 5 N CB 0.055 38.574 38.487 0.052 0.000 0.975 5 N HN 0.362 nan 8.380 nan 0.000 0.451 6 L N -0.027 121.160 121.223 -0.060 0.000 2.387 6 L HA 0.509 4.860 4.340 0.019 0.000 0.266 6 L C 0.573 177.334 176.870 -0.182 0.000 1.059 6 L CA -0.805 53.978 54.840 -0.095 0.000 0.801 6 L CB 1.139 43.172 42.059 -0.043 0.000 1.223 6 L HN -0.002 nan 8.230 nan 0.000 0.456 7 R N -0.298 119.957 120.500 -0.409 0.000 2.774 7 R HA 0.532 4.883 4.340 0.019 0.000 0.272 7 R C -0.319 175.579 176.300 -0.670 0.000 1.000 7 R CA -0.305 55.441 56.100 -0.589 0.000 0.906 7 R CB 1.991 31.807 30.300 -0.806 0.000 1.227 7 R HN 0.840 nan 8.270 nan 0.000 0.468 8 G N 1.661 110.252 108.800 -0.348 0.000 2.173 8 G HA2 -0.232 3.739 3.960 0.019 0.000 0.174 8 G HA3 -0.232 3.739 3.960 0.019 0.000 0.174 8 G C 0.643 175.367 174.900 -0.293 0.000 1.025 8 G CA 0.325 45.297 45.100 -0.213 0.000 0.706 8 G HN 0.665 nan 8.290 nan 0.000 0.499 9 K N -0.120 120.201 120.400 -0.132 0.000 2.071 9 K HA -0.147 4.184 4.320 0.019 0.000 0.217 9 K C 1.242 177.765 176.600 -0.128 0.000 1.054 9 K CA 2.001 58.262 56.287 -0.044 0.000 0.937 9 K CB -0.178 32.290 32.500 -0.053 0.000 0.719 9 K HN 0.355 nan 8.250 nan 0.000 0.454 10 S N -0.269 115.336 115.700 -0.158 0.000 2.139 10 S HA 0.356 4.837 4.470 0.019 0.000 0.183 10 S C -0.294 174.228 174.600 -0.129 0.000 1.473 10 S CA -0.438 57.668 58.200 -0.156 0.000 1.263 10 S CB 1.511 64.602 63.200 -0.181 0.000 1.170 10 S HN 0.546 nan 8.310 nan 0.000 0.430 11 G N 0.634 109.336 108.800 -0.164 0.000 3.252 11 G HA2 0.507 4.479 3.960 0.019 0.000 0.181 11 G HA3 0.507 4.479 3.960 0.019 0.000 0.181 11 G C -1.122 173.728 174.900 -0.082 0.000 1.187 11 G CA -0.470 44.577 45.100 -0.089 0.000 0.886 11 G HN 0.253 nan 8.290 nan 0.000 0.615 12 Q N 0.406 120.213 119.800 0.013 0.000 2.916 12 Q HA 0.563 4.914 4.340 0.019 0.000 0.314 12 Q C 0.168 176.290 176.000 0.203 0.000 1.194 12 Q CA 0.442 56.295 55.803 0.083 0.000 1.079 12 Q CB 0.612 29.413 28.738 0.105 0.000 1.322 12 Q HN 1.363 nan 8.270 nan 0.000 0.500 13 G N 0.161 108.933 108.800 -0.045 0.000 2.674 13 G HA2 -0.171 3.800 3.960 0.019 0.000 0.686 13 G HA3 -0.171 3.800 3.960 0.019 0.000 0.686 13 G C -1.436 173.351 174.900 -0.188 0.000 1.195 13 G CA -1.160 43.880 45.100 -0.100 0.000 0.776 13 G HN 0.216 nan 8.290 nan 0.000 0.654 14 Y N 0.956 121.236 120.300 -0.033 0.000 2.341 14 Y HA 0.595 5.156 4.550 0.019 0.000 0.340 14 Y C 0.910 176.772 175.900 -0.063 0.000 0.997 14 Y CA -0.131 57.923 58.100 -0.077 0.000 1.149 14 Y CB 1.035 39.439 38.460 -0.094 0.000 1.171 14 Y HN 0.728 nan 8.280 nan 0.000 0.494 15 Y N 0.835 121.162 120.300 0.045 0.000 2.598 15 Y HA 0.839 5.400 4.550 0.018 0.000 0.340 15 Y C -1.379 174.537 175.900 0.026 0.000 1.038 15 Y CA -1.753 56.343 58.100 -0.006 0.000 1.100 15 Y CB 0.964 39.450 38.460 0.042 0.000 1.281 15 Y HN 0.366 nan 8.280 nan 0.000 0.488 16 V N 1.137 121.170 119.914 0.199 0.000 2.914 16 V HA 0.425 4.557 4.120 0.019 0.000 0.314 16 V C -0.913 175.292 176.094 0.186 0.000 1.084 16 V CA -0.892 61.480 62.300 0.120 0.000 0.963 16 V CB 1.863 33.700 31.823 0.023 0.000 1.025 16 V HN 1.001 nan 8.190 nan 0.000 0.432 17 E N 4.966 125.268 120.200 0.170 0.000 2.283 17 E HA 0.558 4.919 4.350 0.019 0.000 0.278 17 E C -0.866 175.773 176.600 0.065 0.000 1.027 17 E CA -0.376 56.111 56.400 0.145 0.000 0.843 17 E CB 1.088 30.888 29.700 0.167 0.000 1.062 17 E HN 0.708 nan 8.360 nan 0.000 0.401 18 M N 1.924 121.551 119.600 0.045 0.000 2.667 18 M HA 0.369 4.860 4.480 0.019 0.000 0.286 18 M C -0.885 175.429 176.300 0.022 0.000 1.270 18 M CA -0.969 54.339 55.300 0.012 0.000 0.826 18 M CB 2.556 35.152 32.600 -0.008 0.000 1.743 18 M HN 0.618 nan 8.290 nan 0.000 0.460 19 T N -0.442 114.125 114.554 0.022 0.000 2.893 19 T HA 0.803 5.164 4.350 0.019 0.000 0.293 19 T C -0.809 173.912 174.700 0.036 0.000 1.027 19 T CA -0.812 61.302 62.100 0.022 0.000 0.988 19 T CB 1.651 70.529 68.868 0.015 0.000 1.043 19 T HN 0.728 nan 8.240 nan 0.000 0.461 20 V N -0.989 118.935 119.914 0.016 0.000 2.789 20 V HA 1.002 5.133 4.120 0.019 0.000 0.311 20 V C 0.423 176.565 176.094 0.081 0.000 1.073 20 V CA 0.188 62.490 62.300 0.003 0.000 0.921 20 V CB 0.732 32.419 31.823 -0.227 0.000 1.009 20 V HN 2.146 nan 8.190 nan 0.000 0.426 21 G N 2.926 111.806 108.800 0.133 0.000 2.796 21 G HA2 0.117 4.088 3.960 0.019 0.000 0.571 21 G HA3 0.117 4.088 3.960 0.019 0.000 0.571 21 G C -0.373 174.595 174.900 0.113 0.000 1.370 21 G CA -0.261 44.947 45.100 0.180 0.000 0.856 21 G HN 1.847 nan 8.290 nan 0.000 0.538 22 S N 2.436 118.197 115.700 0.102 0.000 2.707 22 S HA 0.702 5.183 4.470 0.019 0.000 0.303 22 S C -2.254 172.377 174.600 0.051 0.000 1.132 22 S CA -0.583 57.656 58.200 0.066 0.000 1.046 22 S CB 2.791 66.028 63.200 0.061 0.000 1.004 22 S HN 0.794 nan 8.310 nan 0.000 0.483 23 P HA 0.298 nan 4.420 nan 0.000 0.274 23 P C -2.924 174.398 177.300 0.037 0.000 1.237 23 P CA -1.824 61.294 63.100 0.029 0.000 0.793 23 P CB -0.677 31.032 31.700 0.015 0.000 0.977 24 P HA 0.021 nan 4.420 nan 0.000 0.256 24 P C -0.389 176.927 177.300 0.027 0.000 1.173 24 P CA 0.855 63.974 63.100 0.033 0.000 0.768 24 P CB -0.087 31.625 31.700 0.019 0.000 0.758 25 Q N 1.938 121.763 119.800 0.041 0.000 2.303 25 Q HA 0.281 4.632 4.340 0.019 0.000 0.257 25 Q C -0.035 175.975 176.000 0.017 0.000 0.941 25 Q CA -0.394 55.426 55.803 0.029 0.000 0.931 25 Q CB 0.965 29.745 28.738 0.071 0.000 1.215 25 Q HN 0.341 nan 8.270 nan 0.000 0.437 26 T N 3.663 118.219 114.554 0.004 0.000 2.869 26 T HA 0.516 4.877 4.350 0.019 0.000 0.295 26 T C -0.243 174.459 174.700 0.004 0.000 0.987 26 T CA -0.186 61.917 62.100 0.006 0.000 1.109 26 T CB 0.305 69.177 68.868 0.006 0.000 0.932 26 T HN 0.342 nan 8.240 nan 0.000 0.518 27 L N 3.194 124.427 121.223 0.016 0.000 2.482 27 L HA 0.413 4.764 4.340 0.019 0.000 0.263 27 L C -0.321 176.577 176.870 0.047 0.000 0.957 27 L CA -0.928 53.925 54.840 0.021 0.000 0.836 27 L CB 2.274 44.344 42.059 0.018 0.000 1.324 27 L HN 0.579 nan 8.230 nan 0.000 0.406 28 N N 3.179 121.896 118.700 0.029 0.000 2.444 28 N HA 0.508 5.259 4.740 0.019 0.000 0.271 28 N C -1.065 174.511 175.510 0.111 0.000 1.069 28 N CA -0.550 52.534 53.050 0.057 0.000 0.965 28 N CB 1.216 39.577 38.487 -0.210 0.000 1.092 28 N HN 0.243 nan 8.380 nan 0.000 0.476 29 I N 2.772 123.433 120.570 0.151 0.000 2.433 29 I HA 0.236 4.418 4.170 0.019 0.000 0.292 29 I C -0.068 176.061 176.117 0.020 0.000 1.001 29 I CA -0.890 60.475 61.300 0.109 0.000 1.119 29 I CB 1.346 39.400 38.000 0.091 0.000 1.289 29 I HN 0.425 nan 8.210 nan 0.000 0.438 30 L N 7.271 128.365 121.223 -0.215 0.000 2.410 30 L HA 0.238 4.589 4.340 0.019 0.000 0.273 30 L C -0.192 176.514 176.870 -0.273 0.000 1.144 30 L CA 0.097 54.657 54.840 -0.468 0.000 0.863 30 L CB 0.772 42.097 42.059 -1.223 0.000 1.140 30 L HN 0.342 nan 8.230 nan 0.000 0.463 31 V N 4.925 124.730 119.914 -0.182 0.000 2.470 31 V HA 0.185 4.316 4.120 0.019 0.000 0.276 31 V C -0.195 175.801 176.094 -0.163 0.000 1.040 31 V CA -0.072 62.124 62.300 -0.174 0.000 1.008 31 V CB 0.875 32.612 31.823 -0.143 0.000 0.990 31 V HN 0.843 nan 8.190 nan 0.000 0.477 32 D N 2.622 122.932 120.400 -0.150 0.000 2.402 32 D HA 0.264 4.915 4.640 0.019 0.000 0.252 32 D C 0.850 177.128 176.300 -0.037 0.000 1.294 32 D CA -0.154 53.799 54.000 -0.079 0.000 0.948 32 D CB 1.483 42.253 40.800 -0.050 0.000 1.202 32 D HN 0.613 nan 8.370 nan 0.000 0.561 33 T N -0.066 114.469 114.554 -0.030 0.000 3.194 33 T HA 0.178 4.539 4.350 0.019 0.000 0.251 33 T C 1.557 176.388 174.700 0.218 0.000 1.132 33 T CA 0.243 62.369 62.100 0.042 0.000 1.028 33 T CB 0.333 69.111 68.868 -0.149 0.000 0.976 33 T HN 0.302 nan 8.240 nan 0.000 0.535 34 G N 0.880 109.786 108.800 0.177 0.000 3.042 34 G HA2 0.389 4.360 3.960 0.019 0.000 0.212 34 G HA3 0.389 4.360 3.960 0.019 0.000 0.212 34 G C 0.482 175.518 174.900 0.228 0.000 1.166 34 G CA 0.200 45.448 45.100 0.245 0.000 0.767 34 G HN 0.725 nan 8.290 nan 0.000 0.546 35 S N -1.647 114.148 115.700 0.159 0.000 2.806 35 S HA 0.664 5.145 4.470 0.019 0.000 0.306 35 S C -0.024 174.612 174.600 0.060 0.000 1.167 35 S CA -0.308 57.954 58.200 0.105 0.000 0.847 35 S CB 1.865 65.221 63.200 0.260 0.000 1.216 35 S HN -0.042 nan 8.310 nan 0.000 0.532 36 S N -0.114 115.619 115.700 0.054 0.000 3.009 36 S HA 0.374 4.855 4.470 0.019 0.000 0.254 36 S C -0.649 174.037 174.600 0.144 0.000 1.004 36 S CA -0.513 57.729 58.200 0.069 0.000 1.119 36 S CB -0.484 62.728 63.200 0.020 0.000 1.075 36 S HN 0.649 nan 8.310 nan 0.000 0.618 37 N N 1.384 120.208 118.700 0.207 0.000 2.400 37 N HA 0.465 5.216 4.740 0.019 0.000 0.288 37 N C -1.366 174.372 175.510 0.381 0.000 1.024 37 N CA -0.456 52.773 53.050 0.299 0.000 0.894 37 N CB 1.108 39.814 38.487 0.365 0.000 1.173 37 N HN 0.317 nan 8.380 nan 0.000 0.487 38 F N 2.481 122.521 119.950 0.151 0.000 2.391 38 F HA 0.647 5.185 4.527 0.018 0.000 0.359 38 F C -0.383 175.430 175.800 0.022 0.000 1.122 38 F CA -0.674 57.363 58.000 0.061 0.000 1.120 38 F CB 0.369 39.398 39.000 0.049 0.000 1.142 38 F HN 0.432 nan 8.300 nan 0.000 0.483 39 A N 5.888 128.607 122.820 -0.167 0.000 2.475 39 A HA 0.767 5.098 4.320 0.019 0.000 0.301 39 A C -1.412 175.916 177.584 -0.427 0.000 1.059 39 A CA -0.523 51.219 52.037 -0.491 0.000 0.710 39 A CB 1.788 20.271 19.000 -0.862 0.000 1.288 39 A HN 0.940 nan 8.150 nan 0.000 0.408 40 V N -0.727 118.940 119.914 -0.412 0.000 3.007 40 V HA 0.947 5.078 4.120 0.019 0.000 0.311 40 V C 0.346 176.442 176.094 0.004 0.000 1.120 40 V CA -0.216 61.990 62.300 -0.157 0.000 0.980 40 V CB 1.289 32.945 31.823 -0.278 0.000 1.033 40 V HN 1.713 nan 8.190 nan 0.000 0.429 41 G N 0.940 109.852 108.800 0.187 0.000 2.491 41 G HA2 0.559 4.531 3.960 0.019 0.000 0.242 41 G HA3 0.559 4.531 3.960 0.019 0.000 0.242 41 G C 0.513 175.511 174.900 0.163 0.000 1.266 41 G CA 0.072 45.275 45.100 0.172 0.000 0.844 41 G HN 1.966 nan 8.290 nan 0.000 0.571 42 A N 0.597 123.474 122.820 0.095 0.000 2.600 42 A HA 0.767 5.098 4.320 0.019 0.000 0.252 42 A C 0.714 178.285 177.584 -0.022 0.000 1.200 42 A CA 0.902 53.025 52.037 0.144 0.000 0.981 42 A CB 0.207 19.251 19.000 0.073 0.000 1.207 42 A HN 1.811 nan 8.150 nan 0.000 0.577 43 A N 0.753 123.349 122.820 -0.373 0.000 2.572 43 A HA 0.775 5.106 4.320 0.019 0.000 0.295 43 A C -3.168 173.797 177.584 -1.031 0.000 1.072 43 A CA -1.651 49.983 52.037 -0.672 0.000 0.691 43 A CB 1.048 19.888 19.000 -0.267 0.000 1.291 43 A HN 0.035 nan 8.150 nan 0.000 0.404 44 P HA 0.152 nan 4.420 nan 0.000 0.268 44 P C -0.876 176.257 177.300 -0.277 0.000 1.208 44 P CA 0.646 63.374 63.100 -0.621 0.000 0.777 44 P CB 0.456 31.982 31.700 -0.289 0.000 0.875 45 H N 1.751 120.634 119.070 -0.311 0.000 3.064 45 H HA 0.228 4.794 4.556 0.018 0.000 0.352 45 H C -2.178 172.994 175.328 -0.260 0.000 1.260 45 H CA -1.467 54.418 56.048 -0.271 0.000 1.160 45 H CB 1.750 31.336 29.762 -0.294 0.000 1.879 45 H HN 0.046 nan 8.280 nan 0.000 0.544 46 P HA -0.060 nan 4.420 nan 0.000 0.216 46 P C 0.686 177.982 177.300 -0.008 0.000 1.153 46 P CA 1.482 64.349 63.100 -0.388 0.000 0.858 46 P CB 0.021 31.293 31.700 -0.714 0.000 0.789 47 F N -1.273 118.723 119.950 0.077 0.000 2.713 47 F HA 0.248 4.786 4.527 0.017 0.000 0.294 47 F C 0.507 176.076 175.800 -0.385 0.000 1.152 47 F CA -0.648 57.275 58.000 -0.129 0.000 1.385 47 F CB -0.077 38.899 39.000 -0.041 0.000 0.981 47 F HN -0.192 nan 8.300 nan 0.000 0.514 48 L N 0.260 121.364 121.223 -0.200 0.000 2.376 48 L HA 0.313 4.664 4.340 0.019 0.000 0.275 48 L C 0.383 177.113 176.870 -0.234 0.000 0.987 48 L CA -0.759 53.883 54.840 -0.330 0.000 0.828 48 L CB 1.404 43.261 42.059 -0.336 0.000 1.249 48 L HN 0.153 nan 8.230 nan 0.000 0.409 49 H N 1.715 120.737 119.070 -0.080 0.000 2.512 49 H HA 0.118 4.685 4.556 0.019 0.000 0.279 49 H C 0.201 175.520 175.328 -0.016 0.000 0.999 49 H CA 0.120 56.143 56.048 -0.042 0.000 1.283 49 H CB 0.072 29.795 29.762 -0.065 0.000 1.421 49 H HN 0.471 nan 8.280 nan 0.000 0.554 50 R N -1.067 119.519 120.500 0.144 0.000 2.728 50 R HA 0.421 4.772 4.340 0.019 0.000 0.274 50 R C -1.786 174.595 176.300 0.134 0.000 1.030 50 R CA -1.157 54.986 56.100 0.073 0.000 0.876 50 R CB 1.581 31.874 30.300 -0.012 0.000 1.259 50 R HN 0.194 nan 8.270 nan 0.000 0.468 51 Y N -2.211 118.075 120.300 -0.025 0.000 2.725 51 Y HA 0.508 5.069 4.550 0.019 0.000 0.333 51 Y C -1.761 174.174 175.900 0.059 0.000 1.242 51 Y CA -1.641 56.452 58.100 -0.011 0.000 1.059 51 Y CB 0.713 39.142 38.460 -0.051 0.000 1.306 51 Y HN 0.585 nan 8.280 nan 0.000 0.454 52 Y N 2.902 123.251 120.300 0.082 0.000 2.480 52 Y HA 0.360 4.921 4.550 0.018 0.000 0.341 52 Y C -0.601 175.299 175.900 0.000 0.000 1.031 52 Y CA -0.741 57.346 58.100 -0.022 0.000 1.295 52 Y CB 0.795 39.231 38.460 -0.041 0.000 1.162 52 Y HN 0.637 nan 8.280 nan 0.000 0.523 53 Q N 7.107 126.747 119.800 -0.267 0.000 2.466 53 Q HA 0.290 4.641 4.340 0.019 0.000 0.242 53 Q C 0.919 176.556 176.000 -0.605 0.000 1.046 53 Q CA -0.468 55.121 55.803 -0.356 0.000 0.841 53 Q CB 1.189 29.780 28.738 -0.244 0.000 1.193 53 Q HN 0.798 nan 8.270 nan 0.000 0.508 54 R N 1.081 121.049 120.500 -0.887 0.000 2.091 54 R HA -0.230 4.121 4.340 0.019 0.000 0.238 54 R C 1.507 177.506 176.300 -0.502 0.000 1.136 54 R CA 1.753 57.255 56.100 -0.997 0.000 0.959 54 R CB 0.095 29.602 30.300 -1.321 0.000 0.856 54 R HN 0.553 nan 8.270 nan 0.000 0.437 55 Q N 0.470 120.078 119.800 -0.320 0.000 2.308 55 Q HA -0.120 4.231 4.340 0.019 0.000 0.209 55 Q C 1.445 177.381 176.000 -0.107 0.000 0.985 55 Q CA 1.099 56.810 55.803 -0.153 0.000 0.881 55 Q CB -0.174 28.501 28.738 -0.105 0.000 0.917 55 Q HN 0.382 nan 8.270 nan 0.000 0.443 56 L N -0.522 120.620 121.223 -0.135 0.000 2.607 56 L HA 0.226 4.578 4.340 0.019 0.000 0.228 56 L C 0.480 177.330 176.870 -0.033 0.000 1.123 56 L CA -0.292 54.504 54.840 -0.074 0.000 0.890 56 L CB 0.341 42.352 42.059 -0.080 0.000 1.103 56 L HN -0.017 nan 8.230 nan 0.000 0.468 57 S N -0.406 115.277 115.700 -0.028 0.000 2.429 57 S HA 0.180 4.661 4.470 0.019 0.000 0.302 57 S C 1.234 175.889 174.600 0.092 0.000 1.115 57 S CA -0.435 57.801 58.200 0.060 0.000 1.095 57 S CB 1.329 64.609 63.200 0.133 0.000 0.987 57 S HN 0.322 nan 8.310 nan 0.000 0.474 58 S N 3.012 118.759 115.700 0.078 0.000 2.453 58 S HA -0.080 4.401 4.470 0.019 0.000 0.231 58 S C 1.298 175.953 174.600 0.092 0.000 1.005 58 S CA 1.102 59.346 58.200 0.073 0.000 0.949 58 S CB -0.670 62.559 63.200 0.049 0.000 0.774 58 S HN 0.813 nan 8.310 nan 0.000 0.510 59 T N -1.661 112.963 114.554 0.117 0.000 3.122 59 T HA 0.242 4.604 4.350 0.019 0.000 0.250 59 T C 0.142 174.941 174.700 0.165 0.000 1.067 59 T CA -0.579 61.590 62.100 0.115 0.000 0.966 59 T CB -0.636 68.293 68.868 0.102 0.000 1.002 59 T HN 0.440 nan 8.240 nan 0.000 0.542 60 Y N 3.031 123.372 120.300 0.068 0.000 2.397 60 Y HA 0.418 4.979 4.550 0.018 0.000 0.335 60 Y C 0.163 176.097 175.900 0.058 0.000 1.213 60 Y CA -1.155 56.994 58.100 0.082 0.000 1.391 60 Y CB 0.503 38.999 38.460 0.061 0.000 1.293 60 Y HN 0.011 nan 8.280 nan 0.000 0.557 61 R N 4.567 124.589 120.500 -0.797 0.000 2.473 61 R HA 0.150 4.501 4.340 0.019 0.000 0.303 61 R C -1.721 174.007 176.300 -0.953 0.000 1.002 61 R CA -0.933 54.773 56.100 -0.655 0.000 0.884 61 R CB 1.077 31.221 30.300 -0.261 0.000 1.173 61 R HN 0.634 nan 8.270 nan 0.000 0.464 62 D N 3.620 123.575 120.400 -0.742 0.000 2.339 62 D HA 0.085 4.736 4.640 0.019 0.000 0.241 62 D C 0.760 176.979 176.300 -0.136 0.000 1.183 62 D CA -0.225 53.567 54.000 -0.346 0.000 0.859 62 D CB 1.049 41.831 40.800 -0.030 0.000 1.067 62 D HN 0.477 nan 8.370 nan 0.000 0.484 63 L N 3.506 124.688 121.223 -0.068 0.000 2.610 63 L HA 0.127 4.479 4.340 0.019 0.000 0.232 63 L C 0.715 177.592 176.870 0.012 0.000 1.149 63 L CA -0.040 54.788 54.840 -0.020 0.000 0.872 63 L CB -0.364 41.700 42.059 0.009 0.000 0.992 63 L HN 0.487 nan 8.230 nan 0.000 0.447 64 R N 0.959 121.475 120.500 0.028 0.000 3.059 64 R HA -0.206 4.145 4.340 0.019 0.000 0.251 64 R C -0.179 176.147 176.300 0.043 0.000 0.886 64 R CA 0.515 56.639 56.100 0.039 0.000 0.634 64 R CB -1.599 28.716 30.300 0.024 0.000 1.282 64 R HN 0.271 nan 8.270 nan 0.000 0.487 65 K N -0.014 120.421 120.400 0.059 0.000 2.580 65 K HA 0.386 4.717 4.320 0.019 0.000 0.258 65 K C -0.309 176.341 176.600 0.083 0.000 0.936 65 K CA -0.057 56.266 56.287 0.061 0.000 0.852 65 K CB 1.662 34.195 32.500 0.054 0.000 1.329 65 K HN 0.230 nan 8.250 nan 0.000 0.430 66 G N 1.396 110.245 108.800 0.081 0.000 2.504 66 G HA2 0.586 4.557 3.960 0.019 0.000 0.288 66 G HA3 0.586 4.557 3.960 0.019 0.000 0.288 66 G C -1.220 173.752 174.900 0.120 0.000 1.182 66 G CA -0.492 44.671 45.100 0.105 0.000 0.894 66 G HN 0.434 nan 8.290 nan 0.000 0.521 67 V N 0.465 120.479 119.914 0.167 0.000 2.971 67 V HA 0.728 4.859 4.120 0.019 0.000 0.309 67 V C -2.041 174.154 176.094 0.167 0.000 1.130 67 V CA -0.979 61.418 62.300 0.161 0.000 0.964 67 V CB 2.019 33.969 31.823 0.212 0.000 1.029 67 V HN 0.832 nan 8.190 nan 0.000 0.427 68 Y N 5.080 125.303 120.300 -0.128 0.000 2.373 68 Y HA 0.799 5.360 4.550 0.018 0.000 0.336 68 Y C -1.324 174.260 175.900 -0.528 0.000 0.979 68 Y CA -0.852 57.084 58.100 -0.274 0.000 1.080 68 Y CB 2.124 40.483 38.460 -0.169 0.000 1.190 68 Y HN 0.472 nan 8.280 nan 0.000 0.446 69 V N 9.042 127.982 119.914 -1.623 0.000 2.482 69 V HA 0.498 4.630 4.120 0.019 0.000 0.295 69 V C -2.587 172.511 176.094 -1.660 0.000 1.026 69 V CA -1.579 59.719 62.300 -1.669 0.000 0.856 69 V CB 2.061 32.815 31.823 -1.782 0.000 1.001 69 V HN 0.687 nan 8.190 nan 0.000 0.424 70 P HA 0.532 nan 4.420 nan 0.000 0.304 70 P C -1.759 175.169 177.300 -0.621 0.000 1.360 70 P CA -0.496 62.152 63.100 -0.753 0.000 0.869 70 P CB 1.351 32.777 31.700 -0.457 0.000 0.988 71 Y N -0.239 119.961 120.300 -0.166 0.000 2.587 71 Y HA 0.261 4.822 4.550 0.018 0.000 0.337 71 Y C 2.265 178.158 175.900 -0.011 0.000 1.065 71 Y CA -0.409 57.662 58.100 -0.048 0.000 1.126 71 Y CB 0.675 39.157 38.460 0.037 0.000 1.279 71 Y HN 0.200 nan 8.280 nan 0.000 0.489 72 T N -0.461 114.198 114.554 0.175 0.000 2.714 72 T HA -0.281 4.080 4.350 0.019 0.000 0.268 72 T C 0.487 175.246 174.700 0.099 0.000 1.036 72 T CA 1.681 63.835 62.100 0.090 0.000 1.148 72 T CB -0.164 68.739 68.868 0.059 0.000 0.856 72 T HN 0.520 nan 8.240 nan 0.000 0.462 73 Q N 0.061 119.947 119.800 0.144 0.000 2.533 73 Q HA 0.472 4.823 4.340 0.019 0.000 0.251 73 Q C -0.538 175.574 176.000 0.186 0.000 0.966 73 Q CA -0.258 55.623 55.803 0.129 0.000 0.714 73 Q CB 0.787 29.579 28.738 0.090 0.000 1.284 73 Q HN 0.489 nan 8.270 nan 0.000 0.478 74 G N 2.701 111.623 108.800 0.204 0.000 2.515 74 G HA2 -0.042 3.929 3.960 0.019 0.000 0.686 74 G HA3 -0.042 3.929 3.960 0.019 0.000 0.686 74 G C -1.601 173.482 174.900 0.305 0.000 1.274 74 G CA -0.386 44.876 45.100 0.269 0.000 0.874 74 G HN 0.620 nan 8.290 nan 0.000 0.631 75 K N -0.885 119.653 120.400 0.229 0.000 2.607 75 K HA 0.755 5.086 4.320 0.019 0.000 0.287 75 K C -0.925 175.663 176.600 -0.019 0.000 0.996 75 K CA -1.018 55.264 56.287 -0.007 0.000 0.876 75 K CB 1.827 34.291 32.500 -0.059 0.000 1.496 75 K HN 1.672 nan 8.250 nan 0.000 0.415 76 W N 0.092 121.277 121.300 -0.192 0.000 3.137 76 W HA 0.567 5.238 4.660 0.019 0.000 0.324 76 W C -1.490 175.002 176.519 -0.045 0.000 1.253 76 W CA -0.625 56.611 57.345 -0.181 0.000 1.183 76 W CB 1.109 30.293 29.460 -0.461 0.000 1.424 76 W HN 0.628 nan 8.180 nan 0.000 0.566 77 E N 0.254 120.742 120.200 0.482 0.000 2.277 77 E HA 0.709 5.071 4.350 0.019 0.000 0.266 77 E C -0.301 176.567 176.600 0.447 0.000 0.901 77 E CA -0.664 55.989 56.400 0.422 0.000 0.782 77 E CB 2.753 32.608 29.700 0.259 0.000 1.228 77 E HN 0.722 nan 8.360 nan 0.000 0.424 78 G N 1.015 110.040 108.800 0.375 0.000 2.554 78 G HA2 0.326 4.297 3.960 0.019 0.000 0.306 78 G HA3 0.326 4.297 3.960 0.019 0.000 0.306 78 G C -1.515 173.499 174.900 0.190 0.000 1.320 78 G CA -0.700 44.542 45.100 0.237 0.000 0.800 78 G HN 0.400 nan 8.290 nan 0.000 0.481 79 E N 0.223 120.508 120.200 0.141 0.000 2.165 79 E HA 0.452 4.813 4.350 0.019 0.000 0.266 79 E C -0.266 176.428 176.600 0.158 0.000 0.889 79 E CA -0.520 55.964 56.400 0.140 0.000 0.756 79 E CB 2.418 32.192 29.700 0.124 0.000 1.131 79 E HN 0.286 nan 8.360 nan 0.000 0.411 80 L N 2.320 123.632 121.223 0.148 0.000 2.439 80 L HA 0.581 4.932 4.340 0.019 0.000 0.269 80 L C 0.726 177.680 176.870 0.139 0.000 1.179 80 L CA 0.112 55.037 54.840 0.142 0.000 0.828 80 L CB 0.697 42.826 42.059 0.117 0.000 1.106 80 L HN 0.730 nan 8.230 nan 0.000 0.467 81 G N 0.430 109.315 108.800 0.141 0.000 2.451 81 G HA2 0.504 4.475 3.960 0.019 0.000 0.292 81 G HA3 0.504 4.475 3.960 0.019 0.000 0.292 81 G C -1.215 173.743 174.900 0.097 0.000 1.427 81 G CA -0.176 44.966 45.100 0.070 0.000 0.792 81 G HN 0.608 nan 8.290 nan 0.000 0.498 82 T N -1.798 112.763 114.554 0.012 0.000 2.916 82 T HA 0.812 5.173 4.350 0.019 0.000 0.292 82 T C -1.307 173.478 174.700 0.142 0.000 1.055 82 T CA -0.624 61.531 62.100 0.091 0.000 1.009 82 T CB 2.966 71.864 68.868 0.050 0.000 1.118 82 T HN 0.656 nan 8.240 nan 0.000 0.497 83 D N -0.219 120.292 120.400 0.185 0.000 2.692 83 D HA 0.365 5.016 4.640 0.019 0.000 0.303 83 D C -1.105 175.293 176.300 0.164 0.000 1.278 83 D CA -0.649 53.477 54.000 0.210 0.000 0.852 83 D CB 1.860 42.853 40.800 0.323 0.000 1.375 83 D HN 0.657 nan 8.370 nan 0.000 0.453 84 L N 1.155 122.464 121.223 0.144 0.000 2.305 84 L HA 0.520 4.872 4.340 0.019 0.000 0.281 84 L C -0.147 176.801 176.870 0.131 0.000 1.085 84 L CA -0.651 54.257 54.840 0.114 0.000 0.813 84 L CB 1.383 43.492 42.059 0.082 0.000 1.157 84 L HN 0.088 nan 8.230 nan 0.000 0.436 85 V N 2.053 122.057 119.914 0.151 0.000 2.864 85 V HA 0.587 4.719 4.120 0.019 0.000 0.314 85 V C -0.213 175.956 176.094 0.125 0.000 1.073 85 V CA -0.450 61.955 62.300 0.175 0.000 0.956 85 V CB 2.177 34.190 31.823 0.318 0.000 1.023 85 V HN 0.799 nan 8.190 nan 0.000 0.435 86 S N 2.426 118.177 115.700 0.086 0.000 2.564 86 S HA 0.724 5.205 4.470 0.019 0.000 0.274 86 S C -1.005 173.610 174.600 0.024 0.000 1.124 86 S CA -0.465 57.765 58.200 0.051 0.000 0.869 86 S CB 1.715 64.928 63.200 0.021 0.000 1.105 86 S HN 0.547 nan 8.310 nan 0.000 0.472 87 I N 3.354 123.933 120.570 0.015 0.000 2.464 87 I HA 0.287 4.468 4.170 0.019 0.000 0.277 87 I C -2.022 174.066 176.117 -0.048 0.000 1.040 87 I CA -2.158 59.138 61.300 -0.007 0.000 1.153 87 I CB 1.759 39.772 38.000 0.021 0.000 1.274 87 I HN 0.391 nan 8.210 nan 0.000 0.469 88 P HA -0.200 nan 4.420 nan 0.000 0.216 88 P C 0.647 177.709 177.300 -0.397 0.000 1.157 88 P CA 1.615 64.540 63.100 -0.292 0.000 0.880 88 P CB 0.050 31.508 31.700 -0.404 0.000 0.791 89 H N -1.441 117.644 119.070 0.024 0.000 2.539 89 H HA 0.506 5.073 4.556 0.018 0.000 0.293 89 H C 1.001 176.346 175.328 0.028 0.000 1.156 89 H CA 0.049 56.111 56.048 0.024 0.000 1.012 89 H CB -0.181 29.593 29.762 0.020 0.000 1.600 89 H HN 0.107 nan 8.280 nan 0.000 0.538 90 G N 0.910 109.754 108.800 0.074 0.000 3.176 90 G HA2 0.338 4.310 3.960 0.019 0.000 0.272 90 G HA3 0.338 4.310 3.960 0.019 0.000 0.272 90 G C -2.630 172.304 174.900 0.056 0.000 1.349 90 G CA -1.515 43.629 45.100 0.074 0.000 0.953 90 G HN -0.085 nan 8.290 nan 0.000 0.559 91 P HA 0.032 nan 4.420 nan 0.000 0.268 91 P C -0.630 176.681 177.300 0.018 0.000 1.205 91 P CA -0.301 62.822 63.100 0.039 0.000 0.771 91 P CB 0.738 32.459 31.700 0.034 0.000 0.858 92 N N 2.704 121.413 118.700 0.014 0.000 2.434 92 N HA 0.168 4.919 4.740 0.019 0.000 0.273 92 N C -0.423 175.083 175.510 -0.008 0.000 1.210 92 N CA 0.100 53.151 53.050 0.001 0.000 0.992 92 N CB -0.407 38.083 38.487 0.005 0.000 1.355 92 N HN 0.250 nan 8.380 nan 0.000 0.495 93 V N 0.102 120.008 119.914 -0.013 0.000 3.226 93 V HA 0.690 4.821 4.120 0.019 0.000 0.304 93 V C -0.425 175.657 176.094 -0.021 0.000 1.336 93 V CA -0.821 61.461 62.300 -0.029 0.000 1.066 93 V CB 1.864 33.654 31.823 -0.055 0.000 1.087 93 V HN 0.274 nan 8.190 nan 0.000 0.451 94 T N 1.310 115.844 114.554 -0.033 0.000 2.952 94 T HA 0.767 5.128 4.350 0.019 0.000 0.305 94 T C -0.828 173.847 174.700 -0.041 0.000 1.064 94 T CA -0.168 61.923 62.100 -0.014 0.000 1.008 94 T CB 1.492 70.358 68.868 -0.003 0.000 1.078 94 T HN 1.929 nan 8.240 nan 0.000 0.459 95 V N 1.317 121.214 119.914 -0.028 0.000 2.971 95 V HA 0.762 4.893 4.120 0.019 0.000 0.309 95 V C -0.743 175.346 176.094 -0.008 0.000 1.130 95 V CA -1.400 60.856 62.300 -0.073 0.000 0.964 95 V CB 2.119 33.818 31.823 -0.207 0.000 1.029 95 V HN 0.869 nan 8.190 nan 0.000 0.427 96 R N 2.842 123.334 120.500 -0.014 0.000 2.216 96 R HA 0.792 5.143 4.340 0.019 0.000 0.332 96 R C -0.179 176.149 176.300 0.046 0.000 1.056 96 R CA 0.445 56.567 56.100 0.036 0.000 0.901 96 R CB 0.855 31.169 30.300 0.022 0.000 1.039 96 R HN 1.266 nan 8.270 nan 0.000 0.456 97 A N 4.154 127.058 122.820 0.140 0.000 2.384 97 A HA 0.442 4.773 4.320 0.019 0.000 0.312 97 A C -0.936 176.797 177.584 0.248 0.000 1.113 97 A CA -1.052 51.109 52.037 0.208 0.000 0.779 97 A CB 1.215 20.458 19.000 0.405 0.000 1.307 97 A HN 0.778 nan 8.150 nan 0.000 0.436 98 N N 0.449 119.296 118.700 0.246 0.000 2.513 98 N HA 0.398 5.149 4.740 0.019 0.000 0.268 98 N C -0.956 174.707 175.510 0.254 0.000 1.180 98 N CA 0.550 53.726 53.050 0.209 0.000 0.948 98 N CB 0.812 39.406 38.487 0.178 0.000 1.083 98 N HN 0.512 nan 8.380 nan 0.000 0.455 99 I N 0.917 121.573 120.570 0.142 0.000 2.534 99 I HA 0.312 4.493 4.170 0.019 0.000 0.288 99 I C -0.397 175.716 176.117 -0.006 0.000 1.077 99 I CA -0.973 60.305 61.300 -0.037 0.000 1.051 99 I CB 1.957 39.875 38.000 -0.136 0.000 1.234 99 I HN 0.378 nan 8.210 nan 0.000 0.425 100 A N 5.090 127.842 122.820 -0.115 0.000 2.252 100 A HA 0.764 5.095 4.320 0.019 0.000 0.309 100 A C 0.194 177.667 177.584 -0.184 0.000 1.285 100 A CA -0.452 51.539 52.037 -0.077 0.000 0.900 100 A CB 0.633 19.593 19.000 -0.067 0.000 1.157 100 A HN 0.794 nan 8.150 nan 0.000 0.536 101 A N 4.028 126.840 122.820 -0.013 0.000 2.376 101 A HA 0.514 4.845 4.320 0.019 0.000 0.298 101 A C 0.118 177.672 177.584 -0.049 0.000 1.271 101 A CA -0.257 51.794 52.037 0.024 0.000 0.926 101 A CB -0.529 18.526 19.000 0.093 0.000 1.141 101 A HN 0.767 nan 8.150 nan 0.000 0.539 102 I N 3.607 124.093 120.570 -0.141 0.000 2.505 102 I HA 0.051 4.232 4.170 0.019 0.000 0.287 102 I C 1.585 177.716 176.117 0.023 0.000 1.104 102 I CA 0.357 61.582 61.300 -0.125 0.000 1.387 102 I CB 0.979 38.822 38.000 -0.263 0.000 1.404 102 I HN 0.863 nan 8.210 nan 0.000 0.528 103 T N 1.280 115.874 114.554 0.067 0.000 3.018 103 T HA 0.225 4.586 4.350 0.019 0.000 0.246 103 T C 0.579 175.335 174.700 0.093 0.000 1.026 103 T CA -0.052 62.085 62.100 0.061 0.000 1.081 103 T CB 0.466 69.367 68.868 0.055 0.000 0.970 103 T HN 0.349 nan 8.240 nan 0.000 0.475 104 E N 2.150 122.432 120.200 0.137 0.000 2.224 104 E HA 0.614 4.975 4.350 0.019 0.000 0.265 104 E C -1.067 175.653 176.600 0.200 0.000 0.878 104 E CA -0.389 56.101 56.400 0.150 0.000 0.759 104 E CB 2.171 31.946 29.700 0.125 0.000 1.164 104 E HN 0.541 nan 8.360 nan 0.000 0.414 105 S N 1.236 117.060 115.700 0.207 0.000 2.588 105 S HA 0.696 5.177 4.470 0.019 0.000 0.275 105 S C -1.152 173.574 174.600 0.210 0.000 1.130 105 S CA -0.985 57.340 58.200 0.208 0.000 0.855 105 S CB 2.500 65.793 63.200 0.155 0.000 1.116 105 S HN 0.291 nan 8.310 nan 0.000 0.472 106 D N 0.234 120.758 120.400 0.207 0.000 2.736 106 D HA 0.384 5.035 4.640 0.019 0.000 0.243 106 D C -0.997 175.436 176.300 0.221 0.000 1.304 106 D CA -0.414 53.703 54.000 0.194 0.000 0.934 106 D CB 0.757 41.650 40.800 0.155 0.000 1.382 106 D HN 0.699 nan 8.370 nan 0.000 0.571 107 K N 2.207 122.742 120.400 0.226 0.000 3.035 107 K HA -0.258 4.073 4.320 0.019 0.000 0.262 107 K C -0.030 176.724 176.600 0.257 0.000 1.024 107 K CA 0.556 56.977 56.287 0.224 0.000 0.748 107 K CB -1.209 31.396 32.500 0.174 0.000 1.247 107 K HN 0.453 nan 8.250 nan 0.000 0.482 108 F N 0.059 120.045 119.950 0.060 0.000 2.482 108 F HA 0.274 4.811 4.527 0.018 0.000 0.278 108 F C 0.556 176.334 175.800 -0.037 0.000 0.969 108 F CA -0.109 57.873 58.000 -0.030 0.000 1.223 108 F CB 0.373 39.271 39.000 -0.170 0.000 1.140 108 F HN -0.036 nan 8.300 nan 0.000 0.672 109 F N 2.955 122.897 119.950 -0.012 0.000 2.541 109 F HA 0.202 4.741 4.527 0.018 0.000 0.378 109 F C 0.079 175.760 175.800 -0.198 0.000 1.068 109 F CA -0.128 57.643 58.000 -0.381 0.000 1.199 109 F CB 0.081 38.867 39.000 -0.356 0.000 1.091 109 F HN -0.196 nan 8.300 nan 0.000 0.555 110 I N 4.040 124.399 120.570 -0.351 0.000 2.312 110 I HA 0.054 4.235 4.170 0.019 0.000 0.291 110 I C 0.409 176.285 176.117 -0.401 0.000 1.031 110 I CA -0.391 60.757 61.300 -0.253 0.000 1.293 110 I CB 0.679 38.568 38.000 -0.185 0.000 1.403 110 I HN 0.612 nan 8.210 nan 0.000 0.484 111 N N 5.304 123.600 118.700 -0.674 0.000 2.411 111 N HA 0.004 4.755 4.740 0.019 0.000 0.265 111 N C 1.122 176.347 175.510 -0.477 0.000 1.266 111 N CA 0.990 53.466 53.050 -0.957 0.000 0.889 111 N CB 0.399 37.785 38.487 -1.835 0.000 1.069 111 N HN 0.996 nan 8.380 nan 0.000 0.476 112 G N 1.710 110.330 108.800 -0.301 0.000 2.217 112 G HA2 -0.379 3.592 3.960 0.019 0.000 0.246 112 G HA3 -0.379 3.592 3.960 0.019 0.000 0.246 112 G C 1.031 175.874 174.900 -0.095 0.000 0.990 112 G CA 0.604 45.623 45.100 -0.134 0.000 0.627 112 G HN 0.797 nan 8.290 nan 0.000 0.522 113 S N 0.532 116.110 115.700 -0.205 0.000 2.383 113 S HA -0.121 4.361 4.470 0.019 0.000 0.229 113 S C 1.399 175.923 174.600 -0.127 0.000 1.030 113 S CA 1.814 59.911 58.200 -0.172 0.000 1.002 113 S CB -0.321 62.575 63.200 -0.507 0.000 0.829 113 S HN 1.792 nan 8.310 nan 0.000 0.467 114 N N -0.271 118.298 118.700 -0.219 0.000 3.003 114 N HA -0.107 4.644 4.740 0.019 0.000 0.237 114 N C -0.528 174.638 175.510 -0.573 0.000 0.969 114 N CA 1.235 54.050 53.050 -0.392 0.000 0.941 114 N CB -1.757 36.530 38.487 -0.334 0.000 1.098 114 N HN 0.870 nan 8.380 nan 0.000 0.563 115 W N -0.229 120.826 121.300 -0.407 0.000 2.666 115 W HA 0.692 5.362 4.660 0.018 0.000 0.334 115 W C 0.066 176.523 176.519 -0.104 0.000 1.051 115 W CA -0.647 56.464 57.345 -0.390 0.000 1.224 115 W CB 0.630 29.910 29.460 -0.299 0.000 1.405 115 W HN -0.048 nan 8.180 nan 0.000 0.513 116 E N 1.808 122.146 120.200 0.230 0.000 2.526 116 E HA 0.318 4.679 4.350 0.019 0.000 0.208 116 E C 0.728 177.595 176.600 0.445 0.000 0.997 116 E CA 0.086 56.589 56.400 0.172 0.000 0.961 116 E CB 1.330 31.051 29.700 0.034 0.000 1.030 116 E HN 0.609 nan 8.360 nan 0.000 0.483 117 G N 0.123 109.239 108.800 0.527 0.000 2.687 117 G HA2 0.665 4.636 3.960 0.019 0.000 0.291 117 G HA3 0.665 4.636 3.960 0.019 0.000 0.291 117 G C -1.685 173.376 174.900 0.268 0.000 1.420 117 G CA -0.723 44.611 45.100 0.390 0.000 0.796 117 G HN 0.079 nan 8.290 nan 0.000 0.485 118 I N -0.261 120.428 120.570 0.198 0.000 2.533 118 I HA 0.614 4.795 4.170 0.019 0.000 0.290 118 I C -1.591 174.649 176.117 0.206 0.000 1.056 118 I CA -1.177 60.183 61.300 0.100 0.000 1.057 118 I CB 2.097 40.234 38.000 0.229 0.000 1.240 118 I HN 0.423 nan 8.210 nan 0.000 0.423 119 L N 8.183 129.437 121.223 0.052 0.000 2.335 119 L HA 0.614 4.965 4.340 0.019 0.000 0.268 119 L C 0.082 176.935 176.870 -0.029 0.000 1.037 119 L CA -0.068 54.752 54.840 -0.033 0.000 0.895 119 L CB 0.810 42.695 42.059 -0.289 0.000 1.266 119 L HN 0.645 nan 8.230 nan 0.000 0.439 120 G N 4.895 113.755 108.800 0.100 0.000 2.389 120 G HA2 0.310 4.281 3.960 0.019 0.000 0.287 120 G HA3 0.310 4.281 3.960 0.019 0.000 0.287 120 G C 0.531 175.457 174.900 0.044 0.000 1.126 120 G CA -0.352 44.810 45.100 0.103 0.000 1.073 120 G HN 0.733 nan 8.290 nan 0.000 0.429 121 L N 2.003 123.212 121.223 -0.023 0.000 2.592 121 L HA 0.225 4.576 4.340 0.019 0.000 0.227 121 L C 2.004 178.899 176.870 0.043 0.000 1.127 121 L CA -0.122 54.687 54.840 -0.052 0.000 0.884 121 L CB -0.160 41.703 42.059 -0.326 0.000 1.065 121 L HN 0.580 nan 8.230 nan 0.000 0.457 122 A N -0.809 122.015 122.820 0.006 0.000 2.296 122 A HA 0.323 4.654 4.320 0.019 0.000 0.276 122 A C -0.641 176.747 177.584 -0.327 0.000 1.356 122 A CA -0.079 51.818 52.037 -0.234 0.000 0.825 122 A CB -0.036 18.874 19.000 -0.148 0.000 1.308 122 A HN 0.108 nan 8.150 nan 0.000 0.515 123 Y N -1.471 118.722 120.300 -0.178 0.000 2.335 123 Y HA 0.424 4.985 4.550 0.018 0.000 0.323 123 Y C 1.647 177.530 175.900 -0.028 0.000 1.224 123 Y CA 0.175 58.235 58.100 -0.067 0.000 1.241 123 Y CB 0.929 39.350 38.460 -0.065 0.000 1.235 123 Y HN 0.729 nan 8.280 nan 0.000 0.492 124 A N 1.509 124.444 122.820 0.192 0.000 1.929 124 A HA -0.387 3.944 4.320 0.019 0.000 0.221 124 A C 2.077 179.713 177.584 0.088 0.000 1.211 124 A CA 2.467 54.575 52.037 0.119 0.000 0.657 124 A CB -0.966 18.104 19.000 0.115 0.000 0.827 124 A HN 0.978 nan 8.150 nan 0.000 0.462 125 E N 0.306 120.571 120.200 0.108 0.000 2.164 125 E HA -0.237 4.124 4.350 0.019 0.000 0.206 125 E C 1.525 178.164 176.600 0.065 0.000 1.032 125 E CA 2.172 58.624 56.400 0.088 0.000 0.832 125 E CB -0.441 29.335 29.700 0.126 0.000 0.742 125 E HN 0.844 nan 8.360 nan 0.000 0.460 126 I N -2.492 118.082 120.570 0.007 0.000 3.904 126 I HA 0.443 4.624 4.170 0.019 0.000 0.333 126 I C 0.552 176.614 176.117 -0.091 0.000 1.361 126 I CA -0.352 60.894 61.300 -0.091 0.000 1.116 126 I CB 0.052 37.819 38.000 -0.389 0.000 1.028 126 I HN 0.049 nan 8.210 nan 0.000 0.398 127 A N 1.991 124.794 122.820 -0.029 0.000 2.407 127 A HA 0.594 4.925 4.320 0.019 0.000 0.248 127 A C 0.085 177.655 177.584 -0.025 0.000 1.082 127 A CA -0.286 51.744 52.037 -0.010 0.000 0.785 127 A CB 0.415 19.440 19.000 0.042 0.000 1.020 127 A HN 0.331 nan 8.150 nan 0.000 0.489 128 R N 1.441 121.916 120.500 -0.042 0.000 2.604 128 R HA 0.412 4.763 4.340 0.019 0.000 0.287 128 R C -2.256 174.050 176.300 0.010 0.000 0.970 128 R CA -2.491 53.576 56.100 -0.054 0.000 0.946 128 R CB 0.247 30.450 30.300 -0.161 0.000 1.127 128 R HN 0.389 nan 8.270 nan 0.000 0.473 129 P HA -0.102 nan 4.420 nan 0.000 0.216 129 P C -0.287 177.019 177.300 0.010 0.000 1.153 129 P CA 1.431 64.539 63.100 0.014 0.000 0.848 129 P CB 0.368 32.088 31.700 0.033 0.000 0.787 130 D N -2.391 118.021 120.400 0.020 0.000 2.752 130 D HA 0.039 4.690 4.640 0.019 0.000 0.313 130 D C -0.629 175.688 176.300 0.029 0.000 1.225 130 D CA -0.458 53.554 54.000 0.021 0.000 0.976 130 D CB 0.279 41.092 40.800 0.021 0.000 1.443 130 D HN -0.079 nan 8.370 nan 0.000 0.515 131 D N -1.220 119.198 120.400 0.030 0.000 2.358 131 D HA -0.075 4.576 4.640 0.019 0.000 0.241 131 D C 1.397 177.722 176.300 0.042 0.000 1.094 131 D CA 0.380 54.404 54.000 0.040 0.000 0.907 131 D CB -0.002 40.821 40.800 0.037 0.000 0.893 131 D HN 0.254 nan 8.370 nan 0.000 0.528 132 S N -0.517 115.206 115.700 0.038 0.000 2.501 132 S HA -0.005 4.476 4.470 0.019 0.000 0.220 132 S C 0.821 175.449 174.600 0.046 0.000 0.997 132 S CA -0.560 57.662 58.200 0.037 0.000 0.919 132 S CB -0.320 62.898 63.200 0.031 0.000 0.778 132 S HN 0.262 nan 8.310 nan 0.000 0.523 133 L N 3.488 124.744 121.223 0.056 0.000 2.401 133 L HA 0.353 4.704 4.340 0.019 0.000 0.283 133 L C 0.241 177.161 176.870 0.083 0.000 1.151 133 L CA -0.181 54.702 54.840 0.072 0.000 0.942 133 L CB -0.164 41.945 42.059 0.083 0.000 1.283 133 L HN 0.302 nan 8.230 nan 0.000 0.442 134 E N 6.037 126.282 120.200 0.074 0.000 2.694 134 E HA -0.004 4.357 4.350 0.019 0.000 0.250 134 E C -2.122 174.538 176.600 0.099 0.000 0.963 134 E CA -1.099 55.344 56.400 0.073 0.000 0.949 134 E CB 0.493 30.221 29.700 0.046 0.000 0.911 134 E HN 0.425 nan 8.360 nan 0.000 0.500 135 P HA -0.010 nan 4.420 nan 0.000 0.274 135 P C -0.046 177.339 177.300 0.141 0.000 1.256 135 P CA -0.327 62.861 63.100 0.148 0.000 0.795 135 P CB 0.375 32.154 31.700 0.131 0.000 1.038 136 F N 0.791 120.760 119.950 0.032 0.000 2.069 136 F HA -0.225 4.313 4.527 0.019 0.000 0.298 136 F C 2.020 177.781 175.800 -0.065 0.000 1.113 136 F CA 1.583 59.547 58.000 -0.061 0.000 1.214 136 F CB -0.727 38.132 39.000 -0.236 0.000 0.978 136 F HN 0.181 nan 8.300 nan 0.000 0.474 137 F N 1.221 121.143 119.950 -0.048 0.000 2.216 137 F HA -0.206 4.332 4.527 0.019 0.000 0.300 137 F C 2.371 178.084 175.800 -0.145 0.000 1.085 137 F CA 1.965 59.890 58.000 -0.124 0.000 1.326 137 F CB -0.623 38.389 39.000 0.022 0.000 1.027 137 F HN 0.037 nan 8.300 nan 0.000 0.497 138 D N -0.876 119.517 120.400 -0.012 0.000 2.144 138 D HA -0.137 4.514 4.640 0.019 0.000 0.200 138 D C 2.366 178.571 176.300 -0.158 0.000 0.978 138 D CA 1.470 55.453 54.000 -0.028 0.000 0.833 138 D CB -0.003 40.830 40.800 0.054 0.000 0.961 138 D HN 0.250 nan 8.370 nan 0.000 0.470 139 S N 0.951 116.511 115.700 -0.233 0.000 2.355 139 S HA -0.139 4.342 4.470 0.019 0.000 0.222 139 S C 1.946 176.319 174.600 -0.377 0.000 1.031 139 S CA 0.342 58.386 58.200 -0.260 0.000 0.993 139 S CB -0.288 62.756 63.200 -0.260 0.000 0.859 139 S HN 0.166 nan 8.310 nan 0.000 0.453 140 L N 2.134 122.978 121.223 -0.631 0.000 2.043 140 L HA -0.103 4.248 4.340 0.019 0.000 0.212 140 L C 2.130 178.720 176.870 -0.467 0.000 1.075 140 L CA 1.729 56.173 54.840 -0.659 0.000 0.752 140 L CB -0.716 40.763 42.059 -0.968 0.000 0.891 140 L HN 0.151 nan 8.230 nan 0.000 0.432 141 V N -0.658 118.989 119.914 -0.444 0.000 2.379 141 V HA -0.246 3.885 4.120 0.019 0.000 0.245 141 V C 2.562 178.569 176.094 -0.145 0.000 1.044 141 V CA 2.003 64.150 62.300 -0.254 0.000 1.036 141 V CB -0.635 31.099 31.823 -0.149 0.000 0.664 141 V HN 0.434 nan 8.190 nan 0.000 0.453 142 K N -0.241 120.077 120.400 -0.136 0.000 2.148 142 K HA -0.128 4.203 4.320 0.019 0.000 0.204 142 K C 2.008 178.545 176.600 -0.105 0.000 1.050 142 K CA 1.166 57.401 56.287 -0.088 0.000 0.942 142 K CB -0.089 32.369 32.500 -0.069 0.000 0.724 142 K HN 0.507 nan 8.250 nan 0.000 0.446 143 Q N 0.013 119.722 119.800 -0.152 0.000 2.360 143 Q HA 0.022 4.373 4.340 0.019 0.000 0.202 143 Q C 0.120 176.008 176.000 -0.187 0.000 0.915 143 Q CA 0.370 56.081 55.803 -0.153 0.000 0.943 143 Q CB 0.874 29.520 28.738 -0.154 0.000 1.064 143 Q HN 0.313 nan 8.270 nan 0.000 0.511 144 T N -5.189 109.245 114.554 -0.200 0.000 2.626 144 T HA 0.228 4.589 4.350 0.019 0.000 0.299 144 T C -0.046 174.546 174.700 -0.180 0.000 1.181 144 T CA -0.726 61.223 62.100 -0.252 0.000 1.053 144 T CB 0.648 69.401 68.868 -0.192 0.000 1.566 144 T HN 0.133 nan 8.240 nan 0.000 0.486 145 H N -1.191 117.848 119.070 -0.052 0.000 2.586 145 H HA 0.474 5.041 4.556 0.018 0.000 0.273 145 H C 0.379 175.691 175.328 -0.026 0.000 0.997 145 H CA -0.431 55.597 56.048 -0.032 0.000 1.177 145 H CB 0.554 30.305 29.762 -0.017 0.000 1.471 145 H HN 0.221 nan 8.280 nan 0.000 0.538 146 V N 3.781 123.723 119.914 0.047 0.000 2.644 146 V HA -0.050 4.081 4.120 0.019 0.000 0.305 146 V C -1.807 174.313 176.094 0.044 0.000 1.053 146 V CA -0.963 61.352 62.300 0.025 0.000 1.186 146 V CB 0.415 32.205 31.823 -0.054 0.000 0.895 146 V HN 0.175 nan 8.190 nan 0.000 0.490 147 P HA 0.061 nan 4.420 nan 0.000 0.269 147 P C -0.074 177.343 177.300 0.195 0.000 1.215 147 P CA -0.275 62.895 63.100 0.116 0.000 0.780 147 P CB 0.312 32.077 31.700 0.109 0.000 0.898 148 N N 2.523 121.346 118.700 0.203 0.000 3.254 148 N HA 0.190 4.941 4.740 0.019 0.000 0.308 148 N C -0.827 174.883 175.510 0.334 0.000 1.281 148 N CA 0.013 53.263 53.050 0.334 0.000 1.212 148 N CB -1.261 37.371 38.487 0.242 0.000 1.478 148 N HN 0.304 nan 8.380 nan 0.000 0.548 149 L N -1.927 119.517 121.223 0.368 0.000 2.794 149 L HA 0.703 5.054 4.340 0.019 0.000 0.261 149 L C -1.523 175.425 176.870 0.129 0.000 0.989 149 L CA -1.288 53.605 54.840 0.089 0.000 0.900 149 L CB 1.115 43.184 42.059 0.017 0.000 1.473 149 L HN -0.024 nan 8.230 nan 0.000 0.414 150 F N -1.129 118.743 119.950 -0.130 0.000 2.662 150 F HA 0.925 5.463 4.527 0.018 0.000 0.312 150 F C -0.886 174.852 175.800 -0.103 0.000 1.113 150 F CA -0.797 57.129 58.000 -0.124 0.000 0.951 150 F CB 1.825 40.646 39.000 -0.299 0.000 1.344 150 F HN 0.510 nan 8.300 nan 0.000 0.462 151 S N 1.641 117.430 115.700 0.148 0.000 2.526 151 S HA 0.809 5.290 4.470 0.019 0.000 0.293 151 S C -1.170 173.483 174.600 0.088 0.000 1.092 151 S CA -0.744 57.413 58.200 -0.072 0.000 0.980 151 S CB 1.725 64.818 63.200 -0.177 0.000 1.048 151 S HN 0.619 nan 8.310 nan 0.000 0.483 152 L N 2.437 123.650 121.223 -0.017 0.000 2.409 152 L HA 0.555 4.906 4.340 0.019 0.000 0.272 152 L C -0.487 176.456 176.870 0.121 0.000 0.980 152 L CA -0.375 54.515 54.840 0.083 0.000 0.826 152 L CB 1.940 44.068 42.059 0.115 0.000 1.268 152 L HN 0.542 nan 8.230 nan 0.000 0.407 153 Q N 4.687 124.577 119.800 0.149 0.000 2.347 153 Q HA 0.513 4.864 4.340 0.019 0.000 0.265 153 Q C -1.746 174.202 176.000 -0.086 0.000 1.024 153 Q CA -0.552 55.333 55.803 0.136 0.000 0.731 153 Q CB 1.555 30.391 28.738 0.163 0.000 1.245 153 Q HN 0.621 nan 8.270 nan 0.000 0.472 154 L N 3.488 124.587 121.223 -0.208 0.000 2.272 154 L HA 0.493 4.844 4.340 0.019 0.000 0.289 154 L C -0.619 176.072 176.870 -0.300 0.000 1.032 154 L CA -0.877 53.610 54.840 -0.587 0.000 0.810 154 L CB 1.355 42.881 42.059 -0.889 0.000 1.205 154 L HN 0.657 nan 8.230 nan 0.000 0.422 155 C N 3.399 122.600 119.300 -0.165 0.000 2.246 155 C HA 0.544 5.015 4.460 0.019 0.000 0.329 155 C C 1.204 176.265 174.990 0.118 0.000 1.221 155 C CA -0.775 58.250 59.018 0.011 0.000 1.697 155 C CB -0.061 27.688 27.740 0.015 0.000 2.312 155 C HN 0.940 nan 8.230 nan 0.000 0.509 156 G N 1.778 110.621 108.800 0.071 0.000 2.580 156 G HA2 0.512 4.483 3.960 0.019 0.000 0.278 156 G HA3 0.512 4.483 3.960 0.019 0.000 0.278 156 G C 0.572 175.436 174.900 -0.060 0.000 1.212 156 G CA 0.310 45.440 45.100 0.050 0.000 0.939 156 G HN 0.879 nan 8.290 nan 0.000 0.513 157 A N -1.982 120.735 122.820 -0.172 0.000 1.999 157 A HA 0.543 4.874 4.320 0.019 0.000 0.200 157 A C 1.857 179.299 177.584 -0.237 0.000 1.363 157 A CA 1.279 53.073 52.037 -0.404 0.000 0.844 157 A CB -0.206 18.239 19.000 -0.925 0.000 0.954 157 A HN 2.296 nan 8.150 nan 0.000 0.481 158 G N -1.523 107.223 108.800 -0.090 0.000 2.234 158 G HA2 -0.169 3.802 3.960 0.019 0.000 0.235 158 G HA3 -0.169 3.802 3.960 0.019 0.000 0.235 158 G C 0.126 175.235 174.900 0.349 0.000 0.997 158 G CA 0.418 45.616 45.100 0.164 0.000 0.623 158 G HN 1.459 nan 8.290 nan 0.000 0.514 159 F N -0.241 119.763 119.950 0.090 0.000 2.599 159 F HA 0.838 5.376 4.527 0.018 0.000 0.311 159 F C -2.719 173.091 175.800 0.017 0.000 1.076 159 F CA -3.307 54.727 58.000 0.057 0.000 0.937 159 F CB 1.052 40.079 39.000 0.045 0.000 1.282 159 F HN -0.019 nan 8.300 nan 0.000 0.460 160 P HA 0.325 nan 4.420 nan 0.000 0.281 160 P C -1.148 176.160 177.300 0.014 0.000 1.252 160 P CA -0.061 63.022 63.100 -0.028 0.000 0.778 160 P CB 1.710 33.400 31.700 -0.015 0.000 0.895 161 L N 3.681 124.866 121.223 -0.064 0.000 2.307 161 L HA 0.361 4.713 4.340 0.019 0.000 0.284 161 L C 1.450 178.318 176.870 -0.005 0.000 1.023 161 L CA -0.850 53.981 54.840 -0.015 0.000 0.810 161 L CB 1.097 43.110 42.059 -0.076 0.000 1.231 161 L HN 0.471 nan 8.230 nan 0.000 0.423 162 N N 1.510 120.222 118.700 0.020 0.000 2.317 162 N HA -0.040 4.711 4.740 0.019 0.000 0.245 162 N C 0.736 176.247 175.510 0.002 0.000 1.294 162 N CA -0.630 52.425 53.050 0.009 0.000 0.924 162 N CB 0.736 39.233 38.487 0.016 0.000 1.186 162 N HN 0.617 nan 8.380 nan 0.000 0.495 163 Q N 0.797 120.596 119.800 -0.001 0.000 2.082 163 Q HA -0.293 4.058 4.340 0.019 0.000 0.211 163 Q C 1.942 177.947 176.000 0.008 0.000 1.002 163 Q CA 3.158 58.961 55.803 -0.000 0.000 0.868 163 Q CB -0.742 27.995 28.738 -0.002 0.000 0.931 163 Q HN 0.793 nan 8.270 nan 0.000 0.414 164 S N -1.326 114.380 115.700 0.010 0.000 2.522 164 S HA -0.038 4.443 4.470 0.019 0.000 0.227 164 S C 1.517 176.126 174.600 0.016 0.000 0.986 164 S CA 0.793 59.000 58.200 0.013 0.000 0.929 164 S CB -0.172 63.035 63.200 0.012 0.000 0.769 164 S HN 0.554 nan 8.310 nan 0.000 0.529 165 E N 0.777 120.987 120.200 0.018 0.000 2.122 165 E HA 0.023 4.384 4.350 0.019 0.000 0.190 165 E C 1.900 178.505 176.600 0.007 0.000 0.977 165 E CA 0.921 57.334 56.400 0.022 0.000 0.820 165 E CB -0.116 29.608 29.700 0.040 0.000 0.770 165 E HN 0.412 nan 8.360 nan 0.000 0.462 166 V N 1.722 121.635 119.914 -0.001 0.000 2.626 166 V HA -0.206 3.925 4.120 0.019 0.000 0.252 166 V C 2.152 178.252 176.094 0.010 0.000 1.067 166 V CA 1.226 63.519 62.300 -0.012 0.000 1.081 166 V CB -0.442 31.375 31.823 -0.009 0.000 0.686 166 V HN 0.219 nan 8.190 nan 0.000 0.468 167 L N 0.385 121.623 121.223 0.025 0.000 2.023 167 L HA 0.084 4.435 4.340 0.019 0.000 0.205 167 L C 1.923 178.806 176.870 0.021 0.000 1.073 167 L CA 1.421 56.285 54.840 0.040 0.000 0.745 167 L CB -0.522 41.555 42.059 0.031 0.000 0.900 167 L HN 0.278 nan 8.230 nan 0.000 0.435 168 A N 0.184 123.011 122.820 0.012 0.000 3.258 168 A HA 0.450 4.781 4.320 0.019 0.000 0.275 168 A C 0.058 177.642 177.584 -0.000 0.000 1.452 168 A CA 0.044 52.084 52.037 0.005 0.000 1.120 168 A CB -0.571 18.434 19.000 0.009 0.000 1.107 168 A HN 0.336 nan 8.150 nan 0.000 0.651 169 S N -1.259 114.434 115.700 -0.012 0.000 2.548 169 S HA 0.429 4.910 4.470 0.019 0.000 0.278 169 S C -0.695 173.884 174.600 -0.035 0.000 1.150 169 S CA -0.654 57.537 58.200 -0.015 0.000 0.907 169 S CB 0.621 63.820 63.200 -0.002 0.000 1.108 169 S HN 0.414 nan 8.310 nan 0.000 0.459 170 V N 2.909 122.803 119.914 -0.033 0.000 2.644 170 V HA 0.301 4.432 4.120 0.019 0.000 0.305 170 V C 1.660 177.740 176.094 -0.023 0.000 1.053 170 V CA 1.305 63.581 62.300 -0.041 0.000 1.186 170 V CB 0.717 32.519 31.823 -0.035 0.000 0.895 170 V HN 1.222 nan 8.190 nan 0.000 0.490 171 G N 2.278 111.066 108.800 -0.021 0.000 2.921 171 G HA2 0.576 4.548 3.960 0.019 0.000 0.213 171 G HA3 0.576 4.548 3.960 0.019 0.000 0.213 171 G C 0.495 175.443 174.900 0.079 0.000 1.143 171 G CA 0.615 45.764 45.100 0.081 0.000 0.764 171 G HN 1.371 nan 8.290 nan 0.000 0.542 172 G N -1.006 107.789 108.800 -0.009 0.000 2.350 172 G HA2 0.366 4.337 3.960 0.019 0.000 0.282 172 G HA3 0.366 4.337 3.960 0.019 0.000 0.282 172 G C -1.354 173.527 174.900 -0.033 0.000 1.314 172 G CA -0.173 44.899 45.100 -0.046 0.000 0.915 172 G HN 0.561 nan 8.290 nan 0.000 0.499 173 S N -0.145 115.549 115.700 -0.010 0.000 2.521 173 S HA 0.746 5.227 4.470 0.019 0.000 0.295 173 S C -0.373 174.262 174.600 0.058 0.000 1.098 173 S CA -0.478 57.739 58.200 0.028 0.000 0.999 173 S CB 1.657 64.887 63.200 0.050 0.000 1.034 173 S HN 0.696 nan 8.310 nan 0.000 0.483 174 M N 4.510 124.142 119.600 0.052 0.000 2.018 174 M HA 0.424 4.915 4.480 0.019 0.000 0.311 174 M C -1.745 174.613 176.300 0.097 0.000 0.928 174 M CA -0.646 54.687 55.300 0.056 0.000 0.911 174 M CB 0.289 32.879 32.600 -0.017 0.000 1.447 174 M HN 0.446 nan 8.290 nan 0.000 0.407 175 I N 6.135 126.796 120.570 0.152 0.000 2.301 175 I HA 0.263 4.444 4.170 0.019 0.000 0.292 175 I C -0.144 176.090 176.117 0.195 0.000 1.046 175 I CA -0.509 60.887 61.300 0.161 0.000 1.282 175 I CB 0.292 38.402 38.000 0.184 0.000 1.409 175 I HN 0.607 nan 8.210 nan 0.000 0.484 176 I N 5.199 125.885 120.570 0.192 0.000 2.325 176 I HA 0.445 4.626 4.170 0.019 0.000 0.291 176 I C 1.195 177.465 176.117 0.254 0.000 1.019 176 I CA 0.329 61.798 61.300 0.282 0.000 1.302 176 I CB 1.080 39.238 38.000 0.263 0.000 1.401 176 I HN 0.847 nan 8.210 nan 0.000 0.485 177 G N 3.549 112.541 108.800 0.320 0.000 2.157 177 G HA2 -0.031 3.941 3.960 0.019 0.000 0.248 177 G HA3 -0.031 3.941 3.960 0.019 0.000 0.248 177 G C 0.264 175.256 174.900 0.153 0.000 0.979 177 G CA -0.178 45.061 45.100 0.231 0.000 0.650 177 G HN 1.229 nan 8.290 nan 0.000 0.529 178 G N -1.263 107.621 108.800 0.139 0.000 2.490 178 G HA2 0.652 4.623 3.960 0.019 0.000 0.308 178 G HA3 0.652 4.623 3.960 0.019 0.000 0.308 178 G C -1.529 173.423 174.900 0.087 0.000 1.286 178 G CA -0.338 44.818 45.100 0.094 0.000 0.825 178 G HN 0.794 nan 8.290 nan 0.000 0.479 179 I N 0.176 120.785 120.570 0.065 0.000 2.582 179 I HA 0.387 4.568 4.170 0.019 0.000 0.292 179 I C -1.633 174.504 176.117 0.033 0.000 1.066 179 I CA -0.572 60.785 61.300 0.095 0.000 1.053 179 I CB 2.606 40.616 38.000 0.016 0.000 1.241 179 I HN 0.440 nan 8.210 nan 0.000 0.421 180 D N 3.315 123.775 120.400 0.099 0.000 2.441 180 D HA 0.275 4.926 4.640 0.019 0.000 0.231 180 D C 1.013 177.284 176.300 -0.048 0.000 1.073 180 D CA -0.266 53.730 54.000 -0.007 0.000 0.850 180 D CB 0.773 41.577 40.800 0.006 0.000 1.062 180 D HN 0.410 nan 8.370 nan 0.000 0.524 181 H N 1.572 120.694 119.070 0.087 0.000 2.518 181 H HA -0.116 4.451 4.556 0.019 0.000 0.292 181 H C 1.909 177.094 175.328 -0.238 0.000 1.068 181 H CA 1.353 57.375 56.048 -0.044 0.000 1.275 181 H CB 0.073 29.782 29.762 -0.088 0.000 1.375 181 H HN 0.431 nan 8.280 nan 0.000 0.563 182 S N 0.342 116.009 115.700 -0.055 0.000 2.515 182 S HA -0.012 4.469 4.470 0.019 0.000 0.231 182 S C 1.982 176.495 174.600 -0.146 0.000 0.987 182 S CA 0.197 58.338 58.200 -0.099 0.000 0.936 182 S CB -0.439 62.727 63.200 -0.057 0.000 0.766 182 S HN 0.299 nan 8.310 nan 0.000 0.528 183 L N 0.287 121.370 121.223 -0.234 0.000 2.554 183 L HA 0.277 4.628 4.340 0.019 0.000 0.226 183 L C 0.518 177.269 176.870 -0.199 0.000 1.137 183 L CA -0.035 54.599 54.840 -0.343 0.000 0.863 183 L CB -0.339 41.232 42.059 -0.812 0.000 0.985 183 L HN 0.615 nan 8.230 nan 0.000 0.451 184 Y N -2.407 117.729 120.300 -0.274 0.000 2.625 184 Y HA 0.658 5.219 4.550 0.019 0.000 0.338 184 Y C -0.482 175.418 175.900 0.001 0.000 1.123 184 Y CA -1.659 56.391 58.100 -0.082 0.000 1.046 184 Y CB 0.811 39.277 38.460 0.010 0.000 1.299 184 Y HN -0.111 nan 8.280 nan 0.000 0.464 185 T N -0.687 113.907 114.554 0.067 0.000 2.924 185 T HA 0.802 5.163 4.350 0.019 0.000 0.291 185 T C 0.425 175.207 174.700 0.135 0.000 1.045 185 T CA -0.308 61.779 62.100 -0.022 0.000 1.015 185 T CB 1.101 69.980 68.868 0.018 0.000 1.103 185 T HN 2.251 nan 8.240 nan 0.000 0.496 186 G N 1.429 110.274 108.800 0.074 0.000 2.598 186 G HA2 -0.072 3.899 3.960 0.019 0.000 0.244 186 G HA3 -0.072 3.899 3.960 0.019 0.000 0.244 186 G C -0.182 174.860 174.900 0.238 0.000 1.302 186 G CA -0.266 44.922 45.100 0.146 0.000 0.903 186 G HN 1.203 nan 8.290 nan 0.000 0.575 187 S N -0.860 114.985 115.700 0.241 0.000 2.687 187 S HA 0.690 5.171 4.470 0.019 0.000 0.283 187 S C 0.243 174.934 174.600 0.152 0.000 1.170 187 S CA -0.527 57.781 58.200 0.180 0.000 1.008 187 S CB 1.550 64.767 63.200 0.027 0.000 1.026 187 S HN 0.659 nan 8.310 nan 0.000 0.541 188 L N 1.714 122.904 121.223 -0.055 0.000 2.282 188 L HA 0.438 4.789 4.340 0.019 0.000 0.288 188 L C -1.371 175.212 176.870 -0.479 0.000 1.033 188 L CA -0.328 54.358 54.840 -0.258 0.000 0.807 188 L CB 0.733 42.591 42.059 -0.334 0.000 1.209 188 L HN 0.656 nan 8.230 nan 0.000 0.423 189 W N 2.908 123.876 121.300 -0.552 0.000 2.529 189 W HA 0.449 5.120 4.660 0.019 0.000 0.321 189 W C -0.745 175.308 176.519 -0.777 0.000 1.047 189 W CA -0.250 56.624 57.345 -0.785 0.000 1.216 189 W CB 1.085 29.596 29.460 -1.583 0.000 1.357 189 W HN 0.212 nan 8.180 nan 0.000 0.489 190 Y N 1.544 121.757 120.300 -0.145 0.000 2.360 190 Y HA 0.499 5.060 4.550 0.019 0.000 0.337 190 Y C 0.581 176.732 175.900 0.418 0.000 1.039 190 Y CA -0.791 57.359 58.100 0.084 0.000 1.109 190 Y CB 2.029 40.481 38.460 -0.012 0.000 1.201 190 Y HN 0.168 nan 8.280 nan 0.000 0.458 191 T N 4.915 119.825 114.554 0.593 0.000 2.856 191 T HA 0.518 4.879 4.350 0.019 0.000 0.283 191 T C -2.891 171.997 174.700 0.314 0.000 1.008 191 T CA -2.703 59.694 62.100 0.495 0.000 0.997 191 T CB 1.037 70.148 68.868 0.404 0.000 0.992 191 T HN 0.242 nan 8.240 nan 0.000 0.454 192 P HA 0.295 nan 4.420 nan 0.000 0.271 192 P C -0.481 176.928 177.300 0.181 0.000 1.216 192 P CA -0.234 62.976 63.100 0.183 0.000 0.771 192 P CB 0.244 32.032 31.700 0.147 0.000 0.864 193 I N 3.959 124.637 120.570 0.180 0.000 2.406 193 I HA 0.086 4.267 4.170 0.019 0.000 0.293 193 I C 2.028 178.244 176.117 0.165 0.000 1.101 193 I CA 0.027 61.453 61.300 0.210 0.000 1.334 193 I CB 0.329 38.477 38.000 0.247 0.000 1.421 193 I HN 0.448 nan 8.210 nan 0.000 0.513 194 R N 5.310 125.919 120.500 0.182 0.000 2.083 194 R HA -0.035 4.317 4.340 0.019 0.000 0.237 194 R C 0.784 177.156 176.300 0.121 0.000 1.137 194 R CA 1.417 57.608 56.100 0.152 0.000 0.951 194 R CB 0.278 30.686 30.300 0.182 0.000 0.851 194 R HN 0.527 nan 8.270 nan 0.000 0.434 195 R N 0.310 120.914 120.500 0.174 0.000 2.535 195 R HA 0.087 4.438 4.340 0.019 0.000 0.274 195 R C -1.481 174.914 176.300 0.158 0.000 1.090 195 R CA -0.342 55.813 56.100 0.092 0.000 0.930 195 R CB 1.683 31.978 30.300 -0.008 0.000 1.223 195 R HN 0.151 nan 8.270 nan 0.000 0.441 196 E N 4.713 124.844 120.200 -0.115 0.000 1.999 196 E HA 0.022 4.383 4.350 0.019 0.000 0.296 196 E C 0.224 176.700 176.600 -0.207 0.000 1.187 196 E CA 0.068 56.161 56.400 -0.512 0.000 1.229 196 E CB 0.102 29.204 29.700 -0.996 0.000 1.131 196 E HN 0.477 nan 8.360 nan 0.000 0.478 197 W N 0.511 121.717 121.300 -0.157 0.000 4.386 197 W HA 0.199 4.870 4.660 0.018 0.000 0.195 197 W C -0.040 176.440 176.519 -0.064 0.000 1.368 197 W CA -0.178 57.123 57.345 -0.074 0.000 2.422 197 W CB -0.531 28.892 29.460 -0.061 0.000 1.149 197 W HN -0.018 nan 8.180 nan 0.000 0.805 198 Y N 0.131 120.178 120.300 -0.421 0.000 2.418 198 Y HA 0.334 4.896 4.550 0.019 0.000 0.327 198 Y C -0.231 175.592 175.900 -0.128 0.000 1.309 198 Y CA -0.707 57.167 58.100 -0.376 0.000 1.423 198 Y CB 0.271 38.341 38.460 -0.650 0.000 1.423 198 Y HN -0.192 nan 8.280 nan 0.000 0.532 199 Y N 1.076 121.561 120.300 0.309 0.000 2.636 199 Y HA 0.102 4.663 4.550 0.018 0.000 0.334 199 Y C 0.375 176.424 175.900 0.249 0.000 1.286 199 Y CA -0.328 57.978 58.100 0.344 0.000 1.688 199 Y CB -0.277 38.422 38.460 0.399 0.000 1.662 199 Y HN 0.413 nan 8.280 nan 0.000 0.465 200 E N 2.302 122.699 120.200 0.329 0.000 2.338 200 E HA 0.432 4.793 4.350 0.019 0.000 0.272 200 E C -0.684 176.074 176.600 0.264 0.000 1.029 200 E CA -0.488 56.078 56.400 0.278 0.000 0.872 200 E CB 0.807 30.743 29.700 0.395 0.000 1.015 200 E HN 0.369 nan 8.360 nan 0.000 0.417 201 V N 1.359 121.397 119.914 0.207 0.000 3.156 201 V HA 0.651 4.782 4.120 0.019 0.000 0.310 201 V C -0.588 175.587 176.094 0.136 0.000 1.234 201 V CA -1.047 61.357 62.300 0.173 0.000 1.065 201 V CB 1.560 33.480 31.823 0.162 0.000 1.088 201 V HN 0.653 nan 8.190 nan 0.000 0.451 202 I N 1.223 121.853 120.570 0.100 0.000 2.466 202 I HA 0.513 4.694 4.170 0.019 0.000 0.289 202 I C -0.878 175.262 176.117 0.037 0.000 1.026 202 I CA -0.480 60.873 61.300 0.087 0.000 1.078 202 I CB 2.044 40.101 38.000 0.095 0.000 1.249 202 I HN 0.502 nan 8.210 nan 0.000 0.429 203 I N 6.401 127.006 120.570 0.059 0.000 2.353 203 I HA 0.151 4.332 4.170 0.019 0.000 0.293 203 I C 1.083 177.264 176.117 0.106 0.000 0.992 203 I CA -0.347 60.968 61.300 0.025 0.000 1.268 203 I CB 1.757 39.768 38.000 0.018 0.000 1.387 203 I HN 0.492 nan 8.210 nan 0.000 0.478 204 V N 2.964 122.912 119.914 0.056 0.000 3.644 204 V HA 0.391 4.522 4.120 0.019 0.000 0.267 204 V C 0.552 176.708 176.094 0.102 0.000 1.277 204 V CA 0.213 62.562 62.300 0.082 0.000 1.096 204 V CB -0.086 31.741 31.823 0.007 0.000 0.828 204 V HN 0.896 nan 8.190 nan 0.000 0.446 205 R N -0.407 120.115 120.500 0.036 0.000 2.725 205 R HA 0.598 4.949 4.340 0.019 0.000 0.254 205 R C -2.463 173.739 176.300 -0.163 0.000 1.076 205 R CA -0.370 55.695 56.100 -0.059 0.000 0.940 205 R CB 2.370 32.462 30.300 -0.347 0.000 1.260 205 R HN 0.068 nan 8.270 nan 0.000 0.466 206 V N 2.648 122.356 119.914 -0.343 0.000 2.604 206 V HA 0.539 4.671 4.120 0.019 0.000 0.305 206 V C -0.545 175.481 176.094 -0.113 0.000 1.043 206 V CA -0.715 61.398 62.300 -0.311 0.000 0.888 206 V CB 1.941 33.398 31.823 -0.609 0.000 0.995 206 V HN 0.774 nan 8.190 nan 0.000 0.429 207 E N 3.471 123.646 120.200 -0.043 0.000 2.293 207 E HA 0.593 4.954 4.350 0.019 0.000 0.270 207 E C -1.576 175.020 176.600 -0.007 0.000 0.879 207 E CA -0.799 55.600 56.400 -0.003 0.000 0.756 207 E CB 2.470 32.204 29.700 0.058 0.000 1.208 207 E HN 0.381 nan 8.360 nan 0.000 0.428 208 I N 3.420 123.995 120.570 0.008 0.000 2.420 208 I HA 0.214 4.395 4.170 0.019 0.000 0.282 208 I C -0.218 175.930 176.117 0.050 0.000 1.019 208 I CA -0.718 60.601 61.300 0.032 0.000 1.130 208 I CB 0.448 38.459 38.000 0.019 0.000 1.262 208 I HN 0.595 nan 8.210 nan 0.000 0.454 209 N N 5.148 123.892 118.700 0.074 0.000 2.725 209 N HA -0.201 4.550 4.740 0.019 0.000 0.251 209 N C 1.244 176.784 175.510 0.050 0.000 1.031 209 N CA 1.337 54.432 53.050 0.075 0.000 0.720 209 N CB -0.735 37.801 38.487 0.082 0.000 0.930 209 N HN 1.094 nan 8.380 nan 0.000 0.543 210 G N -1.029 107.796 108.800 0.041 0.000 2.245 210 G HA2 -0.391 3.580 3.960 0.019 0.000 0.264 210 G HA3 -0.391 3.580 3.960 0.019 0.000 0.264 210 G C -0.003 174.910 174.900 0.021 0.000 0.985 210 G CA 0.680 45.801 45.100 0.035 0.000 0.625 210 G HN 0.681 nan 8.290 nan 0.000 0.536 211 Q N 1.144 120.955 119.800 0.018 0.000 2.314 211 Q HA 0.424 4.775 4.340 0.019 0.000 0.257 211 Q C -0.302 175.696 176.000 -0.003 0.000 0.975 211 Q CA -0.533 55.273 55.803 0.005 0.000 0.933 211 Q CB 0.466 29.208 28.738 0.006 0.000 1.195 211 Q HN 0.303 nan 8.270 nan 0.000 0.426 212 D N 3.538 123.928 120.400 -0.016 0.000 2.487 212 D HA -0.097 4.554 4.640 0.019 0.000 0.243 212 D C 0.575 176.875 176.300 -0.000 0.000 1.154 212 D CA 0.011 53.996 54.000 -0.024 0.000 0.876 212 D CB 0.830 41.601 40.800 -0.049 0.000 1.161 212 D HN 0.556 nan 8.370 nan 0.000 0.478 213 L N 3.881 125.115 121.223 0.017 0.000 2.465 213 L HA 0.025 4.376 4.340 0.019 0.000 0.224 213 L C 1.164 178.087 176.870 0.089 0.000 1.145 213 L CA 0.849 55.721 54.840 0.053 0.000 0.834 213 L CB -1.051 41.049 42.059 0.067 0.000 0.944 213 L HN 0.724 nan 8.230 nan 0.000 0.451 214 K N 0.636 121.086 120.400 0.083 0.000 4.430 214 K HA -0.236 4.095 4.320 0.019 0.000 0.283 214 K C -0.695 175.929 176.600 0.040 0.000 0.845 214 K CA 0.581 56.898 56.287 0.051 0.000 0.819 214 K CB -0.786 31.718 32.500 0.008 0.000 1.735 214 K HN 0.312 nan 8.250 nan 0.000 0.429 215 M N 0.941 120.568 119.600 0.044 0.000 2.658 215 M HA 0.179 4.670 4.480 0.019 0.000 0.295 215 M C -0.398 175.739 176.300 -0.272 0.000 1.248 215 M CA -1.117 54.114 55.300 -0.114 0.000 0.843 215 M CB 1.380 33.890 32.600 -0.149 0.000 1.749 215 M HN 0.177 nan 8.290 nan 0.000 0.464 216 D N 0.910 121.148 120.400 -0.270 0.000 2.450 216 D HA 0.056 4.707 4.640 0.019 0.000 0.247 216 D C 1.123 177.154 176.300 -0.448 0.000 1.162 216 D CA -0.284 53.564 54.000 -0.253 0.000 0.879 216 D CB 1.025 41.721 40.800 -0.174 0.000 1.163 216 D HN 0.757 nan 8.370 nan 0.000 0.472 217 C N 3.819 122.920 119.300 -0.331 0.000 2.403 217 C HA -0.108 4.364 4.460 0.019 0.000 0.282 217 C C 2.168 177.030 174.990 -0.213 0.000 1.297 217 C CA 0.238 59.067 59.018 -0.316 0.000 1.785 217 C CB -0.787 26.947 27.740 -0.010 0.000 1.963 217 C HN 0.665 nan 8.230 nan 0.000 0.507 218 K N 0.908 121.233 120.400 -0.125 0.000 2.160 218 K HA -0.150 4.181 4.320 0.019 0.000 0.206 218 K C 2.174 178.765 176.600 -0.014 0.000 1.047 218 K CA 1.743 58.030 56.287 -0.001 0.000 0.930 218 K CB -0.193 32.325 32.500 0.030 0.000 0.720 218 K HN 0.599 nan 8.250 nan 0.000 0.450 219 E N 0.111 120.199 120.200 -0.186 0.000 2.153 219 E HA -0.177 4.185 4.350 0.019 0.000 0.194 219 E C 1.812 178.429 176.600 0.029 0.000 0.988 219 E CA 1.275 57.589 56.400 -0.143 0.000 0.811 219 E CB -0.233 29.305 29.700 -0.269 0.000 0.746 219 E HN 0.570 nan 8.360 nan 0.000 0.466 220 Y N 0.664 120.999 120.300 0.057 0.000 2.497 220 Y HA -0.032 4.529 4.550 0.018 0.000 0.292 220 Y C 1.332 177.264 175.900 0.054 0.000 1.137 220 Y CA 0.239 58.367 58.100 0.046 0.000 1.285 220 Y CB 0.201 38.674 38.460 0.022 0.000 0.991 220 Y HN 0.030 nan 8.280 nan 0.000 0.556 221 N N -1.137 117.686 118.700 0.205 0.000 2.299 221 N HA -0.048 4.704 4.740 0.019 0.000 0.246 221 N C -0.750 174.834 175.510 0.124 0.000 1.254 221 N CA -0.199 52.944 53.050 0.155 0.000 0.879 221 N CB 0.120 38.710 38.487 0.172 0.000 1.214 221 N HN 0.143 nan 8.380 nan 0.000 0.510 222 Y N 3.392 123.648 120.300 -0.074 0.000 2.802 222 Y HA -0.059 4.501 4.550 0.017 0.000 0.351 222 Y C 1.051 176.707 175.900 -0.405 0.000 1.237 222 Y CA 0.628 58.555 58.100 -0.289 0.000 1.599 222 Y CB -0.293 38.043 38.460 -0.208 0.000 1.214 222 Y HN 0.226 nan 8.280 nan 0.000 0.520 223 D N 2.032 121.945 120.400 -0.812 0.000 3.402 223 D HA -0.210 4.441 4.640 0.019 0.000 0.226 223 D C -0.781 175.473 176.300 -0.077 0.000 0.952 223 D CA 2.108 55.726 54.000 -0.636 0.000 2.153 223 D CB -1.091 39.340 40.800 -0.616 0.000 1.235 223 D HN 0.766 nan 8.370 nan 0.000 0.550 224 K N -1.418 118.933 120.400 -0.081 0.000 2.772 224 K HA 0.669 5.000 4.320 0.019 0.000 0.292 224 K C -1.660 174.928 176.600 -0.020 0.000 1.049 224 K CA -0.805 55.506 56.287 0.041 0.000 0.846 224 K CB 1.162 33.698 32.500 0.060 0.000 1.514 224 K HN 0.023 nan 8.250 nan 0.000 0.373 225 S N 1.061 116.778 115.700 0.028 0.000 2.707 225 S HA 0.587 5.069 4.470 0.019 0.000 0.303 225 S C -0.517 174.099 174.600 0.027 0.000 1.132 225 S CA -0.847 57.364 58.200 0.019 0.000 1.046 225 S CB 0.379 63.616 63.200 0.063 0.000 1.004 225 S HN 0.555 nan 8.310 nan 0.000 0.483 226 I N -0.156 120.405 120.570 -0.014 0.000 3.067 226 I HA 0.838 5.019 4.170 0.019 0.000 0.312 226 I C -1.230 174.959 176.117 0.120 0.000 1.073 226 I CA -1.240 60.088 61.300 0.048 0.000 1.016 226 I CB 1.814 39.765 38.000 -0.082 0.000 1.227 226 I HN 0.230 nan 8.210 nan 0.000 0.456 227 V N 2.174 122.226 119.914 0.229 0.000 2.384 227 V HA 0.439 4.570 4.120 0.019 0.000 0.287 227 V C -1.160 175.096 176.094 0.270 0.000 1.020 227 V CA -0.018 62.430 62.300 0.247 0.000 0.850 227 V CB 1.147 33.131 31.823 0.268 0.000 0.987 227 V HN 0.786 nan 8.190 nan 0.000 0.436 228 D N 2.340 122.856 120.400 0.194 0.000 2.476 228 D HA 0.280 4.931 4.640 0.019 0.000 0.251 228 D C 1.027 177.400 176.300 0.122 0.000 1.291 228 D CA 0.015 54.111 54.000 0.160 0.000 0.939 228 D CB 2.023 42.898 40.800 0.126 0.000 1.221 228 D HN 0.457 nan 8.370 nan 0.000 0.567 229 S N 1.512 117.270 115.700 0.097 0.000 2.442 229 S HA -0.041 4.440 4.470 0.019 0.000 0.236 229 S C 1.902 176.542 174.600 0.067 0.000 1.007 229 S CA 0.752 58.995 58.200 0.072 0.000 0.965 229 S CB -0.058 63.149 63.200 0.011 0.000 0.773 229 S HN 0.451 nan 8.310 nan 0.000 0.504 230 G N 0.438 109.257 108.800 0.032 0.000 2.920 230 G HA2 0.232 4.203 3.960 0.019 0.000 0.208 230 G HA3 0.232 4.203 3.960 0.019 0.000 0.208 230 G C 0.224 175.130 174.900 0.010 0.000 1.159 230 G CA 0.142 45.232 45.100 -0.016 0.000 0.784 230 G HN 0.482 nan 8.290 nan 0.000 0.535 231 T N 0.343 114.926 114.554 0.047 0.000 2.824 231 T HA 0.373 4.735 4.350 0.019 0.000 0.280 231 T C 1.395 176.129 174.700 0.057 0.000 0.995 231 T CA -0.344 61.783 62.100 0.044 0.000 1.009 231 T CB 1.887 70.781 68.868 0.042 0.000 0.955 231 T HN -0.006 nan 8.240 nan 0.000 0.452 232 T N 3.221 117.801 114.554 0.043 0.000 2.732 232 T HA -0.019 4.342 4.350 0.019 0.000 0.261 232 T C 1.081 175.808 174.700 0.045 0.000 1.040 232 T CA 0.864 62.994 62.100 0.051 0.000 1.145 232 T CB -0.091 68.796 68.868 0.032 0.000 0.866 232 T HN 0.432 nan 8.240 nan 0.000 0.427 233 N N 0.939 119.648 118.700 0.015 0.000 2.379 233 N HA 0.305 5.056 4.740 0.019 0.000 0.260 233 N C -0.741 174.769 175.510 -0.000 0.000 1.254 233 N CA -0.552 52.492 53.050 -0.010 0.000 0.958 233 N CB 0.336 38.790 38.487 -0.055 0.000 1.208 233 N HN 0.148 nan 8.380 nan 0.000 0.532 234 L N 1.473 122.684 121.223 -0.020 0.000 2.255 234 L HA 0.324 4.675 4.340 0.019 0.000 0.289 234 L C -0.354 176.501 176.870 -0.025 0.000 1.046 234 L CA -0.423 54.414 54.840 -0.005 0.000 0.816 234 L CB 0.070 42.123 42.059 -0.009 0.000 1.197 234 L HN 0.301 nan 8.230 nan 0.000 0.427 235 R N 6.083 126.571 120.500 -0.021 0.000 2.407 235 R HA 0.653 5.004 4.340 0.019 0.000 0.303 235 R C -1.159 175.137 176.300 -0.005 0.000 0.981 235 R CA -0.752 55.322 56.100 -0.042 0.000 0.905 235 R CB 1.975 32.238 30.300 -0.062 0.000 1.099 235 R HN 0.595 nan 8.270 nan 0.000 0.459 236 L N 3.190 124.428 121.223 0.026 0.000 2.370 236 L HA 0.461 4.812 4.340 0.019 0.000 0.266 236 L C -2.395 174.529 176.870 0.091 0.000 1.002 236 L CA -2.654 52.242 54.840 0.093 0.000 0.818 236 L CB 2.428 44.605 42.059 0.197 0.000 1.325 236 L HN 0.245 nan 8.230 nan 0.000 0.418 237 P HA -0.020 nan 4.420 nan 0.000 0.265 237 P C 0.364 177.763 177.300 0.165 0.000 1.193 237 P CA 0.012 63.174 63.100 0.104 0.000 0.765 237 P CB 0.661 32.456 31.700 0.158 0.000 0.823 238 K N 4.025 124.506 120.400 0.134 0.000 2.081 238 K HA -0.335 3.996 4.320 0.019 0.000 0.222 238 K C 1.458 178.185 176.600 0.211 0.000 1.055 238 K CA 2.314 58.703 56.287 0.169 0.000 0.954 238 K CB -0.196 32.379 32.500 0.126 0.000 0.732 238 K HN 0.308 nan 8.250 nan 0.000 0.458 239 K N -0.145 120.352 120.400 0.162 0.000 2.026 239 K HA -0.125 4.206 4.320 0.019 0.000 0.208 239 K C 2.071 178.754 176.600 0.138 0.000 1.048 239 K CA 1.703 58.062 56.287 0.120 0.000 0.929 239 K CB -0.080 32.459 32.500 0.064 0.000 0.713 239 K HN 0.054 nan 8.250 nan 0.000 0.439 240 V N 0.971 120.994 119.914 0.182 0.000 2.407 240 V HA -0.238 3.893 4.120 0.019 0.000 0.248 240 V C 1.956 178.150 176.094 0.167 0.000 1.055 240 V CA 1.619 64.043 62.300 0.206 0.000 1.049 240 V CB -0.559 31.431 31.823 0.277 0.000 0.662 240 V HN 0.232 nan 8.190 nan 0.000 0.455 241 F N 1.586 121.580 119.950 0.073 0.000 2.102 241 F HA -0.167 4.370 4.527 0.016 0.000 0.298 241 F C 2.514 178.353 175.800 0.066 0.000 1.105 241 F CA 1.949 59.989 58.000 0.067 0.000 1.239 241 F CB -0.288 38.752 39.000 0.066 0.000 0.991 241 F HN 0.211 nan 8.300 nan 0.000 0.474 242 E N 0.502 120.711 120.200 0.016 0.000 2.085 242 E HA -0.240 4.121 4.350 0.019 0.000 0.194 242 E C 2.420 178.929 176.600 -0.150 0.000 0.994 242 E CA 1.291 57.639 56.400 -0.087 0.000 0.801 242 E CB -0.776 28.946 29.700 0.036 0.000 0.743 242 E HN 0.513 nan 8.360 nan 0.000 0.453 243 A N 1.827 124.605 122.820 -0.070 0.000 1.898 243 A HA -0.036 4.295 4.320 0.019 0.000 0.216 243 A C 2.474 179.995 177.584 -0.105 0.000 1.181 243 A CA 1.790 53.791 52.037 -0.061 0.000 0.620 243 A CB -0.578 18.428 19.000 0.009 0.000 0.819 243 A HN 0.281 nan 8.150 nan 0.000 0.442 244 A N -0.361 122.386 122.820 -0.122 0.000 1.858 244 A HA -0.029 4.302 4.320 0.019 0.000 0.216 244 A C 2.200 179.670 177.584 -0.189 0.000 1.190 244 A CA 1.907 53.869 52.037 -0.126 0.000 0.617 244 A CB -1.085 17.856 19.000 -0.098 0.000 0.827 244 A HN 0.487 nan 8.150 nan 0.000 0.443 245 V N 0.396 120.101 119.914 -0.349 0.000 2.407 245 V HA -0.281 3.851 4.120 0.019 0.000 0.248 245 V C 2.485 178.306 176.094 -0.455 0.000 1.055 245 V CA 2.384 64.424 62.300 -0.434 0.000 1.049 245 V CB -0.801 30.665 31.823 -0.596 0.000 0.662 245 V HN 0.679 nan 8.190 nan 0.000 0.455 246 K N 0.074 120.282 120.400 -0.320 0.000 2.026 246 K HA -0.194 4.137 4.320 0.019 0.000 0.208 246 K C 2.540 179.017 176.600 -0.205 0.000 1.048 246 K CA 1.747 57.881 56.287 -0.255 0.000 0.929 246 K CB -0.300 32.102 32.500 -0.163 0.000 0.713 246 K HN 0.382 nan 8.250 nan 0.000 0.439 247 S N 0.486 116.097 115.700 -0.148 0.000 2.355 247 S HA -0.068 4.413 4.470 0.019 0.000 0.222 247 S C 1.909 176.468 174.600 -0.068 0.000 1.031 247 S CA 1.146 59.294 58.200 -0.086 0.000 0.993 247 S CB -0.232 62.938 63.200 -0.051 0.000 0.859 247 S HN 0.328 nan 8.310 nan 0.000 0.453 248 I N 1.086 121.609 120.570 -0.079 0.000 2.226 248 I HA -0.197 3.984 4.170 0.019 0.000 0.245 248 I C 2.585 178.681 176.117 -0.036 0.000 1.100 248 I CA 1.254 62.577 61.300 0.039 0.000 1.374 248 I CB -0.295 37.793 38.000 0.147 0.000 1.057 248 I HN 0.260 nan 8.210 nan 0.000 0.413 249 K N 0.772 120.953 120.400 -0.366 0.000 2.063 249 K HA -0.177 4.154 4.320 0.019 0.000 0.208 249 K C 2.253 178.782 176.600 -0.119 0.000 1.048 249 K CA 1.593 57.645 56.287 -0.391 0.000 0.928 249 K CB -0.226 31.911 32.500 -0.605 0.000 0.713 249 K HN 0.331 nan 8.250 nan 0.000 0.442 250 A N 1.168 123.922 122.820 -0.110 0.000 1.898 250 A HA -0.073 4.258 4.320 0.019 0.000 0.216 250 A C 2.295 179.867 177.584 -0.020 0.000 1.181 250 A CA 1.705 53.706 52.037 -0.060 0.000 0.620 250 A CB -0.555 18.410 19.000 -0.059 0.000 0.819 250 A HN 0.341 nan 8.150 nan 0.000 0.442 251 A N 0.084 122.910 122.820 0.010 0.000 2.015 251 A HA -0.005 4.326 4.320 0.019 0.000 0.219 251 A C 2.137 179.731 177.584 0.018 0.000 1.163 251 A CA 1.959 54.018 52.037 0.036 0.000 0.646 251 A CB -0.571 18.483 19.000 0.091 0.000 0.806 251 A HN 1.023 nan 8.150 nan 0.000 0.448 252 S N -0.472 115.242 115.700 0.024 0.000 2.575 252 S HA 0.088 4.569 4.470 0.019 0.000 0.237 252 S C 1.292 175.872 174.600 -0.033 0.000 0.975 252 S CA 0.584 58.745 58.200 -0.065 0.000 0.960 252 S CB -0.406 62.701 63.200 -0.154 0.000 0.822 252 S HN 0.683 nan 8.310 nan 0.000 0.472 253 S N 1.943 117.628 115.700 -0.025 0.000 2.488 253 S HA -0.171 4.311 4.470 0.019 0.000 0.246 253 S C 1.833 176.382 174.600 -0.086 0.000 0.992 253 S CA 1.392 59.563 58.200 -0.048 0.000 0.963 253 S CB -1.559 61.614 63.200 -0.044 0.000 0.754 253 S HN 0.809 nan 8.310 nan 0.000 0.519 254 T N -1.277 113.224 114.554 -0.088 0.000 3.098 254 T HA 0.105 4.466 4.350 0.019 0.000 0.266 254 T C 0.294 174.917 174.700 -0.128 0.000 1.145 254 T CA 0.553 62.599 62.100 -0.089 0.000 1.092 254 T CB -0.338 68.488 68.868 -0.070 0.000 0.908 254 T HN 0.667 nan 8.240 nan 0.000 0.526 255 E N 0.236 120.312 120.200 -0.208 0.000 2.292 255 E HA 0.422 4.783 4.350 0.019 0.000 0.272 255 E C -1.276 174.927 176.600 -0.661 0.000 0.881 255 E CA -0.993 55.184 56.400 -0.371 0.000 0.754 255 E CB 1.023 30.537 29.700 -0.310 0.000 1.201 255 E HN -0.090 nan 8.360 nan 0.000 0.425 256 K N 3.160 123.190 120.400 -0.616 0.000 2.159 256 K HA 0.448 4.779 4.320 0.019 0.000 0.266 256 K C -0.991 175.197 176.600 -0.687 0.000 0.975 256 K CA -0.365 55.618 56.287 -0.507 0.000 0.865 256 K CB 0.703 33.078 32.500 -0.208 0.000 1.087 256 K HN 0.385 nan 8.250 nan 0.000 0.446 257 F N 2.627 122.635 119.950 0.097 0.000 2.532 257 F HA 0.341 4.878 4.527 0.017 0.000 0.321 257 F C -1.641 174.230 175.800 0.118 0.000 1.089 257 F CA -2.194 55.794 58.000 -0.020 0.000 0.926 257 F CB 1.591 40.447 39.000 -0.240 0.000 1.168 257 F HN 0.318 nan 8.300 nan 0.000 0.459 258 P HA 0.060 nan 4.420 nan 0.000 0.267 258 P C -0.192 177.289 177.300 0.303 0.000 1.205 258 P CA 0.042 63.263 63.100 0.201 0.000 0.765 258 P CB 1.044 32.813 31.700 0.115 0.000 0.828 259 D N 3.260 123.841 120.400 0.301 0.000 2.218 259 D HA -0.212 4.439 4.640 0.019 0.000 0.194 259 D C 2.229 178.710 176.300 0.303 0.000 1.007 259 D CA 2.317 56.522 54.000 0.341 0.000 0.879 259 D CB -0.692 40.240 40.800 0.221 0.000 0.918 259 D HN 0.650 nan 8.370 nan 0.000 0.449 260 G N -0.317 108.612 108.800 0.216 0.000 2.442 260 G HA2 -0.313 3.658 3.960 0.019 0.000 0.219 260 G HA3 -0.313 3.658 3.960 0.019 0.000 0.219 260 G C 1.459 176.461 174.900 0.170 0.000 1.141 260 G CA 0.714 45.917 45.100 0.172 0.000 0.763 260 G HN 0.339 nan 8.290 nan 0.000 0.554 261 F N 0.531 120.471 119.950 -0.016 0.000 2.091 261 F HA -0.108 4.429 4.527 0.017 0.000 0.299 261 F C 2.250 177.929 175.800 -0.201 0.000 1.103 261 F CA 1.465 59.352 58.000 -0.188 0.000 1.228 261 F CB -0.449 38.298 39.000 -0.421 0.000 0.984 261 F HN 0.234 nan 8.300 nan 0.000 0.477 262 W N 0.503 121.721 121.300 -0.137 0.000 2.525 262 W HA -0.025 4.644 4.660 0.015 0.000 0.259 262 W C 1.816 178.421 176.519 0.144 0.000 1.253 262 W CA 0.499 57.664 57.345 -0.300 0.000 1.262 262 W CB -0.370 29.007 29.460 -0.139 0.000 1.122 262 W HN 0.041 nan 8.180 nan 0.000 0.607 263 L N -0.063 121.331 121.223 0.285 0.000 2.567 263 L HA 0.293 4.644 4.340 0.019 0.000 0.225 263 L C 1.901 178.878 176.870 0.177 0.000 1.119 263 L CA 0.664 55.666 54.840 0.271 0.000 0.871 263 L CB -0.770 41.407 42.059 0.196 0.000 1.036 263 L HN 0.204 nan 8.230 nan 0.000 0.459 264 G N 0.280 109.153 108.800 0.122 0.000 2.143 264 G HA2 -0.284 3.687 3.960 0.019 0.000 0.249 264 G HA3 -0.284 3.687 3.960 0.019 0.000 0.249 264 G C 0.670 175.602 174.900 0.053 0.000 0.981 264 G CA 0.655 45.792 45.100 0.062 0.000 0.665 264 G HN 0.443 nan 8.290 nan 0.000 0.528 265 E N -0.153 120.088 120.200 0.069 0.000 2.057 265 E HA 0.075 4.436 4.350 0.019 0.000 0.191 265 E C 1.481 178.123 176.600 0.070 0.000 0.959 265 E CA 0.875 57.315 56.400 0.066 0.000 0.828 265 E CB -0.037 29.706 29.700 0.073 0.000 0.800 265 E HN 0.806 nan 8.360 nan 0.000 0.460 266 Q N 2.146 122.001 119.800 0.091 0.000 2.243 266 Q HA 0.377 4.728 4.340 0.019 0.000 0.252 266 Q C -0.045 176.033 176.000 0.130 0.000 0.909 266 Q CA -0.479 55.377 55.803 0.089 0.000 0.922 266 Q CB 1.174 29.960 28.738 0.079 0.000 1.215 266 Q HN 0.160 nan 8.270 nan 0.000 0.427 267 L N -0.272 121.000 121.223 0.083 0.000 2.418 267 L HA 0.669 5.021 4.340 0.019 0.000 0.265 267 L C -0.468 176.390 176.870 -0.021 0.000 1.143 267 L CA -1.170 53.722 54.840 0.086 0.000 0.809 267 L CB 0.740 42.821 42.059 0.036 0.000 1.124 267 L HN 0.399 nan 8.230 nan 0.000 0.456 268 V N 1.135 120.978 119.914 -0.118 0.000 2.547 268 V HA 0.453 4.584 4.120 0.019 0.000 0.299 268 V C -0.034 175.820 176.094 -0.401 0.000 1.040 268 V CA -0.237 61.789 62.300 -0.457 0.000 0.913 268 V CB 1.672 32.879 31.823 -1.027 0.000 0.992 268 V HN 1.015 nan 8.190 nan 0.000 0.449 269 C N 3.626 122.631 119.300 -0.492 0.000 2.634 269 C HA 0.721 5.192 4.460 0.019 0.000 0.313 269 C C -0.783 174.012 174.990 -0.325 0.000 1.198 269 C CA -1.106 57.751 59.018 -0.268 0.000 1.605 269 C CB 1.494 29.156 27.740 -0.130 0.000 2.196 269 C HN 0.873 nan 8.230 nan 0.000 0.486 270 W N 0.344 121.669 121.300 0.043 0.000 3.031 270 W HA 0.379 5.052 4.660 0.021 0.000 0.337 270 W C -0.500 176.036 176.519 0.029 0.000 1.187 270 W CA -0.539 56.826 57.345 0.034 0.000 1.166 270 W CB 1.057 30.534 29.460 0.028 0.000 1.437 270 W HN 0.629 nan 8.180 nan 0.000 0.551 271 Q N 1.110 121.068 119.800 0.265 0.000 2.315 271 Q HA 0.214 4.565 4.340 0.019 0.000 0.289 271 Q C 0.425 176.514 176.000 0.149 0.000 1.044 271 Q CA 0.219 56.114 55.803 0.153 0.000 0.920 271 Q CB 0.878 29.684 28.738 0.114 0.000 1.214 271 Q HN 0.420 nan 8.270 nan 0.000 0.392 272 A N 2.139 125.024 122.820 0.109 0.000 2.583 272 A HA 0.217 4.548 4.320 0.019 0.000 0.249 272 A C 1.243 178.882 177.584 0.091 0.000 1.035 272 A CA 0.930 53.026 52.037 0.098 0.000 0.777 272 A CB -0.693 18.345 19.000 0.062 0.000 0.942 272 A HN 1.071 nan 8.150 nan 0.000 0.516 273 G N 1.854 110.720 108.800 0.110 0.000 2.148 273 G HA2 -0.216 3.755 3.960 0.019 0.000 0.254 273 G HA3 -0.216 3.755 3.960 0.019 0.000 0.254 273 G C 0.670 175.606 174.900 0.062 0.000 0.981 273 G CA 1.251 46.407 45.100 0.093 0.000 0.670 273 G HN 2.199 nan 8.290 nan 0.000 0.528 274 T N -2.450 112.126 114.554 0.037 0.000 3.084 274 T HA 0.398 4.759 4.350 0.019 0.000 0.270 274 T C 0.808 175.332 174.700 -0.293 0.000 1.008 274 T CA 0.782 62.857 62.100 -0.042 0.000 0.900 274 T CB 0.440 69.328 68.868 0.033 0.000 1.084 274 T HN 0.389 nan 8.240 nan 0.000 0.538 275 T N 6.052 120.349 114.554 -0.428 0.000 2.822 275 T HA 0.140 4.501 4.350 0.019 0.000 0.288 275 T C -1.991 172.072 174.700 -1.061 0.000 0.991 275 T CA -0.512 60.890 62.100 -1.164 0.000 1.176 275 T CB 0.595 68.657 68.868 -1.343 0.000 0.951 275 T HN 0.246 nan 8.240 nan 0.000 0.526 276 P HA 0.081 nan 4.420 nan 0.000 0.228 276 P C 0.376 177.537 177.300 -0.231 0.000 1.748 276 P CA -0.323 62.490 63.100 -0.477 0.000 0.909 276 P CB -0.368 31.117 31.700 -0.357 0.000 1.882 277 W N 2.093 123.309 121.300 -0.141 0.000 2.292 277 W HA -0.306 4.366 4.660 0.019 0.000 0.304 277 W C 2.087 178.658 176.519 0.086 0.000 1.228 277 W CA 1.653 58.983 57.345 -0.025 0.000 1.241 277 W CB -1.512 27.916 29.460 -0.053 0.000 1.142 277 W HN 0.311 nan 8.180 nan 0.000 0.520 278 N N 1.400 120.247 118.700 0.245 0.000 2.309 278 N HA -0.181 4.570 4.740 0.019 0.000 0.182 278 N C 1.472 177.046 175.510 0.107 0.000 1.018 278 N CA 1.904 55.041 53.050 0.144 0.000 0.876 278 N CB -1.151 37.343 38.487 0.012 0.000 0.972 278 N HN 0.411 nan 8.380 nan 0.000 0.434 279 I N -3.835 116.767 120.570 0.053 0.000 2.830 279 I HA 0.161 4.343 4.170 0.019 0.000 0.263 279 I C -0.392 175.698 176.117 -0.045 0.000 1.230 279 I CA 0.105 61.374 61.300 -0.050 0.000 1.480 279 I CB -0.313 37.585 38.000 -0.170 0.000 1.095 279 I HN -0.155 nan 8.210 nan 0.000 0.455 280 F N 3.972 124.033 119.950 0.186 0.000 2.394 280 F HA 0.503 5.040 4.527 0.017 0.000 0.340 280 F C -1.903 174.068 175.800 0.284 0.000 1.105 280 F CA -2.699 55.475 58.000 0.291 0.000 1.124 280 F CB 0.475 39.656 39.000 0.302 0.000 1.145 280 F HN -0.114 nan 8.300 nan 0.000 0.505 281 P HA 0.182 nan 4.420 nan 0.000 0.276 281 P C -0.755 176.791 177.300 0.410 0.000 1.244 281 P CA -0.245 63.068 63.100 0.355 0.000 0.801 281 P CB 1.549 33.409 31.700 0.267 0.000 1.006 282 V N -0.114 119.964 119.914 0.274 0.000 2.904 282 V HA 0.506 4.638 4.120 0.019 0.000 0.305 282 V C 0.164 176.384 176.094 0.209 0.000 1.067 282 V CA -0.633 61.821 62.300 0.256 0.000 1.044 282 V CB 0.481 32.397 31.823 0.155 0.000 1.050 282 V HN 0.320 nan 8.190 nan 0.000 0.475 283 I N 2.339 123.023 120.570 0.190 0.000 2.436 283 I HA 0.486 4.667 4.170 0.019 0.000 0.289 283 I C -0.189 175.941 176.117 0.021 0.000 1.010 283 I CA -0.138 61.213 61.300 0.085 0.000 1.098 283 I CB 2.092 40.123 38.000 0.052 0.000 1.266 283 I HN 0.732 nan 8.210 nan 0.000 0.434 284 S N 7.018 122.686 115.700 -0.052 0.000 2.473 284 S HA 0.665 5.146 4.470 0.019 0.000 0.307 284 S C -0.523 173.944 174.600 -0.221 0.000 1.094 284 S CA -0.662 57.437 58.200 -0.167 0.000 1.070 284 S CB 1.587 64.641 63.200 -0.242 0.000 1.019 284 S HN 0.350 nan 8.310 nan 0.000 0.480 285 L N 3.207 124.241 121.223 -0.314 0.000 2.333 285 L HA 0.511 4.862 4.340 0.019 0.000 0.280 285 L C -1.402 175.209 176.870 -0.431 0.000 1.004 285 L CA -0.791 53.867 54.840 -0.302 0.000 0.820 285 L CB 1.040 42.929 42.059 -0.283 0.000 1.247 285 L HN 0.642 nan 8.230 nan 0.000 0.416 286 Y N 3.749 123.832 120.300 -0.361 0.000 2.326 286 Y HA 0.525 5.086 4.550 0.018 0.000 0.337 286 Y C 0.029 175.673 175.900 -0.427 0.000 1.023 286 Y CA -0.309 57.547 58.100 -0.407 0.000 1.143 286 Y CB 1.323 39.576 38.460 -0.346 0.000 1.183 286 Y HN 0.341 nan 8.280 nan 0.000 0.485 287 L N 4.277 125.171 121.223 -0.548 0.000 2.342 287 L HA 0.506 4.857 4.340 0.019 0.000 0.271 287 L C -0.007 176.584 176.870 -0.466 0.000 1.008 287 L CA -1.070 53.445 54.840 -0.541 0.000 0.818 287 L CB 1.816 43.413 42.059 -0.770 0.000 1.296 287 L HN 0.614 nan 8.230 nan 0.000 0.427 288 M N 1.289 120.788 119.600 -0.169 0.000 2.249 288 M HA 0.288 4.779 4.480 0.019 0.000 0.340 288 M C 0.326 176.677 176.300 0.086 0.000 1.166 288 M CA 0.323 55.613 55.300 -0.016 0.000 1.115 288 M CB 0.832 33.460 32.600 0.045 0.000 1.606 288 M HN 0.721 nan 8.290 nan 0.000 0.448 289 G N 2.843 111.768 108.800 0.207 0.000 2.552 289 G HA2 0.282 4.253 3.960 0.019 0.000 0.318 289 G HA3 0.282 4.253 3.960 0.019 0.000 0.318 289 G C -0.072 174.991 174.900 0.272 0.000 1.240 289 G CA -0.447 44.884 45.100 0.386 0.000 1.002 289 G HN 0.910 nan 8.290 nan 0.000 0.493 290 E N -1.407 118.954 120.200 0.269 0.000 2.208 290 E HA -0.021 4.340 4.350 0.019 0.000 0.193 290 E C 0.643 177.321 176.600 0.131 0.000 0.988 290 E CA 0.247 56.747 56.400 0.167 0.000 0.828 290 E CB 0.194 29.967 29.700 0.122 0.000 0.763 290 E HN 0.120 nan 8.360 nan 0.000 0.478 291 V N 2.369 122.377 119.914 0.156 0.000 2.583 291 V HA 0.027 4.158 4.120 0.019 0.000 0.287 291 V C 0.429 176.595 176.094 0.120 0.000 1.051 291 V CA -0.278 62.096 62.300 0.124 0.000 1.010 291 V CB 1.408 33.313 31.823 0.137 0.000 0.988 291 V HN 0.096 nan 8.190 nan 0.000 0.478 292 T N 5.406 120.013 114.554 0.088 0.000 2.940 292 T HA 0.048 4.409 4.350 0.019 0.000 0.309 292 T C 1.064 175.811 174.700 0.079 0.000 1.056 292 T CA 0.136 62.282 62.100 0.076 0.000 1.137 292 T CB -0.124 68.778 68.868 0.055 0.000 0.976 292 T HN 0.863 nan 8.240 nan 0.000 0.547 293 N N 0.353 119.097 118.700 0.074 0.000 2.732 293 N HA -0.186 4.565 4.740 0.019 0.000 0.250 293 N C 0.034 175.600 175.510 0.093 0.000 1.097 293 N CA 1.141 54.233 53.050 0.070 0.000 0.812 293 N CB -0.623 37.897 38.487 0.055 0.000 1.148 293 N HN 0.872 nan 8.380 nan 0.000 0.572 294 Q N 0.713 120.586 119.800 0.123 0.000 2.342 294 Q HA 0.592 4.943 4.340 0.019 0.000 0.267 294 Q C -0.563 175.558 176.000 0.202 0.000 1.038 294 Q CA -0.454 55.449 55.803 0.166 0.000 0.832 294 Q CB 1.826 30.674 28.738 0.184 0.000 1.323 294 Q HN 0.258 nan 8.270 nan 0.000 0.448 295 S N 2.231 118.074 115.700 0.239 0.000 2.625 295 S HA 0.821 5.302 4.470 0.019 0.000 0.271 295 S C -1.081 173.711 174.600 0.320 0.000 1.161 295 S CA -0.767 57.562 58.200 0.215 0.000 0.820 295 S CB 1.017 64.284 63.200 0.113 0.000 1.137 295 S HN 0.675 nan 8.310 nan 0.000 0.470 296 F N -0.999 119.035 119.950 0.140 0.000 2.675 296 F HA 0.913 5.451 4.527 0.019 0.000 0.324 296 F C -0.595 175.117 175.800 -0.147 0.000 1.106 296 F CA -1.287 56.684 58.000 -0.048 0.000 0.970 296 F CB 1.255 39.917 39.000 -0.564 0.000 1.385 296 F HN 0.971 nan 8.300 nan 0.000 0.489 297 R N 1.724 122.134 120.500 -0.150 0.000 2.686 297 R HA 0.817 5.168 4.340 0.019 0.000 0.283 297 R C -1.577 174.504 176.300 -0.365 0.000 0.978 297 R CA -0.911 54.806 56.100 -0.639 0.000 0.897 297 R CB 2.365 31.824 30.300 -1.403 0.000 1.192 297 R HN 0.981 nan 8.270 nan 0.000 0.457 298 I N -0.561 119.735 120.570 -0.457 0.000 2.441 298 I HA 0.553 4.734 4.170 0.019 0.000 0.295 298 I C -1.040 174.966 176.117 -0.185 0.000 0.994 298 I CA -0.745 60.321 61.300 -0.391 0.000 1.144 298 I CB 2.488 39.951 38.000 -0.895 0.000 1.314 298 I HN 0.526 nan 8.210 nan 0.000 0.445 299 T N 7.237 121.827 114.554 0.059 0.000 2.824 299 T HA 0.648 5.009 4.350 0.019 0.000 0.282 299 T C -0.135 174.674 174.700 0.182 0.000 0.993 299 T CA -0.466 61.679 62.100 0.076 0.000 0.967 299 T CB 1.644 70.520 68.868 0.013 0.000 0.960 299 T HN 0.661 nan 8.240 nan 0.000 0.441 300 I N 0.517 121.183 120.570 0.159 0.000 2.910 300 I HA 0.738 4.919 4.170 0.019 0.000 0.310 300 I C -0.978 175.231 176.117 0.153 0.000 1.043 300 I CA -1.435 59.941 61.300 0.126 0.000 1.053 300 I CB 1.364 39.465 38.000 0.169 0.000 1.242 300 I HN 0.421 nan 8.210 nan 0.000 0.452 301 L N 2.365 123.639 121.223 0.086 0.000 2.365 301 L HA 0.529 4.880 4.340 0.019 0.000 0.267 301 L C -1.567 175.235 176.870 -0.115 0.000 1.033 301 L CA -1.732 53.141 54.840 0.055 0.000 0.802 301 L CB 1.269 43.320 42.059 -0.014 0.000 1.267 301 L HN 0.437 nan 8.230 nan 0.000 0.457 302 P HA -0.138 nan 4.420 nan 0.000 0.225 302 P C 0.821 177.853 177.300 -0.446 0.000 1.148 302 P CA 1.044 63.566 63.100 -0.963 0.000 0.779 302 P CB 0.304 31.777 31.700 -0.379 0.000 0.780 303 Q N -0.552 119.017 119.800 -0.386 0.000 2.437 303 Q HA -0.126 4.225 4.340 0.019 0.000 0.210 303 Q C 2.087 177.983 176.000 -0.174 0.000 0.972 303 Q CA 1.293 56.799 55.803 -0.495 0.000 0.903 303 Q CB -0.383 27.902 28.738 -0.754 0.000 0.967 303 Q HN 0.287 nan 8.270 nan 0.000 0.486 304 Q N -1.780 117.945 119.800 -0.125 0.000 2.324 304 Q HA -0.005 4.346 4.340 0.019 0.000 0.207 304 Q C 0.900 176.950 176.000 0.082 0.000 0.928 304 Q CA 0.754 56.558 55.803 0.002 0.000 0.890 304 Q CB 0.191 28.953 28.738 0.040 0.000 1.001 304 Q HN 0.664 nan 8.270 nan 0.000 0.517 305 Y N -1.815 118.522 120.300 0.062 0.000 2.457 305 Y HA 0.460 5.021 4.550 0.018 0.000 0.263 305 Y C -0.235 175.692 175.900 0.045 0.000 1.164 305 Y CA -0.361 57.756 58.100 0.027 0.000 1.274 305 Y CB 0.050 38.517 38.460 0.011 0.000 1.097 305 Y HN -0.171 nan 8.280 nan 0.000 0.523 306 L N 3.376 124.620 121.223 0.034 0.000 2.356 306 L HA 0.436 4.787 4.340 0.019 0.000 0.264 306 L C -0.254 176.797 176.870 0.301 0.000 1.029 306 L CA -0.521 54.394 54.840 0.126 0.000 0.897 306 L CB 0.787 42.755 42.059 -0.150 0.000 1.256 306 L HN 0.087 nan 8.230 nan 0.000 0.444 307 R N 3.261 123.922 120.500 0.268 0.000 2.389 307 R HA 0.254 4.605 4.340 0.019 0.000 0.295 307 R C -2.374 174.081 176.300 0.258 0.000 1.075 307 R CA -1.712 54.530 56.100 0.238 0.000 1.005 307 R CB 0.577 30.953 30.300 0.126 0.000 0.987 307 R HN 0.194 nan 8.270 nan 0.000 0.452 308 P HA 0.009 nan 4.420 nan 0.000 0.276 308 P C -0.764 176.494 177.300 -0.071 0.000 1.253 308 P CA -0.162 62.909 63.100 -0.049 0.000 0.766 308 P CB 0.826 32.531 31.700 0.009 0.000 0.845 309 V N 0.519 120.357 119.914 -0.127 0.000 2.588 309 V HA 0.532 4.663 4.120 0.019 0.000 0.304 309 V C -0.096 175.947 176.094 -0.085 0.000 1.042 309 V CA -1.433 60.824 62.300 -0.073 0.000 0.877 309 V CB 1.865 33.667 31.823 -0.035 0.000 0.996 309 V HN 0.232 nan 8.190 nan 0.000 0.425 310 E N 2.849 123.016 120.200 -0.055 0.000 2.415 310 E HA 0.106 4.467 4.350 0.019 0.000 0.260 310 E C -0.191 176.385 176.600 -0.039 0.000 1.016 310 E CA 0.381 56.756 56.400 -0.041 0.000 0.924 310 E CB 0.516 30.200 29.700 -0.026 0.000 0.961 310 E HN 0.921 nan 8.360 nan 0.000 0.459 311 D N 3.222 123.597 120.400 -0.040 0.000 2.424 311 D HA -0.043 4.608 4.640 0.019 0.000 0.244 311 D C 1.303 177.590 176.300 -0.022 0.000 1.134 311 D CA 0.304 54.284 54.000 -0.033 0.000 0.881 311 D CB 1.050 41.831 40.800 -0.032 0.000 1.191 311 D HN 0.283 nan 8.370 nan 0.000 0.445 312 V N 2.579 122.481 119.914 -0.020 0.000 2.215 312 V HA -0.181 3.950 4.120 0.019 0.000 0.249 312 V C 1.240 177.327 176.094 -0.012 0.000 1.054 312 V CA 1.481 63.773 62.300 -0.015 0.000 1.012 312 V CB -1.646 30.169 31.823 -0.012 0.000 0.639 312 V HN 0.674 nan 8.190 nan 0.000 0.448 313 A N 1.493 124.306 122.820 -0.011 0.000 2.475 313 A HA 0.373 4.704 4.320 0.019 0.000 0.293 313 A C 1.694 179.274 177.584 -0.007 0.000 1.252 313 A CA 0.556 52.588 52.037 -0.008 0.000 0.920 313 A CB -0.667 18.328 19.000 -0.008 0.000 1.125 313 A HN 1.060 nan 8.150 nan 0.000 0.528 314 T N 1.202 115.753 114.554 -0.005 0.000 2.948 314 T HA -0.284 4.077 4.350 0.019 0.000 0.260 314 T C 1.097 175.798 174.700 0.001 0.000 1.094 314 T CA 1.236 63.335 62.100 -0.002 0.000 1.148 314 T CB -1.703 67.165 68.868 0.000 0.000 0.793 314 T HN 1.945 nan 8.240 nan 0.000 0.548 315 S N 1.523 117.224 115.700 0.001 0.000 3.305 315 S HA -0.181 4.300 4.470 0.019 0.000 0.397 315 S C 1.166 175.773 174.600 0.011 0.000 1.171 315 S CA 0.117 58.321 58.200 0.006 0.000 0.935 315 S CB 0.236 63.439 63.200 0.005 0.000 0.642 315 S HN 0.532 nan 8.310 nan 0.000 0.479 316 Q N 1.326 121.136 119.800 0.016 0.000 2.308 316 Q HA -0.115 4.236 4.340 0.019 0.000 0.209 316 Q C 0.098 176.117 176.000 0.032 0.000 0.985 316 Q CA 1.237 57.053 55.803 0.022 0.000 0.881 316 Q CB -0.958 27.794 28.738 0.023 0.000 0.917 316 Q HN 0.900 nan 8.270 nan 0.000 0.443 317 D N 2.312 122.733 120.400 0.034 0.000 3.046 317 D HA -0.102 4.549 4.640 0.019 0.000 0.213 317 D C -0.566 175.757 176.300 0.038 0.000 1.074 317 D CA 0.848 54.877 54.000 0.049 0.000 0.785 317 D CB 0.269 41.087 40.800 0.030 0.000 1.160 317 D HN -0.026 nan 8.370 nan 0.000 0.524 318 D N 2.170 122.622 120.400 0.087 0.000 2.277 318 D HA 0.216 4.867 4.640 0.019 0.000 0.249 318 D C -0.331 175.935 176.300 -0.057 0.000 1.134 318 D CA -0.180 53.834 54.000 0.023 0.000 0.863 318 D CB 0.749 41.661 40.800 0.187 0.000 1.143 318 D HN 0.220 nan 8.370 nan 0.000 0.458 319 C N 2.733 121.827 119.300 -0.344 0.000 2.561 319 C HA 0.635 5.106 4.460 0.019 0.000 0.319 319 C C -0.660 173.973 174.990 -0.594 0.000 1.198 319 C CA -0.760 58.081 59.018 -0.296 0.000 1.665 319 C CB 0.204 27.860 27.740 -0.140 0.000 2.258 319 C HN 0.537 nan 8.230 nan 0.000 0.493 320 Y N -0.026 120.317 120.300 0.072 0.000 2.609 320 Y HA 0.618 5.179 4.550 0.018 0.000 0.342 320 Y C -0.009 175.969 175.900 0.131 0.000 1.058 320 Y CA -1.058 57.108 58.100 0.110 0.000 1.055 320 Y CB 1.240 39.785 38.460 0.142 0.000 1.292 320 Y HN 0.418 nan 8.280 nan 0.000 0.476 321 K N 1.058 121.639 120.400 0.302 0.000 2.378 321 K HA 0.359 4.690 4.320 0.019 0.000 0.252 321 K C -1.619 175.092 176.600 0.185 0.000 0.931 321 K CA -0.921 55.495 56.287 0.214 0.000 0.794 321 K CB 1.996 34.563 32.500 0.112 0.000 1.181 321 K HN 0.539 nan 8.250 nan 0.000 0.425 322 F N 2.375 122.179 119.950 -0.243 0.000 2.533 322 F HA 0.135 4.672 4.527 0.017 0.000 0.378 322 F C 0.408 176.155 175.800 -0.090 0.000 1.070 322 F CA -0.359 57.428 58.000 -0.354 0.000 1.172 322 F CB 0.471 38.850 39.000 -1.035 0.000 1.085 322 F HN 0.605 nan 8.300 nan 0.000 0.552 323 A N 8.051 130.708 122.820 -0.271 0.000 2.833 323 A HA 0.412 4.743 4.320 0.019 0.000 0.293 323 A C 0.010 177.379 177.584 -0.358 0.000 1.338 323 A CA -0.287 51.617 52.037 -0.221 0.000 0.959 323 A CB -1.003 17.975 19.000 -0.037 0.000 1.094 323 A HN 0.627 nan 8.150 nan 0.000 0.569 324 I N 1.517 121.607 120.570 -0.799 0.000 2.389 324 I HA 0.359 4.540 4.170 0.019 0.000 0.288 324 I C -0.001 176.023 176.117 -0.155 0.000 0.999 324 I CA -0.274 60.716 61.300 -0.518 0.000 1.129 324 I CB 2.075 39.652 38.000 -0.706 0.000 1.288 324 I HN 0.359 nan 8.210 nan 0.000 0.444 325 S N 4.378 120.016 115.700 -0.103 0.000 2.697 325 S HA 0.493 4.975 4.470 0.019 0.000 0.289 325 S C -0.824 173.316 174.600 -0.768 0.000 1.149 325 S CA -0.943 57.002 58.200 -0.425 0.000 0.850 325 S CB 1.956 64.993 63.200 -0.273 0.000 1.151 325 S HN 0.605 nan 8.310 nan 0.000 0.491 326 Q N 0.328 119.458 119.800 -1.117 0.000 2.340 326 Q HA 0.554 4.905 4.340 0.019 0.000 0.249 326 Q C -0.792 175.029 176.000 -0.298 0.000 0.957 326 Q CA -0.179 55.187 55.803 -0.728 0.000 0.882 326 Q CB 1.092 29.457 28.738 -0.623 0.000 1.235 326 Q HN 0.744 nan 8.270 nan 0.000 0.439 327 S N 0.529 116.131 115.700 -0.163 0.000 2.541 327 S HA 0.351 4.833 4.470 0.019 0.000 0.280 327 S C -0.269 174.277 174.600 -0.089 0.000 1.112 327 S CA -0.355 57.777 58.200 -0.113 0.000 0.925 327 S CB 1.430 64.570 63.200 -0.101 0.000 1.067 327 S HN 0.672 nan 8.310 nan 0.000 0.479 328 S N 1.483 117.124 115.700 -0.099 0.000 2.578 328 S HA 0.142 4.623 4.470 0.019 0.000 0.231 328 S C 0.851 175.345 174.600 -0.178 0.000 0.994 328 S CA 0.412 58.547 58.200 -0.108 0.000 0.956 328 S CB -0.114 63.047 63.200 -0.065 0.000 0.870 328 S HN 0.912 nan 8.310 nan 0.000 0.494 329 T N -2.255 112.190 114.554 -0.181 0.000 3.200 329 T HA 0.611 4.972 4.350 0.019 0.000 0.284 329 T C 0.848 175.397 174.700 -0.252 0.000 1.009 329 T CA 0.146 62.118 62.100 -0.213 0.000 0.907 329 T CB 0.121 68.891 68.868 -0.164 0.000 1.120 329 T HN 1.285 nan 8.240 nan 0.000 0.534 330 G N 0.938 109.592 108.800 -0.243 0.000 2.592 330 G HA2 0.020 3.991 3.960 0.019 0.000 0.684 330 G HA3 0.020 3.991 3.960 0.019 0.000 0.684 330 G C -0.555 174.276 174.900 -0.114 0.000 1.291 330 G CA -0.645 44.338 45.100 -0.195 0.000 0.891 330 G HN 0.427 nan 8.290 nan 0.000 0.544 331 T N 0.142 114.659 114.554 -0.062 0.000 2.851 331 T HA 0.491 4.852 4.350 0.019 0.000 0.298 331 T C 0.329 175.000 174.700 -0.049 0.000 0.977 331 T CA 0.051 62.136 62.100 -0.026 0.000 1.126 331 T CB 1.334 70.212 68.868 0.015 0.000 0.916 331 T HN 1.051 nan 8.240 nan 0.000 0.529 332 V N 5.300 125.193 119.914 -0.036 0.000 2.376 332 V HA 0.315 4.446 4.120 0.019 0.000 0.287 332 V C 0.004 176.108 176.094 0.017 0.000 1.015 332 V CA -0.666 61.620 62.300 -0.023 0.000 0.834 332 V CB 1.368 33.169 31.823 -0.036 0.000 1.001 332 V HN 0.903 nan 8.190 nan 0.000 0.428 333 M N 4.784 124.413 119.600 0.049 0.000 2.725 333 M HA 0.366 4.857 4.480 0.019 0.000 0.322 333 M C 1.004 177.367 176.300 0.106 0.000 1.393 333 M CA 0.175 55.523 55.300 0.079 0.000 1.452 333 M CB 0.457 33.119 32.600 0.103 0.000 1.242 333 M HN 0.803 nan 8.290 nan 0.000 0.487 334 G N 0.781 109.633 108.800 0.086 0.000 2.504 334 G HA2 0.451 4.422 3.960 0.019 0.000 0.257 334 G HA3 0.451 4.422 3.960 0.019 0.000 0.257 334 G C 0.936 175.908 174.900 0.120 0.000 1.451 334 G CA 0.073 45.230 45.100 0.095 0.000 1.059 334 G HN 0.687 nan 8.290 nan 0.000 0.550 335 A N -1.471 121.424 122.820 0.125 0.000 1.978 335 A HA -0.011 4.320 4.320 0.019 0.000 0.220 335 A C 2.519 180.181 177.584 0.131 0.000 1.170 335 A CA 1.927 54.054 52.037 0.151 0.000 0.636 335 A CB -0.703 18.427 19.000 0.217 0.000 0.810 335 A HN 0.474 nan 8.150 nan 0.000 0.448 336 V N 0.233 120.215 119.914 0.113 0.000 2.380 336 V HA -0.275 3.856 4.120 0.019 0.000 0.251 336 V C 2.365 178.539 176.094 0.134 0.000 1.063 336 V CA 1.926 64.294 62.300 0.113 0.000 1.055 336 V CB -0.519 31.362 31.823 0.097 0.000 0.657 336 V HN 0.538 nan 8.190 nan 0.000 0.455 337 I N -1.068 119.600 120.570 0.164 0.000 2.364 337 I HA -0.107 4.074 4.170 0.019 0.000 0.241 337 I C 2.415 178.727 176.117 0.325 0.000 1.082 337 I CA 1.470 62.928 61.300 0.264 0.000 1.401 337 I CB -0.936 37.210 38.000 0.243 0.000 1.126 337 I HN 0.266 nan 8.210 nan 0.000 0.429 338 M N 0.325 120.082 119.600 0.262 0.000 2.255 338 M HA -0.241 4.250 4.480 0.019 0.000 0.259 338 M C 1.662 178.030 176.300 0.114 0.000 1.071 338 M CA 1.649 57.085 55.300 0.228 0.000 1.074 338 M CB -0.619 32.065 32.600 0.140 0.000 1.384 338 M HN 0.260 nan 8.290 nan 0.000 0.415 339 E N -0.412 119.822 120.200 0.056 0.000 2.482 339 E HA -0.040 4.321 4.350 0.019 0.000 0.196 339 E C 1.903 178.453 176.600 -0.083 0.000 1.047 339 E CA 0.459 56.857 56.400 -0.004 0.000 0.869 339 E CB -0.018 29.708 29.700 0.042 0.000 0.836 339 E HN 0.615 nan 8.360 nan 0.000 0.520 340 G N 0.027 108.668 108.800 -0.265 0.000 2.719 340 G HA2 0.099 4.070 3.960 0.019 0.000 0.211 340 G HA3 0.099 4.070 3.960 0.019 0.000 0.211 340 G C 0.287 174.530 174.900 -1.095 0.000 1.140 340 G CA -0.057 44.577 45.100 -0.777 0.000 0.790 340 G HN -0.005 nan 8.290 nan 0.000 0.529 341 F N -2.171 117.821 119.950 0.070 0.000 2.691 341 F HA 0.588 5.126 4.527 0.018 0.000 0.334 341 F C -0.969 174.912 175.800 0.134 0.000 1.107 341 F CA -1.932 56.130 58.000 0.103 0.000 0.991 341 F CB 1.106 40.199 39.000 0.154 0.000 1.400 341 F HN -0.124 nan 8.300 nan 0.000 0.503 342 Y N 1.604 122.005 120.300 0.167 0.000 2.331 342 Y HA 0.687 5.248 4.550 0.018 0.000 0.338 342 Y C -1.161 174.647 175.900 -0.153 0.000 0.976 342 Y CA -1.633 56.464 58.100 -0.006 0.000 1.137 342 Y CB 0.884 39.321 38.460 -0.039 0.000 1.172 342 Y HN 0.309 nan 8.280 nan 0.000 0.478 343 V N 7.189 126.816 119.914 -0.478 0.000 2.417 343 V HA 0.425 4.556 4.120 0.019 0.000 0.291 343 V C -0.617 174.919 176.094 -0.931 0.000 1.024 343 V CA -1.039 60.785 62.300 -0.793 0.000 0.861 343 V CB 1.441 32.839 31.823 -0.710 0.000 0.985 343 V HN 0.555 nan 8.190 nan 0.000 0.436 344 V N 5.240 124.530 119.914 -1.039 0.000 2.394 344 V HA 0.433 4.564 4.120 0.019 0.000 0.282 344 V C -0.507 175.078 176.094 -0.848 0.000 1.031 344 V CA -0.281 61.545 62.300 -0.790 0.000 0.881 344 V CB 1.193 32.664 31.823 -0.586 0.000 0.982 344 V HN 0.713 nan 8.190 nan 0.000 0.451 345 F N 2.794 122.258 119.950 -0.811 0.000 2.329 345 F HA 0.306 4.844 4.527 0.018 0.000 0.362 345 F C 0.748 176.206 175.800 -0.571 0.000 1.113 345 F CA -0.443 57.021 58.000 -0.893 0.000 1.212 345 F CB 0.696 38.663 39.000 -1.722 0.000 1.509 345 F HN 0.426 nan 8.300 nan 0.000 0.546 346 D N 3.365 123.667 120.400 -0.164 0.000 2.517 346 D HA 0.108 4.759 4.640 0.019 0.000 0.220 346 D C 1.358 177.696 176.300 0.063 0.000 1.158 346 D CA 0.124 54.105 54.000 -0.033 0.000 0.992 346 D CB 0.338 41.147 40.800 0.014 0.000 1.058 346 D HN 0.488 nan 8.370 nan 0.000 0.516 347 R N 1.490 122.053 120.500 0.104 0.000 2.092 347 R HA -0.076 4.275 4.340 0.019 0.000 0.231 347 R C 2.133 178.559 176.300 0.210 0.000 1.119 347 R CA 1.325 57.585 56.100 0.266 0.000 0.970 347 R CB 0.029 30.514 30.300 0.308 0.000 0.864 347 R HN 0.324 nan 8.270 nan 0.000 0.440 348 A N 1.201 124.109 122.820 0.147 0.000 1.902 348 A HA -0.135 4.196 4.320 0.019 0.000 0.217 348 A C 1.721 179.343 177.584 0.064 0.000 1.181 348 A CA 1.230 53.331 52.037 0.107 0.000 0.623 348 A CB -0.189 18.862 19.000 0.086 0.000 0.818 348 A HN 0.196 nan 8.150 nan 0.000 0.443 349 R N -1.233 119.289 120.500 0.036 0.000 2.466 349 R HA 0.182 4.533 4.340 0.019 0.000 0.279 349 R C -0.059 176.258 176.300 0.028 0.000 0.976 349 R CA 0.169 56.269 56.100 -0.001 0.000 1.081 349 R CB -0.042 30.210 30.300 -0.079 0.000 1.215 349 R HN 0.503 nan 8.270 nan 0.000 0.546 350 K N 2.102 122.550 120.400 0.081 0.000 3.311 350 K HA -0.248 4.083 4.320 0.019 0.000 0.270 350 K C -0.991 175.681 176.600 0.119 0.000 0.927 350 K CA 0.873 57.228 56.287 0.112 0.000 0.706 350 K CB -0.639 31.904 32.500 0.071 0.000 1.418 350 K HN 0.463 nan 8.250 nan 0.000 0.459 351 R N -0.142 120.433 120.500 0.125 0.000 2.734 351 R HA 0.640 4.991 4.340 0.019 0.000 0.271 351 R C -1.008 175.354 176.300 0.103 0.000 1.021 351 R CA -1.169 55.019 56.100 0.147 0.000 0.893 351 R CB 1.108 31.495 30.300 0.145 0.000 1.244 351 R HN 0.076 nan 8.270 nan 0.000 0.464 352 I N 0.815 121.421 120.570 0.059 0.000 2.498 352 I HA 0.514 4.695 4.170 0.019 0.000 0.290 352 I C -0.146 175.729 176.117 -0.404 0.000 1.032 352 I CA -0.874 60.235 61.300 -0.317 0.000 1.073 352 I CB 2.437 40.161 38.000 -0.460 0.000 1.251 352 I HN 0.874 nan 8.210 nan 0.000 0.426 353 G N 5.053 113.320 108.800 -0.889 0.000 2.420 353 G HA2 0.770 4.741 3.960 0.019 0.000 0.331 353 G HA3 0.770 4.741 3.960 0.019 0.000 0.331 353 G C -1.358 172.881 174.900 -1.102 0.000 1.168 353 G CA -0.288 44.081 45.100 -1.219 0.000 0.936 353 G HN 0.306 nan 8.290 nan 0.000 0.479 354 F N 0.286 119.883 119.950 -0.589 0.000 2.546 354 F HA 0.807 5.345 4.527 0.018 0.000 0.320 354 F C 0.421 176.057 175.800 -0.274 0.000 1.076 354 F CA -0.752 57.008 58.000 -0.399 0.000 0.928 354 F CB 2.783 41.547 39.000 -0.393 0.000 1.189 354 F HN 0.719 nan 8.300 nan 0.000 0.465 355 A N 0.887 123.774 122.820 0.111 0.000 2.574 355 A HA 0.670 5.002 4.320 0.019 0.000 0.297 355 A C -1.478 176.346 177.584 0.400 0.000 1.062 355 A CA -0.837 51.319 52.037 0.198 0.000 0.686 355 A CB 0.983 19.975 19.000 -0.014 0.000 1.285 355 A HN 0.491 nan 8.150 nan 0.000 0.403 356 V N 1.945 122.080 119.914 0.369 0.000 2.557 356 V HA 0.168 4.299 4.120 0.019 0.000 0.301 356 V C 1.294 177.517 176.094 0.216 0.000 1.026 356 V CA 0.701 63.139 62.300 0.231 0.000 1.137 356 V CB 0.951 32.834 31.823 0.100 0.000 0.917 356 V HN 0.968 nan 8.190 nan 0.000 0.484 357 S N 4.408 120.177 115.700 0.114 0.000 2.549 357 S HA 0.310 4.791 4.470 0.019 0.000 0.283 357 S C 1.280 175.993 174.600 0.188 0.000 1.320 357 S CA -0.152 58.144 58.200 0.159 0.000 1.058 357 S CB 1.099 64.358 63.200 0.097 0.000 0.882 357 S HN 1.015 nan 8.310 nan 0.000 0.498 358 A N 3.347 126.233 122.820 0.110 0.000 2.209 358 A HA 0.039 4.370 4.320 0.019 0.000 0.212 358 A C 1.735 179.349 177.584 0.051 0.000 1.158 358 A CA 0.925 53.001 52.037 0.064 0.000 0.742 358 A CB -1.052 17.943 19.000 -0.008 0.000 0.790 358 A HN 1.253 nan 8.150 nan 0.000 0.472 359 C N -1.343 117.995 119.300 0.063 0.000 3.255 359 C HA 0.348 4.819 4.460 0.019 0.000 0.282 359 C C 0.772 175.778 174.990 0.026 0.000 1.441 359 C CA -0.235 58.797 59.018 0.023 0.000 1.785 359 C CB -1.730 26.014 27.740 0.006 0.000 2.583 359 C HN 0.667 nan 8.230 nan 0.000 0.615 360 H N 0.957 120.021 119.070 -0.010 0.000 2.732 360 H HA 0.474 5.041 4.556 0.018 0.000 0.351 360 H C -0.711 174.636 175.328 0.031 0.000 1.090 360 H CA 0.164 56.192 56.048 -0.034 0.000 1.431 360 H CB 0.901 30.593 29.762 -0.117 0.000 1.447 360 H HN 0.168 nan 8.280 nan 0.000 0.582 361 V N 6.523 126.358 119.914 -0.132 0.000 2.555 361 V HA 0.169 4.300 4.120 0.019 0.000 0.286 361 V C 0.655 176.603 176.094 -0.243 0.000 1.044 361 V CA 0.190 62.345 62.300 -0.241 0.000 1.026 361 V CB 0.336 32.064 31.823 -0.159 0.000 0.981 361 V HN 1.050 nan 8.190 nan 0.000 0.480 362 H N 2.521 121.359 119.070 -0.386 0.000 2.950 362 H HA 0.627 5.194 4.556 0.018 0.000 0.272 362 H C -1.490 173.647 175.328 -0.319 0.000 1.495 362 H CA -0.828 55.023 56.048 -0.327 0.000 1.183 362 H CB 1.598 31.231 29.762 -0.216 0.000 1.867 362 H HN 0.627 nan 8.280 nan 0.000 0.597 363 D N -1.265 119.068 120.400 -0.111 0.000 2.727 363 D HA 0.119 4.770 4.640 0.019 0.000 0.264 363 D C 0.761 177.034 176.300 -0.045 0.000 1.101 363 D CA -0.771 53.135 54.000 -0.156 0.000 1.122 363 D CB 1.244 41.991 40.800 -0.089 0.000 1.390 363 D HN 0.686 nan 8.370 nan 0.000 0.606 364 E N -1.308 118.733 120.200 -0.265 0.000 2.418 364 E HA -0.043 4.318 4.350 0.019 0.000 0.197 364 E C 0.483 176.820 176.600 -0.439 0.000 1.026 364 E CA 0.620 56.773 56.400 -0.410 0.000 0.862 364 E CB -0.114 29.196 29.700 -0.651 0.000 0.799 364 E HN 0.518 nan 8.360 nan 0.000 0.518 365 F N -0.249 119.731 119.950 0.051 0.000 2.678 365 F HA 0.344 4.882 4.527 0.018 0.000 0.291 365 F C 0.919 176.745 175.800 0.044 0.000 1.123 365 F CA -0.207 57.820 58.000 0.045 0.000 1.395 365 F CB 0.591 39.620 39.000 0.047 0.000 1.121 365 F HN -0.286 nan 8.300 nan 0.000 0.592 366 R N -0.399 120.223 120.500 0.204 0.000 2.774 366 R HA 0.595 4.946 4.340 0.019 0.000 0.272 366 R C -0.856 175.489 176.300 0.075 0.000 1.000 366 R CA -0.609 55.569 56.100 0.131 0.000 0.906 366 R CB 2.242 32.627 30.300 0.141 0.000 1.227 366 R HN 0.008 nan 8.270 nan 0.000 0.468 367 T N -2.121 112.451 114.554 0.031 0.000 2.864 367 T HA 0.702 5.063 4.350 0.019 0.000 0.299 367 T C -0.161 174.529 174.700 -0.018 0.000 1.166 367 T CA -0.860 61.251 62.100 0.018 0.000 1.007 367 T CB 1.773 70.550 68.868 -0.150 0.000 1.219 367 T HN 0.665 nan 8.240 nan 0.000 0.506 368 A N 0.797 123.493 122.820 -0.207 0.000 2.429 368 A HA 0.752 5.083 4.320 0.019 0.000 0.242 368 A C 0.584 178.063 177.584 -0.174 0.000 1.088 368 A CA 0.003 51.815 52.037 -0.376 0.000 0.784 368 A CB -0.642 17.766 19.000 -0.985 0.000 1.038 368 A HN 1.929 nan 8.150 nan 0.000 0.501 369 A N -0.631 122.208 122.820 0.031 0.000 2.606 369 A HA 0.661 4.992 4.320 0.019 0.000 0.293 369 A C -1.340 176.348 177.584 0.173 0.000 1.082 369 A CA -0.374 51.716 52.037 0.088 0.000 0.685 369 A CB 1.452 20.474 19.000 0.036 0.000 1.284 369 A HN 1.541 nan 8.150 nan 0.000 0.408 370 V N 1.989 121.963 119.914 0.099 0.000 2.577 370 V HA 0.507 4.638 4.120 0.019 0.000 0.294 370 V C -0.890 175.151 176.094 -0.089 0.000 1.052 370 V CA -0.406 61.900 62.300 0.009 0.000 0.891 370 V CB 1.285 33.165 31.823 0.094 0.000 1.017 370 V HN 0.994 nan 8.190 nan 0.000 0.436 371 E N 3.148 123.207 120.200 -0.234 0.000 2.383 371 E HA 0.898 5.259 4.350 0.019 0.000 0.275 371 E C -0.264 175.932 176.600 -0.673 0.000 0.918 371 E CA -1.051 55.138 56.400 -0.353 0.000 0.764 371 E CB 3.308 32.958 29.700 -0.083 0.000 1.252 371 E HN 0.767 nan 8.360 nan 0.000 0.449 372 G N 1.069 109.240 108.800 -1.048 0.000 2.550 372 G HA2 0.557 4.528 3.960 0.019 0.000 0.293 372 G HA3 0.557 4.528 3.960 0.019 0.000 0.293 372 G C -3.024 171.482 174.900 -0.657 0.000 1.402 372 G CA -0.871 43.464 45.100 -1.276 0.000 0.784 372 G HN 0.445 nan 8.290 nan 0.000 0.482 373 P HA 0.761 nan 4.420 nan 0.000 0.285 373 P C -1.618 175.315 177.300 -0.612 0.000 1.285 373 P CA -0.628 62.268 63.100 -0.339 0.000 0.854 373 P CB 1.683 33.442 31.700 0.098 0.000 1.180 374 F N -1.055 118.926 119.950 0.052 0.000 2.529 374 F HA 0.262 4.801 4.527 0.019 0.000 0.320 374 F C 0.117 175.939 175.800 0.037 0.000 1.118 374 F CA -1.049 56.979 58.000 0.047 0.000 0.915 374 F CB 2.115 41.155 39.000 0.067 0.000 1.161 374 F HN -0.110 nan 8.300 nan 0.000 0.445 375 V N 2.683 122.703 119.914 0.177 0.000 2.299 375 V HA 0.295 4.426 4.120 0.019 0.000 0.255 375 V C -0.137 176.004 176.094 0.079 0.000 1.100 375 V CA -0.378 61.988 62.300 0.109 0.000 0.938 375 V CB -0.246 31.622 31.823 0.074 0.000 1.139 375 V HN 0.840 nan 8.190 nan 0.000 0.490 376 T N 3.506 118.100 114.554 0.066 0.000 2.856 376 T HA 0.817 5.178 4.350 0.019 0.000 0.283 376 T C -0.329 174.385 174.700 0.024 0.000 1.008 376 T CA -0.700 61.410 62.100 0.017 0.000 0.997 376 T CB 2.215 71.068 68.868 -0.026 0.000 0.992 376 T HN 0.204 nan 8.240 nan 0.000 0.454 377 L N 0.378 121.607 121.223 0.011 0.000 2.491 377 L HA 0.492 4.843 4.340 0.019 0.000 0.264 377 L C 0.024 176.901 176.870 0.010 0.000 1.053 377 L CA -1.266 53.583 54.840 0.015 0.000 0.858 377 L CB 0.346 42.412 42.059 0.012 0.000 1.519 377 L HN 0.629 nan 8.230 nan 0.000 0.508 378 D N 0.928 121.335 120.400 0.012 0.000 2.827 378 D HA -0.216 4.435 4.640 0.019 0.000 0.217 378 D C 0.882 177.188 176.300 0.011 0.000 1.233 378 D CA 0.884 54.890 54.000 0.009 0.000 0.618 378 D CB -0.387 40.414 40.800 0.002 0.000 0.984 378 D HN 0.401 nan 8.370 nan 0.000 0.399 379 M N -0.920 118.692 119.600 0.020 0.000 2.618 379 M HA -0.025 4.467 4.480 0.019 0.000 0.240 379 M C 1.897 178.217 176.300 0.033 0.000 1.123 379 M CA 0.361 55.676 55.300 0.025 0.000 1.060 379 M CB 0.222 32.841 32.600 0.032 0.000 1.535 379 M HN 0.064 nan 8.290 nan 0.000 0.507 380 E N 1.258 121.476 120.200 0.029 0.000 2.208 380 E HA -0.177 4.185 4.350 0.019 0.000 0.193 380 E C 0.915 177.533 176.600 0.029 0.000 0.988 380 E CA 0.814 57.233 56.400 0.032 0.000 0.828 380 E CB 0.226 29.940 29.700 0.024 0.000 0.763 380 E HN 0.400 nan 8.360 nan 0.000 0.478 381 D N 0.079 120.490 120.400 0.019 0.000 2.351 381 D HA -0.112 4.539 4.640 0.019 0.000 0.216 381 D C 1.611 177.926 176.300 0.025 0.000 0.968 381 D CA 0.469 54.476 54.000 0.012 0.000 0.899 381 D CB -0.088 40.711 40.800 -0.002 0.000 0.907 381 D HN 0.314 nan 8.370 nan 0.000 0.514 382 C N 0.610 119.934 119.300 0.039 0.000 2.450 382 C HA 0.111 4.583 4.460 0.019 0.000 0.279 382 C C 1.731 176.783 174.990 0.102 0.000 1.335 382 C CA -0.120 58.934 59.018 0.059 0.000 1.749 382 C CB -1.025 26.758 27.740 0.071 0.000 1.963 382 C HN 0.233 nan 8.230 nan 0.000 0.501 383 G N -0.989 107.873 108.800 0.103 0.000 2.441 383 G HA2 0.310 4.281 3.960 0.019 0.000 0.243 383 G HA3 0.310 4.281 3.960 0.019 0.000 0.243 383 G C -0.939 174.068 174.900 0.179 0.000 1.281 383 G CA 0.094 45.279 45.100 0.142 0.000 0.854 383 G HN 0.466 nan 8.290 nan 0.000 0.560 384 Y N 2.515 122.875 120.300 0.099 0.000 2.320 384 Y HA 0.399 4.960 4.550 0.019 0.000 0.334 384 Y C 0.290 176.244 175.900 0.089 0.000 1.055 384 Y CA -0.818 57.349 58.100 0.111 0.000 1.143 384 Y CB 0.923 39.488 38.460 0.175 0.000 1.193 384 Y HN 0.524 nan 8.280 nan 0.000 0.477 385 N N 0.000 118.416 118.700 -0.474 0.000 1.763 385 N HA 0.000 4.751 4.740 0.019 0.000 0.220 385 N CA 0.000 52.846 53.050 -0.340 0.000 0.885 385 N CB 0.000 38.368 38.487 -0.198 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667