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 3oye_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDAELDQLLQ GHYIKGYPKQ YTYFLEDGKV KVSRPEGVKI IPPQSDRQKI DATA SEQUENCE VLQAHNLAHT GREATLLKIA NLYWWPNMRK DVVKQLGRCQ QCLITNASNK DATA SEQUENCE ASGPILRPDR PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP DATA SEQUENCE TKAPSTSATV KSLNVLTSIA IPKVIHSDQG AAFTSSTFAE WAKERGIHLE DATA SEQUENCE FSTPYHPQSS GKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY DATA SEQUENCE SPVLKYTPHQ LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHPST DATA SEQUENCE PPASSRSWSP VVGQLVQERV ARPASLRPRW HKPSTVLKVL NPRTVVILDH DATA SEQUENCE LGNNRTVSID NLKPTSHQ 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.819 176.870 -0.086 0.000 1.165 8 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 8 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 9 D N 0.800 121.155 120.400 -0.074 0.000 2.178 9 D HA 0.071 4.711 4.640 0.000 0.000 0.201 9 D C 2.123 178.380 176.300 -0.071 0.000 0.980 9 D CA 1.796 55.757 54.000 -0.064 0.000 0.842 9 D CB -0.103 40.667 40.800 -0.051 0.000 0.948 9 D HN 0.885 nan 8.370 nan 0.000 0.472 10 A N 1.569 124.345 122.820 -0.075 0.000 1.849 10 A HA -0.261 4.060 4.320 0.000 0.000 0.217 10 A C 2.133 179.651 177.584 -0.111 0.000 1.202 10 A CA 1.712 53.699 52.037 -0.083 0.000 0.629 10 A CB -0.781 18.172 19.000 -0.078 0.000 0.834 10 A HN 0.165 nan 8.150 nan 0.000 0.447 11 E N -0.937 119.187 120.200 -0.126 0.000 2.070 11 E HA -0.218 4.132 4.350 0.000 0.000 0.197 11 E C 1.823 178.282 176.600 -0.235 0.000 1.004 11 E CA 1.400 57.690 56.400 -0.183 0.000 0.805 11 E CB -0.253 29.347 29.700 -0.167 0.000 0.744 11 E HN 0.413 nan 8.360 nan 0.000 0.451 12 L N 1.061 122.177 121.223 -0.179 0.000 2.291 12 L HA -0.120 4.220 4.340 0.000 0.000 0.214 12 L C 1.897 178.696 176.870 -0.119 0.000 1.120 12 L CA 1.343 56.084 54.840 -0.165 0.000 0.799 12 L CB -0.357 41.646 42.059 -0.093 0.000 0.925 12 L HN 0.074 nan 8.230 nan 0.000 0.446 13 D N -0.819 119.524 120.400 -0.096 0.000 2.085 13 D HA -0.172 4.468 4.640 0.000 0.000 0.199 13 D C 2.028 178.295 176.300 -0.055 0.000 0.981 13 D CA 0.891 54.856 54.000 -0.058 0.000 0.834 13 D CB 0.311 41.083 40.800 -0.046 0.000 0.992 13 D HN 0.241 nan 8.370 nan 0.000 0.457 14 Q N 0.336 120.079 119.800 -0.095 0.000 2.096 14 Q HA -0.191 4.149 4.340 0.000 0.000 0.208 14 Q C 2.189 178.166 176.000 -0.038 0.000 0.993 14 Q CA 1.150 56.901 55.803 -0.088 0.000 0.862 14 Q CB -0.361 28.253 28.738 -0.207 0.000 0.915 14 Q HN 0.217 nan 8.270 nan 0.000 0.416 15 L N -0.279 120.847 121.223 -0.162 0.000 2.042 15 L HA -0.166 4.174 4.340 0.000 0.000 0.210 15 L C 1.843 178.661 176.870 -0.086 0.000 1.076 15 L CA 1.583 56.283 54.840 -0.233 0.000 0.749 15 L CB -0.322 41.452 42.059 -0.475 0.000 0.893 15 L HN 0.276 nan 8.230 nan 0.000 0.432 16 L N -0.594 120.613 121.223 -0.027 0.000 2.093 16 L HA -0.204 4.137 4.340 0.000 0.000 0.208 16 L C 2.098 179.014 176.870 0.077 0.000 1.085 16 L CA 1.375 56.247 54.840 0.053 0.000 0.755 16 L CB -0.441 41.648 42.059 0.049 0.000 0.904 16 L HN 0.521 nan 8.230 nan 0.000 0.435 17 Q N -0.149 119.693 119.800 0.070 0.000 2.259 17 Q HA 0.118 4.458 4.340 0.000 0.000 0.228 17 Q C 1.063 177.091 176.000 0.046 0.000 0.909 17 Q CA 0.530 56.376 55.803 0.071 0.000 0.948 17 Q CB -0.035 28.757 28.738 0.089 0.000 1.041 17 Q HN 0.379 nan 8.270 nan 0.000 0.445 18 G N 0.659 109.498 108.800 0.066 0.000 2.189 18 G HA2 -0.309 3.652 3.960 0.000 0.000 0.267 18 G HA3 -0.309 3.652 3.960 0.000 0.000 0.267 18 G C 0.121 175.048 174.900 0.045 0.000 0.975 18 G CA 0.433 45.570 45.100 0.061 0.000 0.644 18 G HN 0.659 nan 8.290 nan 0.000 0.537 19 H N -0.983 118.104 119.070 0.028 0.000 2.871 19 H HA 0.243 4.799 4.556 0.000 0.000 0.377 19 H C 0.203 175.573 175.328 0.069 0.000 1.307 19 H CA 0.989 57.059 56.048 0.037 0.000 1.449 19 H CB 0.427 30.183 29.762 -0.009 0.000 1.452 19 H HN 0.297 nan 8.280 nan 0.000 0.619 20 Y N 1.393 121.782 120.300 0.147 0.000 2.331 20 Y HA 0.344 4.894 4.550 0.000 0.000 0.338 20 Y C -1.145 174.788 175.900 0.055 0.000 0.992 20 Y CA -0.825 57.325 58.100 0.083 0.000 1.121 20 Y CB 0.253 38.768 38.460 0.091 0.000 1.184 20 Y HN 0.311 nan 8.280 nan 0.000 0.469 21 I N 6.214 126.339 120.570 -0.741 0.000 2.441 21 I HA 0.285 4.455 4.170 0.000 0.000 0.295 21 I C -0.327 175.324 176.117 -0.778 0.000 0.994 21 I CA -0.903 60.013 61.300 -0.639 0.000 1.144 21 I CB 1.671 39.418 38.000 -0.421 0.000 1.314 21 I HN 0.522 nan 8.210 nan 0.000 0.445 22 K N 4.207 124.323 120.400 -0.473 0.000 2.451 22 K HA 0.271 4.591 4.320 0.000 0.000 0.280 22 K C 1.042 177.679 176.600 0.061 0.000 1.020 22 K CA 1.206 57.408 56.287 -0.141 0.000 1.008 22 K CB 0.081 32.606 32.500 0.041 0.000 0.917 22 K HN 0.933 nan 8.250 nan 0.000 0.478 23 G N 3.620 112.495 108.800 0.125 0.000 2.234 23 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 23 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 23 G C -0.513 174.442 174.900 0.091 0.000 0.997 23 G CA -0.054 45.093 45.100 0.078 0.000 0.623 23 G HN 0.639 nan 8.290 nan 0.000 0.514 24 Y N 2.829 123.235 120.300 0.177 0.000 2.593 24 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 24 Y C -1.833 174.303 175.900 0.393 0.000 0.986 24 Y CA -2.129 56.158 58.100 0.311 0.000 1.262 24 Y CB 1.325 39.788 38.460 0.006 0.000 1.098 24 Y HN 0.014 nan 8.280 nan 0.000 0.506 25 P HA 0.019 nan 4.420 nan 0.000 0.264 25 P C 0.533 178.141 177.300 0.514 0.000 1.193 25 P CA 0.160 63.551 63.100 0.485 0.000 0.763 25 P CB 0.942 32.882 31.700 0.400 0.000 0.810 26 K N 3.160 123.800 120.400 0.400 0.000 2.365 26 K HA -0.156 4.164 4.320 0.000 0.000 0.199 26 K C 1.838 178.546 176.600 0.179 0.000 1.045 26 K CA 1.829 58.326 56.287 0.351 0.000 0.962 26 K CB -1.150 31.500 32.500 0.250 0.000 0.759 26 K HN 0.776 nan 8.250 nan 0.000 0.469 27 Q N -1.474 118.313 119.800 -0.021 0.000 2.488 27 Q HA 0.017 4.357 4.340 0.000 0.000 0.211 27 Q C -0.407 175.380 176.000 -0.356 0.000 0.967 27 Q CA 0.254 55.919 55.803 -0.230 0.000 0.926 27 Q CB -0.442 28.076 28.738 -0.366 0.000 0.992 27 Q HN 0.630 nan 8.270 nan 0.000 0.506 28 Y N 1.317 121.598 120.300 -0.032 0.000 2.420 28 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 28 Y C 0.138 175.879 175.900 -0.266 0.000 1.094 28 Y CA -1.264 56.700 58.100 -0.226 0.000 1.126 28 Y CB 1.693 39.876 38.460 -0.463 0.000 1.217 28 Y HN -0.026 nan 8.280 nan 0.000 0.462 29 T N -0.037 114.503 114.554 -0.022 0.000 2.723 29 T HA 0.420 4.770 4.350 0.000 0.000 0.297 29 T C -0.946 173.797 174.700 0.071 0.000 0.925 29 T CA -0.621 61.516 62.100 0.063 0.000 1.030 29 T CB -0.668 68.255 68.868 0.092 0.000 0.905 29 T HN 0.365 nan 8.240 nan 0.000 0.502 30 Y N 4.054 124.499 120.300 0.242 0.000 2.327 30 Y HA 0.561 5.111 4.550 0.000 0.000 0.336 30 Y C 0.139 176.192 175.900 0.255 0.000 1.035 30 Y CA -1.421 56.797 58.100 0.196 0.000 1.165 30 Y CB 0.650 39.187 38.460 0.129 0.000 1.181 30 Y HN 0.796 nan 8.280 nan 0.000 0.494 31 F N 0.872 120.932 119.950 0.184 0.000 2.650 31 F HA 0.759 5.286 4.527 0.000 0.000 0.320 31 F C -1.906 173.956 175.800 0.104 0.000 1.091 31 F CA -1.720 56.352 58.000 0.119 0.000 0.962 31 F CB 1.154 40.199 39.000 0.076 0.000 1.363 31 F HN 0.309 nan 8.300 nan 0.000 0.482 32 L N 1.513 122.897 121.223 0.269 0.000 2.325 32 L HA 0.641 4.982 4.340 0.000 0.000 0.279 32 L C -0.925 176.092 176.870 0.245 0.000 1.054 32 L CA -0.132 54.797 54.840 0.149 0.000 0.804 32 L CB 1.536 43.664 42.059 0.114 0.000 1.200 32 L HN 0.923 nan 8.230 nan 0.000 0.436 33 E N 3.140 123.423 120.200 0.139 0.000 2.451 33 E HA 0.148 4.498 4.350 0.000 0.000 0.295 33 E C -1.102 175.550 176.600 0.086 0.000 0.966 33 E CA -0.507 55.991 56.400 0.162 0.000 0.808 33 E CB 1.061 30.930 29.700 0.281 0.000 1.242 33 E HN 0.738 nan 8.360 nan 0.000 0.412 34 D N 2.816 123.262 120.400 0.076 0.000 3.039 34 D HA -0.211 4.429 4.640 0.000 0.000 0.222 34 D C 0.644 176.971 176.300 0.043 0.000 1.179 34 D CA 2.102 56.134 54.000 0.054 0.000 0.880 34 D CB -1.305 39.525 40.800 0.050 0.000 1.115 34 D HN 1.036 nan 8.370 nan 0.000 0.416 35 G N -0.650 108.177 108.800 0.044 0.000 2.160 35 G HA2 -0.341 3.620 3.960 0.000 0.000 0.244 35 G HA3 -0.341 3.620 3.960 0.000 0.000 0.244 35 G C 0.075 174.992 174.900 0.029 0.000 1.022 35 G CA 0.623 45.744 45.100 0.034 0.000 0.741 35 G HN 0.475 nan 8.290 nan 0.000 0.508 36 K N -0.456 119.960 120.400 0.027 0.000 2.482 36 K HA 0.572 4.892 4.320 0.000 0.000 0.251 36 K C 0.177 176.767 176.600 -0.015 0.000 0.936 36 K CA -0.809 55.491 56.287 0.021 0.000 0.791 36 K CB 2.751 35.273 32.500 0.037 0.000 1.213 36 K HN 0.110 nan 8.250 nan 0.000 0.428 37 V N 3.840 123.751 119.914 -0.004 0.000 2.521 37 V HA 0.150 4.270 4.120 0.000 0.000 0.286 37 V C -0.016 176.026 176.094 -0.087 0.000 1.034 37 V CA 0.017 62.299 62.300 -0.030 0.000 1.045 37 V CB 0.184 32.030 31.823 0.038 0.000 0.974 37 V HN 0.625 nan 8.190 nan 0.000 0.480 38 K N 3.442 123.631 120.400 -0.353 0.000 2.340 38 K HA 0.832 5.152 4.320 0.000 0.000 0.244 38 K C -1.236 175.088 176.600 -0.461 0.000 0.973 38 K CA -0.845 55.145 56.287 -0.495 0.000 0.828 38 K CB 2.874 34.859 32.500 -0.858 0.000 1.226 38 K HN 0.423 nan 8.250 nan 0.000 0.437 39 V N 0.238 120.020 119.914 -0.221 0.000 2.876 39 V HA 0.352 4.472 4.120 0.000 0.000 0.312 39 V C -1.097 174.922 176.094 -0.126 0.000 1.085 39 V CA -0.451 61.727 62.300 -0.203 0.000 0.945 39 V CB 2.124 33.750 31.823 -0.329 0.000 1.017 39 V HN 0.784 nan 8.190 nan 0.000 0.428 40 S N 6.260 121.924 115.700 -0.061 0.000 2.464 40 S HA 0.537 5.007 4.470 0.000 0.000 0.313 40 S C -0.081 174.407 174.600 -0.186 0.000 1.078 40 S CA -0.543 57.648 58.200 -0.015 0.000 1.096 40 S CB -0.394 62.861 63.200 0.092 0.000 1.032 40 S HN 0.723 nan 8.310 nan 0.000 0.498 41 R N 3.608 123.950 120.500 -0.263 0.000 2.598 41 R HA 0.327 4.667 4.340 0.000 0.000 0.279 41 R C -1.767 174.415 176.300 -0.197 0.000 0.984 41 R CA -2.200 53.653 56.100 -0.413 0.000 0.999 41 R CB 0.523 30.510 30.300 -0.521 0.000 1.114 41 R HN 0.286 nan 8.270 nan 0.000 0.493 42 P HA -0.199 nan 4.420 nan 0.000 0.217 42 P C 0.102 177.370 177.300 -0.052 0.000 1.148 42 P CA 1.442 64.511 63.100 -0.052 0.000 0.834 42 P CB 0.314 32.002 31.700 -0.019 0.000 0.783 43 E N -1.243 118.912 120.200 -0.074 0.000 2.358 43 E HA 0.274 4.625 4.350 0.000 0.000 0.195 43 E C 1.258 177.833 176.600 -0.043 0.000 1.010 43 E CA 0.738 57.109 56.400 -0.049 0.000 0.856 43 E CB -0.362 29.311 29.700 -0.044 0.000 0.795 43 E HN 0.255 nan 8.360 nan 0.000 0.504 44 G N -1.013 107.753 108.800 -0.055 0.000 2.334 44 G HA2 -0.046 3.915 3.960 0.000 0.000 0.315 44 G HA3 -0.046 3.915 3.960 0.000 0.000 0.315 44 G C -1.244 173.632 174.900 -0.040 0.000 1.284 44 G CA -0.686 44.394 45.100 -0.035 0.000 0.985 44 G HN 0.007 nan 8.290 nan 0.000 0.504 45 V N 1.877 121.790 119.914 -0.003 0.000 2.461 45 V HA 0.578 4.698 4.120 0.000 0.000 0.275 45 V C 0.032 176.123 176.094 -0.005 0.000 1.047 45 V CA -0.339 61.972 62.300 0.019 0.000 0.955 45 V CB 1.234 33.121 31.823 0.107 0.000 0.988 45 V HN 0.652 nan 8.190 nan 0.000 0.471 46 K N 4.545 124.939 120.400 -0.010 0.000 2.328 46 K HA 0.622 4.942 4.320 0.000 0.000 0.246 46 K C -0.771 175.877 176.600 0.080 0.000 0.955 46 K CA -0.826 55.483 56.287 0.037 0.000 0.817 46 K CB 2.912 35.480 32.500 0.113 0.000 1.208 46 K HN 0.435 nan 8.250 nan 0.000 0.432 47 I N 2.472 123.115 120.570 0.122 0.000 2.441 47 I HA 0.172 4.343 4.170 0.000 0.000 0.287 47 I C 0.367 176.726 176.117 0.402 0.000 1.049 47 I CA -0.321 61.107 61.300 0.213 0.000 1.381 47 I CB 0.431 38.577 38.000 0.244 0.000 1.409 47 I HN 0.291 nan 8.210 nan 0.000 0.523 48 I N 8.837 129.601 120.570 0.323 0.000 2.287 48 I HA 0.244 4.415 4.170 0.000 0.000 0.290 48 I C -2.049 174.195 176.117 0.213 0.000 1.069 48 I CA -1.855 59.670 61.300 0.375 0.000 1.237 48 I CB 0.293 38.553 38.000 0.434 0.000 1.418 48 I HN 0.284 nan 8.210 nan 0.000 0.481 49 P HA 0.207 nan 4.420 nan 0.000 0.275 49 P C -2.553 174.656 177.300 -0.152 0.000 1.228 49 P CA -1.615 61.435 63.100 -0.084 0.000 0.786 49 P CB -0.073 31.426 31.700 -0.336 0.000 0.927 50 P HA 0.012 nan 4.420 nan 0.000 0.268 50 P C 1.097 178.245 177.300 -0.253 0.000 1.205 50 P CA 0.166 63.175 63.100 -0.151 0.000 0.771 50 P CB 0.673 32.303 31.700 -0.117 0.000 0.858 51 Q N 2.768 122.427 119.800 -0.235 0.000 2.197 51 Q HA -0.249 4.091 4.340 0.000 0.000 0.211 51 Q C 1.779 177.614 176.000 -0.275 0.000 0.993 51 Q CA 2.701 58.329 55.803 -0.292 0.000 0.883 51 Q CB -0.367 28.259 28.738 -0.187 0.000 0.916 51 Q HN 0.601 nan 8.270 nan 0.000 0.418 52 S N -1.102 114.478 115.700 -0.200 0.000 2.603 52 S HA -0.065 4.405 4.470 0.000 0.000 0.229 52 S C 0.793 175.284 174.600 -0.182 0.000 0.972 52 S CA 0.983 59.084 58.200 -0.165 0.000 0.935 52 S CB 0.239 63.368 63.200 -0.118 0.000 0.769 52 S HN 0.314 nan 8.310 nan 0.000 0.536 53 D N 1.141 121.393 120.400 -0.246 0.000 2.423 53 D HA 0.252 4.892 4.640 0.000 0.000 0.212 53 D C 2.081 178.173 176.300 -0.347 0.000 1.060 53 D CA 0.156 54.003 54.000 -0.255 0.000 0.872 53 D CB 0.087 40.735 40.800 -0.253 0.000 1.012 53 D HN 0.340 nan 8.370 nan 0.000 0.503 54 R N 0.454 120.659 120.500 -0.492 0.000 2.075 54 R HA -0.124 4.216 4.340 0.000 0.000 0.232 54 R C 2.183 178.265 176.300 -0.364 0.000 1.126 54 R CA 1.276 56.952 56.100 -0.707 0.000 0.963 54 R CB -0.173 29.448 30.300 -1.131 0.000 0.858 54 R HN 0.216 nan 8.270 nan 0.000 0.435 55 Q N 1.442 121.094 119.800 -0.246 0.000 2.112 55 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 55 Q C 1.992 177.933 176.000 -0.100 0.000 0.987 55 Q CA 1.808 57.531 55.803 -0.133 0.000 0.858 55 Q CB -0.038 28.632 28.738 -0.114 0.000 0.905 55 Q HN 0.141 nan 8.270 nan 0.000 0.420 56 K N 0.021 120.349 120.400 -0.119 0.000 2.148 56 K HA -0.085 4.235 4.320 0.000 0.000 0.204 56 K C 1.963 178.525 176.600 -0.064 0.000 1.050 56 K CA 1.153 57.391 56.287 -0.082 0.000 0.942 56 K CB -0.025 32.423 32.500 -0.087 0.000 0.724 56 K HN 0.364 nan 8.250 nan 0.000 0.446 57 I N 0.393 120.902 120.570 -0.101 0.000 2.233 57 I HA -0.245 3.926 4.170 0.000 0.000 0.243 57 I C 2.152 178.297 176.117 0.046 0.000 1.093 57 I CA 0.715 61.984 61.300 -0.051 0.000 1.380 57 I CB -0.148 37.742 38.000 -0.183 0.000 1.067 57 I HN -0.079 nan 8.210 nan 0.000 0.413 58 V N 0.925 120.879 119.914 0.066 0.000 2.332 58 V HA -0.297 3.823 4.120 0.000 0.000 0.248 58 V C 2.426 178.553 176.094 0.055 0.000 1.055 58 V CA 1.794 64.147 62.300 0.088 0.000 1.038 58 V CB -0.580 31.289 31.823 0.077 0.000 0.651 58 V HN 0.358 nan 8.190 nan 0.000 0.450 59 L N -0.468 120.768 121.223 0.022 0.000 2.056 59 L HA -0.185 4.155 4.340 0.000 0.000 0.207 59 L C 2.509 179.398 176.870 0.031 0.000 1.078 59 L CA 1.924 56.780 54.840 0.026 0.000 0.749 59 L CB -0.544 41.514 42.059 -0.002 0.000 0.901 59 L HN 0.303 nan 8.230 nan 0.000 0.433 60 Q N -0.959 118.852 119.800 0.020 0.000 2.050 60 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 60 Q C 2.267 178.274 176.000 0.012 0.000 0.980 60 Q CA 1.760 57.570 55.803 0.012 0.000 0.840 60 Q CB -0.368 28.386 28.738 0.026 0.000 0.898 60 Q HN 0.693 nan 8.270 nan 0.000 0.424 61 A N 0.524 123.372 122.820 0.047 0.000 1.859 61 A HA -0.318 4.003 4.320 0.000 0.000 0.217 61 A C 1.816 179.404 177.584 0.007 0.000 1.198 61 A CA 2.184 54.248 52.037 0.045 0.000 0.629 61 A CB -1.174 17.873 19.000 0.079 0.000 0.830 61 A HN 0.563 nan 8.150 nan 0.000 0.446 62 H N 0.197 119.226 119.070 -0.068 0.000 2.319 62 H HA -0.117 4.439 4.556 0.000 0.000 0.299 62 H C 1.821 177.010 175.328 -0.232 0.000 1.092 62 H CA 2.157 58.135 56.048 -0.116 0.000 1.302 62 H CB -0.142 29.556 29.762 -0.106 0.000 1.373 62 H HN 0.429 nan 8.280 nan 0.000 0.497 63 N N 0.310 118.834 118.700 -0.292 0.000 2.381 63 N HA -0.098 4.643 4.740 0.000 0.000 0.182 63 N C 1.975 177.256 175.510 -0.382 0.000 1.025 63 N CA 0.849 53.588 53.050 -0.518 0.000 0.888 63 N CB -0.202 38.138 38.487 -0.245 0.000 0.965 63 N HN 0.426 nan 8.380 nan 0.000 0.438 64 L N -0.052 121.039 121.223 -0.220 0.000 2.021 64 L HA -0.201 4.139 4.340 0.000 0.000 0.215 64 L C 1.560 178.361 176.870 -0.115 0.000 1.074 64 L CA 1.812 56.579 54.840 -0.122 0.000 0.760 64 L CB -0.287 41.725 42.059 -0.077 0.000 0.889 64 L HN 0.160 nan 8.230 nan 0.000 0.433 65 A N -3.903 118.818 122.820 -0.165 0.000 2.661 65 A HA 0.171 4.491 4.320 0.000 0.000 0.278 65 A C 0.110 177.644 177.584 -0.083 0.000 1.090 65 A CA -0.393 51.594 52.037 -0.083 0.000 0.969 65 A CB -0.031 18.939 19.000 -0.049 0.000 1.240 65 A HN 0.456 nan 8.150 nan 0.000 0.578 66 H N 1.580 120.428 119.070 -0.370 0.000 2.748 66 H HA -0.140 4.417 4.556 0.000 0.000 0.322 66 H C 0.192 175.293 175.328 -0.379 0.000 1.208 66 H CA 1.219 56.899 56.048 -0.613 0.000 1.151 66 H CB -2.059 27.564 29.762 -0.230 0.000 1.505 66 H HN 0.712 nan 8.280 nan 0.000 0.429 67 T N -2.053 112.318 114.554 -0.305 0.000 2.882 67 T HA 0.526 4.876 4.350 0.000 0.000 0.287 67 T C 1.388 176.176 174.700 0.147 0.000 1.014 67 T CA -0.277 61.808 62.100 -0.026 0.000 1.049 67 T CB 2.440 71.291 68.868 -0.028 0.000 1.001 67 T HN 0.395 nan 8.240 nan 0.000 0.525 68 G N -0.004 108.865 108.800 0.116 0.000 2.504 68 G HA2 0.228 4.188 3.960 0.000 0.000 0.257 68 G HA3 0.228 4.188 3.960 0.000 0.000 0.257 68 G C 0.874 175.816 174.900 0.071 0.000 1.451 68 G CA -0.600 44.572 45.100 0.120 0.000 1.059 68 G HN 0.798 nan 8.290 nan 0.000 0.550 69 R N -0.543 119.979 120.500 0.038 0.000 2.082 69 R HA -0.085 4.255 4.340 0.000 0.000 0.228 69 R C 2.380 178.677 176.300 -0.005 0.000 1.140 69 R CA 1.787 57.883 56.100 -0.006 0.000 0.920 69 R CB -0.461 29.839 30.300 -0.001 0.000 0.828 69 R HN 0.516 nan 8.270 nan 0.000 0.430 70 E N 0.317 120.519 120.200 0.004 0.000 2.051 70 E HA -0.147 4.204 4.350 0.000 0.000 0.192 70 E C 1.861 178.459 176.600 -0.004 0.000 0.991 70 E CA 1.351 57.748 56.400 -0.005 0.000 0.799 70 E CB -0.354 29.346 29.700 -0.000 0.000 0.748 70 E HN 0.476 nan 8.360 nan 0.000 0.449 71 A N 0.728 123.552 122.820 0.007 0.000 2.015 71 A HA -0.118 4.202 4.320 0.000 0.000 0.219 71 A C 2.381 179.967 177.584 0.003 0.000 1.163 71 A CA 1.826 53.865 52.037 0.004 0.000 0.646 71 A CB -0.628 18.376 19.000 0.006 0.000 0.806 71 A HN 0.222 nan 8.150 nan 0.000 0.448 72 T N -0.082 114.481 114.554 0.015 0.000 2.770 72 T HA -0.072 4.278 4.350 0.000 0.000 0.263 72 T C 1.850 176.548 174.700 -0.003 0.000 1.039 72 T CA 1.309 63.423 62.100 0.024 0.000 1.142 72 T CB -0.347 68.562 68.868 0.068 0.000 0.868 72 T HN 0.341 nan 8.240 nan 0.000 0.435 73 L N 0.953 122.160 121.223 -0.028 0.000 2.042 73 L HA -0.022 4.318 4.340 0.000 0.000 0.210 73 L C 2.152 178.992 176.870 -0.050 0.000 1.076 73 L CA 1.596 56.397 54.840 -0.065 0.000 0.749 73 L CB -0.538 41.471 42.059 -0.083 0.000 0.893 73 L HN 0.213 nan 8.230 nan 0.000 0.432 74 L N -0.716 120.490 121.223 -0.029 0.000 2.083 74 L HA -0.201 4.140 4.340 0.000 0.000 0.209 74 L C 2.646 179.507 176.870 -0.014 0.000 1.083 74 L CA 1.055 55.882 54.840 -0.022 0.000 0.752 74 L CB -0.627 41.423 42.059 -0.015 0.000 0.899 74 L HN 0.206 nan 8.230 nan 0.000 0.433 75 K N 0.213 120.610 120.400 -0.005 0.000 2.026 75 K HA -0.105 4.215 4.320 0.000 0.000 0.208 75 K C 2.049 178.666 176.600 0.029 0.000 1.048 75 K CA 1.496 57.788 56.287 0.009 0.000 0.929 75 K CB -0.351 32.158 32.500 0.015 0.000 0.713 75 K HN 0.330 nan 8.250 nan 0.000 0.439 76 I N 0.936 121.530 120.570 0.039 0.000 2.226 76 I HA -0.223 3.947 4.170 0.000 0.000 0.245 76 I C 2.339 178.495 176.117 0.066 0.000 1.100 76 I CA 1.068 62.432 61.300 0.106 0.000 1.374 76 I CB -0.433 37.585 38.000 0.031 0.000 1.057 76 I HN 0.021 nan 8.210 nan 0.000 0.413 77 A N 0.894 123.705 122.820 -0.015 0.000 2.125 77 A HA -0.168 4.152 4.320 0.000 0.000 0.219 77 A C 1.949 179.524 177.584 -0.015 0.000 1.156 77 A CA 1.359 53.384 52.037 -0.019 0.000 0.671 77 A CB -0.618 18.363 19.000 -0.033 0.000 0.794 77 A HN 0.417 nan 8.150 nan 0.000 0.459 78 N N -0.097 118.587 118.700 -0.027 0.000 2.166 78 N HA -0.070 4.670 4.740 0.000 0.000 0.186 78 N C 1.426 176.870 175.510 -0.110 0.000 1.019 78 N CA 1.397 54.416 53.050 -0.053 0.000 0.856 78 N CB -0.187 38.272 38.487 -0.046 0.000 0.993 78 N HN 0.550 nan 8.380 nan 0.000 0.426 79 L N -1.964 119.136 121.223 -0.205 0.000 2.577 79 L HA 0.199 4.539 4.340 0.000 0.000 0.225 79 L C -0.247 176.326 176.870 -0.494 0.000 1.053 79 L CA 0.143 54.697 54.840 -0.477 0.000 0.866 79 L CB 0.209 41.740 42.059 -0.880 0.000 1.132 79 L HN -0.025 nan 8.230 nan 0.000 0.486 80 Y N -1.828 118.524 120.300 0.086 0.000 2.587 80 Y HA 0.433 4.983 4.550 0.000 0.000 0.337 80 Y C -0.807 175.182 175.900 0.148 0.000 1.065 80 Y CA -1.205 56.987 58.100 0.153 0.000 1.126 80 Y CB 1.471 40.086 38.460 0.258 0.000 1.279 80 Y HN -0.113 nan 8.280 nan 0.000 0.489 81 W N 2.677 124.115 121.300 0.230 0.000 3.127 81 W HA 0.605 5.266 4.660 0.000 0.000 0.330 81 W C -2.212 174.462 176.519 0.258 0.000 1.187 81 W CA -1.172 56.209 57.345 0.059 0.000 1.198 81 W CB 1.456 30.912 29.460 -0.006 0.000 1.408 81 W HN 0.621 nan 8.180 nan 0.000 0.529 82 W N 4.175 124.816 121.300 -1.099 0.000 2.989 82 W HA 0.739 5.400 4.660 0.000 0.000 0.344 82 W C -3.151 172.246 176.519 -1.870 0.000 1.233 82 W CA -2.470 54.130 57.345 -1.242 0.000 1.187 82 W CB 0.057 29.230 29.460 -0.478 0.000 1.443 82 W HN 0.169 nan 8.180 nan 0.000 0.573 83 P HA 0.148 nan 4.420 nan 0.000 0.276 83 P C -0.609 176.465 177.300 -0.375 0.000 1.230 83 P CA 0.281 62.956 63.100 -0.709 0.000 0.776 83 P CB 0.514 31.941 31.700 -0.455 0.000 0.888 84 N N 1.783 120.283 118.700 -0.333 0.000 2.708 84 N HA -0.176 4.564 4.740 0.000 0.000 0.255 84 N C 0.607 175.962 175.510 -0.258 0.000 1.046 84 N CA 0.634 53.560 53.050 -0.207 0.000 0.715 84 N CB -1.490 36.946 38.487 -0.085 0.000 0.895 84 N HN 0.537 nan 8.380 nan 0.000 0.545 85 M N 0.084 119.368 119.600 -0.527 0.000 2.099 85 M HA -0.099 4.381 4.480 0.000 0.000 0.262 85 M C 2.108 178.240 176.300 -0.279 0.000 1.067 85 M CA 1.596 56.506 55.300 -0.650 0.000 1.124 85 M CB -0.115 31.865 32.600 -1.034 0.000 1.353 85 M HN 0.248 nan 8.290 nan 0.000 0.410 86 R N 0.363 120.730 120.500 -0.222 0.000 2.105 86 R HA -0.154 4.186 4.340 0.000 0.000 0.239 86 R C 2.146 178.392 176.300 -0.090 0.000 1.135 86 R CA 1.352 57.372 56.100 -0.134 0.000 0.967 86 R CB -0.398 29.840 30.300 -0.103 0.000 0.861 86 R HN 0.387 nan 8.270 nan 0.000 0.442 87 K N 0.374 120.731 120.400 -0.071 0.000 2.063 87 K HA -0.157 4.164 4.320 0.000 0.000 0.208 87 K C 1.528 178.112 176.600 -0.026 0.000 1.048 87 K CA 1.630 57.893 56.287 -0.040 0.000 0.928 87 K CB -0.009 32.476 32.500 -0.024 0.000 0.713 87 K HN 0.176 nan 8.250 nan 0.000 0.442 88 D N 0.020 120.430 120.400 0.017 0.000 2.224 88 D HA -0.085 4.555 4.640 0.000 0.000 0.205 88 D C 1.901 178.202 176.300 0.002 0.000 0.965 88 D CA 0.684 54.716 54.000 0.054 0.000 0.852 88 D CB 0.064 41.000 40.800 0.226 0.000 0.947 88 D HN -0.036 nan 8.370 nan 0.000 0.494 89 V N 0.865 120.756 119.914 -0.037 0.000 2.244 89 V HA -0.198 3.923 4.120 0.000 0.000 0.244 89 V C 2.719 178.714 176.094 -0.165 0.000 1.042 89 V CA 1.029 63.278 62.300 -0.085 0.000 1.006 89 V CB -0.525 31.240 31.823 -0.096 0.000 0.641 89 V HN 0.034 nan 8.190 nan 0.000 0.446 90 V N -0.189 119.620 119.914 -0.176 0.000 2.392 90 V HA -0.330 3.790 4.120 0.000 0.000 0.249 90 V C 2.452 178.406 176.094 -0.233 0.000 1.059 90 V CA 2.305 64.442 62.300 -0.272 0.000 1.051 90 V CB -0.733 30.999 31.823 -0.152 0.000 0.658 90 V HN 0.533 nan 8.190 nan 0.000 0.455 91 K N -0.653 119.668 120.400 -0.130 0.000 2.044 91 K HA -0.265 4.055 4.320 0.000 0.000 0.210 91 K C 2.343 178.868 176.600 -0.126 0.000 1.049 91 K CA 1.755 57.984 56.287 -0.096 0.000 0.927 91 K CB -0.099 32.364 32.500 -0.061 0.000 0.713 91 K HN 0.388 nan 8.250 nan 0.000 0.443 92 Q N 0.295 120.000 119.800 -0.159 0.000 2.123 92 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 92 Q C 2.209 178.043 176.000 -0.277 0.000 0.966 92 Q CA 0.940 56.630 55.803 -0.189 0.000 0.845 92 Q CB -0.048 28.578 28.738 -0.187 0.000 0.907 92 Q HN 0.389 nan 8.270 nan 0.000 0.439 93 L N -0.565 120.433 121.223 -0.374 0.000 2.083 93 L HA -0.112 4.228 4.340 0.000 0.000 0.209 93 L C 2.245 179.010 176.870 -0.175 0.000 1.083 93 L CA 1.292 55.882 54.840 -0.416 0.000 0.752 93 L CB -0.914 40.749 42.059 -0.661 0.000 0.899 93 L HN 0.234 nan 8.230 nan 0.000 0.433 94 G N -0.186 108.534 108.800 -0.133 0.000 2.509 94 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 94 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 94 G C 1.673 176.564 174.900 -0.014 0.000 1.124 94 G CA 0.176 45.291 45.100 0.025 0.000 0.776 94 G HN 0.353 nan 8.290 nan 0.000 0.547 95 R N -1.176 119.291 120.500 -0.056 0.000 2.397 95 R HA 0.177 4.517 4.340 0.000 0.000 0.241 95 R C 0.060 176.342 176.300 -0.030 0.000 0.914 95 R CA -0.329 55.747 56.100 -0.041 0.000 1.071 95 R CB 0.263 30.534 30.300 -0.049 0.000 1.116 95 R HN 0.226 nan 8.270 nan 0.000 0.524 96 C N 1.948 121.228 119.300 -0.034 0.000 2.227 96 C HA 0.157 4.618 4.460 0.000 0.000 0.333 96 C C 1.769 176.784 174.990 0.041 0.000 1.145 96 C CA -0.593 58.440 59.018 0.026 0.000 1.643 96 C CB 0.244 28.022 27.740 0.063 0.000 2.185 96 C HN 0.454 nan 8.230 nan 0.000 0.497 97 Q N 2.695 122.512 119.800 0.029 0.000 2.112 97 Q HA -0.214 4.127 4.340 0.000 0.000 0.206 97 Q C 2.059 178.065 176.000 0.009 0.000 0.987 97 Q CA 2.333 58.141 55.803 0.009 0.000 0.858 97 Q CB -0.028 28.711 28.738 0.001 0.000 0.905 97 Q HN 0.918 nan 8.270 nan 0.000 0.420 98 Q N -1.371 118.434 119.800 0.007 0.000 2.020 98 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 98 Q C 2.407 178.387 176.000 -0.033 0.000 0.982 98 Q CA 1.750 57.522 55.803 -0.052 0.000 0.838 98 Q CB -0.381 28.255 28.738 -0.170 0.000 0.899 98 Q HN 0.440 nan 8.270 nan 0.000 0.423 99 C N 0.429 119.756 119.300 0.044 0.000 2.413 99 C HA -0.152 4.309 4.460 0.000 0.000 0.276 99 C C 2.518 177.530 174.990 0.037 0.000 1.248 99 C CA 0.701 59.771 59.018 0.088 0.000 1.742 99 C CB -1.042 26.828 27.740 0.217 0.000 2.017 99 C HN 0.486 nan 8.230 nan 0.000 0.481 100 L N 0.921 122.156 121.223 0.019 0.000 2.131 100 L HA -0.107 4.233 4.340 0.000 0.000 0.210 100 L C 2.271 179.115 176.870 -0.043 0.000 1.092 100 L CA 1.617 56.438 54.840 -0.032 0.000 0.759 100 L CB -0.518 41.523 42.059 -0.031 0.000 0.903 100 L HN 0.523 nan 8.230 nan 0.000 0.435 101 I N -5.431 115.150 120.570 0.018 0.000 3.860 101 I HA 0.043 4.213 4.170 0.000 0.000 0.319 101 I C 1.667 177.884 176.117 0.166 0.000 1.279 101 I CA 0.433 61.789 61.300 0.094 0.000 1.220 101 I CB 0.021 38.062 38.000 0.069 0.000 1.027 101 I HN -0.065 nan 8.210 nan 0.000 0.428 102 T N 0.249 114.864 114.554 0.100 0.000 3.046 102 T HA 0.191 4.541 4.350 0.000 0.000 0.242 102 T C 0.820 175.608 174.700 0.147 0.000 1.018 102 T CA -0.070 62.098 62.100 0.113 0.000 1.131 102 T CB -0.187 68.697 68.868 0.027 0.000 0.904 102 T HN 0.219 nan 8.240 nan 0.000 0.459 103 N N 1.918 120.658 118.700 0.067 0.000 2.381 103 N HA 0.407 5.147 4.740 0.000 0.000 0.241 103 N C -0.125 175.410 175.510 0.041 0.000 1.279 103 N CA 0.003 53.074 53.050 0.036 0.000 0.896 103 N CB 0.307 38.786 38.487 -0.012 0.000 1.118 103 N HN 0.394 nan 8.380 nan 0.000 0.438 104 A N 0.306 123.160 122.820 0.056 0.000 2.286 104 A HA 0.381 4.702 4.320 0.000 0.000 0.286 104 A C 0.574 178.100 177.584 -0.096 0.000 1.097 104 A CA -0.448 51.648 52.037 0.098 0.000 0.821 104 A CB 0.361 19.433 19.000 0.120 0.000 1.076 104 A HN 0.545 nan 8.150 nan 0.000 0.490 105 S N -0.085 115.534 115.700 -0.135 0.000 2.585 105 S HA 0.252 4.722 4.470 0.000 0.000 0.273 105 S C 0.513 175.053 174.600 -0.100 0.000 1.339 105 S CA 0.011 58.071 58.200 -0.233 0.000 1.028 105 S CB 0.033 63.074 63.200 -0.264 0.000 0.906 105 S HN 0.873 nan 8.310 nan 0.000 0.528 106 N N 1.524 120.149 118.700 -0.125 0.000 2.365 106 N HA 0.282 5.022 4.740 0.000 0.000 0.257 106 N C -1.439 174.048 175.510 -0.037 0.000 1.287 106 N CA -0.507 52.510 53.050 -0.054 0.000 0.882 106 N CB 0.093 38.554 38.487 -0.044 0.000 1.250 106 N HN 0.272 nan 8.380 nan 0.000 0.507 107 K N 0.308 120.677 120.400 -0.051 0.000 2.378 107 K HA 0.766 5.086 4.320 0.000 0.000 0.252 107 K C -0.721 175.996 176.600 0.194 0.000 0.931 107 K CA -0.580 55.734 56.287 0.046 0.000 0.794 107 K CB 2.401 34.896 32.500 -0.009 0.000 1.181 107 K HN 0.249 nan 8.250 nan 0.000 0.425 108 A N 1.527 124.488 122.820 0.235 0.000 2.304 108 A HA 0.498 4.819 4.320 0.000 0.000 0.271 108 A C -0.203 177.573 177.584 0.321 0.000 1.091 108 A CA -0.410 51.770 52.037 0.239 0.000 0.812 108 A CB 0.445 19.530 19.000 0.141 0.000 1.056 108 A HN 0.679 nan 8.150 nan 0.000 0.489 109 S N -0.043 115.794 115.700 0.228 0.000 2.576 109 S HA 0.399 4.869 4.470 0.000 0.000 0.272 109 S C 1.022 175.581 174.600 -0.070 0.000 1.352 109 S CA 0.076 58.284 58.200 0.013 0.000 1.021 109 S CB 0.595 63.823 63.200 0.047 0.000 0.887 109 S HN 1.143 nan 8.310 nan 0.000 0.542 110 G N 1.822 110.498 108.800 -0.207 0.000 2.664 110 G HA2 0.340 4.300 3.960 0.000 0.000 0.242 110 G HA3 0.340 4.300 3.960 0.000 0.000 0.242 110 G C -2.576 172.287 174.900 -0.061 0.000 1.225 110 G CA -1.012 44.010 45.100 -0.129 0.000 0.849 110 G HN 0.451 nan 8.290 nan 0.000 0.581 111 P HA 0.133 nan 4.420 nan 0.000 0.271 111 P C 0.716 178.012 177.300 -0.007 0.000 1.216 111 P CA -0.133 62.961 63.100 -0.010 0.000 0.776 111 P CB 0.678 32.374 31.700 -0.007 0.000 0.881 112 I N -0.036 120.540 120.570 0.010 0.000 3.045 112 I HA 0.069 4.239 4.170 0.000 0.000 0.288 112 I C 0.086 176.210 176.117 0.012 0.000 1.238 112 I CA -0.163 61.150 61.300 0.021 0.000 1.396 112 I CB -0.331 37.686 38.000 0.029 0.000 1.355 112 I HN 0.131 nan 8.210 nan 0.000 0.601 113 L N 4.037 125.274 121.223 0.023 0.000 2.357 113 L HA 0.469 4.810 4.340 0.000 0.000 0.273 113 L C 0.146 177.030 176.870 0.022 0.000 1.080 113 L CA -0.701 54.154 54.840 0.025 0.000 0.803 113 L CB 0.755 42.835 42.059 0.036 0.000 1.174 113 L HN 0.569 nan 8.230 nan 0.000 0.443 114 R N 2.165 122.681 120.500 0.027 0.000 2.396 114 R HA 0.369 4.709 4.340 0.000 0.000 0.292 114 R C -2.496 173.889 176.300 0.142 0.000 1.240 114 R CA -2.109 53.998 56.100 0.012 0.000 1.270 114 R CB 0.372 30.600 30.300 -0.121 0.000 1.108 114 R HN 0.279 nan 8.270 nan 0.000 0.573 115 P HA -0.037 nan 4.420 nan 0.000 0.267 115 P C -0.241 177.168 177.300 0.181 0.000 1.200 115 P CA 0.111 63.286 63.100 0.127 0.000 0.772 115 P CB 0.627 32.387 31.700 0.100 0.000 0.855 116 D N 1.664 122.080 120.400 0.026 0.000 2.488 116 D HA -0.026 4.614 4.640 0.000 0.000 0.238 116 D C 0.738 177.034 176.300 -0.007 0.000 1.138 116 D CA 0.372 54.288 54.000 -0.141 0.000 0.873 116 D CB 0.377 41.079 40.800 -0.163 0.000 1.183 116 D HN 0.252 nan 8.370 nan 0.000 0.458 117 R N 3.201 123.695 120.500 -0.009 0.000 2.484 117 R HA 0.085 4.425 4.340 0.000 0.000 0.293 117 R C -2.200 174.121 176.300 0.035 0.000 1.023 117 R CA -0.999 55.140 56.100 0.064 0.000 1.037 117 R CB 0.157 30.505 30.300 0.080 0.000 0.951 117 R HN 0.109 nan 8.270 nan 0.000 0.418 118 P HA -0.093 nan 4.420 nan 0.000 0.263 118 P C -0.204 177.110 177.300 0.023 0.000 1.175 118 P CA 0.341 63.475 63.100 0.057 0.000 0.761 118 P CB 0.581 32.339 31.700 0.097 0.000 0.794 119 Q N 1.364 121.166 119.800 0.003 0.000 2.119 119 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 119 Q C 0.200 176.193 176.000 -0.013 0.000 0.972 119 Q CA 1.390 57.186 55.803 -0.011 0.000 0.847 119 Q CB 0.063 28.791 28.738 -0.017 0.000 0.903 119 Q HN 0.484 nan 8.270 nan 0.000 0.433 120 K N 0.269 120.665 120.400 -0.005 0.000 2.328 120 K HA 0.388 4.708 4.320 0.000 0.000 0.246 120 K C -2.693 173.892 176.600 -0.025 0.000 0.955 120 K CA -2.378 53.903 56.287 -0.010 0.000 0.817 120 K CB 1.763 34.270 32.500 0.012 0.000 1.208 120 K HN -0.239 nan 8.250 nan 0.000 0.432 121 P HA -0.016 nan 4.420 nan 0.000 0.265 121 P C -0.567 176.660 177.300 -0.121 0.000 1.187 121 P CA 0.464 63.411 63.100 -0.256 0.000 0.766 121 P CB 0.046 31.502 31.700 -0.407 0.000 0.820 122 F N -0.823 119.187 119.950 0.099 0.000 2.619 122 F HA -0.283 4.244 4.527 0.000 0.000 0.425 122 F C 1.386 177.071 175.800 -0.191 0.000 0.575 122 F CA 0.817 58.767 58.000 -0.083 0.000 1.289 122 F CB -1.952 36.984 39.000 -0.106 0.000 1.859 122 F HN 0.267 nan 8.300 nan 0.000 0.280 123 D N 0.758 121.174 120.400 0.027 0.000 2.092 123 D HA -0.074 4.567 4.640 0.000 0.000 0.193 123 D C 1.047 177.301 176.300 -0.077 0.000 0.994 123 D CA 1.720 55.706 54.000 -0.023 0.000 0.828 123 D CB 0.032 40.833 40.800 0.001 0.000 0.963 123 D HN 0.362 nan 8.370 nan 0.000 0.450 124 K N -0.328 120.054 120.400 -0.031 0.000 2.507 124 K HA 0.211 4.532 4.320 0.000 0.000 0.251 124 K C -1.493 175.178 176.600 0.119 0.000 0.943 124 K CA -0.544 55.695 56.287 -0.080 0.000 0.794 124 K CB 1.265 33.694 32.500 -0.118 0.000 1.188 124 K HN -0.283 nan 8.250 nan 0.000 0.428 125 F N 3.614 123.468 119.950 -0.159 0.000 2.404 125 F HA 0.448 4.975 4.527 0.000 0.000 0.339 125 F C -0.106 175.520 175.800 -0.291 0.000 1.105 125 F CA -1.056 56.894 58.000 -0.084 0.000 1.087 125 F CB 0.656 39.650 39.000 -0.010 0.000 1.143 125 F HN 0.333 nan 8.300 nan 0.000 0.491 126 F N 4.263 124.326 119.950 0.188 0.000 2.420 126 F HA 0.610 5.137 4.527 0.000 0.000 0.342 126 F C 0.339 176.143 175.800 0.007 0.000 1.113 126 F CA -0.813 57.234 58.000 0.079 0.000 1.059 126 F CB 1.220 40.227 39.000 0.012 0.000 1.128 126 F HN 0.267 nan 8.300 nan 0.000 0.475 127 I N -0.494 120.118 120.570 0.071 0.000 2.828 127 I HA 0.865 5.035 4.170 0.000 0.000 0.302 127 I C -1.645 174.392 176.117 -0.133 0.000 1.101 127 I CA -0.712 60.532 61.300 -0.094 0.000 1.031 127 I CB 2.540 40.390 38.000 -0.250 0.000 1.231 127 I HN 0.407 nan 8.210 nan 0.000 0.427 128 D N 1.660 122.023 120.400 -0.062 0.000 2.683 128 D HA 0.410 5.050 4.640 0.000 0.000 0.246 128 D C -2.040 174.269 176.300 0.015 0.000 1.238 128 D CA -0.330 53.740 54.000 0.116 0.000 0.759 128 D CB 1.722 42.594 40.800 0.119 0.000 1.349 128 D HN 0.556 nan 8.370 nan 0.000 0.426 129 Y N 0.517 120.969 120.300 0.253 0.000 2.387 129 Y HA 0.608 5.158 4.550 0.000 0.000 0.330 129 Y C 0.299 176.282 175.900 0.138 0.000 1.133 129 Y CA -0.548 57.659 58.100 0.179 0.000 1.152 129 Y CB 1.455 39.990 38.460 0.124 0.000 1.215 129 Y HN 0.189 nan 8.280 nan 0.000 0.466 130 I N 2.060 122.815 120.570 0.309 0.000 2.493 130 I HA 0.738 4.908 4.170 0.000 0.000 0.298 130 I C 0.293 176.512 176.117 0.171 0.000 0.998 130 I CA -0.232 61.159 61.300 0.151 0.000 1.137 130 I CB 1.689 39.693 38.000 0.007 0.000 1.310 130 I HN 0.811 nan 8.210 nan 0.000 0.445 131 G N 6.034 114.856 108.800 0.036 0.000 2.347 131 G HA2 0.028 3.988 3.960 0.000 0.000 0.341 131 G HA3 0.028 3.988 3.960 0.000 0.000 0.341 131 G C -3.140 171.655 174.900 -0.174 0.000 1.287 131 G CA -1.062 43.893 45.100 -0.241 0.000 0.984 131 G HN 0.424 nan 8.290 nan 0.000 0.526 132 P HA 0.437 nan 4.420 nan 0.000 0.267 132 P C 0.076 177.156 177.300 -0.366 0.000 1.205 132 P CA 0.018 62.667 63.100 -0.751 0.000 0.765 132 P CB 0.744 32.197 31.700 -0.411 0.000 0.828 133 L N 4.672 125.694 121.223 -0.335 0.000 2.416 133 L HA 0.454 4.794 4.340 0.000 0.000 0.263 133 L C -1.939 174.963 176.870 0.054 0.000 1.065 133 L CA -2.554 52.182 54.840 -0.174 0.000 0.798 133 L CB 0.257 42.066 42.059 -0.416 0.000 1.267 133 L HN 0.195 nan 8.230 nan 0.000 0.467 134 P HA 0.087 nan 4.420 nan 0.000 0.267 134 P C -2.504 174.992 177.300 0.327 0.000 1.200 134 P CA -0.814 62.406 63.100 0.199 0.000 0.772 134 P CB -0.293 31.526 31.700 0.198 0.000 0.855 135 P HA 0.040 nan 4.420 nan 0.000 0.264 135 P C -0.346 176.968 177.300 0.024 0.000 1.183 135 P CA 0.672 63.844 63.100 0.120 0.000 0.763 135 P CB 0.405 32.128 31.700 0.038 0.000 0.807 136 S N 2.495 118.106 115.700 -0.149 0.000 2.672 136 S HA 0.168 4.638 4.470 0.000 0.000 0.291 136 S C -0.358 174.059 174.600 -0.305 0.000 1.145 136 S CA -0.364 57.595 58.200 -0.402 0.000 1.013 136 S CB 0.236 62.781 63.200 -1.092 0.000 1.017 136 S HN 0.416 nan 8.310 nan 0.000 0.487 137 Q N 2.105 121.751 119.800 -0.257 0.000 2.436 137 Q HA -0.228 4.112 4.340 0.000 0.000 0.264 137 Q C 0.911 176.790 176.000 -0.201 0.000 1.093 137 Q CA 1.444 57.090 55.803 -0.262 0.000 0.994 137 Q CB -2.099 26.307 28.738 -0.554 0.000 1.434 137 Q HN 1.791 nan 8.270 nan 0.000 0.520 138 G N -1.478 107.222 108.800 -0.167 0.000 2.153 138 G HA2 -0.349 3.612 3.960 0.000 0.000 0.252 138 G HA3 -0.349 3.612 3.960 0.000 0.000 0.252 138 G C -0.288 174.435 174.900 -0.295 0.000 0.994 138 G CA 0.573 45.550 45.100 -0.205 0.000 0.698 138 G HN 0.373 nan 8.290 nan 0.000 0.521 139 Y N -1.395 118.877 120.300 -0.047 0.000 2.387 139 Y HA 0.691 5.242 4.550 0.001 0.000 0.330 139 Y C 1.398 177.486 175.900 0.314 0.000 1.133 139 Y CA -0.769 57.417 58.100 0.143 0.000 1.152 139 Y CB 1.551 40.122 38.460 0.185 0.000 1.215 139 Y HN -0.041 nan 8.280 nan 0.000 0.466 140 L N 1.013 122.579 121.223 0.571 0.000 2.902 140 L HA 0.280 4.620 4.340 0.000 0.000 0.254 140 L C -0.995 175.915 176.870 0.067 0.000 1.115 140 L CA 0.034 55.073 54.840 0.331 0.000 0.947 140 L CB 0.635 42.774 42.059 0.134 0.000 1.369 140 L HN 0.573 nan 8.230 nan 0.000 0.538 141 Y N -1.168 119.361 120.300 0.383 0.000 2.634 141 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 141 Y C -0.386 175.690 175.900 0.293 0.000 1.058 141 Y CA -1.037 57.201 58.100 0.230 0.000 1.081 141 Y CB 2.214 40.759 38.460 0.142 0.000 1.295 141 Y HN -0.485 nan 8.280 nan 0.000 0.487 142 V N 2.646 122.799 119.914 0.399 0.000 2.531 142 V HA 0.297 4.417 4.120 0.000 0.000 0.301 142 V C -1.059 175.210 176.094 0.292 0.000 1.034 142 V CA -0.768 61.706 62.300 0.290 0.000 0.865 142 V CB 1.834 33.676 31.823 0.032 0.000 0.995 142 V HN 0.508 nan 8.190 nan 0.000 0.424 143 L N 6.791 128.139 121.223 0.209 0.000 2.319 143 L HA 0.548 4.888 4.340 0.000 0.000 0.280 143 L C -0.335 176.542 176.870 0.012 0.000 1.099 143 L CA 0.546 55.299 54.840 -0.145 0.000 0.828 143 L CB 1.212 43.217 42.059 -0.091 0.000 1.150 143 L HN 0.466 nan 8.230 nan 0.000 0.442 144 V N 6.050 125.927 119.914 -0.061 0.000 2.417 144 V HA 0.531 4.651 4.120 0.000 0.000 0.291 144 V C -0.453 175.650 176.094 0.015 0.000 1.024 144 V CA -0.673 61.624 62.300 -0.004 0.000 0.861 144 V CB 1.777 33.588 31.823 -0.021 0.000 0.985 144 V HN 0.505 nan 8.190 nan 0.000 0.436 145 V N 5.463 125.423 119.914 0.076 0.000 2.444 145 V HA 0.536 4.656 4.120 0.000 0.000 0.294 145 V C -0.436 175.713 176.094 0.091 0.000 1.022 145 V CA -0.568 61.769 62.300 0.062 0.000 0.850 145 V CB 1.949 33.809 31.823 0.061 0.000 0.992 145 V HN 0.593 nan 8.190 nan 0.000 0.426 146 V N 3.385 123.333 119.914 0.056 0.000 2.444 146 V HA 0.362 4.483 4.120 0.000 0.000 0.294 146 V C -0.391 175.798 176.094 0.158 0.000 1.022 146 V CA -0.629 61.725 62.300 0.091 0.000 0.850 146 V CB 2.011 33.881 31.823 0.078 0.000 0.992 146 V HN 0.986 nan 8.190 nan 0.000 0.426 147 D N 3.686 124.191 120.400 0.175 0.000 2.348 147 D HA 0.343 4.983 4.640 0.000 0.000 0.253 147 D C 1.361 177.819 176.300 0.264 0.000 1.161 147 D CA 0.633 54.806 54.000 0.289 0.000 0.876 147 D CB 1.881 42.823 40.800 0.237 0.000 1.160 147 D HN 0.571 nan 8.370 nan 0.000 0.459 148 G N 3.586 112.604 108.800 0.363 0.000 2.432 148 G HA2 -0.252 3.709 3.960 0.000 0.000 0.219 148 G HA3 -0.252 3.709 3.960 0.000 0.000 0.219 148 G C 1.239 176.243 174.900 0.173 0.000 1.135 148 G CA 0.366 45.684 45.100 0.362 0.000 0.767 148 G HN 0.531 nan 8.290 nan 0.000 0.550 149 M N 1.548 121.216 119.600 0.112 0.000 2.216 149 M HA -0.018 4.462 4.480 0.000 0.000 0.264 149 M C 2.579 178.889 176.300 0.017 0.000 1.080 149 M CA 2.184 57.511 55.300 0.045 0.000 1.153 149 M CB -0.717 31.883 32.600 -0.000 0.000 1.356 149 M HN 0.346 nan 8.290 nan 0.000 0.432 150 T N -3.534 111.020 114.554 -0.000 0.000 3.040 150 T HA 0.284 4.634 4.350 0.000 0.000 0.252 150 T C 1.513 176.226 174.700 0.021 0.000 1.064 150 T CA 1.032 63.123 62.100 -0.015 0.000 1.110 150 T CB -0.112 68.709 68.868 -0.078 0.000 0.921 150 T HN 0.583 nan 8.240 nan 0.000 0.480 151 G N 1.038 109.858 108.800 0.035 0.000 2.184 151 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 151 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 151 G C -0.033 174.840 174.900 -0.044 0.000 0.975 151 G CA 0.051 45.152 45.100 0.001 0.000 0.642 151 G HN 0.651 nan 8.290 nan 0.000 0.536 152 F N 2.264 122.095 119.950 -0.198 0.000 2.602 152 F HA 0.455 4.982 4.527 0.000 0.000 0.367 152 F C 0.839 176.376 175.800 -0.437 0.000 1.126 152 F CA 1.575 59.356 58.000 -0.364 0.000 1.321 152 F CB 0.787 39.496 39.000 -0.486 0.000 1.094 152 F HN 0.054 nan 8.300 nan 0.000 0.594 153 T N 5.360 119.368 114.554 -0.909 0.000 2.893 153 T HA 0.294 4.644 4.350 0.000 0.000 0.293 153 T C -1.290 173.017 174.700 -0.655 0.000 1.027 153 T CA -0.564 61.226 62.100 -0.516 0.000 0.988 153 T CB 1.147 69.794 68.868 -0.368 0.000 1.043 153 T HN 0.459 nan 8.240 nan 0.000 0.461 154 W N 2.947 124.131 121.300 -0.192 0.000 2.702 154 W HA 0.610 5.270 4.660 0.000 0.000 0.331 154 W C -1.120 175.187 176.519 -0.353 0.000 1.049 154 W CA -0.877 56.320 57.345 -0.247 0.000 1.230 154 W CB 1.495 30.906 29.460 -0.082 0.000 1.408 154 W HN 0.305 nan 8.180 nan 0.000 0.492 155 L N 3.579 124.591 121.223 -0.352 0.000 2.341 155 L HA 0.497 4.837 4.340 0.000 0.000 0.278 155 L C -1.374 175.181 176.870 -0.524 0.000 1.005 155 L CA -1.042 53.617 54.840 -0.302 0.000 0.818 155 L CB 1.370 43.311 42.059 -0.198 0.000 1.259 155 L HN 0.276 nan 8.230 nan 0.000 0.418 156 Y N 3.064 123.411 120.300 0.078 0.000 2.346 156 Y HA 0.372 4.922 4.550 0.000 0.000 0.332 156 Y C -2.317 173.674 175.900 0.151 0.000 0.985 156 Y CA -2.547 55.608 58.100 0.092 0.000 1.112 156 Y CB 1.918 40.441 38.460 0.105 0.000 1.170 156 Y HN 0.359 nan 8.280 nan 0.000 0.447 157 P HA 0.175 nan 4.420 nan 0.000 0.281 157 P C -0.365 177.205 177.300 0.449 0.000 1.252 157 P CA -0.065 63.236 63.100 0.336 0.000 0.778 157 P CB 1.571 33.271 31.700 0.001 0.000 0.895 158 T N -0.761 114.190 114.554 0.660 0.000 2.906 158 T HA 0.385 4.735 4.350 0.000 0.000 0.295 158 T C 0.756 175.833 174.700 0.630 0.000 1.075 158 T CA -0.864 61.614 62.100 0.629 0.000 1.005 158 T CB 1.844 70.972 68.868 0.433 0.000 1.136 158 T HN 0.189 nan 8.240 nan 0.000 0.498 159 K N 0.302 120.910 120.400 0.346 0.000 2.418 159 K HA 0.488 4.809 4.320 0.000 0.000 0.195 159 K C 0.626 177.332 176.600 0.177 0.000 1.035 159 K CA 0.368 56.756 56.287 0.169 0.000 1.003 159 K CB 0.318 32.788 32.500 -0.050 0.000 0.793 159 K HN 0.786 nan 8.250 nan 0.000 0.494 160 A N 1.395 124.224 122.820 0.016 0.000 2.594 160 A HA 0.325 4.646 4.320 0.000 0.000 0.296 160 A C -2.806 174.329 177.584 -0.748 0.000 1.061 160 A CA -1.164 50.652 52.037 -0.369 0.000 0.689 160 A CB 1.176 20.036 19.000 -0.234 0.000 1.280 160 A HN -0.166 nan 8.150 nan 0.000 0.406 161 P HA 0.163 nan 4.420 nan 0.000 0.220 161 P C -0.036 176.715 177.300 -0.915 0.000 1.806 161 P CA 0.313 62.425 63.100 -1.646 0.000 0.976 161 P CB -0.397 30.371 31.700 -1.553 0.000 1.952 162 S N -0.914 114.460 115.700 -0.543 0.000 2.651 162 S HA 0.360 4.830 4.470 0.000 0.000 0.291 162 S C 1.329 175.810 174.600 -0.198 0.000 1.141 162 S CA -0.357 57.658 58.200 -0.308 0.000 1.027 162 S CB 0.779 63.856 63.200 -0.206 0.000 1.043 162 S HN 0.033 nan 8.310 nan 0.000 0.530 163 T N 2.107 116.560 114.554 -0.169 0.000 2.708 163 T HA -0.129 4.221 4.350 0.000 0.000 0.266 163 T C 2.209 176.873 174.700 -0.060 0.000 1.037 163 T CA 2.004 64.037 62.100 -0.113 0.000 1.146 163 T CB -0.795 68.055 68.868 -0.029 0.000 0.865 163 T HN 0.886 nan 8.240 nan 0.000 0.435 164 S N 1.986 117.658 115.700 -0.046 0.000 2.399 164 S HA 0.005 4.476 4.470 0.000 0.000 0.231 164 S C 2.390 176.975 174.600 -0.024 0.000 1.022 164 S CA 0.911 59.096 58.200 -0.025 0.000 0.983 164 S CB -0.577 62.616 63.200 -0.012 0.000 0.803 164 S HN 0.511 nan 8.310 nan 0.000 0.480 165 A N 1.767 124.578 122.820 -0.015 0.000 1.929 165 A HA 0.042 4.362 4.320 0.000 0.000 0.216 165 A C 2.387 179.987 177.584 0.027 0.000 1.176 165 A CA 1.735 53.794 52.037 0.036 0.000 0.628 165 A CB -1.449 17.599 19.000 0.079 0.000 0.816 165 A HN 0.552 nan 8.150 nan 0.000 0.444 166 T N -0.327 114.236 114.554 0.015 0.000 2.746 166 T HA -0.110 4.240 4.350 0.000 0.000 0.267 166 T C 1.862 176.445 174.700 -0.194 0.000 1.039 166 T CA 1.548 63.624 62.100 -0.039 0.000 1.142 166 T CB -0.389 68.435 68.868 -0.073 0.000 0.866 166 T HN 0.134 nan 8.240 nan 0.000 0.444 167 V N 1.560 121.337 119.914 -0.228 0.000 2.307 167 V HA -0.171 3.950 4.120 0.000 0.000 0.245 167 V C 2.520 178.476 176.094 -0.229 0.000 1.045 167 V CA 1.532 63.578 62.300 -0.423 0.000 1.024 167 V CB -0.459 31.173 31.823 -0.319 0.000 0.651 167 V HN 0.472 nan 8.190 nan 0.000 0.449 168 K N -0.035 120.300 120.400 -0.109 0.000 2.032 168 K HA -0.178 4.143 4.320 0.000 0.000 0.209 168 K C 2.411 178.934 176.600 -0.128 0.000 1.048 168 K CA 1.886 58.140 56.287 -0.054 0.000 0.927 168 K CB -0.392 32.107 32.500 -0.003 0.000 0.712 168 K HN 0.391 nan 8.250 nan 0.000 0.441 169 S N 1.502 117.061 115.700 -0.234 0.000 2.356 169 S HA -0.070 4.400 4.470 0.000 0.000 0.223 169 S C 1.987 176.257 174.600 -0.549 0.000 1.032 169 S CA 1.053 58.910 58.200 -0.571 0.000 1.005 169 S CB -0.211 62.603 63.200 -0.644 0.000 0.867 169 S HN 0.200 nan 8.310 nan 0.000 0.449 170 L N 1.654 122.689 121.223 -0.313 0.000 2.201 170 L HA -0.070 4.270 4.340 0.000 0.000 0.212 170 L C 2.026 178.965 176.870 0.115 0.000 1.105 170 L CA 0.629 55.407 54.840 -0.103 0.000 0.775 170 L CB -0.670 41.318 42.059 -0.119 0.000 0.913 170 L HN 0.251 nan 8.230 nan 0.000 0.440 171 N N -0.103 118.670 118.700 0.121 0.000 2.149 171 N HA -0.146 4.594 4.740 0.000 0.000 0.188 171 N C 1.860 177.420 175.510 0.084 0.000 1.019 171 N CA 1.090 54.252 53.050 0.186 0.000 0.857 171 N CB -0.312 38.276 38.487 0.170 0.000 0.997 171 N HN 0.113 nan 8.380 nan 0.000 0.426 172 V N 1.012 120.931 119.914 0.008 0.000 2.379 172 V HA -0.119 4.001 4.120 0.000 0.000 0.245 172 V C 2.230 178.370 176.094 0.076 0.000 1.044 172 V CA 0.866 63.196 62.300 0.049 0.000 1.036 172 V CB -0.410 31.455 31.823 0.070 0.000 0.664 172 V HN 0.208 nan 8.190 nan 0.000 0.453 173 L N 1.167 122.399 121.223 0.016 0.000 2.056 173 L HA -0.104 4.237 4.340 0.000 0.000 0.207 173 L C 2.563 179.412 176.870 -0.035 0.000 1.078 173 L CA 2.809 57.624 54.840 -0.041 0.000 0.749 173 L CB -1.258 40.694 42.059 -0.177 0.000 0.901 173 L HN 0.559 nan 8.230 nan 0.000 0.433 174 T N -4.313 110.260 114.554 0.032 0.000 3.085 174 T HA -0.034 4.316 4.350 0.000 0.000 0.263 174 T C 1.885 176.570 174.700 -0.026 0.000 1.127 174 T CA 0.944 63.053 62.100 0.015 0.000 1.103 174 T CB -0.654 68.251 68.868 0.062 0.000 0.921 174 T HN 0.313 nan 8.240 nan 0.000 0.510 175 S N 1.616 117.323 115.700 0.012 0.000 2.407 175 S HA -0.074 4.396 4.470 0.000 0.000 0.235 175 S C 1.770 176.367 174.600 -0.005 0.000 1.036 175 S CA 1.128 59.335 58.200 0.011 0.000 1.013 175 S CB -0.368 62.862 63.200 0.051 0.000 0.820 175 S HN 0.437 nan 8.310 nan 0.000 0.476 176 I N 0.429 120.999 120.570 0.000 0.000 2.400 176 I HA 0.261 4.431 4.170 0.000 0.000 0.248 176 I C 1.053 177.073 176.117 -0.161 0.000 1.109 176 I CA 0.378 61.683 61.300 0.007 0.000 1.425 176 I CB -1.448 36.645 38.000 0.156 0.000 1.094 176 I HN 0.233 nan 8.210 nan 0.000 0.425 177 A N 0.142 122.785 122.820 -0.295 0.000 2.608 177 A HA 0.627 4.947 4.320 0.000 0.000 0.292 177 A C -1.131 176.196 177.584 -0.429 0.000 1.066 177 A CA -0.496 51.196 52.037 -0.575 0.000 0.676 177 A CB 1.210 19.318 19.000 -1.487 0.000 1.277 177 A HN -0.036 nan 8.150 nan 0.000 0.413 178 I N 2.442 122.771 120.570 -0.403 0.000 2.377 178 I HA 0.427 4.598 4.170 0.000 0.000 0.293 178 I C -2.128 173.784 176.117 -0.340 0.000 0.987 178 I CA -1.685 59.432 61.300 -0.306 0.000 1.185 178 I CB 1.767 39.614 38.000 -0.254 0.000 1.341 178 I HN 0.512 nan 8.210 nan 0.000 0.455 179 P HA 0.363 nan 4.420 nan 0.000 0.282 179 P C -0.059 177.052 177.300 -0.316 0.000 1.259 179 P CA -0.612 62.190 63.100 -0.496 0.000 0.826 179 P CB 1.842 32.843 31.700 -1.164 0.000 1.064 180 K N 0.098 120.363 120.400 -0.224 0.000 2.001 180 K HA 0.053 4.374 4.320 0.000 0.000 0.208 180 K C 0.481 177.001 176.600 -0.134 0.000 1.048 180 K CA 1.171 57.370 56.287 -0.147 0.000 0.932 180 K CB -0.140 32.304 32.500 -0.092 0.000 0.715 180 K HN 0.256 nan 8.250 nan 0.000 0.437 181 V N 1.491 121.308 119.914 -0.160 0.000 2.735 181 V HA 0.350 4.471 4.120 0.000 0.000 0.310 181 V C -0.592 175.372 176.094 -0.216 0.000 1.061 181 V CA -0.809 61.403 62.300 -0.147 0.000 0.913 181 V CB 2.069 33.841 31.823 -0.085 0.000 1.005 181 V HN 0.110 nan 8.190 nan 0.000 0.428 182 I N 3.088 123.531 120.570 -0.211 0.000 2.378 182 I HA 0.417 4.587 4.170 0.000 0.000 0.291 182 I C -0.600 175.342 176.117 -0.292 0.000 0.992 182 I CA -0.474 60.730 61.300 -0.160 0.000 1.154 182 I CB 1.480 39.460 38.000 -0.034 0.000 1.315 182 I HN 0.732 nan 8.210 nan 0.000 0.448 183 H N 5.388 124.198 119.070 -0.433 0.000 2.467 183 H HA 0.603 5.160 4.556 0.000 0.000 0.326 183 H C -0.465 174.678 175.328 -0.309 0.000 1.094 183 H CA -0.236 55.547 56.048 -0.441 0.000 1.253 183 H CB 1.173 30.564 29.762 -0.617 0.000 1.439 183 H HN 0.644 nan 8.280 nan 0.000 0.479 184 S N 2.803 118.220 115.700 -0.472 0.000 2.651 184 S HA 0.338 4.809 4.470 0.000 0.000 0.279 184 S C -0.780 173.832 174.600 0.020 0.000 1.148 184 S CA -0.910 57.152 58.200 -0.231 0.000 0.837 184 S CB 1.613 64.421 63.200 -0.654 0.000 1.138 184 S HN 0.774 nan 8.310 nan 0.000 0.478 185 D N 0.132 120.672 120.400 0.234 0.000 2.398 185 D HA 0.193 4.833 4.640 0.000 0.000 0.264 185 D C 0.138 176.678 176.300 0.399 0.000 1.263 185 D CA -0.388 53.784 54.000 0.286 0.000 1.037 185 D CB -0.037 40.892 40.800 0.216 0.000 1.101 185 D HN 0.652 nan 8.370 nan 0.000 0.551 186 Q N -0.810 119.125 119.800 0.224 0.000 2.237 186 Q HA 0.285 4.626 4.340 0.000 0.000 0.252 186 Q C 0.358 176.388 176.000 0.051 0.000 0.877 186 Q CA -0.498 55.388 55.803 0.138 0.000 1.011 186 Q CB 0.652 29.392 28.738 0.004 0.000 1.118 186 Q HN 0.549 nan 8.270 nan 0.000 0.458 187 G N 0.169 109.020 108.800 0.084 0.000 2.484 187 G HA2 0.138 4.098 3.960 0.000 0.000 0.235 187 G HA3 0.138 4.098 3.960 0.000 0.000 0.235 187 G C 1.043 175.809 174.900 -0.223 0.000 1.282 187 G CA 0.241 45.260 45.100 -0.135 0.000 0.857 187 G HN 0.365 nan 8.290 nan 0.000 0.571 188 A N 2.539 125.225 122.820 -0.225 0.000 1.915 188 A HA -0.104 4.216 4.320 0.000 0.000 0.220 188 A C 2.842 180.266 177.584 -0.267 0.000 1.198 188 A CA 3.047 54.963 52.037 -0.201 0.000 0.647 188 A CB -0.964 17.927 19.000 -0.182 0.000 0.825 188 A HN 1.639 nan 8.150 nan 0.000 0.456 189 A N -1.691 120.837 122.820 -0.487 0.000 1.986 189 A HA -0.024 4.296 4.320 0.000 0.000 0.220 189 A C 1.738 179.028 177.584 -0.491 0.000 1.171 189 A CA 1.855 53.555 52.037 -0.561 0.000 0.640 189 A CB -0.641 17.902 19.000 -0.761 0.000 0.811 189 A HN 0.556 nan 8.150 nan 0.000 0.451 190 F N -0.536 119.303 119.950 -0.185 0.000 2.714 190 F HA 0.103 4.630 4.527 0.001 0.000 0.294 190 F C 2.305 178.287 175.800 0.303 0.000 1.120 190 F CA 1.058 58.961 58.000 -0.161 0.000 1.398 190 F CB -0.674 38.354 39.000 0.046 0.000 1.120 190 F HN 0.267 nan 8.300 nan 0.000 0.589 191 T N -3.126 111.572 114.554 0.241 0.000 3.040 191 T HA 0.114 4.464 4.350 0.000 0.000 0.250 191 T C 0.972 175.728 174.700 0.094 0.000 1.058 191 T CA 0.228 62.377 62.100 0.083 0.000 0.988 191 T CB -0.643 68.150 68.868 -0.125 0.000 0.993 191 T HN 0.103 nan 8.240 nan 0.000 0.519 192 S N 2.181 117.950 115.700 0.116 0.000 2.566 192 S HA 0.128 4.599 4.470 0.000 0.000 0.280 192 S C 1.537 176.245 174.600 0.179 0.000 1.343 192 S CA -0.021 58.243 58.200 0.106 0.000 1.036 192 S CB 0.940 64.189 63.200 0.082 0.000 0.866 192 S HN 0.484 nan 8.310 nan 0.000 0.526 193 S N 1.813 117.587 115.700 0.123 0.000 2.436 193 S HA -0.084 4.387 4.470 0.000 0.000 0.228 193 S C 1.692 176.384 174.600 0.152 0.000 1.014 193 S CA 0.898 59.174 58.200 0.126 0.000 0.950 193 S CB -1.279 61.968 63.200 0.078 0.000 0.784 193 S HN 0.815 nan 8.310 nan 0.000 0.504 194 T N 1.977 116.623 114.554 0.154 0.000 2.720 194 T HA -0.055 4.295 4.350 0.000 0.000 0.268 194 T C 1.237 176.100 174.700 0.273 0.000 1.037 194 T CA 1.501 63.706 62.100 0.176 0.000 1.144 194 T CB -0.548 68.406 68.868 0.143 0.000 0.864 194 T HN 0.450 nan 8.240 nan 0.000 0.444 195 F N 1.893 121.925 119.950 0.137 0.000 2.186 195 F HA 0.142 4.669 4.527 0.000 0.000 0.299 195 F C 2.395 178.360 175.800 0.275 0.000 1.090 195 F CA 0.480 58.594 58.000 0.190 0.000 1.307 195 F CB -0.673 38.434 39.000 0.178 0.000 1.019 195 F HN 0.137 nan 8.300 nan 0.000 0.489 196 A N -0.207 122.751 122.820 0.229 0.000 1.898 196 A HA -0.167 4.154 4.320 0.000 0.000 0.216 196 A C 2.135 179.754 177.584 0.058 0.000 1.181 196 A CA 1.693 53.803 52.037 0.122 0.000 0.620 196 A CB -0.797 18.298 19.000 0.158 0.000 0.819 196 A HN 0.469 nan 8.150 nan 0.000 0.442 197 E N -1.438 118.818 120.200 0.093 0.000 2.038 197 E HA -0.260 4.090 4.350 0.000 0.000 0.195 197 E C 1.727 178.349 176.600 0.038 0.000 1.000 197 E CA 1.543 57.980 56.400 0.061 0.000 0.803 197 E CB -0.301 29.450 29.700 0.086 0.000 0.750 197 E HN 0.832 nan 8.360 nan 0.000 0.448 198 W N 1.118 122.356 121.300 -0.103 0.000 2.325 198 W HA -0.260 4.400 4.660 0.000 0.000 0.299 198 W C 2.170 178.559 176.519 -0.217 0.000 1.215 198 W CA 2.118 59.381 57.345 -0.138 0.000 1.244 198 W CB -0.159 29.230 29.460 -0.119 0.000 1.140 198 W HN 0.063 nan 8.180 nan 0.000 0.523 199 A N 0.109 122.840 122.820 -0.149 0.000 1.898 199 A HA -0.137 4.183 4.320 0.000 0.000 0.214 199 A C 2.013 179.407 177.584 -0.316 0.000 1.183 199 A CA 1.706 53.542 52.037 -0.334 0.000 0.622 199 A CB -0.854 18.011 19.000 -0.224 0.000 0.824 199 A HN 0.352 nan 8.150 nan 0.000 0.444 200 K N -0.087 120.201 120.400 -0.186 0.000 2.057 200 K HA -0.169 4.152 4.320 0.000 0.000 0.206 200 K C 1.851 178.344 176.600 -0.178 0.000 1.050 200 K CA 1.526 57.731 56.287 -0.135 0.000 0.935 200 K CB -0.210 32.250 32.500 -0.066 0.000 0.715 200 K HN 0.558 nan 8.250 nan 0.000 0.439 201 E N -0.104 119.969 120.200 -0.210 0.000 2.208 201 E HA -0.227 4.123 4.350 0.000 0.000 0.202 201 E C 1.457 177.884 176.600 -0.288 0.000 1.014 201 E CA 1.438 57.699 56.400 -0.232 0.000 0.819 201 E CB 0.082 29.624 29.700 -0.263 0.000 0.735 201 E HN 0.253 nan 8.360 nan 0.000 0.469 202 R N -1.590 118.675 120.500 -0.393 0.000 2.472 202 R HA 0.158 4.498 4.340 0.000 0.000 0.279 202 R C 0.858 176.981 176.300 -0.294 0.000 0.953 202 R CA 0.440 56.304 56.100 -0.393 0.000 1.088 202 R CB 1.197 31.137 30.300 -0.601 0.000 1.197 202 R HN 0.183 nan 8.270 nan 0.000 0.536 203 G N 1.657 110.316 108.800 -0.235 0.000 2.168 203 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 203 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 203 G C 0.119 174.921 174.900 -0.163 0.000 0.997 203 G CA 0.036 45.035 45.100 -0.168 0.000 0.708 203 G HN 0.254 nan 8.290 nan 0.000 0.520 204 I N 0.653 121.096 120.570 -0.212 0.000 2.441 204 I HA 0.308 4.478 4.170 0.000 0.000 0.287 204 I C 0.793 176.853 176.117 -0.095 0.000 1.049 204 I CA -0.954 60.237 61.300 -0.181 0.000 1.381 204 I CB 0.844 38.698 38.000 -0.244 0.000 1.409 204 I HN 0.249 nan 8.210 nan 0.000 0.523 205 H N 6.979 125.956 119.070 -0.154 0.000 2.620 205 H HA 0.442 4.998 4.556 0.000 0.000 0.313 205 H C -0.959 174.277 175.328 -0.154 0.000 1.075 205 H CA -0.270 55.702 56.048 -0.126 0.000 1.397 205 H CB 0.707 30.407 29.762 -0.103 0.000 1.446 205 H HN 0.421 nan 8.280 nan 0.000 0.493 206 L N 4.890 125.725 121.223 -0.647 0.000 2.292 206 L HA 0.315 4.655 4.340 0.000 0.000 0.284 206 L C 0.200 176.464 176.870 -1.010 0.000 1.065 206 L CA -0.318 54.102 54.840 -0.700 0.000 0.806 206 L CB 1.083 42.887 42.059 -0.426 0.000 1.175 206 L HN 0.697 nan 8.230 nan 0.000 0.431 207 E N 3.277 122.920 120.200 -0.928 0.000 2.224 207 E HA 0.463 4.813 4.350 0.000 0.000 0.265 207 E C -1.716 174.355 176.600 -0.881 0.000 0.878 207 E CA -0.598 55.410 56.400 -0.653 0.000 0.759 207 E CB 1.428 30.934 29.700 -0.323 0.000 1.164 207 E HN 0.285 nan 8.360 nan 0.000 0.414 208 F N 1.635 121.404 119.950 -0.302 0.000 2.480 208 F HA 0.360 4.887 4.527 0.000 0.000 0.329 208 F C 0.666 176.339 175.800 -0.213 0.000 1.091 208 F CA -0.674 57.150 58.000 -0.293 0.000 0.972 208 F CB 2.106 41.052 39.000 -0.091 0.000 1.150 208 F HN 0.283 nan 8.300 nan 0.000 0.467 209 S N 0.665 116.391 115.700 0.042 0.000 2.579 209 S HA 0.183 4.653 4.470 0.000 0.000 0.275 209 S C 0.039 174.783 174.600 0.240 0.000 1.345 209 S CA -0.752 57.612 58.200 0.274 0.000 1.031 209 S CB 0.402 63.830 63.200 0.381 0.000 0.892 209 S HN 0.716 nan 8.310 nan 0.000 0.529 210 T N 2.014 116.709 114.554 0.235 0.000 2.937 210 T HA 0.187 4.537 4.350 0.000 0.000 0.316 210 T C -2.491 172.335 174.700 0.210 0.000 1.079 210 T CA -1.256 60.953 62.100 0.182 0.000 1.131 210 T CB -0.323 68.617 68.868 0.121 0.000 1.000 210 T HN 0.327 nan 8.240 nan 0.000 0.549 211 P HA 0.068 nan 4.420 nan 0.000 0.271 211 P C -0.409 177.085 177.300 0.324 0.000 1.218 211 P CA -0.303 62.926 63.100 0.215 0.000 0.780 211 P CB -0.140 31.714 31.700 0.257 0.000 0.901 212 Y N -0.632 119.758 120.300 0.150 0.000 3.037 212 Y HA -0.243 4.307 4.550 0.000 0.000 0.204 212 Y C 0.694 176.718 175.900 0.207 0.000 1.275 212 Y CA 1.178 59.362 58.100 0.140 0.000 1.066 212 Y CB -2.303 36.212 38.460 0.093 0.000 1.305 212 Y HN 0.584 nan 8.280 nan 0.000 0.499 213 H N 0.546 119.713 119.070 0.162 0.000 2.696 213 H HA 0.158 4.714 4.556 0.000 0.000 0.221 213 H C -2.278 173.123 175.328 0.121 0.000 1.399 213 H CA -1.305 54.830 56.048 0.144 0.000 1.408 213 H CB 1.348 31.201 29.762 0.151 0.000 1.853 213 H HN 0.043 nan 8.280 nan 0.000 0.546 214 P HA -0.108 nan 4.420 nan 0.000 0.226 214 P C 1.105 178.337 177.300 -0.113 0.000 1.153 214 P CA 0.623 63.707 63.100 -0.026 0.000 0.777 214 P CB 0.483 32.180 31.700 -0.005 0.000 0.794 215 Q N 0.192 119.804 119.800 -0.314 0.000 2.173 215 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 215 Q C 2.452 178.372 176.000 -0.134 0.000 0.989 215 Q CA 2.150 57.783 55.803 -0.284 0.000 0.872 215 Q CB -1.070 27.395 28.738 -0.455 0.000 0.909 215 Q HN 0.229 nan 8.270 nan 0.000 0.420 216 S N -0.260 115.429 115.700 -0.018 0.000 2.382 216 S HA -0.071 4.399 4.470 0.000 0.000 0.228 216 S C 1.436 176.071 174.600 0.058 0.000 1.027 216 S CA 1.044 59.343 58.200 0.166 0.000 0.991 216 S CB -0.083 63.357 63.200 0.400 0.000 0.823 216 S HN 0.230 nan 8.310 nan 0.000 0.469 217 S N 0.934 116.686 115.700 0.087 0.000 2.685 217 S HA 0.231 4.701 4.470 0.000 0.000 0.240 217 S C 1.701 176.211 174.600 -0.150 0.000 0.967 217 S CA -0.023 58.208 58.200 0.051 0.000 1.009 217 S CB -0.006 63.327 63.200 0.222 0.000 0.776 217 S HN 0.599 nan 8.310 nan 0.000 0.467 218 G N 2.401 111.067 108.800 -0.223 0.000 2.475 218 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 218 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 218 G C 1.619 176.358 174.900 -0.269 0.000 1.125 218 G CA 0.686 45.657 45.100 -0.214 0.000 0.755 218 G HN 0.382 nan 8.290 nan 0.000 0.565 219 K N -0.165 119.944 120.400 -0.485 0.000 2.009 219 K HA -0.063 4.257 4.320 0.000 0.000 0.210 219 K C 2.550 179.012 176.600 -0.231 0.000 1.049 219 K CA 1.445 57.466 56.287 -0.443 0.000 0.929 219 K CB -0.773 31.234 32.500 -0.823 0.000 0.714 219 K HN 0.271 nan 8.250 nan 0.000 0.440 220 V N 1.571 121.385 119.914 -0.167 0.000 2.591 220 V HA -0.131 3.989 4.120 0.000 0.000 0.249 220 V C 1.971 178.038 176.094 -0.044 0.000 1.053 220 V CA 1.468 63.746 62.300 -0.036 0.000 1.068 220 V CB -0.076 31.787 31.823 0.067 0.000 0.689 220 V HN 0.234 nan 8.190 nan 0.000 0.462 221 E N 0.537 120.704 120.200 -0.055 0.000 2.051 221 E HA -0.255 4.095 4.350 0.000 0.000 0.192 221 E C 2.339 178.906 176.600 -0.056 0.000 0.991 221 E CA 1.522 57.898 56.400 -0.040 0.000 0.799 221 E CB -0.464 29.211 29.700 -0.042 0.000 0.748 221 E HN 0.447 nan 8.360 nan 0.000 0.449 222 R N 1.669 122.121 120.500 -0.079 0.000 2.120 222 R HA -0.135 4.205 4.340 0.000 0.000 0.234 222 R C 2.002 178.259 176.300 -0.071 0.000 1.123 222 R CA 1.670 57.725 56.100 -0.075 0.000 0.975 222 R CB -0.271 29.977 30.300 -0.087 0.000 0.866 222 R HN -0.072 nan 8.270 nan 0.000 0.446 223 K N 0.198 120.552 120.400 -0.076 0.000 2.103 223 K HA 0.025 4.345 4.320 0.000 0.000 0.204 223 K C 1.548 178.104 176.600 -0.073 0.000 1.052 223 K CA 1.374 57.613 56.287 -0.079 0.000 0.945 223 K CB -0.223 32.227 32.500 -0.083 0.000 0.722 223 K HN 0.175 nan 8.250 nan 0.000 0.443 224 N N 0.301 118.966 118.700 -0.059 0.000 2.037 224 N HA -0.214 4.526 4.740 0.000 0.000 0.196 224 N C 1.729 177.201 175.510 -0.062 0.000 1.034 224 N CA 1.622 54.639 53.050 -0.055 0.000 0.861 224 N CB -0.945 37.523 38.487 -0.033 0.000 1.039 224 N HN 0.237 nan 8.380 nan 0.000 0.427 225 S N 0.947 116.613 115.700 -0.056 0.000 2.377 225 S HA -0.194 4.277 4.470 0.000 0.000 0.224 225 S C 1.335 175.899 174.600 -0.060 0.000 1.042 225 S CA 1.718 59.885 58.200 -0.054 0.000 1.086 225 S CB -0.481 62.690 63.200 -0.048 0.000 0.995 225 S HN 0.224 nan 8.310 nan 0.000 0.428 226 D N 0.985 121.347 120.400 -0.064 0.000 2.149 226 D HA -0.118 4.523 4.640 0.000 0.000 0.194 226 D C 1.900 178.155 176.300 -0.076 0.000 1.001 226 D CA 1.415 55.374 54.000 -0.069 0.000 0.849 226 D CB -0.479 40.276 40.800 -0.076 0.000 0.939 226 D HN 0.499 nan 8.370 nan 0.000 0.449 227 I N 0.694 121.213 120.570 -0.084 0.000 2.113 227 I HA -0.252 3.918 4.170 0.000 0.000 0.238 227 I C 2.414 178.478 176.117 -0.089 0.000 1.070 227 I CA 1.145 62.389 61.300 -0.093 0.000 1.332 227 I CB -0.133 37.806 38.000 -0.102 0.000 1.044 227 I HN -0.090 nan 8.210 nan 0.000 0.402 228 K N 0.290 120.635 120.400 -0.092 0.000 2.063 228 K HA -0.238 4.082 4.320 0.000 0.000 0.208 228 K C 2.279 178.839 176.600 -0.066 0.000 1.048 228 K CA 1.436 57.668 56.287 -0.092 0.000 0.928 228 K CB -0.216 32.231 32.500 -0.089 0.000 0.713 228 K HN 0.177 nan 8.250 nan 0.000 0.442 229 R N 0.820 121.285 120.500 -0.058 0.000 2.083 229 R HA -0.168 4.172 4.340 0.000 0.000 0.237 229 R C 2.270 178.545 176.300 -0.042 0.000 1.137 229 R CA 1.320 57.392 56.100 -0.046 0.000 0.951 229 R CB -0.265 30.008 30.300 -0.046 0.000 0.851 229 R HN 0.092 nan 8.270 nan 0.000 0.434 230 L N 0.824 122.018 121.223 -0.048 0.000 2.027 230 L HA -0.070 4.271 4.340 0.000 0.000 0.206 230 L C 1.998 178.851 176.870 -0.028 0.000 1.074 230 L CA 1.545 56.360 54.840 -0.041 0.000 0.745 230 L CB -0.480 41.548 42.059 -0.052 0.000 0.898 230 L HN 0.258 nan 8.230 nan 0.000 0.433 231 L N -1.103 120.101 121.223 -0.030 0.000 2.013 231 L HA -0.284 4.056 4.340 0.000 0.000 0.212 231 L C 2.372 179.244 176.870 0.004 0.000 1.073 231 L CA 1.960 56.797 54.840 -0.005 0.000 0.753 231 L CB -1.091 40.954 42.059 -0.022 0.000 0.890 231 L HN 0.300 nan 8.230 nan 0.000 0.432 232 T N -0.256 114.289 114.554 -0.014 0.000 2.607 232 T HA -0.251 4.099 4.350 0.000 0.000 0.267 232 T C 1.863 176.563 174.700 -0.001 0.000 1.049 232 T CA 1.662 63.758 62.100 -0.007 0.000 1.162 232 T CB -0.174 68.683 68.868 -0.019 0.000 0.863 232 T HN 0.307 nan 8.240 nan 0.000 0.424 233 K N 0.720 121.115 120.400 -0.009 0.000 2.063 233 K HA -0.023 4.297 4.320 0.000 0.000 0.208 233 K C 2.268 178.868 176.600 0.000 0.000 1.048 233 K CA 1.114 57.397 56.287 -0.008 0.000 0.928 233 K CB -0.397 32.094 32.500 -0.015 0.000 0.713 233 K HN 0.317 nan 8.250 nan 0.000 0.442 234 L N 0.589 121.814 121.223 0.004 0.000 2.217 234 L HA -0.110 4.231 4.340 0.000 0.000 0.211 234 L C 1.917 178.801 176.870 0.023 0.000 1.107 234 L CA 0.795 55.642 54.840 0.012 0.000 0.783 234 L CB -0.145 41.922 42.059 0.015 0.000 0.919 234 L HN 0.181 nan 8.230 nan 0.000 0.442 235 L N -0.962 120.279 121.223 0.030 0.000 2.607 235 L HA 0.110 4.451 4.340 0.000 0.000 0.228 235 L C 0.582 177.470 176.870 0.029 0.000 1.123 235 L CA -0.437 54.427 54.840 0.041 0.000 0.890 235 L CB 0.501 42.598 42.059 0.063 0.000 1.103 235 L HN -0.098 nan 8.230 nan 0.000 0.468 236 V N 1.737 121.662 119.914 0.018 0.000 2.539 236 V HA 0.020 4.140 4.120 0.000 0.000 0.300 236 V C 1.493 177.595 176.094 0.013 0.000 1.019 236 V CA 1.483 63.791 62.300 0.013 0.000 1.160 236 V CB 0.099 31.926 31.823 0.006 0.000 0.901 236 V HN 0.700 nan 8.190 nan 0.000 0.481 237 G N 4.741 113.549 108.800 0.013 0.000 2.184 237 G HA2 -0.258 3.703 3.960 0.000 0.000 0.264 237 G HA3 -0.258 3.703 3.960 0.000 0.000 0.264 237 G C 0.303 175.212 174.900 0.015 0.000 0.975 237 G CA 0.479 45.586 45.100 0.012 0.000 0.642 237 G HN 0.651 nan 8.290 nan 0.000 0.536 238 R N 0.349 120.861 120.500 0.021 0.000 2.873 238 R HA 0.586 4.926 4.340 0.000 0.000 0.264 238 R C -2.299 174.019 176.300 0.030 0.000 1.026 238 R CA -1.724 54.390 56.100 0.023 0.000 1.002 238 R CB 1.204 31.520 30.300 0.026 0.000 1.174 238 R HN 0.125 nan 8.270 nan 0.000 0.488 239 P HA 0.007 nan 4.420 nan 0.000 0.272 239 P C -0.093 177.241 177.300 0.056 0.000 1.230 239 P CA -0.187 62.935 63.100 0.036 0.000 0.788 239 P CB 0.401 32.115 31.700 0.024 0.000 0.949 240 T N -3.004 111.598 114.554 0.080 0.000 4.309 240 T HA 0.326 4.676 4.350 0.000 0.000 0.242 240 T C 0.654 175.448 174.700 0.158 0.000 1.142 240 T CA -0.603 61.584 62.100 0.144 0.000 1.042 240 T CB -1.399 67.578 68.868 0.181 0.000 1.366 240 T HN 0.537 nan 8.240 nan 0.000 0.942 241 K N 2.950 123.398 120.400 0.080 0.000 2.180 241 K HA 0.319 4.640 4.320 0.000 0.000 0.250 241 K C 0.877 177.492 176.600 0.026 0.000 1.135 241 K CA -0.877 55.401 56.287 -0.015 0.000 1.037 241 K CB -0.924 31.565 32.500 -0.018 0.000 1.624 241 K HN 0.901 nan 8.250 nan 0.000 0.382 242 W N 0.058 121.406 121.300 0.079 0.000 2.737 242 W HA -0.059 4.601 4.660 0.001 0.000 0.262 242 W C 1.290 177.849 176.519 0.068 0.000 1.282 242 W CA 0.213 57.592 57.345 0.056 0.000 1.386 242 W CB -0.403 29.079 29.460 0.036 0.000 1.099 242 W HN 0.646 nan 8.180 nan 0.000 0.621 243 Y N 3.277 123.238 120.300 -0.565 0.000 2.040 243 Y HA -0.333 4.218 4.550 0.001 0.000 0.275 243 Y C 2.004 177.830 175.900 -0.122 0.000 1.171 243 Y CA 2.766 60.598 58.100 -0.447 0.000 1.123 243 Y CB -0.731 37.374 38.460 -0.592 0.000 0.963 243 Y HN -0.218 nan 8.280 nan 0.000 0.493 244 D N 0.003 120.433 120.400 0.051 0.000 2.351 244 D HA -0.130 4.510 4.640 0.000 0.000 0.216 244 D C 1.925 178.206 176.300 -0.031 0.000 0.968 244 D CA 1.106 55.110 54.000 0.008 0.000 0.899 244 D CB -0.178 40.664 40.800 0.070 0.000 0.907 244 D HN 0.455 nan 8.370 nan 0.000 0.514 245 L N -0.360 120.870 121.223 0.012 0.000 2.416 245 L HA 0.074 4.414 4.340 0.000 0.000 0.216 245 L C 2.262 179.126 176.870 -0.009 0.000 1.098 245 L CA -0.004 54.850 54.840 0.023 0.000 0.840 245 L CB 0.052 42.156 42.059 0.075 0.000 0.981 245 L HN 0.022 nan 8.230 nan 0.000 0.462 246 L N 0.482 121.695 121.223 -0.018 0.000 1.997 246 L HA -0.226 4.114 4.340 0.000 0.000 0.216 246 L C -0.108 176.697 176.870 -0.109 0.000 1.074 246 L CA 1.986 56.795 54.840 -0.052 0.000 0.763 246 L CB -1.925 40.090 42.059 -0.074 0.000 0.890 246 L HN 0.240 nan 8.230 nan 0.000 0.434 247 P HA -0.151 nan 4.420 nan 0.000 0.215 247 P C 1.943 179.185 177.300 -0.095 0.000 1.157 247 P CA 1.311 64.343 63.100 -0.113 0.000 0.874 247 P CB -0.021 31.624 31.700 -0.092 0.000 0.790 248 V N -0.589 119.282 119.914 -0.072 0.000 2.332 248 V HA -0.221 3.899 4.120 0.000 0.000 0.248 248 V C 2.469 178.517 176.094 -0.078 0.000 1.055 248 V CA 1.853 64.116 62.300 -0.061 0.000 1.038 248 V CB -1.416 30.385 31.823 -0.036 0.000 0.651 248 V HN -0.026 nan 8.190 nan 0.000 0.450 249 V N -0.407 119.459 119.914 -0.080 0.000 2.261 249 V HA -0.353 3.768 4.120 0.000 0.000 0.246 249 V C 2.457 178.462 176.094 -0.148 0.000 1.047 249 V CA 2.403 64.645 62.300 -0.096 0.000 1.015 249 V CB -0.735 31.041 31.823 -0.078 0.000 0.642 249 V HN 0.613 nan 8.190 nan 0.000 0.446 250 Q N -0.539 119.155 119.800 -0.178 0.000 2.028 250 Q HA -0.336 4.004 4.340 0.000 0.000 0.213 250 Q C 2.260 178.087 176.000 -0.287 0.000 1.017 250 Q CA 2.869 58.514 55.803 -0.263 0.000 0.875 250 Q CB -0.366 28.214 28.738 -0.263 0.000 0.962 250 Q HN 0.520 nan 8.270 nan 0.000 0.413 251 L N 0.307 121.408 121.223 -0.203 0.000 2.046 251 L HA -0.113 4.227 4.340 0.000 0.000 0.208 251 L C 2.263 179.035 176.870 -0.163 0.000 1.077 251 L CA 2.271 57.008 54.840 -0.171 0.000 0.747 251 L CB -0.869 41.128 42.059 -0.103 0.000 0.896 251 L HN 0.338 nan 8.230 nan 0.000 0.432 252 A N -0.536 122.203 122.820 -0.135 0.000 1.883 252 A HA -0.189 4.131 4.320 0.000 0.000 0.217 252 A C 2.262 179.764 177.584 -0.137 0.000 1.186 252 A CA 2.150 54.119 52.037 -0.112 0.000 0.624 252 A CB -0.910 18.039 19.000 -0.086 0.000 0.822 252 A HN 0.500 nan 8.150 nan 0.000 0.444 253 L N -0.567 120.553 121.223 -0.171 0.000 2.072 253 L HA -0.141 4.199 4.340 0.000 0.000 0.205 253 L C 2.041 178.777 176.870 -0.224 0.000 1.079 253 L CA 1.061 55.791 54.840 -0.182 0.000 0.752 253 L CB -0.670 41.274 42.059 -0.191 0.000 0.906 253 L HN 0.353 nan 8.230 nan 0.000 0.436 254 N N 0.323 118.826 118.700 -0.328 0.000 2.443 254 N HA -0.144 4.596 4.740 0.000 0.000 0.184 254 N C 1.016 176.428 175.510 -0.162 0.000 1.037 254 N CA 0.909 53.724 53.050 -0.392 0.000 0.896 254 N CB -0.190 37.836 38.487 -0.768 0.000 0.959 254 N HN 0.392 nan 8.380 nan 0.000 0.442 255 N N -0.305 118.300 118.700 -0.158 0.000 2.204 255 N HA 0.057 4.797 4.740 0.000 0.000 0.219 255 N C -0.508 174.900 175.510 -0.169 0.000 1.151 255 N CA 0.124 53.087 53.050 -0.145 0.000 0.867 255 N CB 0.909 39.303 38.487 -0.154 0.000 1.043 255 N HN -0.016 nan 8.380 nan 0.000 0.516 256 T N 0.730 115.195 114.554 -0.148 0.000 2.845 256 T HA 0.280 4.630 4.350 0.000 0.000 0.288 256 T C -0.169 174.466 174.700 -0.108 0.000 0.980 256 T CA -0.156 61.885 62.100 -0.100 0.000 1.071 256 T CB 0.842 69.668 68.868 -0.070 0.000 0.941 256 T HN -0.027 nan 8.240 nan 0.000 0.487 257 Y N 1.665 121.946 120.300 -0.031 0.000 2.346 257 Y HA 0.278 4.828 4.550 0.001 0.000 0.330 257 Y C 1.146 177.028 175.900 -0.031 0.000 1.178 257 Y CA 0.059 58.145 58.100 -0.023 0.000 1.331 257 Y CB 0.848 39.278 38.460 -0.050 0.000 1.253 257 Y HN 0.518 nan 8.280 nan 0.000 0.529 258 S N 5.278 121.065 115.700 0.145 0.000 2.404 258 S HA 0.279 4.749 4.470 0.000 0.000 0.309 258 S C -1.873 172.765 174.600 0.063 0.000 1.076 258 S CA -1.689 56.557 58.200 0.077 0.000 1.095 258 S CB 0.687 63.926 63.200 0.065 0.000 0.972 258 S HN 0.412 nan 8.310 nan 0.000 0.484 259 P HA -0.113 nan 4.420 nan 0.000 0.218 259 P C 1.446 178.705 177.300 -0.067 0.000 1.146 259 P CA 0.527 63.603 63.100 -0.040 0.000 0.813 259 P CB 0.142 31.806 31.700 -0.059 0.000 0.778 260 V N -1.127 118.745 119.914 -0.069 0.000 2.548 260 V HA -0.124 3.996 4.120 0.000 0.000 0.249 260 V C 1.961 178.026 176.094 -0.047 0.000 1.055 260 V CA 1.492 63.715 62.300 -0.128 0.000 1.065 260 V CB -0.682 31.006 31.823 -0.225 0.000 0.681 260 V HN 0.013 nan 8.190 nan 0.000 0.462 261 L N -0.837 120.412 121.223 0.042 0.000 2.253 261 L HA 0.195 4.535 4.340 0.000 0.000 0.205 261 L C 1.366 178.268 176.870 0.054 0.000 1.078 261 L CA 0.506 55.434 54.840 0.147 0.000 0.805 261 L CB -0.123 42.077 42.059 0.234 0.000 0.963 261 L HN 0.170 nan 8.230 nan 0.000 0.459 262 K N -1.235 119.140 120.400 -0.042 0.000 3.379 262 K HA -0.190 4.130 4.320 0.000 0.000 0.300 262 K C -1.179 175.204 176.600 -0.361 0.000 1.302 262 K CA 0.860 57.005 56.287 -0.237 0.000 0.877 262 K CB -2.307 29.936 32.500 -0.428 0.000 1.343 262 K HN 0.261 nan 8.250 nan 0.000 0.488 263 Y N -0.127 120.337 120.300 0.273 0.000 2.581 263 Y HA 0.398 4.948 4.550 0.000 0.000 0.345 263 Y C 0.965 176.830 175.900 -0.059 0.000 1.036 263 Y CA -0.623 57.568 58.100 0.151 0.000 1.042 263 Y CB 1.601 40.115 38.460 0.090 0.000 1.289 263 Y HN 0.087 nan 8.280 nan 0.000 0.471 264 T N -1.827 112.673 114.554 -0.089 0.000 2.934 264 T HA 0.350 4.700 4.350 0.000 0.000 0.283 264 T C -2.342 172.376 174.700 0.030 0.000 1.005 264 T CA -2.285 59.720 62.100 -0.159 0.000 1.041 264 T CB 1.871 70.553 68.868 -0.310 0.000 1.042 264 T HN 0.265 nan 8.240 nan 0.000 0.505 265 P HA -0.139 nan 4.420 nan 0.000 0.216 265 P C 1.278 178.717 177.300 0.231 0.000 1.150 265 P CA 1.381 64.535 63.100 0.090 0.000 0.837 265 P CB -0.151 31.550 31.700 0.003 0.000 0.786 266 H N -0.193 119.019 119.070 0.236 0.000 2.352 266 H HA -0.147 4.410 4.556 0.000 0.000 0.299 266 H C 2.006 177.455 175.328 0.202 0.000 1.097 266 H CA 1.881 58.145 56.048 0.359 0.000 1.311 266 H CB -0.356 29.628 29.762 0.371 0.000 1.377 266 H HN 0.095 nan 8.280 nan 0.000 0.504 267 Q N -0.062 119.880 119.800 0.237 0.000 2.124 267 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 267 Q C 2.451 178.437 176.000 -0.022 0.000 0.977 267 Q CA 1.603 57.490 55.803 0.141 0.000 0.850 267 Q CB 0.025 28.885 28.738 0.202 0.000 0.901 267 Q HN 0.521 nan 8.270 nan 0.000 0.429 268 L N -0.136 121.054 121.223 -0.054 0.000 2.201 268 L HA -0.144 4.196 4.340 0.000 0.000 0.212 268 L C 2.112 178.851 176.870 -0.218 0.000 1.105 268 L CA 0.283 55.039 54.840 -0.141 0.000 0.775 268 L CB -0.193 41.811 42.059 -0.091 0.000 0.913 268 L HN 0.252 nan 8.230 nan 0.000 0.440 269 L N -1.380 119.640 121.223 -0.337 0.000 2.162 269 L HA 0.016 4.357 4.340 0.000 0.000 0.205 269 L C 1.656 178.116 176.870 -0.684 0.000 1.086 269 L CA 1.803 56.247 54.840 -0.660 0.000 0.778 269 L CB -0.088 41.271 42.059 -1.167 0.000 0.928 269 L HN 0.048 nan 8.230 nan 0.000 0.446 270 F N -1.628 118.148 119.950 -0.290 0.000 2.752 270 F HA 0.389 4.916 4.527 0.000 0.000 0.310 270 F C 1.819 177.532 175.800 -0.144 0.000 1.097 270 F CA 0.333 58.182 58.000 -0.250 0.000 1.238 270 F CB 0.201 38.954 39.000 -0.413 0.000 1.061 270 F HN 0.048 nan 8.300 nan 0.000 0.591 271 G N 2.012 110.834 108.800 0.037 0.000 2.189 271 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 271 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 271 G C 0.017 174.973 174.900 0.092 0.000 0.975 271 G CA 0.591 45.714 45.100 0.038 0.000 0.644 271 G HN 0.413 nan 8.290 nan 0.000 0.537 272 I N -0.163 120.488 120.570 0.135 0.000 2.722 272 I HA 0.393 4.563 4.170 0.000 0.000 0.292 272 I C -1.376 174.910 176.117 0.280 0.000 1.267 272 I CA -1.049 60.347 61.300 0.160 0.000 1.036 272 I CB 1.535 39.599 38.000 0.106 0.000 1.281 272 I HN -0.087 nan 8.210 nan 0.000 0.423 273 D N 4.998 125.563 120.400 0.274 0.000 2.414 273 D HA 0.203 4.843 4.640 0.000 0.000 0.242 273 D C 0.260 176.671 176.300 0.185 0.000 1.129 273 D CA 0.346 54.506 54.000 0.267 0.000 0.885 273 D CB 1.427 42.295 40.800 0.113 0.000 1.198 273 D HN 0.597 nan 8.370 nan 0.000 0.437 274 S N 1.901 117.642 115.700 0.068 0.000 2.598 274 S HA 0.070 4.540 4.470 0.000 0.000 0.267 274 S C 0.526 175.096 174.600 -0.049 0.000 1.189 274 S CA -0.696 57.495 58.200 -0.014 0.000 1.010 274 S CB 0.366 63.535 63.200 -0.052 0.000 1.084 274 S HN 0.368 nan 8.310 nan 0.000 0.541 275 N N 1.709 120.381 118.700 -0.046 0.000 3.050 275 N HA 0.213 4.954 4.740 0.000 0.000 0.289 275 N C -0.444 175.039 175.510 -0.045 0.000 1.209 275 N CA -0.090 52.938 53.050 -0.037 0.000 1.154 275 N CB -0.859 37.611 38.487 -0.028 0.000 1.444 275 N HN 0.753 nan 8.380 nan 0.000 0.529 276 T N -0.955 113.568 114.554 -0.052 0.000 2.930 276 T HA 0.617 4.968 4.350 0.000 0.000 0.290 276 T C -2.687 172.018 174.700 0.008 0.000 1.052 276 T CA -2.118 59.959 62.100 -0.038 0.000 1.017 276 T CB 1.255 70.076 68.868 -0.078 0.000 1.137 276 T HN 0.001 nan 8.240 nan 0.000 0.511 277 P HA 0.240 nan 4.420 nan 0.000 0.265 277 P C -0.171 177.293 177.300 0.274 0.000 1.187 277 P CA 0.075 63.242 63.100 0.112 0.000 0.766 277 P CB -0.332 31.508 31.700 0.234 0.000 0.820 278 F N -1.521 118.434 119.950 0.008 0.000 3.100 278 F HA -0.260 4.268 4.527 0.000 0.000 0.283 278 F C 0.989 176.816 175.800 0.045 0.000 0.900 278 F CA 0.291 58.308 58.000 0.028 0.000 1.010 278 F CB -2.169 36.855 39.000 0.040 0.000 1.029 278 F HN 0.321 nan 8.300 nan 0.000 0.637 279 A N 0.991 123.884 122.820 0.122 0.000 2.567 279 A HA 0.120 4.441 4.320 0.000 0.000 0.240 279 A C 0.792 178.448 177.584 0.119 0.000 1.053 279 A CA 0.113 52.209 52.037 0.097 0.000 0.755 279 A CB 0.125 19.149 19.000 0.041 0.000 0.978 279 A HN 0.461 nan 8.150 nan 0.000 0.507 280 N N 2.029 120.819 118.700 0.151 0.000 2.497 280 N HA 0.029 4.769 4.740 0.000 0.000 0.268 280 N C 0.285 175.863 175.510 0.113 0.000 1.171 280 N CA 0.163 53.305 53.050 0.154 0.000 0.948 280 N CB 0.666 39.279 38.487 0.209 0.000 1.069 280 N HN 0.702 nan 8.380 nan 0.000 0.460 281 Q N 1.779 121.633 119.800 0.089 0.000 2.194 281 Q HA 0.050 4.390 4.340 0.000 0.000 0.214 281 Q C -0.129 175.909 176.000 0.063 0.000 0.838 281 Q CA -0.243 55.600 55.803 0.065 0.000 0.972 281 Q CB 0.567 29.332 28.738 0.044 0.000 1.131 281 Q HN 0.591 nan 8.270 nan 0.000 0.498 282 D N 1.145 121.591 120.400 0.077 0.000 2.265 282 D HA -0.110 4.530 4.640 0.000 0.000 0.208 282 D C 1.516 177.855 176.300 0.065 0.000 0.977 282 D CA 1.518 55.560 54.000 0.070 0.000 0.871 282 D CB 0.098 40.948 40.800 0.084 0.000 0.925 282 D HN 0.318 nan 8.370 nan 0.000 0.485 283 T N -2.138 112.457 114.554 0.069 0.000 3.174 283 T HA 0.156 4.507 4.350 0.000 0.000 0.269 283 T C 1.518 176.247 174.700 0.047 0.000 1.017 283 T CA -0.400 61.736 62.100 0.059 0.000 0.899 283 T CB 0.036 68.944 68.868 0.066 0.000 1.077 283 T HN -0.145 nan 8.240 nan 0.000 0.552 284 L N 2.026 123.275 121.223 0.043 0.000 2.127 284 L HA -0.013 4.327 4.340 0.000 0.000 0.211 284 L C 1.564 178.450 176.870 0.027 0.000 1.089 284 L CA 1.747 56.607 54.840 0.034 0.000 0.757 284 L CB -0.477 41.599 42.059 0.029 0.000 0.899 284 L HN 0.262 nan 8.230 nan 0.000 0.434 285 D N -1.332 119.084 120.400 0.027 0.000 2.354 285 D HA 0.118 4.758 4.640 0.000 0.000 0.209 285 D C 0.789 177.103 176.300 0.023 0.000 1.015 285 D CA 0.143 54.157 54.000 0.023 0.000 0.867 285 D CB 0.244 41.056 40.800 0.021 0.000 0.933 285 D HN 0.230 nan 8.370 nan 0.000 0.520 286 L N 1.251 122.490 121.223 0.027 0.000 2.436 286 L HA 0.181 4.521 4.340 0.000 0.000 0.265 286 L C 1.275 178.159 176.870 0.024 0.000 1.168 286 L CA -0.451 54.405 54.840 0.026 0.000 0.815 286 L CB 0.680 42.758 42.059 0.031 0.000 1.109 286 L HN -0.066 nan 8.230 nan 0.000 0.462 287 T N -1.558 113.009 114.554 0.021 0.000 2.828 287 T HA 0.104 4.454 4.350 0.000 0.000 0.290 287 T C 1.032 175.745 174.700 0.022 0.000 1.019 287 T CA -0.608 61.504 62.100 0.019 0.000 1.031 287 T CB 1.223 70.101 68.868 0.016 0.000 1.001 287 T HN 0.578 nan 8.240 nan 0.000 0.531 288 R N 0.664 121.177 120.500 0.021 0.000 2.117 288 R HA -0.131 4.209 4.340 0.000 0.000 0.243 288 R C 2.235 178.549 176.300 0.023 0.000 1.143 288 R CA 2.192 58.306 56.100 0.024 0.000 0.968 288 R CB -1.096 29.217 30.300 0.023 0.000 0.863 288 R HN 0.948 nan 8.270 nan 0.000 0.444 289 E N -0.075 120.136 120.200 0.018 0.000 2.072 289 E HA -0.181 4.169 4.350 0.000 0.000 0.191 289 E C 1.652 178.262 176.600 0.016 0.000 0.985 289 E CA 1.517 57.926 56.400 0.015 0.000 0.801 289 E CB 0.011 29.719 29.700 0.013 0.000 0.750 289 E HN 0.515 nan 8.360 nan 0.000 0.452 290 E N 0.272 120.482 120.200 0.017 0.000 2.153 290 E HA -0.205 4.145 4.350 0.000 0.000 0.194 290 E C 1.985 178.598 176.600 0.022 0.000 0.988 290 E CA 0.921 57.332 56.400 0.019 0.000 0.811 290 E CB -0.002 29.710 29.700 0.020 0.000 0.746 290 E HN 0.285 nan 8.360 nan 0.000 0.466 291 E N 0.656 120.871 120.200 0.025 0.000 2.047 291 E HA -0.152 4.199 4.350 0.000 0.000 0.191 291 E C 1.926 178.539 176.600 0.022 0.000 0.987 291 E CA 0.674 57.092 56.400 0.030 0.000 0.799 291 E CB 0.062 29.784 29.700 0.036 0.000 0.752 291 E HN 0.219 nan 8.360 nan 0.000 0.449 292 L N 0.274 121.508 121.223 0.018 0.000 2.362 292 L HA -0.096 4.244 4.340 0.000 0.000 0.219 292 L C 2.493 179.365 176.870 0.002 0.000 1.134 292 L CA 0.347 55.193 54.840 0.010 0.000 0.807 292 L CB -0.166 41.901 42.059 0.014 0.000 0.927 292 L HN 0.118 nan 8.230 nan 0.000 0.447 293 S N 0.321 116.025 115.700 0.007 0.000 2.356 293 S HA -0.111 4.360 4.470 0.000 0.000 0.219 293 S C 1.870 176.472 174.600 0.002 0.000 1.036 293 S CA 0.673 58.876 58.200 0.005 0.000 0.965 293 S CB -0.095 63.111 63.200 0.009 0.000 0.864 293 S HN 0.308 nan 8.310 nan 0.000 0.471 294 L N 1.881 123.109 121.223 0.009 0.000 2.079 294 L HA 0.009 4.349 4.340 0.000 0.000 0.210 294 L C 2.131 178.993 176.870 -0.013 0.000 1.081 294 L CA 1.685 56.531 54.840 0.011 0.000 0.752 294 L CB -0.842 41.234 42.059 0.029 0.000 0.896 294 L HN 0.462 nan 8.230 nan 0.000 0.433 295 L N -0.351 120.858 121.223 -0.024 0.000 1.989 295 L HA -0.278 4.062 4.340 0.000 0.000 0.211 295 L C 2.521 179.349 176.870 -0.069 0.000 1.071 295 L CA 2.002 56.805 54.840 -0.063 0.000 0.749 295 L CB -0.781 41.248 42.059 -0.049 0.000 0.890 295 L HN 0.434 nan 8.230 nan 0.000 0.431 296 Q N -0.910 118.865 119.800 -0.041 0.000 2.152 296 Q HA -0.296 4.045 4.340 0.000 0.000 0.206 296 Q C 2.158 178.138 176.000 -0.034 0.000 0.985 296 Q CA 1.923 57.705 55.803 -0.036 0.000 0.863 296 Q CB -0.186 28.540 28.738 -0.020 0.000 0.904 296 Q HN 0.562 nan 8.270 nan 0.000 0.422 297 E N 0.930 121.115 120.200 -0.025 0.000 2.047 297 E HA -0.142 4.208 4.350 0.000 0.000 0.191 297 E C 1.656 178.244 176.600 -0.020 0.000 0.987 297 E CA 1.100 57.492 56.400 -0.012 0.000 0.799 297 E CB -0.239 29.463 29.700 0.004 0.000 0.752 297 E HN 0.343 nan 8.360 nan 0.000 0.449 298 I N 0.313 120.851 120.570 -0.054 0.000 2.208 298 I HA -0.312 3.858 4.170 0.000 0.000 0.245 298 I C 2.567 178.620 176.117 -0.107 0.000 1.097 298 I CA 1.408 62.644 61.300 -0.107 0.000 1.363 298 I CB -0.238 37.578 38.000 -0.308 0.000 1.051 298 I HN 0.085 nan 8.210 nan 0.000 0.413 299 R N 0.034 120.470 120.500 -0.107 0.000 2.120 299 R HA -0.142 4.198 4.340 0.000 0.000 0.234 299 R C 2.293 178.571 176.300 -0.037 0.000 1.123 299 R CA 1.982 58.033 56.100 -0.082 0.000 0.975 299 R CB -0.494 29.759 30.300 -0.078 0.000 0.866 299 R HN 0.527 nan 8.270 nan 0.000 0.446 300 T N -2.432 112.106 114.554 -0.026 0.000 3.067 300 T HA -0.016 4.334 4.350 0.000 0.000 0.257 300 T C 1.609 176.312 174.700 0.005 0.000 1.105 300 T CA 0.803 62.895 62.100 -0.014 0.000 1.104 300 T CB 0.165 69.024 68.868 -0.014 0.000 0.925 300 T HN 0.166 nan 8.240 nan 0.000 0.498 301 S N 0.713 116.426 115.700 0.022 0.000 2.582 301 S HA 0.398 4.868 4.470 0.000 0.000 0.234 301 S C 0.339 174.995 174.600 0.094 0.000 0.961 301 S CA -0.840 57.391 58.200 0.052 0.000 0.953 301 S CB -0.834 62.402 63.200 0.061 0.000 0.800 301 S HN 0.474 nan 8.310 nan 0.000 0.471 302 L N 2.601 123.880 121.223 0.093 0.000 2.426 302 L HA 0.291 4.631 4.340 0.000 0.000 0.271 302 L C 0.558 177.535 176.870 0.177 0.000 1.169 302 L CA -0.975 53.958 54.840 0.155 0.000 0.836 302 L CB 0.129 42.267 42.059 0.133 0.000 1.112 302 L HN 0.418 nan 8.230 nan 0.000 0.465 303 Y N 3.805 124.164 120.300 0.099 0.000 2.895 303 Y HA -0.116 4.434 4.550 0.000 0.000 0.334 303 Y C -0.106 175.866 175.900 0.120 0.000 1.261 303 Y CA 0.395 58.547 58.100 0.088 0.000 1.560 303 Y CB -0.066 38.427 38.460 0.055 0.000 1.253 303 Y HN 0.434 nan 8.280 nan 0.000 0.582 304 H N 8.781 127.423 119.070 -0.712 0.000 2.727 304 H HA 0.350 4.906 4.556 0.000 0.000 0.330 304 H C -2.540 172.248 175.328 -0.899 0.000 0.986 304 H CA -2.284 53.352 56.048 -0.687 0.000 1.251 304 H CB 1.715 31.305 29.762 -0.286 0.000 1.493 304 H HN 0.627 nan 8.280 nan 0.000 0.515 305 P HA 0.035 nan 4.420 nan 0.000 0.272 305 P C -0.626 176.424 177.300 -0.417 0.000 1.223 305 P CA -0.286 62.432 63.100 -0.636 0.000 0.784 305 P CB 1.155 32.653 31.700 -0.337 0.000 0.923 306 S N -0.525 115.077 115.700 -0.164 0.000 2.568 306 S HA 0.330 4.801 4.470 0.000 0.000 0.302 306 S C -0.015 174.560 174.600 -0.041 0.000 1.082 306 S CA -0.749 57.409 58.200 -0.070 0.000 1.009 306 S CB 0.999 64.190 63.200 -0.015 0.000 1.069 306 S HN 0.541 nan 8.310 nan 0.000 0.500 307 T N 3.917 118.460 114.554 -0.018 0.000 2.765 307 T HA 0.173 4.524 4.350 0.000 0.000 0.275 307 T C -1.833 172.865 174.700 -0.004 0.000 1.007 307 T CA -0.560 61.534 62.100 -0.009 0.000 1.175 307 T CB -0.625 68.243 68.868 0.000 0.000 0.993 307 T HN 0.636 nan 8.240 nan 0.000 0.510 308 P HA 0.388 nan 4.420 nan 0.000 0.275 308 P C -2.714 174.590 177.300 0.005 0.000 1.266 308 P CA -1.642 61.460 63.100 0.004 0.000 0.793 308 P CB -0.592 31.111 31.700 0.006 0.000 1.074 309 P HA 0.174 nan 4.420 nan 0.000 0.271 309 P C -0.348 176.957 177.300 0.009 0.000 1.218 309 P CA -0.090 63.016 63.100 0.008 0.000 0.780 309 P CB 0.058 31.764 31.700 0.011 0.000 0.901 310 A N 2.716 125.541 122.820 0.007 0.000 2.483 310 A HA 0.368 4.688 4.320 0.000 0.000 0.238 310 A C 0.797 178.392 177.584 0.017 0.000 1.070 310 A CA 0.017 52.058 52.037 0.008 0.000 0.770 310 A CB -0.513 18.489 19.000 0.003 0.000 1.008 310 A HN 0.643 nan 8.150 nan 0.000 0.497 311 S N 1.061 116.776 115.700 0.025 0.000 2.603 311 S HA 0.253 4.723 4.470 0.000 0.000 0.268 311 S C 1.117 175.738 174.600 0.035 0.000 1.317 311 S CA 0.030 58.250 58.200 0.033 0.000 1.012 311 S CB 0.930 64.156 63.200 0.044 0.000 0.926 311 S HN 1.507 nan 8.310 nan 0.000 0.539 312 S N 1.065 116.785 115.700 0.034 0.000 2.547 312 S HA 0.030 4.501 4.470 0.000 0.000 0.235 312 S C 0.902 175.527 174.600 0.041 0.000 0.980 312 S CA 0.171 58.390 58.200 0.032 0.000 0.941 312 S CB -0.534 62.682 63.200 0.027 0.000 0.763 312 S HN 0.782 nan 8.310 nan 0.000 0.532 313 R N 1.637 122.169 120.500 0.054 0.000 2.661 313 R HA 0.219 4.559 4.340 0.000 0.000 0.429 313 R C -0.416 175.951 176.300 0.112 0.000 1.044 313 R CA 0.054 56.196 56.100 0.069 0.000 1.065 313 R CB 0.835 31.168 30.300 0.055 0.000 1.377 313 R HN 0.505 nan 8.270 nan 0.000 0.600 314 S N 0.606 116.370 115.700 0.106 0.000 2.603 314 S HA 0.437 4.907 4.470 0.000 0.000 0.268 314 S C 0.057 174.775 174.600 0.196 0.000 1.317 314 S CA -0.680 57.600 58.200 0.135 0.000 1.012 314 S CB 1.014 64.238 63.200 0.039 0.000 0.926 314 S HN 0.412 nan 8.310 nan 0.000 0.539 315 W N -0.195 121.106 121.300 0.002 0.000 2.844 315 W HA 0.745 5.405 4.660 0.000 0.000 0.340 315 W C -1.401 175.119 176.519 0.003 0.000 1.093 315 W CA -1.150 56.193 57.345 -0.005 0.000 1.212 315 W CB 0.870 30.319 29.460 -0.018 0.000 1.422 315 W HN 0.565 nan 8.180 nan 0.000 0.515 316 S N 3.719 119.374 115.700 -0.075 0.000 2.500 316 S HA 0.562 5.032 4.470 0.000 0.000 0.301 316 S C -2.329 172.199 174.600 -0.120 0.000 1.092 316 S CA -1.063 56.957 58.200 -0.299 0.000 1.030 316 S CB 2.020 65.113 63.200 -0.179 0.000 1.031 316 S HN 0.243 nan 8.310 nan 0.000 0.483 317 P HA 0.284 nan 4.420 nan 0.000 0.271 317 P C -1.139 176.185 177.300 0.040 0.000 1.216 317 P CA -0.241 62.860 63.100 0.002 0.000 0.771 317 P CB 0.619 32.272 31.700 -0.079 0.000 0.864 318 V N 3.758 123.730 119.914 0.097 0.000 2.735 318 V HA 0.144 4.265 4.120 0.000 0.000 0.310 318 V C 0.308 176.439 176.094 0.063 0.000 1.061 318 V CA -1.015 61.323 62.300 0.064 0.000 0.913 318 V CB 2.442 34.304 31.823 0.065 0.000 1.005 318 V HN 0.308 nan 8.190 nan 0.000 0.428 319 V N 4.094 124.034 119.914 0.044 0.000 2.644 319 V HA 0.338 4.458 4.120 0.000 0.000 0.305 319 V C 1.544 177.663 176.094 0.042 0.000 1.053 319 V CA 1.604 63.929 62.300 0.042 0.000 1.186 319 V CB 0.028 31.870 31.823 0.031 0.000 0.895 319 V HN 1.400 nan 8.190 nan 0.000 0.490 320 G N 2.817 111.643 108.800 0.044 0.000 2.179 320 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 320 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 320 G C 0.325 175.249 174.900 0.041 0.000 0.977 320 G CA 0.482 45.605 45.100 0.038 0.000 0.641 320 G HN 0.857 nan 8.290 nan 0.000 0.533 321 Q N 0.282 120.114 119.800 0.054 0.000 2.352 321 Q HA 0.525 4.865 4.340 0.000 0.000 0.260 321 Q C 0.549 176.575 176.000 0.044 0.000 0.976 321 Q CA -0.482 55.353 55.803 0.054 0.000 0.881 321 Q CB 0.286 29.078 28.738 0.090 0.000 1.235 321 Q HN 0.418 nan 8.270 nan 0.000 0.419 322 L N 4.943 126.174 121.223 0.014 0.000 2.360 322 L HA 0.307 4.647 4.340 0.000 0.000 0.276 322 L C -0.144 176.706 176.870 -0.034 0.000 1.121 322 L CA -0.438 54.399 54.840 -0.005 0.000 0.845 322 L CB 0.567 42.611 42.059 -0.025 0.000 1.143 322 L HN 0.526 nan 8.230 nan 0.000 0.452 323 V N 1.238 121.145 119.914 -0.011 0.000 3.159 323 V HA 0.618 4.738 4.120 0.000 0.000 0.308 323 V C -1.015 175.079 176.094 0.001 0.000 1.190 323 V CA -0.902 61.377 62.300 -0.036 0.000 1.037 323 V CB 2.193 34.066 31.823 0.084 0.000 1.060 323 V HN 0.785 nan 8.190 nan 0.000 0.437 324 Q N 0.496 120.295 119.800 -0.002 0.000 2.372 324 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 324 Q C -1.181 175.021 176.000 0.337 0.000 1.078 324 Q CA -0.516 55.366 55.803 0.132 0.000 0.806 324 Q CB 3.189 31.965 28.738 0.063 0.000 1.332 324 Q HN 0.886 nan 8.270 nan 0.000 0.435 325 E N 2.010 122.442 120.200 0.386 0.000 2.283 325 E HA 0.143 4.493 4.350 0.000 0.000 0.278 325 E C -0.648 176.188 176.600 0.393 0.000 1.027 325 E CA -0.467 56.178 56.400 0.409 0.000 0.843 325 E CB 1.021 30.929 29.700 0.348 0.000 1.062 325 E HN 0.345 nan 8.360 nan 0.000 0.401 326 R N 3.233 123.807 120.500 0.123 0.000 2.537 326 R HA 0.075 4.415 4.340 0.000 0.000 0.280 326 R C -0.737 175.324 176.300 -0.399 0.000 1.058 326 R CA -0.399 55.384 56.100 -0.528 0.000 1.057 326 R CB 0.547 30.456 30.300 -0.651 0.000 0.973 326 R HN 0.301 nan 8.270 nan 0.000 0.438 327 V N 4.915 124.445 119.914 -0.641 0.000 2.637 327 V HA 0.037 4.157 4.120 0.000 0.000 0.296 327 V C 1.253 177.086 176.094 -0.435 0.000 1.046 327 V CA 0.690 62.621 62.300 -0.615 0.000 1.066 327 V CB 1.071 32.527 31.823 -0.613 0.000 0.968 327 V HN 1.061 nan 8.190 nan 0.000 0.483 328 A N 4.741 127.334 122.820 -0.378 0.000 1.850 328 A HA 0.263 4.583 4.320 0.000 0.000 0.212 328 A C 1.675 178.975 177.584 -0.473 0.000 1.208 328 A CA 1.243 52.927 52.037 -0.588 0.000 0.609 328 A CB -0.175 18.272 19.000 -0.921 0.000 0.860 328 A HN 0.990 nan 8.150 nan 0.000 0.448 329 R N 1.305 121.616 120.500 -0.316 0.000 2.724 329 R HA 0.540 4.881 4.340 0.000 0.000 0.284 329 R C -2.862 173.350 176.300 -0.147 0.000 1.481 329 R CA -1.440 54.545 56.100 -0.191 0.000 1.652 329 R CB -1.064 29.171 30.300 -0.108 0.000 1.175 329 R HN 0.534 nan 8.270 nan 0.000 0.613 330 P HA 0.388 nan 4.420 nan 0.000 0.271 330 P C -0.061 177.181 177.300 -0.097 0.000 1.220 330 P CA -0.089 62.922 63.100 -0.149 0.000 0.768 330 P CB 1.602 33.191 31.700 -0.185 0.000 0.848 331 A N 3.000 125.776 122.820 -0.073 0.000 2.386 331 A HA 0.236 4.556 4.320 0.000 0.000 0.246 331 A C 0.759 178.315 177.584 -0.046 0.000 1.089 331 A CA -0.253 51.754 52.037 -0.049 0.000 0.790 331 A CB -0.263 18.716 19.000 -0.035 0.000 1.042 331 A HN 0.566 nan 8.150 nan 0.000 0.497 332 S N -0.505 115.175 115.700 -0.034 0.000 2.552 332 S HA 0.223 4.693 4.470 0.000 0.000 0.289 332 S C 0.781 175.365 174.600 -0.028 0.000 1.304 332 S CA 0.466 58.648 58.200 -0.029 0.000 1.063 332 S CB -0.827 62.361 63.200 -0.020 0.000 0.848 332 S HN 1.113 nan 8.310 nan 0.000 0.499 333 L N 1.970 123.177 121.223 -0.027 0.000 4.001 333 L HA -0.222 4.118 4.340 0.000 0.000 0.413 333 L C 0.251 177.103 176.870 -0.029 0.000 1.185 333 L CA 0.480 55.305 54.840 -0.025 0.000 0.963 333 L CB -1.299 40.750 42.059 -0.018 0.000 1.976 333 L HN 0.558 nan 8.230 nan 0.000 0.939 334 R N -0.167 120.310 120.500 -0.040 0.000 2.778 334 R HA 0.617 4.957 4.340 0.000 0.000 0.277 334 R C -2.129 174.138 176.300 -0.056 0.000 0.977 334 R CA -2.104 53.969 56.100 -0.044 0.000 0.950 334 R CB 0.670 30.941 30.300 -0.048 0.000 1.165 334 R HN -0.232 nan 8.270 nan 0.000 0.474 335 P HA 0.141 nan 4.420 nan 0.000 0.268 335 P C 0.299 177.536 177.300 -0.106 0.000 1.208 335 P CA -0.168 62.911 63.100 -0.034 0.000 0.777 335 P CB 0.666 32.364 31.700 -0.003 0.000 0.875 336 R N 0.236 120.665 120.500 -0.117 0.000 2.300 336 R HA 0.172 4.512 4.340 0.000 0.000 0.199 336 R C -0.419 175.475 176.300 -0.676 0.000 0.920 336 R CA 0.329 56.200 56.100 -0.381 0.000 1.046 336 R CB -0.145 29.923 30.300 -0.386 0.000 0.984 336 R HN 0.547 nan 8.270 nan 0.000 0.493 337 W N 0.068 121.277 121.300 -0.152 0.000 2.702 337 W HA 0.374 5.034 4.660 0.001 0.000 0.331 337 W C 0.283 176.710 176.519 -0.154 0.000 1.049 337 W CA -0.856 56.399 57.345 -0.149 0.000 1.230 337 W CB 0.722 30.134 29.460 -0.080 0.000 1.408 337 W HN -0.044 nan 8.180 nan 0.000 0.492 338 H N 1.418 120.598 119.070 0.183 0.000 2.730 338 H HA 0.146 4.702 4.556 0.000 0.000 0.376 338 H C 0.313 175.693 175.328 0.086 0.000 1.299 338 H CA 0.080 56.191 56.048 0.104 0.000 1.447 338 H CB 0.657 30.477 29.762 0.097 0.000 1.493 338 H HN 0.195 nan 8.280 nan 0.000 0.619 339 K N 1.494 121.983 120.400 0.148 0.000 2.336 339 K HA 0.072 4.392 4.320 0.000 0.000 0.262 339 K C -2.160 174.454 176.600 0.024 0.000 0.992 339 K CA -1.107 55.175 56.287 -0.007 0.000 0.927 339 K CB -0.292 32.064 32.500 -0.240 0.000 0.956 339 K HN 0.352 nan 8.250 nan 0.000 0.495 340 P HA -0.024 nan 4.420 nan 0.000 0.269 340 P C -0.925 176.394 177.300 0.033 0.000 1.209 340 P CA 0.058 63.161 63.100 0.006 0.000 0.776 340 P CB 0.931 32.617 31.700 -0.022 0.000 0.876 341 S N 0.170 115.901 115.700 0.051 0.000 2.720 341 S HA 0.745 5.215 4.470 0.000 0.000 0.287 341 S C -0.936 173.700 174.600 0.060 0.000 1.168 341 S CA -0.701 57.541 58.200 0.070 0.000 0.832 341 S CB 1.106 64.361 63.200 0.092 0.000 1.166 341 S HN 0.282 nan 8.310 nan 0.000 0.493 342 T N 1.230 115.821 114.554 0.062 0.000 2.807 342 T HA 0.525 4.875 4.350 0.000 0.000 0.279 342 T C -0.397 174.341 174.700 0.063 0.000 0.993 342 T CA -0.605 61.528 62.100 0.056 0.000 0.970 342 T CB 1.372 70.267 68.868 0.045 0.000 0.950 342 T HN 0.577 nan 8.240 nan 0.000 0.441 343 V N 5.172 125.128 119.914 0.070 0.000 2.403 343 V HA 0.061 4.181 4.120 0.000 0.000 0.265 343 V C 1.403 177.530 176.094 0.055 0.000 1.034 343 V CA 0.211 62.555 62.300 0.073 0.000 1.036 343 V CB -0.641 31.235 31.823 0.088 0.000 1.032 343 V HN 0.823 nan 8.190 nan 0.000 0.478 344 L N 3.308 124.561 121.223 0.050 0.000 2.022 344 L HA 0.128 4.468 4.340 0.000 0.000 0.204 344 L C 1.289 178.180 176.870 0.036 0.000 1.076 344 L CA 1.266 56.129 54.840 0.039 0.000 0.749 344 L CB -0.067 42.014 42.059 0.036 0.000 0.903 344 L HN 0.494 nan 8.230 nan 0.000 0.439 345 K N -0.297 120.125 120.400 0.037 0.000 2.375 345 K HA 0.416 4.737 4.320 0.000 0.000 0.249 345 K C -1.254 175.365 176.600 0.032 0.000 0.942 345 K CA -0.540 55.766 56.287 0.032 0.000 0.806 345 K CB 2.515 35.033 32.500 0.029 0.000 1.227 345 K HN -0.257 nan 8.250 nan 0.000 0.430 346 V N 6.675 126.604 119.914 0.024 0.000 2.247 346 V HA 0.094 4.214 4.120 0.000 0.000 0.262 346 V C 1.401 177.503 176.094 0.012 0.000 1.096 346 V CA -0.261 62.047 62.300 0.014 0.000 0.895 346 V CB 0.232 32.057 31.823 0.004 0.000 1.141 346 V HN 0.855 nan 8.190 nan 0.000 0.478 347 L N 2.568 123.802 121.223 0.019 0.000 2.051 347 L HA -0.152 4.188 4.340 0.000 0.000 0.214 347 L C 1.027 177.907 176.870 0.017 0.000 1.076 347 L CA 1.747 56.601 54.840 0.024 0.000 0.758 347 L CB -0.332 41.749 42.059 0.036 0.000 0.890 347 L HN 0.938 nan 8.230 nan 0.000 0.433 348 N N -4.431 114.272 118.700 0.005 0.000 3.179 348 N HA 0.209 4.949 4.740 0.000 0.000 0.250 348 N C -2.591 172.901 175.510 -0.030 0.000 1.507 348 N CA -1.372 51.675 53.050 -0.005 0.000 0.883 348 N CB 0.412 38.904 38.487 0.008 0.000 1.435 348 N HN -0.407 nan 8.380 nan 0.000 0.532 349 P HA 0.020 nan 4.420 nan 0.000 0.228 349 P C 0.159 177.388 177.300 -0.118 0.000 1.151 349 P CA 0.933 63.984 63.100 -0.080 0.000 0.770 349 P CB 0.188 31.846 31.700 -0.070 0.000 0.786 350 R N -1.771 118.682 120.500 -0.078 0.000 2.508 350 R HA 0.259 4.599 4.340 0.000 0.000 0.300 350 R C -0.121 176.138 176.300 -0.068 0.000 0.970 350 R CA 0.419 56.467 56.100 -0.087 0.000 1.102 350 R CB 0.572 30.847 30.300 -0.041 0.000 1.246 350 R HN 0.149 nan 8.270 nan 0.000 0.539 351 T N 0.673 115.202 114.554 -0.042 0.000 2.952 351 T HA 0.474 4.824 4.350 0.000 0.000 0.305 351 T C -0.435 174.268 174.700 0.005 0.000 1.064 351 T CA -0.727 61.367 62.100 -0.011 0.000 1.008 351 T CB 2.535 71.415 68.868 0.021 0.000 1.078 351 T HN 0.003 nan 8.240 nan 0.000 0.459 352 V N -0.641 119.290 119.914 0.028 0.000 3.130 352 V HA 0.950 5.071 4.120 0.000 0.000 0.310 352 V C -1.141 174.988 176.094 0.057 0.000 1.158 352 V CA -1.055 61.271 62.300 0.043 0.000 1.029 352 V CB 1.918 33.776 31.823 0.059 0.000 1.057 352 V HN 0.714 nan 8.190 nan 0.000 0.436 353 V N 3.690 123.637 119.914 0.055 0.000 2.398 353 V HA 0.639 4.760 4.120 0.000 0.000 0.286 353 V C -0.000 176.129 176.094 0.060 0.000 1.026 353 V CA -0.299 62.034 62.300 0.056 0.000 0.868 353 V CB 1.093 32.944 31.823 0.047 0.000 0.982 353 V HN 0.984 nan 8.190 nan 0.000 0.443 354 I N 2.710 123.317 120.570 0.063 0.000 2.646 354 I HA 0.758 4.928 4.170 0.000 0.000 0.299 354 I C -0.953 175.196 176.117 0.052 0.000 1.036 354 I CA -1.123 60.217 61.300 0.066 0.000 1.074 354 I CB 1.990 40.041 38.000 0.085 0.000 1.258 354 I HN 0.490 nan 8.210 nan 0.000 0.430 355 L N 4.817 126.070 121.223 0.050 0.000 2.275 355 L HA 0.457 4.798 4.340 0.000 0.000 0.288 355 L C 0.091 176.993 176.870 0.053 0.000 1.046 355 L CA 0.269 55.133 54.840 0.040 0.000 0.805 355 L CB 1.012 43.092 42.059 0.034 0.000 1.193 355 L HN 0.805 nan 8.230 nan 0.000 0.426 356 D N 2.271 122.698 120.400 0.045 0.000 2.463 356 D HA 0.073 4.714 4.640 0.000 0.000 0.224 356 D C 0.975 177.372 176.300 0.162 0.000 1.174 356 D CA 0.605 54.651 54.000 0.077 0.000 0.829 356 D CB -0.418 40.401 40.800 0.032 0.000 0.993 356 D HN 0.981 nan 8.370 nan 0.000 0.497 357 H N -1.616 117.456 119.070 0.003 0.000 4.339 357 H HA -0.244 4.312 4.556 0.000 0.000 0.128 357 H C 0.065 175.392 175.328 -0.002 0.000 0.719 357 H CA 1.588 57.638 56.048 0.004 0.000 1.252 357 H CB -1.689 28.079 29.762 0.010 0.000 0.741 357 H HN 0.263 nan 8.280 nan 0.000 0.528 358 L N 0.455 121.446 121.223 -0.385 0.000 2.162 358 L HA 0.304 4.644 4.340 0.000 0.000 0.205 358 L C 1.601 178.370 176.870 -0.169 0.000 1.086 358 L CA 0.778 55.401 54.840 -0.363 0.000 0.778 358 L CB 0.147 42.042 42.059 -0.273 0.000 0.928 358 L HN 0.561 nan 8.230 nan 0.000 0.446 359 G N -0.052 108.690 108.800 -0.097 0.000 2.574 359 G HA2 0.401 4.361 3.960 0.000 0.000 0.306 359 G HA3 0.401 4.361 3.960 0.000 0.000 0.306 359 G C -0.950 173.925 174.900 -0.041 0.000 1.334 359 G CA -0.474 44.585 45.100 -0.068 0.000 0.954 359 G HN -0.056 nan 8.290 nan 0.000 0.500 360 N N 1.055 119.732 118.700 -0.039 0.000 2.482 360 N HA 0.289 5.030 4.740 0.000 0.000 0.279 360 N C -0.347 175.163 175.510 -0.002 0.000 1.182 360 N CA -0.750 52.287 53.050 -0.021 0.000 0.969 360 N CB 0.825 39.296 38.487 -0.027 0.000 1.201 360 N HN 0.333 nan 8.380 nan 0.000 0.523 361 N N 0.478 119.181 118.700 0.006 0.000 2.472 361 N HA 0.301 5.042 4.740 0.000 0.000 0.277 361 N C -0.611 174.911 175.510 0.022 0.000 1.081 361 N CA -0.018 53.043 53.050 0.018 0.000 0.973 361 N CB 0.760 39.259 38.487 0.020 0.000 1.105 361 N HN 0.232 nan 8.380 nan 0.000 0.470 362 R N 0.830 121.350 120.500 0.033 0.000 2.532 362 R HA 0.410 4.751 4.340 0.000 0.000 0.297 362 R C -0.923 175.411 176.300 0.056 0.000 0.984 362 R CA -0.698 55.427 56.100 0.041 0.000 0.884 362 R CB 1.649 31.973 30.300 0.041 0.000 1.182 362 R HN 0.409 nan 8.270 nan 0.000 0.442 363 T N 2.435 117.026 114.554 0.061 0.000 2.743 363 T HA 0.417 4.767 4.350 0.000 0.000 0.293 363 T C -0.363 174.385 174.700 0.080 0.000 0.945 363 T CA -0.380 61.762 62.100 0.070 0.000 1.030 363 T CB 1.155 70.069 68.868 0.075 0.000 0.912 363 T HN 0.121 nan 8.240 nan 0.000 0.483 364 V N 2.204 122.164 119.914 0.075 0.000 2.971 364 V HA 0.504 4.624 4.120 0.000 0.000 0.309 364 V C 0.039 176.156 176.094 0.038 0.000 1.130 364 V CA -0.974 61.374 62.300 0.079 0.000 0.964 364 V CB 2.518 34.405 31.823 0.106 0.000 1.029 364 V HN 0.894 nan 8.190 nan 0.000 0.427 365 S N 3.049 118.737 115.700 -0.019 0.000 2.564 365 S HA 0.283 4.753 4.470 0.000 0.000 0.278 365 S C 1.169 175.750 174.600 -0.032 0.000 1.333 365 S CA -0.247 57.858 58.200 -0.160 0.000 1.048 365 S CB 0.558 63.406 63.200 -0.587 0.000 0.900 365 S HN 0.739 nan 8.310 nan 0.000 0.505 366 I N 2.696 123.240 120.570 -0.043 0.000 2.493 366 I HA -0.127 4.044 4.170 0.000 0.000 0.254 366 I C 0.954 177.190 176.117 0.197 0.000 1.160 366 I CA 1.420 62.752 61.300 0.052 0.000 1.445 366 I CB -0.191 37.716 38.000 -0.155 0.000 1.086 366 I HN 0.671 nan 8.210 nan 0.000 0.433 367 D N 1.099 121.565 120.400 0.111 0.000 2.219 367 D HA -0.127 4.514 4.640 0.000 0.000 0.205 367 D C 1.273 177.731 176.300 0.263 0.000 0.970 367 D CA 0.880 55.010 54.000 0.216 0.000 0.851 367 D CB -0.262 40.694 40.800 0.259 0.000 0.943 367 D HN 0.376 nan 8.370 nan 0.000 0.488 368 N N 0.089 118.917 118.700 0.213 0.000 2.314 368 N HA 0.110 4.851 4.740 0.000 0.000 0.200 368 N C -0.022 175.701 175.510 0.356 0.000 1.135 368 N CA 0.108 53.294 53.050 0.227 0.000 0.835 368 N CB 0.891 39.476 38.487 0.164 0.000 0.989 368 N HN 0.230 nan 8.380 nan 0.000 0.478 369 L N 0.418 121.909 121.223 0.447 0.000 2.323 369 L HA 0.490 4.830 4.340 0.000 0.000 0.265 369 L C -0.126 176.944 176.870 0.334 0.000 1.012 369 L CA -0.992 54.138 54.840 0.483 0.000 0.820 369 L CB 2.025 44.367 42.059 0.472 0.000 1.334 369 L HN -0.029 nan 8.230 nan 0.000 0.427 370 K N 0.851 121.162 120.400 -0.148 0.000 2.375 370 K HA 0.629 4.950 4.320 0.000 0.000 0.249 370 K C -2.901 173.203 176.600 -0.827 0.000 0.942 370 K CA -1.929 53.933 56.287 -0.707 0.000 0.806 370 K CB 2.035 33.908 32.500 -1.046 0.000 1.227 370 K HN 0.115 nan 8.250 nan 0.000 0.430 371 P HA 0.026 nan 4.420 nan 0.000 0.276 371 P C -0.636 176.345 177.300 -0.531 0.000 1.253 371 P CA -0.143 62.479 63.100 -0.796 0.000 0.766 371 P CB 0.741 31.942 31.700 -0.832 0.000 0.845 372 T N 2.743 117.084 114.554 -0.354 0.000 2.871 372 T HA 0.054 4.405 4.350 0.000 0.000 0.296 372 T C 0.836 175.363 174.700 -0.289 0.000 0.998 372 T CA 0.549 62.477 62.100 -0.287 0.000 1.162 372 T CB -0.288 68.477 68.868 -0.171 0.000 0.947 372 T HN 0.299 nan 8.240 nan 0.000 0.536 373 S N 3.012 118.497 115.700 -0.358 0.000 2.585 373 S HA 0.125 4.595 4.470 0.000 0.000 0.273 373 S C 0.651 174.994 174.600 -0.430 0.000 1.339 373 S CA -0.607 57.267 58.200 -0.543 0.000 1.028 373 S CB 0.107 62.787 63.200 -0.867 0.000 0.906 373 S HN 0.965 nan 8.310 nan 0.000 0.528 374 H N 0.405 119.421 119.070 -0.090 0.000 2.862 374 H HA -0.166 4.391 4.556 0.000 0.000 0.290 374 H C 0.295 175.586 175.328 -0.062 0.000 1.211 374 H CA 0.875 56.881 56.048 -0.070 0.000 1.140 374 H CB -2.466 27.253 29.762 -0.071 0.000 1.341 374 H HN 0.835 nan 8.280 nan 0.000 0.392 375 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 375 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 375 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481