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 1ahg_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGLYYDET GKIPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKLYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGSGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.127 176.300 -0.288 0.000 1.140 5 M CA 0.000 55.026 55.300 -0.457 0.000 0.988 5 M CB 0.000 32.100 32.600 -0.833 0.000 1.302 6 F N 1.244 121.193 119.950 -0.001 0.000 2.660 6 F HA 0.383 4.909 4.527 -0.002 0.000 0.302 6 F C 1.269 177.069 175.800 -0.001 0.000 1.103 6 F CA 0.175 58.174 58.000 -0.001 0.000 1.340 6 F CB -0.956 38.043 39.000 -0.000 0.000 1.048 6 F HN 0.199 nan 8.300 nan 0.000 0.551 7 E N 0.802 121.053 120.200 0.085 0.000 2.265 7 E HA -0.177 4.172 4.350 -0.001 0.000 0.196 7 E C 0.818 177.450 176.600 0.054 0.000 0.996 7 E CA 1.296 57.729 56.400 0.055 0.000 0.832 7 E CB -0.355 29.352 29.700 0.011 0.000 0.756 7 E HN 0.415 nan 8.360 nan 0.000 0.491 8 N N 0.302 119.038 118.700 0.059 0.000 2.282 8 N HA 0.122 4.861 4.740 -0.001 0.000 0.240 8 N C -0.483 175.059 175.510 0.053 0.000 1.182 8 N CA -0.097 52.980 53.050 0.045 0.000 0.874 8 N CB 0.254 38.760 38.487 0.032 0.000 1.126 8 N HN 0.017 nan 8.380 nan 0.000 0.516 9 I N 1.175 121.789 120.570 0.074 0.000 2.441 9 I HA 0.082 4.251 4.170 -0.001 0.000 0.287 9 I C 0.708 176.845 176.117 0.033 0.000 1.049 9 I CA -0.303 61.032 61.300 0.059 0.000 1.381 9 I CB 0.914 38.955 38.000 0.069 0.000 1.409 9 I HN 0.093 nan 8.210 nan 0.000 0.523 10 T N 4.844 119.411 114.554 0.021 0.000 2.761 10 T HA 0.495 4.844 4.350 -0.001 0.000 0.296 10 T C 0.331 175.034 174.700 0.004 0.000 0.934 10 T CA -0.738 61.369 62.100 0.012 0.000 1.091 10 T CB 0.772 69.645 68.868 0.008 0.000 0.896 10 T HN 0.700 nan 8.240 nan 0.000 0.515 11 A N 3.887 126.709 122.820 0.003 0.000 2.520 11 A HA 0.580 4.899 4.320 -0.001 0.000 0.235 11 A C 0.870 178.451 177.584 -0.005 0.000 1.065 11 A CA -0.067 51.968 52.037 -0.003 0.000 0.764 11 A CB -0.475 18.525 19.000 0.000 0.000 1.002 11 A HN 1.462 nan 8.150 nan 0.000 0.502 12 A N 2.721 125.536 122.820 -0.010 0.000 2.306 12 A HA 0.750 5.069 4.320 -0.001 0.000 0.330 12 A C -2.293 175.286 177.584 -0.008 0.000 1.146 12 A CA -1.455 50.575 52.037 -0.011 0.000 0.827 12 A CB -0.071 18.919 19.000 -0.017 0.000 1.178 12 A HN 0.740 nan 8.150 nan 0.000 0.490 13 P HA 0.498 nan 4.420 nan 0.000 0.287 13 P C -0.039 177.257 177.300 -0.007 0.000 1.281 13 P CA -0.115 62.982 63.100 -0.005 0.000 0.781 13 P CB 1.065 32.761 31.700 -0.006 0.000 0.903 14 A N 2.832 125.652 122.820 0.000 0.000 2.536 14 A HA 0.018 4.337 4.320 -0.001 0.000 0.234 14 A C 0.629 178.213 177.584 -0.001 0.000 1.076 14 A CA -0.110 51.929 52.037 0.003 0.000 0.769 14 A CB -0.171 18.839 19.000 0.016 0.000 1.020 14 A HN 0.678 nan 8.150 nan 0.000 0.508 15 D N 1.248 121.647 120.400 -0.002 0.000 2.525 15 D HA 0.020 4.660 4.640 -0.001 0.000 0.235 15 D C -1.269 175.035 176.300 0.008 0.000 1.137 15 D CA -0.904 53.091 54.000 -0.009 0.000 0.868 15 D CB 0.852 41.653 40.800 0.001 0.000 1.180 15 D HN 0.200 nan 8.370 nan 0.000 0.465 16 P HA -0.046 nan 4.420 nan 0.000 0.219 16 P C 1.462 178.789 177.300 0.045 0.000 1.150 16 P CA 0.904 64.014 63.100 0.017 0.000 0.814 16 P CB 0.442 32.142 31.700 0.000 0.000 0.787 17 I N -1.513 119.089 120.570 0.053 0.000 2.594 17 I HA -0.062 4.107 4.170 -0.001 0.000 0.237 17 I C 2.443 178.609 176.117 0.081 0.000 1.071 17 I CA 0.422 61.771 61.300 0.082 0.000 1.427 17 I CB -0.832 37.241 38.000 0.121 0.000 1.218 17 I HN -0.256 nan 8.210 nan 0.000 0.444 18 L N 0.995 122.263 121.223 0.074 0.000 2.079 18 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 18 L C 2.551 179.458 176.870 0.061 0.000 1.081 18 L CA 1.911 56.788 54.840 0.061 0.000 0.752 18 L CB -0.985 41.105 42.059 0.052 0.000 0.896 18 L HN 0.379 nan 8.230 nan 0.000 0.433 19 G N -0.595 108.240 108.800 0.058 0.000 2.450 19 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 19 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 19 G C 1.643 176.599 174.900 0.094 0.000 1.130 19 G CA 0.643 45.780 45.100 0.062 0.000 0.760 19 G HN 0.281 nan 8.290 nan 0.000 0.557 20 L N 0.367 121.658 121.223 0.115 0.000 2.083 20 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 20 L C 3.425 180.410 176.870 0.191 0.000 1.083 20 L CA 1.020 55.970 54.840 0.184 0.000 0.752 20 L CB -0.419 41.753 42.059 0.189 0.000 0.899 20 L HN 0.350 nan 8.230 nan 0.000 0.433 21 A N -0.017 122.872 122.820 0.116 0.000 1.873 21 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 21 A C 1.916 179.575 177.584 0.125 0.000 1.193 21 A CA 2.200 54.295 52.037 0.095 0.000 0.629 21 A CB -0.711 18.319 19.000 0.051 0.000 0.826 21 A HN 0.402 nan 8.150 nan 0.000 0.447 22 D N -0.390 120.069 120.400 0.097 0.000 2.126 22 D HA -0.170 4.469 4.640 -0.001 0.000 0.190 22 D C 1.846 178.201 176.300 0.092 0.000 1.001 22 D CA 1.310 55.358 54.000 0.079 0.000 0.841 22 D CB -0.354 40.485 40.800 0.065 0.000 0.949 22 D HN 0.235 nan 8.370 nan 0.000 0.446 23 L N 0.072 121.379 121.223 0.139 0.000 2.046 23 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 23 L C 2.270 179.226 176.870 0.144 0.000 1.077 23 L CA 1.133 56.080 54.840 0.178 0.000 0.747 23 L CB -1.268 40.965 42.059 0.290 0.000 0.896 23 L HN 0.000 nan 8.230 nan 0.000 0.432 24 F N 0.452 120.352 119.950 -0.083 0.000 2.069 24 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 24 F C 2.655 178.345 175.800 -0.183 0.000 1.113 24 F CA 1.466 59.233 58.000 -0.388 0.000 1.214 24 F CB -0.230 38.493 39.000 -0.462 0.000 0.978 24 F HN 0.032 nan 8.300 nan 0.000 0.474 25 R N 0.480 121.006 120.500 0.043 0.000 2.115 25 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 25 R C 2.242 178.494 176.300 -0.080 0.000 1.133 25 R CA 1.720 57.817 56.100 -0.005 0.000 0.935 25 R CB -1.741 28.583 30.300 0.041 0.000 0.853 25 R HN 0.391 nan 8.270 nan 0.000 0.433 26 A N 1.300 124.094 122.820 -0.045 0.000 2.209 26 A HA -0.074 4.245 4.320 -0.001 0.000 0.212 26 A C 0.645 178.186 177.584 -0.071 0.000 1.158 26 A CA 0.114 52.125 52.037 -0.043 0.000 0.742 26 A CB -0.304 18.692 19.000 -0.007 0.000 0.790 26 A HN 0.204 nan 8.150 nan 0.000 0.472 27 D N 0.204 120.523 120.400 -0.134 0.000 2.372 27 D HA 0.170 4.810 4.640 -0.001 0.000 0.243 27 D C 0.416 176.614 176.300 -0.171 0.000 1.121 27 D CA 0.191 54.109 54.000 -0.137 0.000 0.898 27 D CB 0.734 41.422 40.800 -0.186 0.000 1.202 27 D HN 0.435 nan 8.370 nan 0.000 0.428 28 E N 1.337 121.473 120.200 -0.107 0.000 2.601 28 E HA 0.102 4.451 4.350 -0.001 0.000 0.219 28 E C -0.090 176.464 176.600 -0.075 0.000 0.964 28 E CA -0.379 55.965 56.400 -0.094 0.000 1.050 28 E CB 0.703 30.369 29.700 -0.057 0.000 1.068 28 E HN 0.247 nan 8.360 nan 0.000 0.496 29 R N 2.335 122.793 120.500 -0.070 0.000 2.370 29 R HA 0.100 4.439 4.340 -0.001 0.000 0.309 29 R C -1.859 174.418 176.300 -0.039 0.000 1.059 29 R CA -1.447 54.632 56.100 -0.035 0.000 0.981 29 R CB -0.069 30.228 30.300 -0.005 0.000 0.972 29 R HN -0.074 nan 8.270 nan 0.000 0.437 30 P HA -0.230 nan 4.420 nan 0.000 0.219 30 P C 1.150 178.458 177.300 0.013 0.000 1.161 30 P CA 1.902 64.999 63.100 -0.005 0.000 0.909 30 P CB -0.048 31.656 31.700 0.008 0.000 0.793 31 G N -0.602 108.220 108.800 0.036 0.000 3.026 31 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.208 31 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.208 31 G C 0.076 175.034 174.900 0.097 0.000 1.169 31 G CA -0.333 44.805 45.100 0.063 0.000 0.788 31 G HN 0.457 nan 8.290 nan 0.000 0.533 32 K N 0.519 120.965 120.400 0.076 0.000 2.504 32 K HA 0.200 4.519 4.320 -0.001 0.000 0.278 32 K C -0.422 176.370 176.600 0.320 0.000 1.025 32 K CA 0.368 56.741 56.287 0.143 0.000 1.093 32 K CB 0.598 33.027 32.500 -0.118 0.000 0.873 32 K HN 0.094 nan 8.250 nan 0.000 0.483 33 I N 2.159 122.963 120.570 0.390 0.000 2.525 33 I HA 0.182 4.351 4.170 -0.001 0.000 0.301 33 I C -0.419 175.843 176.117 0.242 0.000 0.992 33 I CA -1.040 60.419 61.300 0.265 0.000 1.162 33 I CB 1.795 39.877 38.000 0.137 0.000 1.332 33 I HN 0.742 nan 8.210 nan 0.000 0.458 34 N N 5.889 124.461 118.700 -0.212 0.000 2.617 34 N HA 0.357 5.097 4.740 -0.001 0.000 0.263 34 N C -0.688 174.615 175.510 -0.344 0.000 1.074 34 N CA -0.489 52.228 53.050 -0.554 0.000 0.841 34 N CB 0.689 38.157 38.487 -1.698 0.000 1.221 34 N HN 0.562 nan 8.380 nan 0.000 0.529 35 L N 1.746 122.896 121.223 -0.123 0.000 2.791 35 L HA 0.489 4.828 4.340 -0.001 0.000 0.239 35 L C 1.590 178.463 176.870 0.006 0.000 1.203 35 L CA -0.414 54.368 54.840 -0.097 0.000 1.002 35 L CB 0.043 42.058 42.059 -0.073 0.000 1.295 35 L HN 0.512 nan 8.230 nan 0.000 0.504 36 G N 1.004 109.805 108.800 0.002 0.000 2.586 36 G HA2 0.031 3.990 3.960 -0.001 0.000 0.199 36 G HA3 0.031 3.990 3.960 -0.001 0.000 0.199 36 G C 0.506 175.466 174.900 0.101 0.000 1.614 36 G CA -0.397 44.742 45.100 0.065 0.000 0.921 36 G HN 0.196 nan 8.290 nan 0.000 0.428 37 I N 1.956 122.570 120.570 0.072 0.000 2.845 37 I HA 0.286 4.456 4.170 -0.001 0.000 0.296 37 I C 1.074 177.282 176.117 0.152 0.000 1.216 37 I CA 0.084 61.446 61.300 0.103 0.000 1.438 37 I CB 0.604 38.629 38.000 0.041 0.000 1.342 37 I HN 0.235 nan 8.210 nan 0.000 0.577 38 G N 8.325 117.275 108.800 0.250 0.000 2.778 38 G HA2 0.401 4.360 3.960 -0.001 0.000 0.287 38 G HA3 0.401 4.360 3.960 -0.001 0.000 0.287 38 G C -0.665 174.248 174.900 0.023 0.000 0.747 38 G CA -0.354 44.877 45.100 0.218 0.000 1.961 38 G HN 0.348 nan 8.290 nan 0.000 0.539 39 L N 1.641 122.863 121.223 -0.002 0.000 2.365 39 L HA 0.374 4.714 4.340 -0.001 0.000 0.273 39 L C -0.305 176.682 176.870 0.194 0.000 1.000 39 L CA -2.014 52.741 54.840 -0.140 0.000 0.819 39 L CB 1.623 43.503 42.059 -0.299 0.000 1.284 39 L HN 0.479 nan 8.230 nan 0.000 0.418 40 Y N 3.282 123.715 120.300 0.222 0.000 2.377 40 Y HA 0.384 4.933 4.550 -0.001 0.000 0.330 40 Y C -1.066 174.974 175.900 0.232 0.000 1.108 40 Y CA 0.148 58.413 58.100 0.274 0.000 1.308 40 Y CB 0.336 38.985 38.460 0.314 0.000 1.216 40 Y HN 0.441 nan 8.280 nan 0.000 0.518 41 Y N 3.741 123.694 120.300 -0.579 0.000 2.587 41 Y HA 0.314 4.863 4.550 -0.001 0.000 0.337 41 Y C -0.060 175.564 175.900 -0.461 0.000 1.065 41 Y CA -1.477 56.426 58.100 -0.328 0.000 1.126 41 Y CB 1.045 39.371 38.460 -0.223 0.000 1.279 41 Y HN 0.665 nan 8.280 nan 0.000 0.489 42 D N -0.638 119.814 120.400 0.087 0.000 2.384 42 D HA 0.198 4.837 4.640 -0.001 0.000 0.250 42 D C 0.288 176.628 176.300 0.067 0.000 1.029 42 D CA -0.493 53.580 54.000 0.122 0.000 0.990 42 D CB 1.066 41.987 40.800 0.201 0.000 1.175 42 D HN 0.609 nan 8.370 nan 0.000 0.532 43 E N -0.516 119.722 120.200 0.063 0.000 2.136 43 E HA -0.262 4.087 4.350 -0.001 0.000 0.208 43 E C 1.658 178.281 176.600 0.038 0.000 1.035 43 E CA 2.968 59.391 56.400 0.038 0.000 0.838 43 E CB -0.432 29.292 29.700 0.040 0.000 0.748 43 E HN 0.768 nan 8.360 nan 0.000 0.459 44 T N -2.884 111.701 114.554 0.052 0.000 3.148 44 T HA 0.235 4.584 4.350 -0.001 0.000 0.253 44 T C 1.289 176.031 174.700 0.070 0.000 1.134 44 T CA 0.226 62.357 62.100 0.051 0.000 1.051 44 T CB 0.217 69.114 68.868 0.048 0.000 0.959 44 T HN 0.358 nan 8.240 nan 0.000 0.525 45 G N 1.022 109.879 108.800 0.095 0.000 2.291 45 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.271 45 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.271 45 G C -0.287 174.725 174.900 0.186 0.000 1.099 45 G CA 0.082 45.287 45.100 0.175 0.000 0.919 45 G HN 0.807 nan 8.290 nan 0.000 0.496 46 K N -0.074 120.387 120.400 0.101 0.000 2.350 46 K HA 0.773 5.092 4.320 -0.001 0.000 0.241 46 K C 0.431 176.970 176.600 -0.102 0.000 0.994 46 K CA -1.552 54.736 56.287 0.001 0.000 0.839 46 K CB 0.785 33.300 32.500 0.026 0.000 1.244 46 K HN 0.183 nan 8.250 nan 0.000 0.443 47 I N 3.909 124.371 120.570 -0.179 0.000 2.448 47 I HA 0.266 4.435 4.170 -0.001 0.000 0.284 47 I C -1.988 174.138 176.117 0.014 0.000 1.135 47 I CA -1.958 59.252 61.300 -0.151 0.000 1.207 47 I CB -0.344 37.486 38.000 -0.283 0.000 1.548 47 I HN 0.414 nan 8.210 nan 0.000 0.543 48 P HA 0.104 nan 4.420 nan 0.000 0.270 48 P C -0.153 177.192 177.300 0.075 0.000 1.223 48 P CA -0.016 63.125 63.100 0.068 0.000 0.785 48 P CB 1.318 33.069 31.700 0.084 0.000 0.923 49 V N 2.928 122.874 119.914 0.053 0.000 2.348 49 V HA 0.062 4.181 4.120 -0.001 0.000 0.270 49 V C 0.803 176.917 176.094 0.034 0.000 1.037 49 V CA -0.855 61.472 62.300 0.046 0.000 0.872 49 V CB 0.256 32.104 31.823 0.041 0.000 1.002 49 V HN 0.376 nan 8.190 nan 0.000 0.464 50 L N 4.651 125.889 121.223 0.025 0.000 2.581 50 L HA -0.053 4.286 4.340 -0.001 0.000 0.299 50 L C 1.854 178.737 176.870 0.023 0.000 1.261 50 L CA 1.142 55.991 54.840 0.015 0.000 0.866 50 L CB -0.166 41.905 42.059 0.021 0.000 1.113 50 L HN 0.761 nan 8.230 nan 0.000 0.514 51 T N 0.247 114.809 114.554 0.015 0.000 2.777 51 T HA -0.143 4.206 4.350 -0.001 0.000 0.266 51 T C 1.809 176.521 174.700 0.020 0.000 1.040 51 T CA 1.629 63.738 62.100 0.015 0.000 1.141 51 T CB -0.056 68.815 68.868 0.006 0.000 0.868 51 T HN 0.871 nan 8.240 nan 0.000 0.444 52 S N 1.111 116.827 115.700 0.028 0.000 2.419 52 S HA -0.086 4.384 4.470 -0.001 0.000 0.235 52 S C 2.094 176.708 174.600 0.023 0.000 1.019 52 S CA 0.855 59.075 58.200 0.032 0.000 0.982 52 S CB -0.851 62.390 63.200 0.069 0.000 0.789 52 S HN 0.291 nan 8.310 nan 0.000 0.490 53 V N 2.302 122.236 119.914 0.035 0.000 2.239 53 V HA -0.116 4.003 4.120 -0.001 0.000 0.242 53 V C 2.803 178.912 176.094 0.025 0.000 1.038 53 V CA 1.686 64.005 62.300 0.032 0.000 1.002 53 V CB -0.598 31.254 31.823 0.048 0.000 0.641 53 V HN 0.350 nan 8.190 nan 0.000 0.449 54 K N 0.419 120.839 120.400 0.033 0.000 2.059 54 K HA -0.246 4.074 4.320 -0.001 0.000 0.212 54 K C 2.109 178.729 176.600 0.033 0.000 1.050 54 K CA 1.750 58.059 56.287 0.036 0.000 0.927 54 K CB -0.555 31.964 32.500 0.031 0.000 0.714 54 K HN 0.439 nan 8.250 nan 0.000 0.447 55 K N 0.136 120.551 120.400 0.025 0.000 2.001 55 K HA -0.159 4.160 4.320 -0.001 0.000 0.214 55 K C 2.206 178.826 176.600 0.033 0.000 1.050 55 K CA 1.641 57.943 56.287 0.026 0.000 0.934 55 K CB -0.276 32.232 32.500 0.014 0.000 0.718 55 K HN 0.184 nan 8.250 nan 0.000 0.443 56 A N 1.639 124.460 122.820 0.000 0.000 1.972 56 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 56 A C 1.885 179.482 177.584 0.022 0.000 1.169 56 A CA 1.486 53.512 52.037 -0.019 0.000 0.635 56 A CB -0.379 18.563 19.000 -0.097 0.000 0.810 56 A HN 0.362 nan 8.150 nan 0.000 0.446 57 E N -0.752 119.452 120.200 0.007 0.000 2.051 57 E HA -0.289 4.060 4.350 -0.001 0.000 0.192 57 E C 2.196 178.821 176.600 0.041 0.000 0.991 57 E CA 1.454 57.857 56.400 0.005 0.000 0.799 57 E CB -0.215 29.534 29.700 0.081 0.000 0.748 57 E HN 0.778 nan 8.360 nan 0.000 0.449 58 Q N 0.600 120.434 119.800 0.058 0.000 2.077 58 Q HA -0.263 4.076 4.340 -0.001 0.000 0.206 58 Q C 1.995 178.025 176.000 0.049 0.000 0.989 58 Q CA 1.833 57.665 55.803 0.048 0.000 0.853 58 Q CB -0.488 28.282 28.738 0.053 0.000 0.907 58 Q HN 0.427 nan 8.270 nan 0.000 0.418 59 Y N 0.015 120.291 120.300 -0.041 0.000 2.207 59 Y HA -0.215 4.334 4.550 -0.001 0.000 0.287 59 Y C 1.533 177.399 175.900 -0.056 0.000 1.156 59 Y CA 1.826 59.898 58.100 -0.046 0.000 1.182 59 Y CB -0.061 38.367 38.460 -0.054 0.000 0.979 59 Y HN 0.176 nan 8.280 nan 0.000 0.521 60 L N -0.607 120.648 121.223 0.053 0.000 2.072 60 L HA -0.202 4.137 4.340 -0.001 0.000 0.205 60 L C 2.562 179.362 176.870 -0.118 0.000 1.079 60 L CA 0.862 55.669 54.840 -0.055 0.000 0.752 60 L CB -0.701 41.327 42.059 -0.051 0.000 0.906 60 L HN 0.299 nan 8.230 nan 0.000 0.436 61 L N 0.020 121.201 121.223 -0.069 0.000 1.997 61 L HA -0.309 4.030 4.340 -0.001 0.000 0.216 61 L C 2.566 179.377 176.870 -0.099 0.000 1.074 61 L CA 1.888 56.695 54.840 -0.056 0.000 0.763 61 L CB -0.189 41.855 42.059 -0.026 0.000 0.890 61 L HN 0.383 nan 8.230 nan 0.000 0.434 62 E N -0.779 119.334 120.200 -0.146 0.000 2.158 62 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 62 E C 1.499 177.969 176.600 -0.218 0.000 0.982 62 E CA 1.007 57.308 56.400 -0.165 0.000 0.823 62 E CB 0.059 29.661 29.700 -0.164 0.000 0.766 62 E HN 0.627 nan 8.360 nan 0.000 0.468 63 N N 0.365 118.861 118.700 -0.339 0.000 2.254 63 N HA 0.033 4.773 4.740 -0.001 0.000 0.190 63 N C 0.300 175.690 175.510 -0.201 0.000 1.107 63 N CA -0.003 52.847 53.050 -0.334 0.000 0.869 63 N CB 0.678 38.794 38.487 -0.619 0.000 0.983 63 N HN 0.151 nan 8.380 nan 0.000 0.487 67 T N 0.551 115.079 114.554 -0.043 0.000 2.843 67 T HA 0.635 4.984 4.350 -0.001 0.000 0.302 67 T C -1.242 173.426 174.700 -0.053 0.000 1.232 67 T CA -0.654 61.419 62.100 -0.045 0.000 1.009 67 T CB 1.923 70.768 68.868 -0.038 0.000 1.254 67 T HN 0.029 nan 8.240 nan 0.000 0.504 68 K N 1.859 122.216 120.400 -0.070 0.000 2.506 68 K HA 0.317 4.637 4.320 -0.001 0.000 0.204 68 K C 0.583 177.105 176.600 -0.130 0.000 1.045 68 K CA -0.373 55.860 56.287 -0.090 0.000 1.074 68 K CB 0.103 32.545 32.500 -0.096 0.000 0.842 68 K HN 0.498 nan 8.250 nan 0.000 0.514 69 L N 1.929 123.092 121.223 -0.101 0.000 2.613 69 L HA -0.157 4.182 4.340 -0.001 0.000 0.304 69 L C 0.110 176.939 176.870 -0.067 0.000 1.266 69 L CA 0.696 55.483 54.840 -0.087 0.000 0.868 69 L CB 0.017 42.064 42.059 -0.019 0.000 1.111 69 L HN 0.197 nan 8.230 nan 0.000 0.515 70 Y N 3.462 123.758 120.300 -0.006 0.000 2.717 70 Y HA -0.049 4.500 4.550 -0.001 0.000 0.330 70 Y C 0.919 176.816 175.900 -0.005 0.000 1.217 70 Y CA 0.239 58.336 58.100 -0.004 0.000 1.506 70 Y CB 0.160 38.622 38.460 0.002 0.000 1.268 70 Y HN 0.364 nan 8.280 nan 0.000 0.561 71 L N 2.263 123.584 121.223 0.163 0.000 2.505 71 L HA 0.325 4.665 4.340 -0.001 0.000 0.226 71 L C 1.276 178.201 176.870 0.091 0.000 1.211 71 L CA -0.155 54.736 54.840 0.086 0.000 0.828 71 L CB 0.113 42.194 42.059 0.037 0.000 1.331 71 L HN 0.786 nan 8.230 nan 0.000 0.513 72 G N -0.568 108.269 108.800 0.063 0.000 2.588 72 G HA2 0.316 4.275 3.960 -0.001 0.000 0.281 72 G HA3 0.316 4.275 3.960 -0.001 0.000 0.281 72 G C 0.870 175.802 174.900 0.053 0.000 1.236 72 G CA -0.581 44.552 45.100 0.055 0.000 0.969 72 G HN 0.615 nan 8.290 nan 0.000 0.504 73 I N 0.062 120.649 120.570 0.029 0.000 2.286 73 I HA -0.107 4.063 4.170 -0.001 0.000 0.248 73 I C 1.762 177.911 176.117 0.054 0.000 1.115 73 I CA 1.354 62.664 61.300 0.016 0.000 1.392 73 I CB -0.209 37.758 38.000 -0.054 0.000 1.065 73 I HN 0.498 nan 8.210 nan 0.000 0.418 74 D N 0.796 121.244 120.400 0.080 0.000 2.340 74 D HA 0.206 4.846 4.640 -0.001 0.000 0.220 74 D C 1.089 177.474 176.300 0.141 0.000 1.039 74 D CA 0.622 54.722 54.000 0.166 0.000 0.866 74 D CB -0.224 40.781 40.800 0.341 0.000 0.913 74 D HN 0.363 nan 8.370 nan 0.000 0.523 75 G N 0.835 109.680 108.800 0.075 0.000 2.693 75 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.226 75 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.226 75 G C -0.338 174.584 174.900 0.037 0.000 1.354 75 G CA -0.405 44.701 45.100 0.009 0.000 0.873 75 G HN 0.318 nan 8.290 nan 0.000 0.562 76 I N 2.763 123.330 120.570 -0.006 0.000 2.576 76 I HA 0.106 4.276 4.170 -0.001 0.000 0.288 76 I C -0.654 175.537 176.117 0.122 0.000 1.126 76 I CA -1.068 60.257 61.300 0.041 0.000 1.362 76 I CB 0.983 38.987 38.000 0.006 0.000 1.419 76 I HN 0.324 nan 8.210 nan 0.000 0.533 77 P HA -0.217 nan 4.420 nan 0.000 0.217 77 P C 1.243 178.591 177.300 0.081 0.000 1.151 77 P CA 1.285 64.438 63.100 0.088 0.000 0.849 77 P CB 0.203 31.938 31.700 0.059 0.000 0.787 78 E N -0.909 119.331 120.200 0.067 0.000 2.038 78 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 78 E C 1.868 178.484 176.600 0.027 0.000 1.000 78 E CA 0.970 57.388 56.400 0.031 0.000 0.803 78 E CB -1.392 28.313 29.700 0.008 0.000 0.750 78 E HN 0.297 nan 8.360 nan 0.000 0.448 79 F N 1.052 120.948 119.950 -0.091 0.000 2.184 79 F HA -0.197 4.329 4.527 -0.001 0.000 0.301 79 F C 1.959 177.720 175.800 -0.065 0.000 1.076 79 F CA 1.970 59.897 58.000 -0.123 0.000 1.295 79 F CB -0.307 38.620 39.000 -0.122 0.000 1.026 79 F HN 0.042 nan 8.300 nan 0.000 0.494 80 G N -0.312 108.542 108.800 0.090 0.000 2.425 80 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.213 80 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.213 80 G C 1.659 176.518 174.900 -0.068 0.000 1.201 80 G CA 0.482 45.596 45.100 0.024 0.000 0.799 80 G HN 0.319 nan 8.290 nan 0.000 0.534 81 R N -0.610 119.871 120.500 -0.032 0.000 2.140 81 R HA -0.175 4.164 4.340 -0.001 0.000 0.250 81 R C 2.522 178.780 176.300 -0.070 0.000 1.150 81 R CA 1.941 58.020 56.100 -0.034 0.000 0.966 81 R CB -0.789 29.500 30.300 -0.019 0.000 0.869 81 R HN 0.386 nan 8.270 nan 0.000 0.445 82 C N -0.941 118.283 119.300 -0.126 0.000 2.466 82 C HA -0.023 4.436 4.460 -0.001 0.000 0.278 82 C C 2.560 177.440 174.990 -0.182 0.000 1.288 82 C CA 1.322 60.241 59.018 -0.165 0.000 1.722 82 C CB -0.690 26.894 27.740 -0.259 0.000 2.017 82 C HN 0.613 nan 8.230 nan 0.000 0.488 83 T N 0.457 114.860 114.554 -0.252 0.000 2.737 83 T HA -0.177 4.172 4.350 -0.001 0.000 0.265 83 T C 1.767 176.343 174.700 -0.207 0.000 1.038 83 T CA 1.428 63.402 62.100 -0.211 0.000 1.144 83 T CB -0.285 68.428 68.868 -0.258 0.000 0.866 83 T HN 0.654 nan 8.240 nan 0.000 0.434 84 Q N 0.794 120.492 119.800 -0.170 0.000 2.096 84 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 84 Q C 2.407 178.301 176.000 -0.176 0.000 0.982 84 Q CA 1.218 56.905 55.803 -0.193 0.000 0.850 84 Q CB -0.197 28.583 28.738 0.069 0.000 0.901 84 Q HN 0.599 nan 8.270 nan 0.000 0.422 85 E N 0.661 120.814 120.200 -0.078 0.000 2.058 85 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 85 E C 1.951 178.519 176.600 -0.054 0.000 0.997 85 E CA 0.939 57.318 56.400 -0.035 0.000 0.801 85 E CB -0.153 29.536 29.700 -0.019 0.000 0.746 85 E HN 0.197 nan 8.360 nan 0.000 0.450 86 L N 0.744 121.923 121.223 -0.072 0.000 2.465 86 L HA -0.087 4.253 4.340 -0.001 0.000 0.224 86 L C 1.757 178.582 176.870 -0.076 0.000 1.145 86 L CA 0.818 55.640 54.840 -0.029 0.000 0.834 86 L CB 0.030 42.106 42.059 0.028 0.000 0.944 86 L HN 0.029 nan 8.230 nan 0.000 0.451 87 L N -1.869 119.204 121.223 -0.250 0.000 2.194 87 L HA 0.096 4.435 4.340 -0.001 0.000 0.197 87 L C 2.011 178.624 176.870 -0.428 0.000 1.106 87 L CA 1.693 56.249 54.840 -0.473 0.000 0.785 87 L CB -1.221 40.193 42.059 -1.075 0.000 0.960 87 L HN 0.143 nan 8.230 nan 0.000 0.465 88 F N -0.176 119.769 119.950 -0.008 0.000 2.387 88 F HA 0.507 5.034 4.527 -0.001 0.000 0.294 88 F C 1.281 177.073 175.800 -0.014 0.000 1.093 88 F CA 0.225 58.210 58.000 -0.025 0.000 1.420 88 F CB -0.906 38.079 39.000 -0.024 0.000 1.086 88 F HN 0.156 nan 8.300 nan 0.000 0.531 89 G N 0.546 109.401 108.800 0.091 0.000 2.742 89 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 89 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 89 G C 0.405 175.343 174.900 0.063 0.000 1.220 89 G CA -0.579 44.558 45.100 0.061 0.000 0.783 89 G HN -0.027 nan 8.290 nan 0.000 0.646 90 K N 0.555 120.978 120.400 0.039 0.000 2.049 90 K HA -0.245 4.074 4.320 -0.001 0.000 0.219 90 K C 2.652 179.273 176.600 0.035 0.000 1.056 90 K CA 2.531 58.837 56.287 0.031 0.000 0.946 90 K CB -0.477 32.035 32.500 0.020 0.000 0.723 90 K HN 0.897 nan 8.250 nan 0.000 0.453 91 G N 0.855 109.675 108.800 0.033 0.000 2.511 91 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.217 91 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.217 91 G C 0.524 175.445 174.900 0.034 0.000 1.133 91 G CA 0.032 45.149 45.100 0.029 0.000 0.792 91 G HN 0.282 nan 8.290 nan 0.000 0.539 92 S N 0.063 115.793 115.700 0.050 0.000 2.691 92 S HA 0.083 4.552 4.470 -0.001 0.000 0.320 92 S C 1.916 176.530 174.600 0.024 0.000 1.241 92 S CA 0.440 58.670 58.200 0.050 0.000 1.028 92 S CB 0.505 63.767 63.200 0.104 0.000 0.726 92 S HN 0.668 nan 8.310 nan 0.000 0.488 93 A N 5.186 128.007 122.820 0.002 0.000 1.902 93 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 93 A C 2.116 179.682 177.584 -0.029 0.000 1.181 93 A CA 1.757 53.786 52.037 -0.013 0.000 0.623 93 A CB -0.759 18.230 19.000 -0.020 0.000 0.818 93 A HN 0.858 nan 8.150 nan 0.000 0.443 94 L N -0.530 120.652 121.223 -0.068 0.000 2.010 94 L HA -0.287 4.052 4.340 -0.001 0.000 0.219 94 L C 2.481 179.320 176.870 -0.052 0.000 1.077 94 L CA 2.191 56.954 54.840 -0.129 0.000 0.773 94 L CB -0.403 41.452 42.059 -0.341 0.000 0.892 94 L HN 0.472 nan 8.230 nan 0.000 0.436 95 I N -0.748 119.827 120.570 0.009 0.000 2.163 95 I HA -0.272 3.898 4.170 -0.001 0.000 0.240 95 I C 2.012 178.138 176.117 0.014 0.000 1.081 95 I CA 1.149 62.472 61.300 0.038 0.000 1.353 95 I CB -0.516 37.529 38.000 0.076 0.000 1.054 95 I HN 0.323 nan 8.210 nan 0.000 0.407 96 N N 0.618 119.324 118.700 0.010 0.000 2.364 96 N HA -0.154 4.585 4.740 -0.001 0.000 0.183 96 N C 0.910 176.419 175.510 -0.001 0.000 1.022 96 N CA 1.146 54.200 53.050 0.006 0.000 0.883 96 N CB -0.396 38.095 38.487 0.006 0.000 0.965 96 N HN 0.400 nan 8.380 nan 0.000 0.438 97 D N 0.430 120.825 120.400 -0.009 0.000 2.349 97 D HA 0.023 4.662 4.640 -0.001 0.000 0.214 97 D C 0.290 176.582 176.300 -0.012 0.000 1.063 97 D CA 0.033 54.026 54.000 -0.012 0.000 0.847 97 D CB 0.231 41.019 40.800 -0.019 0.000 0.933 97 D HN -0.154 nan 8.370 nan 0.000 0.513 98 K N 0.660 121.053 120.400 -0.011 0.000 3.016 98 K HA -0.220 4.100 4.320 -0.001 0.000 0.262 98 K C 0.624 177.210 176.600 -0.023 0.000 1.043 98 K CA 0.222 56.502 56.287 -0.012 0.000 0.761 98 K CB -1.393 31.105 32.500 -0.004 0.000 1.230 98 K HN 0.373 nan 8.250 nan 0.000 0.485 99 R N -1.285 119.193 120.500 -0.037 0.000 2.317 99 R HA 0.201 4.540 4.340 -0.001 0.000 0.208 99 R C 0.722 176.986 176.300 -0.060 0.000 0.914 99 R CA 0.711 56.784 56.100 -0.045 0.000 1.060 99 R CB 0.585 30.847 30.300 -0.063 0.000 1.015 99 R HN 0.229 nan 8.270 nan 0.000 0.498 100 A N 1.428 124.212 122.820 -0.059 0.000 2.355 100 A HA 0.700 5.019 4.320 -0.001 0.000 0.324 100 A C -0.453 177.057 177.584 -0.123 0.000 1.117 100 A CA -0.737 51.275 52.037 -0.043 0.000 0.785 100 A CB 1.409 20.453 19.000 0.074 0.000 1.254 100 A HN -0.007 nan 8.150 nan 0.000 0.453 101 R N 0.426 120.782 120.500 -0.241 0.000 2.725 101 R HA 0.757 5.096 4.340 -0.001 0.000 0.277 101 R C -1.457 174.531 176.300 -0.520 0.000 0.987 101 R CA -0.429 55.313 56.100 -0.597 0.000 0.901 101 R CB 2.068 31.680 30.300 -1.147 0.000 1.207 101 R HN 0.744 nan 8.270 nan 0.000 0.463 102 T N 0.450 114.744 114.554 -0.434 0.000 2.916 102 T HA 0.662 5.011 4.350 -0.001 0.000 0.298 102 T C -1.084 173.727 174.700 0.185 0.000 1.031 102 T CA -0.672 61.395 62.100 -0.055 0.000 0.993 102 T CB 2.153 71.044 68.868 0.038 0.000 1.045 102 T HN 0.636 nan 8.240 nan 0.000 0.454 103 A N 2.568 125.588 122.820 0.334 0.000 2.343 103 A HA 0.691 5.010 4.320 -0.001 0.000 0.316 103 A C -0.176 177.580 177.584 0.286 0.000 1.104 103 A CA -0.756 51.509 52.037 0.380 0.000 0.768 103 A CB 1.209 20.448 19.000 0.399 0.000 1.213 103 A HN 0.760 nan 8.150 nan 0.000 0.456 104 Q N 1.603 121.522 119.800 0.199 0.000 2.314 104 Q HA 0.465 4.805 4.340 -0.001 0.000 0.258 104 Q C -0.211 175.791 176.000 0.004 0.000 0.954 104 Q CA 0.408 56.218 55.803 0.013 0.000 0.890 104 Q CB 0.627 29.108 28.738 -0.429 0.000 1.210 104 Q HN 0.873 nan 8.270 nan 0.000 0.410 105 T N 0.540 115.087 114.554 -0.012 0.000 2.883 105 T HA 0.461 4.811 4.350 -0.001 0.000 0.301 105 T C -2.650 171.970 174.700 -0.134 0.000 1.158 105 T CA -2.020 60.061 62.100 -0.031 0.000 1.007 105 T CB 1.643 70.578 68.868 0.111 0.000 1.186 105 T HN 0.417 nan 8.240 nan 0.000 0.499 106 P HA 0.311 nan 4.420 nan 0.000 0.248 106 P C 0.803 178.051 177.300 -0.087 0.000 1.553 106 P CA 1.353 64.316 63.100 -0.228 0.000 0.901 106 P CB -0.938 30.563 31.700 -0.331 0.000 1.816 107 G N -0.281 108.490 108.800 -0.049 0.000 2.549 107 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.404 107 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.404 107 G C 0.887 175.785 174.900 -0.004 0.000 1.292 107 G CA -0.505 44.583 45.100 -0.020 0.000 0.935 107 G HN 0.259 nan 8.290 nan 0.000 0.512 108 G N -0.621 108.160 108.800 -0.032 0.000 2.430 108 G HA2 0.214 4.174 3.960 -0.001 0.000 0.216 108 G HA3 0.214 4.174 3.960 -0.001 0.000 0.216 108 G C 2.034 176.951 174.900 0.028 0.000 1.146 108 G CA 2.131 47.212 45.100 -0.032 0.000 0.793 108 G HN 1.265 nan 8.290 nan 0.000 0.537 109 S N 1.103 116.829 115.700 0.044 0.000 2.363 109 S HA -0.107 4.363 4.470 -0.001 0.000 0.218 109 S C 2.565 177.209 174.600 0.073 0.000 1.035 109 S CA 1.360 59.621 58.200 0.101 0.000 1.043 109 S CB -1.088 62.181 63.200 0.114 0.000 0.986 109 S HN 0.489 nan 8.310 nan 0.000 0.423 110 G N 1.242 110.082 108.800 0.067 0.000 2.517 110 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.222 110 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.222 110 G C 1.424 176.401 174.900 0.129 0.000 1.109 110 G CA 1.197 46.362 45.100 0.108 0.000 0.746 110 G HN 0.607 nan 8.290 nan 0.000 0.576 111 A N 0.175 123.058 122.820 0.104 0.000 1.930 111 A HA 0.258 4.577 4.320 -0.001 0.000 0.215 111 A C 2.403 180.052 177.584 0.109 0.000 1.176 111 A CA 0.920 53.029 52.037 0.119 0.000 0.632 111 A CB -0.270 18.799 19.000 0.115 0.000 0.819 111 A HN 0.346 nan 8.150 nan 0.000 0.445 112 L N -0.918 120.355 121.223 0.084 0.000 1.955 112 L HA -0.246 4.093 4.340 -0.001 0.000 0.213 112 L C 2.784 179.619 176.870 -0.057 0.000 1.072 112 L CA 2.043 56.899 54.840 0.026 0.000 0.755 112 L CB -0.465 41.596 42.059 0.004 0.000 0.888 112 L HN 0.402 nan 8.230 nan 0.000 0.432 113 R N -0.019 120.449 120.500 -0.054 0.000 2.103 113 R HA -0.163 4.177 4.340 -0.001 0.000 0.242 113 R C 1.959 178.279 176.300 0.032 0.000 1.142 113 R CA 1.843 57.919 56.100 -0.040 0.000 0.960 113 R CB -0.901 29.400 30.300 0.001 0.000 0.858 113 R HN 0.187 nan 8.270 nan 0.000 0.439 114 V N 0.705 120.664 119.914 0.075 0.000 2.407 114 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 114 V C 2.366 178.543 176.094 0.138 0.000 1.055 114 V CA 1.765 64.117 62.300 0.086 0.000 1.049 114 V CB -0.951 30.926 31.823 0.089 0.000 0.662 114 V HN 0.561 nan 8.190 nan 0.000 0.455 115 A N 0.278 123.193 122.820 0.158 0.000 1.851 115 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 115 A C 2.480 180.254 177.584 0.317 0.000 1.195 115 A CA 2.321 54.511 52.037 0.255 0.000 0.622 115 A CB -1.049 18.111 19.000 0.266 0.000 0.831 115 A HN 0.561 nan 8.150 nan 0.000 0.444 116 A N 0.409 123.370 122.820 0.235 0.000 1.859 116 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 116 A C 1.698 179.393 177.584 0.186 0.000 1.209 116 A CA 2.218 54.401 52.037 0.244 0.000 0.639 116 A CB -1.073 17.972 19.000 0.074 0.000 0.835 116 A HN 0.486 nan 8.150 nan 0.000 0.450 117 D N -1.327 119.150 120.400 0.129 0.000 2.265 117 D HA -0.134 4.506 4.640 -0.001 0.000 0.208 117 D C 1.448 177.843 176.300 0.158 0.000 0.977 117 D CA 1.382 55.445 54.000 0.105 0.000 0.871 117 D CB -0.380 40.457 40.800 0.063 0.000 0.925 117 D HN 0.605 nan 8.370 nan 0.000 0.485 118 F N 0.593 120.577 119.950 0.058 0.000 2.179 118 F HA -0.042 4.484 4.527 -0.001 0.000 0.292 118 F C 1.797 177.641 175.800 0.073 0.000 1.089 118 F CA 0.421 58.455 58.000 0.057 0.000 1.295 118 F CB -0.176 38.863 39.000 0.065 0.000 1.041 118 F HN -0.197 nan 8.300 nan 0.000 0.487 119 L N 1.550 122.801 121.223 0.047 0.000 1.944 119 L HA -0.176 4.163 4.340 -0.001 0.000 0.218 119 L C 2.889 179.705 176.870 -0.090 0.000 1.075 119 L CA 2.232 57.040 54.840 -0.053 0.000 0.767 119 L CB -1.991 40.157 42.059 0.147 0.000 0.890 119 L HN 0.323 nan 8.230 nan 0.000 0.434 120 A N -1.076 121.750 122.820 0.009 0.000 1.915 120 A HA -0.285 4.034 4.320 -0.001 0.000 0.220 120 A C 2.346 179.908 177.584 -0.036 0.000 1.198 120 A CA 2.226 54.266 52.037 0.005 0.000 0.647 120 A CB -0.514 18.512 19.000 0.042 0.000 0.825 120 A HN 0.398 nan 8.150 nan 0.000 0.456 121 K N -1.260 119.106 120.400 -0.056 0.000 2.305 121 K HA 0.038 4.357 4.320 -0.001 0.000 0.199 121 K C 0.376 176.905 176.600 -0.119 0.000 1.047 121 K CA 0.722 56.969 56.287 -0.067 0.000 0.976 121 K CB 0.015 32.493 32.500 -0.037 0.000 0.765 121 K HN 0.546 nan 8.250 nan 0.000 0.474 122 N N -0.360 118.202 118.700 -0.229 0.000 2.143 122 N HA 0.002 4.741 4.740 -0.001 0.000 0.229 122 N C 0.718 176.086 175.510 -0.236 0.000 1.294 122 N CA 0.328 53.223 53.050 -0.259 0.000 0.883 122 N CB 1.449 39.678 38.487 -0.432 0.000 1.148 122 N HN 0.167 nan 8.380 nan 0.000 0.511 123 T N -3.021 111.422 114.554 -0.185 0.000 2.964 123 T HA 0.042 4.391 4.350 -0.001 0.000 0.250 123 T C 0.846 175.519 174.700 -0.046 0.000 0.982 123 T CA 0.836 62.868 62.100 -0.114 0.000 0.959 123 T CB 0.129 68.936 68.868 -0.101 0.000 1.141 123 T HN 0.075 nan 8.240 nan 0.000 0.494 124 S N -0.260 115.419 115.700 -0.037 0.000 3.533 124 S HA -0.135 4.335 4.470 -0.001 0.000 0.287 124 S C -0.063 174.539 174.600 0.003 0.000 1.241 124 S CA 0.192 58.385 58.200 -0.012 0.000 0.858 124 S CB -2.798 60.401 63.200 -0.001 0.000 1.033 124 S HN 0.656 nan 8.310 nan 0.000 0.619 125 V N 1.770 121.684 119.914 -0.000 0.000 2.607 125 V HA 0.723 4.842 4.120 -0.001 0.000 0.289 125 V C 0.556 176.653 176.094 0.005 0.000 1.053 125 V CA -0.139 62.171 62.300 0.016 0.000 0.996 125 V CB 1.685 33.525 31.823 0.028 0.000 0.995 125 V HN 0.490 nan 8.190 nan 0.000 0.476 134 W N 3.998 125.119 121.300 -0.297 0.000 2.391 134 W HA 0.756 5.416 4.660 -0.001 0.000 0.311 134 W C -0.124 176.314 176.519 -0.136 0.000 1.087 134 W CA -0.760 56.478 57.345 -0.179 0.000 1.209 134 W CB 1.937 31.291 29.460 -0.178 0.000 1.273 134 W HN 0.583 nan 8.180 nan 0.000 0.482 135 V N 2.107 122.031 119.914 0.017 0.000 2.668 135 V HA 0.607 4.726 4.120 -0.001 0.000 0.304 135 V C 0.258 176.068 176.094 -0.474 0.000 1.071 135 V CA -1.031 61.148 62.300 -0.202 0.000 0.894 135 V CB 0.840 32.559 31.823 -0.173 0.000 1.008 135 V HN 0.654 nan 8.190 nan 0.000 0.425 136 S N 3.866 118.966 115.700 -1.001 0.000 2.516 136 S HA -0.064 4.406 4.470 -0.001 0.000 0.276 136 S C 0.130 174.509 174.600 -0.368 0.000 1.339 136 S CA 0.762 58.364 58.200 -0.996 0.000 1.013 136 S CB -0.032 62.663 63.200 -0.841 0.000 0.820 136 S HN 1.464 nan 8.310 nan 0.000 0.512 137 N N 2.061 120.629 118.700 -0.220 0.000 2.461 137 N HA 0.443 5.182 4.740 -0.001 0.000 0.284 137 N C -3.033 172.528 175.510 0.085 0.000 1.049 137 N CA -1.818 51.219 53.050 -0.022 0.000 0.889 137 N CB 1.989 40.496 38.487 0.033 0.000 1.365 137 N HN 0.443 nan 8.380 nan 0.000 0.499 138 P HA 0.388 nan 4.420 nan 0.000 0.293 138 P C -0.717 176.592 177.300 0.016 0.000 1.304 138 P CA -0.217 62.918 63.100 0.060 0.000 0.767 138 P CB 0.877 32.633 31.700 0.093 0.000 1.247 139 S N -2.706 113.016 115.700 0.036 0.000 2.720 139 S HA 0.476 4.945 4.470 -0.001 0.000 0.287 139 S C -1.620 173.101 174.600 0.202 0.000 1.168 139 S CA -0.705 57.559 58.200 0.106 0.000 0.832 139 S CB 0.566 63.835 63.200 0.114 0.000 1.166 139 S HN 0.588 nan 8.310 nan 0.000 0.493 140 W N 3.581 124.985 121.300 0.172 0.000 2.335 140 W HA 0.493 5.152 4.660 -0.002 0.000 0.306 140 W C -2.425 174.098 176.519 0.006 0.000 1.216 140 W CA -2.263 55.091 57.345 0.015 0.000 1.237 140 W CB 0.342 29.749 29.460 -0.088 0.000 1.243 140 W HN 0.469 nan 8.180 nan 0.000 0.493 141 P HA -0.218 nan 4.420 nan 0.000 0.229 141 P C 0.247 177.162 177.300 -0.642 0.000 1.147 141 P CA 1.601 64.452 63.100 -0.415 0.000 0.766 141 P CB 0.221 31.766 31.700 -0.258 0.000 0.775 142 N N -2.622 115.307 118.700 -1.286 0.000 2.197 142 N HA 0.037 4.776 4.740 -0.001 0.000 0.201 142 N C 1.306 176.420 175.510 -0.660 0.000 1.148 142 N CA 0.041 52.432 53.050 -1.098 0.000 0.883 142 N CB -0.324 37.169 38.487 -1.657 0.000 1.012 142 N HN 0.243 nan 8.380 nan 0.000 0.507 143 H N -0.015 118.788 119.070 -0.445 0.000 2.353 143 H HA -0.009 4.546 4.556 -0.001 0.000 0.300 143 H C 1.842 177.253 175.328 0.137 0.000 1.090 143 H CA 1.141 57.198 56.048 0.016 0.000 1.327 143 H CB 0.439 30.331 29.762 0.215 0.000 1.383 143 H HN 0.011 nan 8.280 nan 0.000 0.508 144 K N 0.514 120.996 120.400 0.137 0.000 1.978 144 K HA -0.151 4.168 4.320 -0.001 0.000 0.214 144 K C 2.369 178.995 176.600 0.044 0.000 1.049 144 K CA 1.757 58.097 56.287 0.089 0.000 0.939 144 K CB -0.206 32.290 32.500 -0.006 0.000 0.721 144 K HN 0.221 nan 8.250 nan 0.000 0.441 145 S N 1.155 116.820 115.700 -0.059 0.000 2.374 145 S HA -0.180 4.289 4.470 -0.001 0.000 0.227 145 S C 2.185 176.740 174.600 -0.076 0.000 1.037 145 S CA 1.906 60.059 58.200 -0.077 0.000 1.024 145 S CB -0.952 62.172 63.200 -0.127 0.000 0.861 145 S HN 0.342 nan 8.310 nan 0.000 0.456 146 V N -0.287 119.547 119.914 -0.135 0.000 2.237 146 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 146 V C 1.993 177.984 176.094 -0.172 0.000 1.046 146 V CA 1.718 63.893 62.300 -0.208 0.000 1.007 146 V CB -1.554 30.050 31.823 -0.365 0.000 0.638 146 V HN 0.331 nan 8.190 nan 0.000 0.445 147 F N 1.862 121.823 119.950 0.019 0.000 2.134 147 F HA -0.068 4.458 4.527 -0.001 0.000 0.299 147 F C 2.412 178.208 175.800 -0.008 0.000 1.097 147 F CA 1.996 60.005 58.000 0.015 0.000 1.264 147 F CB -1.227 37.780 39.000 0.012 0.000 1.001 147 F HN 0.199 nan 8.300 nan 0.000 0.479 148 N N -0.161 118.623 118.700 0.140 0.000 2.025 148 N HA -0.197 4.543 4.740 -0.001 0.000 0.194 148 N C 1.801 177.334 175.510 0.039 0.000 1.044 148 N CA 1.602 54.690 53.050 0.063 0.000 0.851 148 N CB -0.349 38.152 38.487 0.023 0.000 1.036 148 N HN 0.096 nan 8.380 nan 0.000 0.422 149 S N 0.259 115.969 115.700 0.017 0.000 2.462 149 S HA -0.127 4.342 4.470 -0.001 0.000 0.243 149 S C 1.656 176.264 174.600 0.015 0.000 1.003 149 S CA 0.985 59.187 58.200 0.003 0.000 0.970 149 S CB -0.142 63.049 63.200 -0.016 0.000 0.762 149 S HN 0.457 nan 8.310 nan 0.000 0.510 150 A N 0.285 123.128 122.820 0.039 0.000 2.308 150 A HA 0.549 4.868 4.320 -0.001 0.000 0.217 150 A C 1.301 178.917 177.584 0.052 0.000 1.216 150 A CA 0.386 52.454 52.037 0.052 0.000 0.864 150 A CB -0.443 18.608 19.000 0.085 0.000 0.902 150 A HN 0.903 nan 8.150 nan 0.000 0.499 151 G N -0.663 108.164 108.800 0.045 0.000 2.401 151 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.283 151 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.283 151 G C -0.480 174.439 174.900 0.031 0.000 1.117 151 G CA 0.327 45.444 45.100 0.028 0.000 1.051 151 G HN 0.365 nan 8.290 nan 0.000 0.510 155 V N 5.173 124.971 119.914 -0.194 0.000 2.328 155 V HA 0.511 4.630 4.120 -0.001 0.000 0.278 155 V C -0.061 175.842 176.094 -0.319 0.000 1.021 155 V CA -0.663 61.495 62.300 -0.237 0.000 0.838 155 V CB 0.964 32.716 31.823 -0.117 0.000 0.999 155 V HN 0.450 nan 8.190 nan 0.000 0.447 156 R N 3.272 123.456 120.500 -0.526 0.000 2.668 156 R HA 0.653 4.992 4.340 -0.001 0.000 0.279 156 R C -0.478 175.618 176.300 -0.340 0.000 0.976 156 R CA -0.685 55.021 56.100 -0.656 0.000 0.978 156 R CB 1.942 31.311 30.300 -1.553 0.000 1.133 156 R HN 0.651 nan 8.270 nan 0.000 0.484 157 E N 1.458 121.587 120.200 -0.118 0.000 2.179 157 E HA 0.267 4.616 4.350 -0.001 0.000 0.275 157 E C -0.867 175.941 176.600 0.346 0.000 0.945 157 E CA -0.632 55.805 56.400 0.062 0.000 0.792 157 E CB 1.360 31.053 29.700 -0.010 0.000 1.125 157 E HN 0.435 nan 8.360 nan 0.000 0.397 158 Y N 0.262 120.719 120.300 0.262 0.000 2.488 158 Y HA 0.765 5.314 4.550 -0.001 0.000 0.325 158 Y C -0.231 175.758 175.900 0.149 0.000 1.204 158 Y CA -1.486 56.728 58.100 0.191 0.000 1.229 158 Y CB 0.661 39.146 38.460 0.040 0.000 1.274 158 Y HN 0.420 nan 8.280 nan 0.000 0.493 159 A N 1.137 124.145 122.820 0.313 0.000 2.293 159 A HA 0.525 4.844 4.320 -0.001 0.000 0.302 159 A C -0.934 176.852 177.584 0.337 0.000 1.119 159 A CA -0.224 51.949 52.037 0.226 0.000 0.823 159 A CB 0.331 19.416 19.000 0.141 0.000 1.097 159 A HN 1.027 nan 8.150 nan 0.000 0.491 160 Y N -0.005 120.357 120.300 0.104 0.000 2.855 160 Y HA 0.230 4.779 4.550 -0.001 0.000 0.251 160 Y C -0.563 175.418 175.900 0.134 0.000 1.152 160 Y CA 0.089 58.255 58.100 0.109 0.000 1.201 160 Y CB 0.319 38.777 38.460 -0.004 0.000 1.392 160 Y HN 0.647 nan 8.280 nan 0.000 0.470 161 Y N 2.923 123.294 120.300 0.118 0.000 2.328 161 Y HA 0.412 4.962 4.550 -0.001 0.000 0.337 161 Y C -0.840 175.066 175.900 0.011 0.000 1.008 161 Y CA -1.834 56.294 58.100 0.046 0.000 1.129 161 Y CB 0.782 39.340 38.460 0.163 0.000 1.185 161 Y HN 0.198 nan 8.280 nan 0.000 0.476 162 D N 5.228 125.374 120.400 -0.424 0.000 2.411 162 D HA 0.389 5.029 4.640 -0.001 0.000 0.225 162 D C 0.714 176.483 176.300 -0.886 0.000 1.156 162 D CA 0.275 53.985 54.000 -0.483 0.000 0.874 162 D CB 1.008 41.654 40.800 -0.256 0.000 1.034 162 D HN 0.730 nan 8.370 nan 0.000 0.502 163 A N 4.393 126.703 122.820 -0.849 0.000 1.849 163 A HA -0.285 4.034 4.320 -0.001 0.000 0.216 163 A C 1.856 178.907 177.584 -0.890 0.000 1.225 163 A CA 1.790 53.315 52.037 -0.854 0.000 0.653 163 A CB -0.896 17.840 19.000 -0.439 0.000 0.844 163 A HN 0.748 nan 8.150 nan 0.000 0.453 164 E N -0.513 119.361 120.200 -0.544 0.000 2.332 164 E HA -0.296 4.053 4.350 -0.001 0.000 0.223 164 E C 0.731 177.128 176.600 -0.338 0.000 1.095 164 E CA 1.973 58.138 56.400 -0.391 0.000 0.897 164 E CB -0.364 29.208 29.700 -0.214 0.000 0.763 164 E HN 0.806 nan 8.360 nan 0.000 0.464 165 N N -1.398 117.123 118.700 -0.299 0.000 2.241 165 N HA 0.075 4.814 4.740 -0.001 0.000 0.238 165 N C -1.358 174.272 175.510 0.200 0.000 1.244 165 N CA -0.206 52.871 53.050 0.045 0.000 0.880 165 N CB 0.766 39.263 38.487 0.016 0.000 1.179 165 N HN 0.099 nan 8.380 nan 0.000 0.513 166 H N -0.173 118.754 119.070 -0.238 0.000 2.542 166 H HA -0.164 4.392 4.556 -0.001 0.000 0.313 166 H C -0.262 175.134 175.328 0.113 0.000 0.960 166 H CA 1.006 56.992 56.048 -0.103 0.000 1.032 166 H CB -1.623 28.106 29.762 -0.055 0.000 1.620 166 H HN 0.173 nan 8.280 nan 0.000 0.346 167 T N 0.187 114.773 114.554 0.054 0.000 2.718 167 T HA 0.350 4.699 4.350 -0.001 0.000 0.306 167 T C -0.853 173.876 174.700 0.050 0.000 1.485 167 T CA -1.033 61.146 62.100 0.131 0.000 0.997 167 T CB 1.180 70.093 68.868 0.075 0.000 1.504 167 T HN 0.405 nan 8.240 nan 0.000 0.497 168 L N 3.303 124.512 121.223 -0.023 0.000 2.462 168 L HA 0.270 4.610 4.340 -0.001 0.000 0.283 168 L C -0.120 176.680 176.870 -0.117 0.000 1.166 168 L CA -0.058 54.658 54.840 -0.207 0.000 0.964 168 L CB -0.021 41.866 42.059 -0.286 0.000 1.294 168 L HN 0.680 nan 8.230 nan 0.000 0.449 169 D N 3.566 123.907 120.400 -0.097 0.000 2.422 169 D HA -0.154 4.486 4.640 -0.001 0.000 0.263 169 D C 1.031 177.347 176.300 0.028 0.000 1.334 169 D CA 0.138 54.119 54.000 -0.033 0.000 1.105 169 D CB 0.182 40.955 40.800 -0.045 0.000 1.107 169 D HN 0.422 nan 8.370 nan 0.000 0.522 170 F N 2.234 122.112 119.950 -0.120 0.000 2.287 170 F HA -0.201 4.325 4.527 -0.001 0.000 0.301 170 F C 1.683 177.450 175.800 -0.055 0.000 1.069 170 F CA 1.128 59.067 58.000 -0.102 0.000 1.372 170 F CB 0.247 39.189 39.000 -0.097 0.000 1.056 170 F HN 0.355 nan 8.300 nan 0.000 0.523 171 D N -0.083 120.331 120.400 0.022 0.000 2.075 171 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 171 D C 2.380 178.640 176.300 -0.067 0.000 0.985 171 D CA 1.530 55.508 54.000 -0.037 0.000 0.834 171 D CB -0.733 40.068 40.800 0.001 0.000 0.987 171 D HN 0.295 nan 8.370 nan 0.000 0.452 172 A N 1.539 124.338 122.820 -0.034 0.000 2.070 172 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 172 A C 2.125 179.698 177.584 -0.019 0.000 1.159 172 A CA 0.610 52.638 52.037 -0.015 0.000 0.656 172 A CB -0.539 18.468 19.000 0.011 0.000 0.800 172 A HN 0.175 nan 8.150 nan 0.000 0.453 173 L N -0.298 120.888 121.223 -0.062 0.000 1.961 173 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 173 L C 2.348 179.106 176.870 -0.187 0.000 1.072 173 L CA 2.249 57.041 54.840 -0.080 0.000 0.749 173 L CB -1.036 40.921 42.059 -0.170 0.000 0.889 173 L HN 0.390 nan 8.230 nan 0.000 0.432 174 I N 0.482 120.852 120.570 -0.332 0.000 2.264 174 I HA -0.335 3.834 4.170 -0.001 0.000 0.248 174 I C 2.108 178.141 176.117 -0.140 0.000 1.111 174 I CA 1.645 62.778 61.300 -0.279 0.000 1.382 174 I CB -0.315 37.479 38.000 -0.343 0.000 1.060 174 I HN 0.412 nan 8.210 nan 0.000 0.418 175 N N -0.486 118.152 118.700 -0.104 0.000 2.171 175 N HA -0.144 4.596 4.740 -0.001 0.000 0.184 175 N C 1.822 177.303 175.510 -0.048 0.000 1.021 175 N CA 1.360 54.375 53.050 -0.058 0.000 0.854 175 N CB -0.094 38.372 38.487 -0.035 0.000 0.994 175 N HN 0.313 nan 8.380 nan 0.000 0.426 176 S N 0.190 115.865 115.700 -0.040 0.000 2.515 176 S HA 0.024 4.494 4.470 -0.001 0.000 0.231 176 S C 1.533 176.020 174.600 -0.189 0.000 0.987 176 S CA 0.607 58.795 58.200 -0.019 0.000 0.936 176 S CB -0.178 63.073 63.200 0.086 0.000 0.766 176 S HN 0.231 nan 8.310 nan 0.000 0.528 177 L N 1.150 122.212 121.223 -0.268 0.000 2.607 177 L HA 0.270 4.609 4.340 -0.001 0.000 0.228 177 L C 2.185 178.915 176.870 -0.233 0.000 1.123 177 L CA -0.029 54.506 54.840 -0.509 0.000 0.890 177 L CB -0.285 41.496 42.059 -0.464 0.000 1.103 177 L HN 0.296 nan 8.230 nan 0.000 0.468 178 N N 0.969 119.606 118.700 -0.105 0.000 2.381 178 N HA -0.157 4.582 4.740 -0.001 0.000 0.182 178 N C 0.934 176.445 175.510 0.001 0.000 1.025 178 N CA 1.026 54.071 53.050 -0.008 0.000 0.888 178 N CB 0.288 38.772 38.487 -0.006 0.000 0.965 178 N HN 0.571 nan 8.380 nan 0.000 0.438 179 E N -0.040 120.124 120.200 -0.059 0.000 2.465 179 E HA 0.223 4.572 4.350 -0.001 0.000 0.191 179 E C 0.370 177.012 176.600 0.069 0.000 1.053 179 E CA -0.328 56.105 56.400 0.056 0.000 0.869 179 E CB 0.306 30.114 29.700 0.181 0.000 0.977 179 E HN 0.154 nan 8.360 nan 0.000 0.483 180 A N 1.546 124.213 122.820 -0.255 0.000 2.498 180 A HA 0.061 4.381 4.320 -0.001 0.000 0.239 180 A C 0.097 177.789 177.584 0.180 0.000 1.068 180 A CA 0.041 51.865 52.037 -0.353 0.000 0.766 180 A CB 0.402 18.857 19.000 -0.910 0.000 1.003 180 A HN 0.169 nan 8.150 nan 0.000 0.497 181 Q N 0.032 119.991 119.800 0.266 0.000 2.195 181 Q HA 0.588 4.927 4.340 -0.001 0.000 0.250 181 Q C 0.123 176.309 176.000 0.311 0.000 0.988 181 Q CA -0.656 55.302 55.803 0.258 0.000 0.911 181 Q CB 1.742 30.599 28.738 0.199 0.000 1.258 181 Q HN 0.956 nan 8.270 nan 0.000 0.475 182 A N 0.104 123.055 122.820 0.219 0.000 2.477 182 A HA 0.454 4.773 4.320 -0.001 0.000 0.246 182 A C 0.912 178.607 177.584 0.185 0.000 1.078 182 A CA 0.805 52.959 52.037 0.195 0.000 0.770 182 A CB -0.574 18.483 19.000 0.095 0.000 1.011 182 A HN 0.966 nan 8.150 nan 0.000 0.494 183 G N 2.044 110.967 108.800 0.206 0.000 2.176 183 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.253 183 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.253 183 G C 0.035 175.034 174.900 0.165 0.000 0.979 183 G CA 0.478 45.674 45.100 0.160 0.000 0.641 183 G HN 0.846 nan 8.290 nan 0.000 0.530 184 D N -0.950 119.579 120.400 0.215 0.000 2.433 184 D HA 0.584 5.223 4.640 -0.001 0.000 0.255 184 D C 0.272 176.640 176.300 0.113 0.000 1.226 184 D CA -0.102 53.996 54.000 0.163 0.000 1.015 184 D CB 1.462 42.383 40.800 0.203 0.000 1.091 184 D HN 0.149 nan 8.370 nan 0.000 0.527 185 V N 1.447 121.395 119.914 0.056 0.000 2.407 185 V HA 0.261 4.381 4.120 -0.001 0.000 0.291 185 V C -0.613 175.406 176.094 -0.125 0.000 1.018 185 V CA -0.626 61.669 62.300 -0.009 0.000 0.842 185 V CB 1.700 33.503 31.823 -0.033 0.000 0.996 185 V HN 0.250 nan 8.190 nan 0.000 0.426 186 V N 6.973 126.734 119.914 -0.254 0.000 2.465 186 V HA 0.461 4.580 4.120 -0.001 0.000 0.279 186 V C -0.079 175.636 176.094 -0.631 0.000 1.045 186 V CA -0.520 61.450 62.300 -0.551 0.000 0.938 186 V CB 1.605 32.873 31.823 -0.924 0.000 0.986 186 V HN 0.697 nan 8.190 nan 0.000 0.467 187 L N 5.704 126.595 121.223 -0.553 0.000 2.298 187 L HA 0.668 5.007 4.340 -0.001 0.000 0.284 187 L C -1.388 175.265 176.870 -0.361 0.000 1.013 187 L CA -0.159 54.429 54.840 -0.420 0.000 0.824 187 L CB 0.788 42.705 42.059 -0.237 0.000 1.221 187 L HN 0.487 nan 8.230 nan 0.000 0.418 188 F N 2.315 122.186 119.950 -0.132 0.000 2.480 188 F HA 0.420 4.946 4.527 -0.001 0.000 0.329 188 F C -0.029 175.920 175.800 0.249 0.000 1.091 188 F CA -0.719 57.282 58.000 0.002 0.000 0.972 188 F CB 1.102 39.868 39.000 -0.389 0.000 1.150 188 F HN 0.397 nan 8.300 nan 0.000 0.467 189 H N 1.323 120.661 119.070 0.447 0.000 2.782 189 H HA 0.260 4.815 4.556 -0.001 0.000 0.285 189 H C 1.272 176.920 175.328 0.534 0.000 1.093 189 H CA -0.321 55.984 56.048 0.429 0.000 1.410 189 H CB 0.997 30.972 29.762 0.355 0.000 1.439 189 H HN 0.819 nan 8.280 nan 0.000 0.469 190 G N 2.401 111.510 108.800 0.514 0.000 2.475 190 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.220 190 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.220 190 G C 0.321 175.338 174.900 0.196 0.000 1.125 190 G CA 1.085 46.218 45.100 0.055 0.000 0.755 190 G HN 0.800 nan 8.290 nan 0.000 0.565 191 C N -5.134 114.449 119.300 0.471 0.000 3.275 191 C HA 0.549 5.008 4.460 -0.001 0.000 0.345 191 C C 0.036 175.292 174.990 0.442 0.000 1.257 191 C CA -1.046 58.258 59.018 0.477 0.000 1.203 191 C CB 0.594 28.599 27.740 0.441 0.000 1.492 191 C HN 0.862 nan 8.230 nan 0.000 0.484 192 C N 3.280 122.786 119.300 0.345 0.000 3.234 192 C HA -0.096 4.363 4.460 -0.001 0.000 0.291 192 C C 0.269 175.386 174.990 0.212 0.000 1.089 192 C CA 1.037 60.164 59.018 0.182 0.000 2.493 192 C CB -2.636 25.101 27.740 -0.005 0.000 1.512 192 C HN 1.231 nan 8.230 nan 0.000 0.495 193 H N 2.635 121.846 119.070 0.236 0.000 3.026 193 H HA 0.200 4.755 4.556 -0.001 0.000 0.289 193 H C 0.371 175.792 175.328 0.154 0.000 1.022 193 H CA 0.967 57.161 56.048 0.244 0.000 1.477 193 H CB 0.529 30.339 29.762 0.079 0.000 1.510 193 H HN 0.742 nan 8.280 nan 0.000 0.535 194 N N 7.085 125.732 118.700 -0.087 0.000 2.444 194 N HA 0.198 4.937 4.740 -0.001 0.000 0.262 194 N C -2.500 172.852 175.510 -0.264 0.000 0.974 194 N CA -2.192 50.810 53.050 -0.080 0.000 0.933 194 N CB 1.550 40.067 38.487 0.050 0.000 1.137 194 N HN 0.339 nan 8.380 nan 0.000 0.498 195 P HA 0.209 nan 4.420 nan 0.000 0.276 195 P C 0.338 177.344 177.300 -0.490 0.000 1.585 195 P CA -0.035 62.836 63.100 -0.383 0.000 1.162 195 P CB 0.389 31.798 31.700 -0.486 0.000 1.556 196 T N -4.349 110.082 114.554 -0.205 0.000 2.866 196 T HA 0.292 4.642 4.350 -0.001 0.000 0.250 196 T C 1.578 176.302 174.700 0.041 0.000 1.033 196 T CA 1.185 63.089 62.100 -0.327 0.000 1.145 196 T CB -0.981 67.612 68.868 -0.458 0.000 0.866 196 T HN 0.142 nan 8.240 nan 0.000 0.434 197 G N 1.372 110.278 108.800 0.177 0.000 2.138 197 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.193 197 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.193 197 G C -0.094 174.939 174.900 0.221 0.000 0.998 197 G CA -0.146 45.077 45.100 0.204 0.000 0.668 197 G HN 0.599 nan 8.290 nan 0.000 0.516 198 I N 0.860 121.569 120.570 0.233 0.000 2.404 198 I HA 0.528 4.697 4.170 -0.001 0.000 0.293 198 I C -0.835 175.446 176.117 0.273 0.000 0.992 198 I CA -0.507 60.925 61.300 0.220 0.000 1.149 198 I CB 1.792 39.901 38.000 0.182 0.000 1.315 198 I HN -0.087 nan 8.210 nan 0.000 0.446 199 D N 6.522 127.058 120.400 0.226 0.000 2.527 199 D HA 0.519 5.158 4.640 -0.001 0.000 0.233 199 D C -2.512 173.824 176.300 0.060 0.000 1.063 199 D CA -1.141 53.020 54.000 0.269 0.000 0.880 199 D CB 1.922 42.950 40.800 0.379 0.000 1.457 199 D HN 0.193 nan 8.370 nan 0.000 0.475 200 P HA 0.155 nan 4.420 nan 0.000 0.274 200 P C 0.014 177.085 177.300 -0.382 0.000 1.231 200 P CA -0.459 62.332 63.100 -0.514 0.000 0.790 200 P CB 0.256 31.291 31.700 -1.107 0.000 0.951 201 T N -0.719 113.669 114.554 -0.277 0.000 2.766 201 T HA 0.089 4.438 4.350 -0.001 0.000 0.295 201 T C 1.367 176.150 174.700 0.139 0.000 1.024 201 T CA -0.528 61.548 62.100 -0.039 0.000 1.018 201 T CB 0.115 68.920 68.868 -0.104 0.000 1.002 201 T HN 0.263 nan 8.240 nan 0.000 0.532 202 L N 0.267 121.637 121.223 0.245 0.000 2.079 202 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 202 L C 2.959 179.951 176.870 0.205 0.000 1.081 202 L CA 1.677 56.705 54.840 0.313 0.000 0.752 202 L CB -0.444 41.721 42.059 0.176 0.000 0.896 202 L HN 0.822 nan 8.230 nan 0.000 0.433 203 E N -0.457 119.780 120.200 0.062 0.000 2.015 203 E HA -0.269 4.080 4.350 -0.001 0.000 0.191 203 E C 2.002 178.559 176.600 -0.073 0.000 0.991 203 E CA 1.393 57.789 56.400 -0.007 0.000 0.802 203 E CB -0.227 29.438 29.700 -0.059 0.000 0.759 203 E HN 0.639 nan 8.360 nan 0.000 0.447 204 Q N -0.255 119.375 119.800 -0.283 0.000 2.248 204 Q HA -0.205 4.134 4.340 -0.001 0.000 0.208 204 Q C 1.920 177.794 176.000 -0.210 0.000 0.984 204 Q CA 1.461 56.909 55.803 -0.592 0.000 0.875 204 Q CB -0.319 27.765 28.738 -1.090 0.000 0.910 204 Q HN 0.443 nan 8.270 nan 0.000 0.433 205 W N 1.006 122.319 121.300 0.022 0.000 2.407 205 W HA -0.101 4.558 4.660 -0.001 0.000 0.305 205 W C 2.556 179.137 176.519 0.103 0.000 1.196 205 W CA 0.130 57.555 57.345 0.133 0.000 1.311 205 W CB 0.060 29.603 29.460 0.138 0.000 1.135 205 W HN 0.103 nan 8.180 nan 0.000 0.514 206 Q N -0.147 119.826 119.800 0.288 0.000 2.181 206 Q HA -0.160 4.179 4.340 -0.001 0.000 0.205 206 Q C 1.981 178.028 176.000 0.078 0.000 0.980 206 Q CA 1.821 57.708 55.803 0.141 0.000 0.862 206 Q CB -0.797 27.997 28.738 0.094 0.000 0.905 206 Q HN 0.222 nan 8.270 nan 0.000 0.429 207 T N 0.970 115.592 114.554 0.114 0.000 2.698 207 T HA -0.013 4.336 4.350 -0.001 0.000 0.260 207 T C 2.039 176.811 174.700 0.119 0.000 1.044 207 T CA 0.728 62.906 62.100 0.129 0.000 1.149 207 T CB -0.158 68.850 68.868 0.232 0.000 0.864 207 T HN 0.187 nan 8.240 nan 0.000 0.419 208 L N 1.037 122.390 121.223 0.216 0.000 2.043 208 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 208 L C 3.014 179.892 176.870 0.013 0.000 1.075 208 L CA 1.433 56.400 54.840 0.213 0.000 0.752 208 L CB -0.770 41.489 42.059 0.333 0.000 0.891 208 L HN 0.237 nan 8.230 nan 0.000 0.432 209 A N -0.637 122.021 122.820 -0.270 0.000 1.940 209 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 209 A C 2.269 179.720 177.584 -0.222 0.000 1.176 209 A CA 1.812 53.428 52.037 -0.702 0.000 0.631 209 A CB -0.470 18.165 19.000 -0.608 0.000 0.814 209 A HN 0.501 nan 8.150 nan 0.000 0.446 210 Q N -0.682 119.041 119.800 -0.128 0.000 2.046 210 Q HA -0.059 4.280 4.340 -0.001 0.000 0.200 210 Q C 2.116 178.023 176.000 -0.155 0.000 0.975 210 Q CA 1.156 56.894 55.803 -0.108 0.000 0.836 210 Q CB -0.237 28.465 28.738 -0.061 0.000 0.896 210 Q HN 0.685 nan 8.270 nan 0.000 0.428 211 L N 0.133 121.265 121.223 -0.153 0.000 1.924 211 L HA -0.279 4.060 4.340 -0.001 0.000 0.222 211 L C 2.650 179.228 176.870 -0.486 0.000 1.081 211 L CA 1.690 56.358 54.840 -0.287 0.000 0.780 211 L CB -1.038 40.864 42.059 -0.261 0.000 0.891 211 L HN 0.351 nan 8.230 nan 0.000 0.434 212 S N -0.653 114.756 115.700 -0.485 0.000 2.422 212 S HA -0.256 4.213 4.470 -0.001 0.000 0.241 212 S C 1.819 176.223 174.600 -0.326 0.000 1.076 212 S CA 2.160 60.106 58.200 -0.422 0.000 1.066 212 S CB -0.751 62.779 63.200 0.549 0.000 0.890 212 S HN 0.238 nan 8.310 nan 0.000 0.465 213 V N 1.869 121.602 119.914 -0.302 0.000 2.244 213 V HA -0.114 4.006 4.120 -0.001 0.000 0.244 213 V C 2.774 178.678 176.094 -0.316 0.000 1.042 213 V CA 2.241 64.307 62.300 -0.390 0.000 1.006 213 V CB -0.845 30.762 31.823 -0.361 0.000 0.641 213 V HN 0.674 nan 8.190 nan 0.000 0.446 214 E N 0.047 120.068 120.200 -0.298 0.000 2.130 214 E HA -0.298 4.051 4.350 -0.001 0.000 0.196 214 E C 1.926 178.349 176.600 -0.295 0.000 0.998 214 E CA 1.654 57.902 56.400 -0.254 0.000 0.806 214 E CB -0.011 29.557 29.700 -0.221 0.000 0.738 214 E HN 0.445 nan 8.360 nan 0.000 0.459 215 K N -1.044 119.067 120.400 -0.482 0.000 2.404 215 K HA 0.097 4.416 4.320 -0.001 0.000 0.194 215 K C 0.435 176.774 176.600 -0.435 0.000 1.023 215 K CA 0.542 56.514 56.287 -0.525 0.000 1.094 215 K CB 0.590 32.594 32.500 -0.827 0.000 0.841 215 K HN 0.295 nan 8.250 nan 0.000 0.523 216 G N 1.264 109.869 108.800 -0.325 0.000 2.272 216 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.280 216 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.280 216 G C -0.617 174.345 174.900 0.103 0.000 1.067 216 G CA -0.169 44.872 45.100 -0.098 0.000 0.902 216 G HN 0.103 nan 8.290 nan 0.000 0.500 217 W N -0.850 120.493 121.300 0.071 0.000 2.436 217 W HA 0.685 5.345 4.660 -0.001 0.000 0.347 217 W C 0.409 177.040 176.519 0.186 0.000 1.136 217 W CA -1.796 55.612 57.345 0.105 0.000 1.286 217 W CB 0.780 30.297 29.460 0.095 0.000 1.253 217 W HN 0.032 nan 8.180 nan 0.000 0.617 218 L N 5.560 127.028 121.223 0.409 0.000 2.259 218 L HA 0.286 4.626 4.340 -0.001 0.000 0.288 218 L C -2.059 174.976 176.870 0.275 0.000 1.051 218 L CA -1.644 53.389 54.840 0.322 0.000 0.824 218 L CB 1.109 43.302 42.059 0.223 0.000 1.206 218 L HN -0.059 nan 8.230 nan 0.000 0.429 219 P HA 0.225 nan 4.420 nan 0.000 0.284 219 P C -1.008 176.340 177.300 0.080 0.000 1.253 219 P CA -0.406 62.798 63.100 0.173 0.000 0.800 219 P CB 1.566 33.453 31.700 0.312 0.000 0.961 220 L N 3.843 125.011 121.223 -0.091 0.000 2.388 220 L HA 0.458 4.797 4.340 -0.001 0.000 0.267 220 L C -1.106 175.736 176.870 -0.046 0.000 0.995 220 L CA -0.869 53.986 54.840 0.026 0.000 0.864 220 L CB 0.188 42.293 42.059 0.077 0.000 1.216 220 L HN 0.171 nan 8.230 nan 0.000 0.430 221 F N 2.542 122.555 119.950 0.106 0.000 2.427 221 F HA 0.196 4.722 4.527 -0.001 0.000 0.352 221 F C 0.572 176.456 175.800 0.140 0.000 1.100 221 F CA -0.086 57.970 58.000 0.092 0.000 1.191 221 F CB 0.911 39.872 39.000 -0.065 0.000 1.128 221 F HN 0.411 nan 8.300 nan 0.000 0.533 222 D N 3.930 124.539 120.400 0.349 0.000 2.473 222 D HA 0.152 4.792 4.640 -0.001 0.000 0.226 222 D C -1.304 175.193 176.300 0.328 0.000 1.089 222 D CA -0.186 53.987 54.000 0.288 0.000 0.883 222 D CB 0.037 40.981 40.800 0.240 0.000 1.029 222 D HN 0.105 nan 8.370 nan 0.000 0.517 223 F N 3.018 123.024 119.950 0.094 0.000 2.313 223 F HA 0.533 5.060 4.527 -0.001 0.000 0.369 223 F C 0.350 176.106 175.800 -0.074 0.000 1.109 223 F CA -1.461 56.560 58.000 0.035 0.000 1.132 223 F CB 0.968 39.957 39.000 -0.018 0.000 1.291 223 F HN 0.426 nan 8.300 nan 0.000 0.496 224 A N 4.667 127.484 122.820 -0.004 0.000 2.624 224 A HA 0.336 4.656 4.320 -0.001 0.000 0.287 224 A C -0.850 176.294 177.584 -0.733 0.000 1.087 224 A CA 0.004 51.798 52.037 -0.406 0.000 0.964 224 A CB -0.357 18.326 19.000 -0.528 0.000 1.231 224 A HN 0.593 nan 8.150 nan 0.000 0.551 225 Y N -0.555 119.630 120.300 -0.192 0.000 2.898 225 Y HA 0.227 4.776 4.550 -0.001 0.000 0.249 225 Y C 0.440 176.366 175.900 0.043 0.000 1.108 225 Y CA -0.673 57.369 58.100 -0.096 0.000 1.184 225 Y CB -0.020 38.373 38.460 -0.111 0.000 1.245 225 Y HN 0.456 nan 8.280 nan 0.000 0.611 226 Q N 1.063 120.704 119.800 -0.265 0.000 2.239 226 Q HA 0.346 4.685 4.340 -0.001 0.000 0.286 226 Q C 1.169 177.192 176.000 0.039 0.000 1.102 226 Q CA 1.742 57.378 55.803 -0.279 0.000 0.936 226 Q CB 0.189 28.465 28.738 -0.770 0.000 1.127 226 Q HN 0.770 nan 8.270 nan 0.000 0.380 227 G N 3.333 112.191 108.800 0.097 0.000 2.284 227 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.201 227 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.201 227 G C 0.090 174.921 174.900 -0.114 0.000 0.998 227 G CA -0.027 45.036 45.100 -0.061 0.000 0.651 227 G HN 0.626 nan 8.290 nan 0.000 0.489 228 F N 1.704 121.672 119.950 0.031 0.000 2.727 228 F HA 0.656 5.182 4.527 -0.001 0.000 0.302 228 F C 2.265 178.092 175.800 0.045 0.000 1.097 228 F CA 0.948 58.972 58.000 0.040 0.000 1.330 228 F CB 0.297 39.348 39.000 0.085 0.000 1.084 228 F HN 0.382 nan 8.300 nan 0.000 0.578 229 A N 0.504 123.462 122.820 0.230 0.000 1.972 229 A HA 0.181 4.500 4.320 -0.001 0.000 0.219 229 A C 2.185 179.835 177.584 0.110 0.000 1.467 229 A CA 0.560 52.704 52.037 0.178 0.000 0.631 229 A CB -0.075 19.049 19.000 0.206 0.000 1.143 229 A HN 0.177 nan 8.150 nan 0.000 0.502 230 R N -1.710 118.845 120.500 0.091 0.000 2.098 230 R HA 0.421 4.760 4.340 -0.001 0.000 0.203 230 R C 0.751 177.050 176.300 -0.002 0.000 1.166 230 R CA 0.697 56.826 56.100 0.047 0.000 1.090 230 R CB 0.446 30.780 30.300 0.058 0.000 0.992 230 R HN 0.625 nan 8.270 nan 0.000 0.477 234 E N 1.726 121.934 120.200 0.013 0.000 2.106 234 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 234 E C 1.607 178.226 176.600 0.031 0.000 0.984 234 E CA 1.622 58.037 56.400 0.024 0.000 0.806 234 E CB 0.080 29.786 29.700 0.011 0.000 0.750 234 E HN 0.497 nan 8.360 nan 0.000 0.458 235 E N 1.363 121.580 120.200 0.029 0.000 2.058 235 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 235 E C 1.634 178.271 176.600 0.061 0.000 0.997 235 E CA 1.329 57.752 56.400 0.039 0.000 0.801 235 E CB -0.162 29.561 29.700 0.038 0.000 0.746 235 E HN 0.147 nan 8.360 nan 0.000 0.450 236 D N -0.429 120.034 120.400 0.105 0.000 2.351 236 D HA -0.058 4.581 4.640 -0.001 0.000 0.216 236 D C 0.819 177.195 176.300 0.126 0.000 0.968 236 D CA 0.966 55.070 54.000 0.173 0.000 0.899 236 D CB -0.025 40.943 40.800 0.280 0.000 0.907 236 D HN 0.210 nan 8.370 nan 0.000 0.514 237 A N 0.032 122.884 122.820 0.053 0.000 2.423 237 A HA 0.091 4.410 4.320 -0.001 0.000 0.246 237 A C 1.680 179.114 177.584 -0.249 0.000 1.278 237 A CA -0.217 51.745 52.037 -0.124 0.000 0.903 237 A CB 0.005 19.010 19.000 0.009 0.000 0.997 237 A HN 0.046 nan 8.150 nan 0.000 0.510 238 E N 0.228 120.307 120.200 -0.201 0.000 2.023 238 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 238 E C 2.180 178.585 176.600 -0.325 0.000 1.003 238 E CA 1.180 57.472 56.400 -0.180 0.000 0.809 238 E CB -0.296 29.363 29.700 -0.069 0.000 0.755 238 E HN 0.583 nan 8.360 nan 0.000 0.449 239 G N 1.963 110.333 108.800 -0.718 0.000 2.491 239 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.218 239 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.218 239 G C 1.574 176.042 174.900 -0.720 0.000 1.180 239 G CA 0.669 45.056 45.100 -1.188 0.000 0.774 239 G HN 0.150 nan 8.290 nan 0.000 0.562 240 L N -0.043 120.572 121.223 -1.013 0.000 2.012 240 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 240 L C 3.214 179.870 176.870 -0.355 0.000 1.073 240 L CA 1.580 55.793 54.840 -1.046 0.000 0.748 240 L CB -0.219 41.166 42.059 -1.124 0.000 0.891 240 L HN 0.212 nan 8.230 nan 0.000 0.431 241 R N -0.577 119.789 120.500 -0.224 0.000 2.148 241 R HA -0.106 4.233 4.340 -0.001 0.000 0.227 241 R C 2.235 178.538 176.300 0.005 0.000 1.103 241 R CA 1.012 57.087 56.100 -0.043 0.000 0.983 241 R CB -0.365 29.927 30.300 -0.014 0.000 0.874 241 R HN 0.463 nan 8.270 nan 0.000 0.451 242 A N 0.824 123.651 122.820 0.012 0.000 1.855 242 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 242 A C 1.791 179.439 177.584 0.106 0.000 1.191 242 A CA 1.051 53.130 52.037 0.071 0.000 0.613 242 A CB -0.606 18.467 19.000 0.122 0.000 0.829 242 A HN 0.164 nan 8.150 nan 0.000 0.442 243 F N 0.415 120.347 119.950 -0.030 0.000 2.065 243 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 243 F C 2.878 178.680 175.800 0.002 0.000 1.112 243 F CA 1.295 59.283 58.000 -0.020 0.000 1.212 243 F CB -0.811 38.178 39.000 -0.019 0.000 0.975 243 F HN 0.257 nan 8.300 nan 0.000 0.476 244 A N -0.189 122.719 122.820 0.147 0.000 1.997 244 A HA -0.184 4.135 4.320 -0.001 0.000 0.221 244 A C 2.386 179.993 177.584 0.040 0.000 1.172 244 A CA 2.000 54.058 52.037 0.036 0.000 0.645 244 A CB -1.338 17.616 19.000 -0.077 0.000 0.813 244 A HN 0.372 nan 8.150 nan 0.000 0.454 245 A N -0.477 122.377 122.820 0.056 0.000 1.873 245 A HA -0.082 4.238 4.320 -0.001 0.000 0.215 245 A C 2.279 179.899 177.584 0.060 0.000 1.186 245 A CA 1.818 53.878 52.037 0.039 0.000 0.616 245 A CB -0.480 18.537 19.000 0.028 0.000 0.823 245 A HN 0.505 nan 8.150 nan 0.000 0.442 246 M N -0.344 119.322 119.600 0.111 0.000 2.062 246 M HA -0.019 4.460 4.480 -0.001 0.000 0.259 246 M C 0.707 177.091 176.300 0.139 0.000 1.076 246 M CA 0.831 56.199 55.300 0.114 0.000 1.122 246 M CB -1.651 31.027 32.600 0.130 0.000 1.312 246 M HN 0.409 nan 8.290 nan 0.000 0.412 247 H N 0.555 119.647 119.070 0.038 0.000 2.836 247 H HA 0.046 4.601 4.556 -0.001 0.000 0.368 247 H C 0.947 176.304 175.328 0.049 0.000 1.164 247 H CA 0.671 56.766 56.048 0.078 0.000 1.425 247 H CB 0.430 30.301 29.762 0.183 0.000 1.414 247 H HN 0.096 nan 8.280 nan 0.000 0.614 248 K N -0.120 120.385 120.400 0.175 0.000 2.365 248 K HA 0.131 4.450 4.320 -0.001 0.000 0.195 248 K C -0.510 176.167 176.600 0.129 0.000 1.079 248 K CA 0.383 56.731 56.287 0.101 0.000 0.979 248 K CB 0.828 33.363 32.500 0.058 0.000 0.929 248 K HN 0.693 nan 8.250 nan 0.000 0.523 249 E N 0.431 120.755 120.200 0.206 0.000 2.272 249 E HA 0.441 4.791 4.350 -0.001 0.000 0.269 249 E C -1.602 175.160 176.600 0.271 0.000 0.877 249 E CA -0.797 55.730 56.400 0.211 0.000 0.755 249 E CB 2.541 32.360 29.700 0.197 0.000 1.192 249 E HN -0.047 nan 8.360 nan 0.000 0.422 250 L N 2.532 123.893 121.223 0.229 0.000 2.612 250 L HA 0.488 4.827 4.340 -0.001 0.000 0.256 250 L C -1.921 175.094 176.870 0.242 0.000 0.949 250 L CA -0.595 54.397 54.840 0.254 0.000 0.867 250 L CB 2.023 44.214 42.059 0.219 0.000 1.417 250 L HN 0.536 nan 8.230 nan 0.000 0.414 251 I N 3.885 124.616 120.570 0.269 0.000 2.498 251 I HA 0.577 4.746 4.170 -0.001 0.000 0.290 251 I C -1.066 175.223 176.117 0.287 0.000 1.032 251 I CA -0.764 60.690 61.300 0.257 0.000 1.073 251 I CB 1.984 40.137 38.000 0.255 0.000 1.251 251 I HN 0.204 nan 8.210 nan 0.000 0.426 252 V N 4.285 124.354 119.914 0.259 0.000 2.525 252 V HA 0.608 4.727 4.120 -0.001 0.000 0.299 252 V C 0.131 176.346 176.094 0.202 0.000 1.034 252 V CA -0.687 61.764 62.300 0.252 0.000 0.863 252 V CB 1.715 33.667 31.823 0.215 0.000 0.999 252 V HN 0.853 nan 8.190 nan 0.000 0.423 253 A N 3.528 126.476 122.820 0.214 0.000 2.322 253 A HA 0.769 5.088 4.320 -0.001 0.000 0.327 253 A C 0.285 177.942 177.584 0.122 0.000 1.394 253 A CA -0.372 51.763 52.037 0.164 0.000 0.921 253 A CB 0.320 19.429 19.000 0.181 0.000 1.153 253 A HN 0.824 nan 8.150 nan 0.000 0.523 254 S N 1.316 117.040 115.700 0.040 0.000 2.565 254 S HA 0.762 5.232 4.470 -0.001 0.000 0.290 254 S C 0.120 174.588 174.600 -0.221 0.000 1.150 254 S CA -0.549 57.586 58.200 -0.108 0.000 1.058 254 S CB 1.586 64.659 63.200 -0.213 0.000 1.032 254 S HN 1.176 nan 8.310 nan 0.000 0.510 255 S N 0.623 116.106 115.700 -0.361 0.000 2.547 255 S HA 0.524 4.993 4.470 -0.001 0.000 0.281 255 S C -1.020 173.329 174.600 -0.419 0.000 1.118 255 S CA -0.682 57.324 58.200 -0.324 0.000 0.947 255 S CB 0.650 63.707 63.200 -0.239 0.000 1.053 255 S HN 0.608 nan 8.310 nan 0.000 0.482 256 Y N 2.405 122.647 120.300 -0.097 0.000 2.457 256 Y HA 0.267 4.816 4.550 -0.001 0.000 0.263 256 Y C 2.457 178.318 175.900 -0.065 0.000 1.164 256 Y CA 0.041 58.104 58.100 -0.061 0.000 1.274 256 Y CB -0.033 38.306 38.460 -0.202 0.000 1.097 256 Y HN 0.669 nan 8.280 nan 0.000 0.523 257 S N 0.123 115.801 115.700 -0.037 0.000 2.420 257 S HA -0.228 4.241 4.470 -0.001 0.000 0.237 257 S C 1.850 176.260 174.600 -0.317 0.000 1.023 257 S CA 1.801 59.908 58.200 -0.154 0.000 0.991 257 S CB -0.071 63.091 63.200 -0.063 0.000 0.792 257 S HN 0.449 nan 8.310 nan 0.000 0.488 258 K N 0.590 120.901 120.400 -0.148 0.000 2.329 258 K HA 0.168 4.488 4.320 -0.001 0.000 0.198 258 K C 1.609 178.389 176.600 0.300 0.000 1.085 258 K CA 0.522 56.785 56.287 -0.040 0.000 0.961 258 K CB 0.052 32.404 32.500 -0.248 0.000 0.971 258 K HN 0.514 nan 8.250 nan 0.000 0.502 259 N N -0.461 118.470 118.700 0.385 0.000 2.494 259 N HA -0.065 4.674 4.740 -0.001 0.000 0.182 259 N C 0.385 176.051 175.510 0.259 0.000 1.076 259 N CA 0.614 53.915 53.050 0.418 0.000 0.908 259 N CB 0.161 38.905 38.487 0.428 0.000 0.967 259 N HN 0.019 nan 8.380 nan 0.000 0.449 260 F N -0.059 119.950 119.950 0.098 0.000 2.775 260 F HA 0.408 4.934 4.527 -0.001 0.000 0.313 260 F C 1.363 177.081 175.800 -0.137 0.000 1.121 260 F CA -0.427 57.566 58.000 -0.012 0.000 1.206 260 F CB 0.897 39.801 39.000 -0.159 0.000 1.052 260 F HN 0.067 nan 8.300 nan 0.000 0.524 261 G N 1.346 110.077 108.800 -0.115 0.000 2.337 261 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.290 261 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.290 261 G C 0.687 175.324 174.900 -0.440 0.000 1.003 261 G CA 0.484 45.340 45.100 -0.408 0.000 0.825 261 G HN 0.450 nan 8.290 nan 0.000 0.509 262 L N -0.228 120.788 121.223 -0.345 0.000 2.851 262 L HA 0.245 4.584 4.340 -0.001 0.000 0.237 262 L C 2.106 178.902 176.870 -0.124 0.000 1.257 262 L CA -0.705 54.036 54.840 -0.165 0.000 1.061 262 L CB -0.418 41.592 42.059 -0.082 0.000 1.372 262 L HN 0.328 nan 8.230 nan 0.000 0.493 263 Y N 0.355 120.670 120.300 0.024 0.000 2.096 263 Y HA -0.408 4.141 4.550 -0.001 0.000 0.276 263 Y C 2.253 178.146 175.900 -0.013 0.000 1.209 263 Y CA 2.126 60.225 58.100 -0.001 0.000 1.137 263 Y CB -0.913 37.545 38.460 -0.002 0.000 0.956 263 Y HN 0.564 nan 8.280 nan 0.000 0.506 264 N N -0.448 118.345 118.700 0.155 0.000 2.322 264 N HA -0.039 4.701 4.740 -0.001 0.000 0.194 264 N C 0.522 176.038 175.510 0.010 0.000 1.126 264 N CA 0.293 53.384 53.050 0.068 0.000 0.845 264 N CB 0.077 38.595 38.487 0.051 0.000 0.976 264 N HN 0.439 nan 8.380 nan 0.000 0.475 265 E N 1.002 121.200 120.200 -0.004 0.000 2.481 265 E HA 0.064 4.413 4.350 -0.001 0.000 0.198 265 E C -0.352 176.216 176.600 -0.052 0.000 1.027 265 E CA -0.256 56.123 56.400 -0.035 0.000 0.900 265 E CB 0.354 30.043 29.700 -0.019 0.000 0.993 265 E HN 0.236 nan 8.360 nan 0.000 0.482 266 R N 0.294 120.773 120.500 -0.036 0.000 2.362 266 R HA -0.116 4.223 4.340 -0.001 0.000 0.325 266 R C -0.738 175.522 176.300 -0.067 0.000 1.082 266 R CA 0.268 56.339 56.100 -0.048 0.000 0.940 266 R CB -2.668 27.587 30.300 -0.074 0.000 2.664 266 R HN -0.023 nan 8.270 nan 0.000 0.501 267 V N 0.668 120.568 119.914 -0.024 0.000 2.482 267 V HA 0.925 5.044 4.120 -0.001 0.000 0.295 267 V C 0.913 177.097 176.094 0.149 0.000 1.026 267 V CA -0.114 62.203 62.300 0.027 0.000 0.856 267 V CB 2.313 34.151 31.823 0.026 0.000 1.001 267 V HN 0.903 nan 8.190 nan 0.000 0.424 268 G N 2.420 111.327 108.800 0.179 0.000 2.606 268 G HA2 0.964 4.923 3.960 -0.001 0.000 0.300 268 G HA3 0.964 4.923 3.960 -0.001 0.000 0.300 268 G C -1.358 173.682 174.900 0.233 0.000 1.360 268 G CA -0.065 45.111 45.100 0.127 0.000 0.783 268 G HN 1.260 nan 8.290 nan 0.000 0.484 269 A N -1.857 121.036 122.820 0.123 0.000 2.594 269 A HA 0.721 5.040 4.320 -0.001 0.000 0.291 269 A C -1.398 176.267 177.584 0.135 0.000 1.105 269 A CA -0.356 51.803 52.037 0.203 0.000 0.694 269 A CB 1.531 20.710 19.000 0.297 0.000 1.291 269 A HN 1.807 nan 8.150 nan 0.000 0.410 270 C N 1.378 120.780 119.300 0.170 0.000 2.383 270 C HA 0.781 5.240 4.460 -0.001 0.000 0.330 270 C C -0.267 174.820 174.990 0.162 0.000 1.168 270 C CA -0.004 59.111 59.018 0.161 0.000 1.374 270 C CB -0.174 27.663 27.740 0.162 0.000 2.014 270 C HN 0.819 nan 8.230 nan 0.000 0.439 271 T N 6.471 121.114 114.554 0.148 0.000 2.797 271 T HA 0.467 4.817 4.350 -0.001 0.000 0.279 271 T C -0.638 174.154 174.700 0.153 0.000 0.991 271 T CA -0.389 61.797 62.100 0.143 0.000 0.979 271 T CB 1.299 70.273 68.868 0.176 0.000 0.943 271 T HN 0.591 nan 8.240 nan 0.000 0.444 272 L N 3.996 125.272 121.223 0.089 0.000 2.298 272 L HA 0.554 4.894 4.340 -0.001 0.000 0.284 272 L C -0.876 176.032 176.870 0.064 0.000 1.013 272 L CA -0.790 54.096 54.840 0.078 0.000 0.824 272 L CB 1.223 43.300 42.059 0.030 0.000 1.221 272 L HN 0.434 nan 8.230 nan 0.000 0.418 273 V N 3.871 123.842 119.914 0.094 0.000 2.472 273 V HA 0.798 4.918 4.120 -0.001 0.000 0.290 273 V C 0.290 176.428 176.094 0.074 0.000 1.037 273 V CA -0.380 61.944 62.300 0.039 0.000 0.908 273 V CB 1.389 33.211 31.823 -0.002 0.000 0.985 273 V HN 0.889 nan 8.190 nan 0.000 0.454 274 A N 3.234 126.082 122.820 0.046 0.000 2.524 274 A HA 0.899 5.219 4.320 -0.001 0.000 0.286 274 A C 0.912 178.522 177.584 0.043 0.000 1.203 274 A CA 0.071 52.150 52.037 0.070 0.000 0.736 274 A CB 1.134 20.188 19.000 0.090 0.000 1.322 274 A HN 1.052 nan 8.150 nan 0.000 0.424 275 A N -0.594 122.255 122.820 0.050 0.000 1.968 275 A HA 0.325 4.644 4.320 -0.001 0.000 0.217 275 A C 0.527 178.123 177.584 0.021 0.000 1.169 275 A CA 2.201 54.258 52.037 0.032 0.000 0.638 275 A CB -0.600 18.421 19.000 0.035 0.000 0.812 275 A HN 1.029 nan 8.150 nan 0.000 0.446 276 D N -4.183 116.233 120.400 0.027 0.000 2.626 276 D HA 0.349 4.989 4.640 -0.001 0.000 0.278 276 D C 0.573 176.887 176.300 0.023 0.000 1.211 276 D CA 0.117 54.129 54.000 0.020 0.000 0.903 276 D CB 0.529 41.342 40.800 0.021 0.000 1.408 276 D HN -0.149 nan 8.370 nan 0.000 0.454 277 S N -0.862 114.849 115.700 0.018 0.000 2.353 277 S HA -0.247 4.222 4.470 -0.001 0.000 0.222 277 S C 1.475 176.096 174.600 0.036 0.000 1.035 277 S CA 1.859 60.071 58.200 0.020 0.000 1.025 277 S CB -0.451 62.758 63.200 0.016 0.000 0.902 277 S HN 0.524 nan 8.310 nan 0.000 0.440 278 E N -0.282 119.941 120.200 0.038 0.000 2.085 278 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 278 E C 1.975 178.613 176.600 0.063 0.000 0.994 278 E CA 1.761 58.190 56.400 0.048 0.000 0.801 278 E CB -0.405 29.319 29.700 0.041 0.000 0.743 278 E HN 0.624 nan 8.360 nan 0.000 0.453 279 T N 1.356 115.948 114.554 0.062 0.000 2.545 279 T HA -0.184 4.166 4.350 -0.001 0.000 0.261 279 T C 2.121 176.884 174.700 0.105 0.000 1.097 279 T CA 2.525 64.674 62.100 0.081 0.000 1.189 279 T CB -0.874 68.039 68.868 0.076 0.000 0.863 279 T HN 0.240 nan 8.240 nan 0.000 0.405 280 V N 1.872 121.840 119.914 0.090 0.000 2.311 280 V HA -0.305 3.815 4.120 -0.001 0.000 0.256 280 V C 2.085 178.259 176.094 0.133 0.000 1.077 280 V CA 2.240 64.597 62.300 0.095 0.000 1.067 280 V CB -1.131 30.707 31.823 0.025 0.000 0.659 280 V HN 0.268 nan 8.190 nan 0.000 0.451 281 D N 0.363 120.830 120.400 0.111 0.000 2.120 281 D HA -0.161 4.478 4.640 -0.001 0.000 0.191 281 D C 2.382 178.788 176.300 0.176 0.000 0.994 281 D CA 2.101 56.185 54.000 0.141 0.000 0.838 281 D CB -0.409 40.450 40.800 0.098 0.000 0.976 281 D HN 0.424 nan 8.370 nan 0.000 0.447 282 R N 0.370 120.952 120.500 0.138 0.000 2.115 282 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 282 R C 2.291 178.701 176.300 0.184 0.000 1.133 282 R CA 1.729 57.909 56.100 0.134 0.000 0.935 282 R CB -0.498 29.866 30.300 0.108 0.000 0.853 282 R HN 0.163 nan 8.270 nan 0.000 0.433 283 A N -0.191 122.762 122.820 0.221 0.000 2.024 283 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 283 A C 1.896 179.687 177.584 0.345 0.000 1.164 283 A CA 1.262 53.499 52.037 0.334 0.000 0.643 283 A CB -0.546 18.672 19.000 0.363 0.000 0.806 283 A HN 0.442 nan 8.150 nan 0.000 0.451 284 F N 1.163 121.159 119.950 0.077 0.000 2.569 284 F HA -0.032 4.495 4.527 -0.001 0.000 0.295 284 F C 2.565 178.382 175.800 0.028 0.000 1.115 284 F CA 1.216 59.213 58.000 -0.006 0.000 1.450 284 F CB -0.149 38.843 39.000 -0.013 0.000 1.107 284 F HN 0.299 nan 8.300 nan 0.000 0.563 285 S N -0.421 115.318 115.700 0.066 0.000 2.382 285 S HA -0.215 4.254 4.470 -0.001 0.000 0.228 285 S C 1.895 176.475 174.600 -0.033 0.000 1.027 285 S CA 0.918 59.106 58.200 -0.020 0.000 0.991 285 S CB -0.605 62.622 63.200 0.045 0.000 0.823 285 S HN 0.402 nan 8.310 nan 0.000 0.469 286 Q N 0.847 120.699 119.800 0.087 0.000 2.084 286 Q HA 0.019 4.358 4.340 -0.001 0.000 0.202 286 Q C 2.189 178.286 176.000 0.161 0.000 0.978 286 Q CA 1.525 57.433 55.803 0.175 0.000 0.844 286 Q CB -0.523 28.392 28.738 0.295 0.000 0.898 286 Q HN 0.697 nan 8.270 nan 0.000 0.426 287 M N 0.631 120.244 119.600 0.021 0.000 2.080 287 M HA -0.223 4.256 4.480 -0.001 0.000 0.260 287 M C 1.875 178.010 176.300 -0.275 0.000 1.068 287 M CA 1.628 56.800 55.300 -0.213 0.000 1.109 287 M CB 0.046 32.333 32.600 -0.523 0.000 1.342 287 M HN 0.015 nan 8.290 nan 0.000 0.405 288 K N 0.066 120.204 120.400 -0.437 0.000 2.032 288 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 288 K C 2.001 178.478 176.600 -0.205 0.000 1.048 288 K CA 1.619 57.684 56.287 -0.371 0.000 0.927 288 K CB -0.477 31.793 32.500 -0.384 0.000 0.712 288 K HN 0.457 nan 8.250 nan 0.000 0.441 289 A N 1.518 124.258 122.820 -0.134 0.000 1.917 289 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 289 A C 2.349 179.887 177.584 -0.078 0.000 1.182 289 A CA 2.140 54.130 52.037 -0.080 0.000 0.633 289 A CB -0.808 18.173 19.000 -0.031 0.000 0.819 289 A HN 0.387 nan 8.150 nan 0.000 0.448 290 A N -0.698 122.088 122.820 -0.056 0.000 2.066 290 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 290 A C 2.045 179.542 177.584 -0.145 0.000 1.157 290 A CA 1.259 53.267 52.037 -0.048 0.000 0.670 290 A CB -0.454 18.574 19.000 0.047 0.000 0.804 290 A HN 0.525 nan 8.150 nan 0.000 0.453 291 I N -1.006 119.440 120.570 -0.208 0.000 2.333 291 I HA -0.141 4.029 4.170 -0.001 0.000 0.246 291 I C 2.619 178.507 176.117 -0.381 0.000 1.106 291 I CA 1.008 62.084 61.300 -0.373 0.000 1.411 291 I CB -0.345 37.480 38.000 -0.292 0.000 1.082 291 I HN 0.372 nan 8.210 nan 0.000 0.420 292 R N 2.069 122.430 120.500 -0.231 0.000 2.159 292 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 292 R C 1.833 178.039 176.300 -0.156 0.000 1.131 292 R CA 1.702 57.697 56.100 -0.176 0.000 0.982 292 R CB -0.097 30.127 30.300 -0.126 0.000 0.868 292 R HN 0.341 nan 8.270 nan 0.000 0.453 293 A N -0.048 122.681 122.820 -0.151 0.000 2.238 293 A HA 0.013 4.332 4.320 -0.001 0.000 0.210 293 A C 1.446 178.959 177.584 -0.119 0.000 1.179 293 A CA 0.323 52.295 52.037 -0.108 0.000 0.827 293 A CB -0.328 18.627 19.000 -0.075 0.000 0.856 293 A HN 0.582 nan 8.150 nan 0.000 0.488 294 N N -1.288 117.287 118.700 -0.209 0.000 2.333 294 N HA 0.050 4.789 4.740 -0.001 0.000 0.234 294 N C 1.212 176.631 175.510 -0.151 0.000 1.035 294 N CA 0.709 53.637 53.050 -0.204 0.000 1.171 294 N CB 0.015 38.352 38.487 -0.250 0.000 1.503 294 N HN 0.364 nan 8.380 nan 0.000 0.624 295 Y N -0.825 119.466 120.300 -0.015 0.000 2.467 295 Y HA 0.582 5.131 4.550 -0.002 0.000 0.250 295 Y C 1.152 177.041 175.900 -0.019 0.000 1.155 295 Y CA -0.283 57.809 58.100 -0.013 0.000 1.249 295 Y CB -0.067 38.388 38.460 -0.008 0.000 1.146 295 Y HN 0.195 nan 8.280 nan 0.000 0.524 296 S N -0.131 115.516 115.700 -0.089 0.000 3.186 296 S HA -0.231 4.238 4.470 -0.001 0.000 0.249 296 S C 0.319 174.969 174.600 0.083 0.000 1.453 296 S CA 1.588 59.780 58.200 -0.015 0.000 3.213 296 S CB -1.695 61.503 63.200 -0.004 0.000 0.764 296 S HN 0.833 nan 8.310 nan 0.000 0.474 297 S N 2.244 118.116 115.700 0.286 0.000 2.607 297 S HA 0.751 5.220 4.470 -0.001 0.000 0.273 297 S C -3.279 171.455 174.600 0.224 0.000 1.148 297 S CA -1.186 57.163 58.200 0.248 0.000 0.833 297 S CB 2.288 65.572 63.200 0.140 0.000 1.130 297 S HN 0.481 nan 8.310 nan 0.000 0.470 298 P HA 0.489 nan 4.420 nan 0.000 0.278 298 P C -2.881 174.339 177.300 -0.134 0.000 1.258 298 P CA -1.762 61.245 63.100 -0.156 0.000 0.811 298 P CB -0.913 30.686 31.700 -0.169 0.000 1.063 299 P HA 0.188 nan 4.420 nan 0.000 0.281 299 P C 0.211 177.433 177.300 -0.130 0.000 1.252 299 P CA -0.142 62.881 63.100 -0.128 0.000 0.778 299 P CB 0.625 32.244 31.700 -0.134 0.000 0.895 300 A N 2.934 125.703 122.820 -0.085 0.000 1.874 300 A HA -0.164 4.155 4.320 -0.001 0.000 0.214 300 A C 2.012 179.549 177.584 -0.077 0.000 1.189 300 A CA 1.503 53.484 52.037 -0.094 0.000 0.615 300 A CB -1.658 17.298 19.000 -0.073 0.000 0.830 300 A HN 0.677 nan 8.150 nan 0.000 0.443 301 H N -0.431 118.570 119.070 -0.116 0.000 2.708 301 H HA -0.196 4.359 4.556 -0.001 0.000 0.294 301 H C 2.260 177.510 175.328 -0.130 0.000 1.048 301 H CA 2.967 58.953 56.048 -0.103 0.000 1.090 301 H CB -0.775 28.937 29.762 -0.083 0.000 1.475 301 H HN 0.351 nan 8.280 nan 0.000 0.721 302 G N -0.367 108.484 108.800 0.084 0.000 2.624 302 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.221 302 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.221 302 G C 1.873 176.652 174.900 -0.201 0.000 1.169 302 G CA 2.048 47.118 45.100 -0.051 0.000 0.771 302 G HN 0.727 nan 8.290 nan 0.000 0.598 303 A N -0.022 122.649 122.820 -0.249 0.000 1.902 303 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 303 A C 2.701 180.150 177.584 -0.225 0.000 1.181 303 A CA 2.298 54.127 52.037 -0.347 0.000 0.623 303 A CB -0.655 17.900 19.000 -0.741 0.000 0.818 303 A HN 0.352 nan 8.150 nan 0.000 0.443 304 S N -0.763 114.807 115.700 -0.217 0.000 2.399 304 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 304 S C 1.786 176.256 174.600 -0.217 0.000 1.022 304 S CA 1.222 59.315 58.200 -0.179 0.000 0.983 304 S CB -0.290 62.811 63.200 -0.164 0.000 0.803 304 S HN 0.330 nan 8.310 nan 0.000 0.480 305 V N 1.018 120.770 119.914 -0.271 0.000 2.626 305 V HA -0.077 4.042 4.120 -0.001 0.000 0.252 305 V C 2.029 177.922 176.094 -0.336 0.000 1.067 305 V CA 1.201 63.336 62.300 -0.274 0.000 1.081 305 V CB -0.275 31.399 31.823 -0.249 0.000 0.686 305 V HN 0.341 nan 8.190 nan 0.000 0.468 306 V N -0.287 119.355 119.914 -0.453 0.000 2.535 306 V HA -0.035 4.084 4.120 -0.001 0.000 0.246 306 V C 2.555 178.345 176.094 -0.506 0.000 1.045 306 V CA 1.486 63.337 62.300 -0.748 0.000 1.058 306 V CB -0.529 30.597 31.823 -1.162 0.000 0.689 306 V HN 0.527 nan 8.190 nan 0.000 0.461 307 A N -0.312 122.334 122.820 -0.290 0.000 1.930 307 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 307 A C 2.371 179.829 177.584 -0.211 0.000 1.175 307 A CA 2.304 54.215 52.037 -0.210 0.000 0.627 307 A CB -0.875 18.080 19.000 -0.076 0.000 0.815 307 A HN 0.453 nan 8.150 nan 0.000 0.443 308 T N 0.585 115.007 114.554 -0.221 0.000 2.607 308 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 308 T C 1.766 176.328 174.700 -0.230 0.000 1.049 308 T CA 1.795 63.747 62.100 -0.247 0.000 1.162 308 T CB -0.437 68.272 68.868 -0.264 0.000 0.863 308 T HN 0.426 nan 8.240 nan 0.000 0.424 309 I N 0.516 120.960 120.570 -0.210 0.000 2.454 309 I HA -0.085 4.084 4.170 -0.001 0.000 0.254 309 I C 1.929 177.970 176.117 -0.128 0.000 1.156 309 I CA 1.177 62.389 61.300 -0.146 0.000 1.433 309 I CB -0.319 37.619 38.000 -0.104 0.000 1.082 309 I HN 0.235 nan 8.210 nan 0.000 0.432 310 L N -0.132 120.982 121.223 -0.181 0.000 2.529 310 L HA 0.014 4.353 4.340 -0.001 0.000 0.223 310 L C 2.090 178.901 176.870 -0.098 0.000 1.113 310 L CA 0.382 55.143 54.840 -0.132 0.000 0.861 310 L CB -0.129 41.813 42.059 -0.196 0.000 1.012 310 L HN 0.184 nan 8.230 nan 0.000 0.461 311 S N -1.736 113.892 115.700 -0.119 0.000 2.535 311 S HA 0.007 4.476 4.470 -0.001 0.000 0.214 311 S C 0.636 175.185 174.600 -0.085 0.000 0.980 311 S CA -0.361 57.782 58.200 -0.095 0.000 0.907 311 S CB -0.383 62.759 63.200 -0.096 0.000 0.790 311 S HN 0.429 nan 8.310 nan 0.000 0.510 312 N N 1.254 119.898 118.700 -0.093 0.000 2.511 312 N HA 0.281 5.020 4.740 -0.001 0.000 0.249 312 N C -0.433 175.050 175.510 -0.044 0.000 0.971 312 N CA -0.340 52.660 53.050 -0.083 0.000 0.938 312 N CB 1.055 39.463 38.487 -0.131 0.000 1.131 312 N HN -0.166 nan 8.380 nan 0.000 0.505 313 D N 2.423 122.805 120.400 -0.030 0.000 2.172 313 D HA -0.263 4.376 4.640 -0.001 0.000 0.196 313 D C 1.710 178.006 176.300 -0.008 0.000 0.999 313 D CA 1.869 55.861 54.000 -0.012 0.000 0.856 313 D CB 0.040 40.831 40.800 -0.014 0.000 0.934 313 D HN 0.646 nan 8.370 nan 0.000 0.453 314 A N 0.373 123.182 122.820 -0.018 0.000 1.832 314 A HA -0.074 4.245 4.320 -0.001 0.000 0.214 314 A C 2.196 179.777 177.584 -0.005 0.000 1.200 314 A CA 0.934 52.962 52.037 -0.014 0.000 0.610 314 A CB -0.955 18.032 19.000 -0.021 0.000 0.842 314 A HN 0.184 nan 8.150 nan 0.000 0.444 315 L N -0.753 120.461 121.223 -0.015 0.000 2.127 315 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 315 L C 2.712 179.614 176.870 0.053 0.000 1.089 315 L CA 1.658 56.498 54.840 0.000 0.000 0.757 315 L CB -0.472 41.565 42.059 -0.037 0.000 0.899 315 L HN 0.488 nan 8.230 nan 0.000 0.434 316 R N 0.473 121.005 120.500 0.053 0.000 2.113 316 R HA -0.257 4.082 4.340 -0.001 0.000 0.231 316 R C 2.394 178.775 176.300 0.136 0.000 1.129 316 R CA 1.927 58.109 56.100 0.136 0.000 0.915 316 R CB -0.523 29.837 30.300 0.100 0.000 0.837 316 R HN 0.302 nan 8.270 nan 0.000 0.430 317 A N 1.249 124.098 122.820 0.048 0.000 1.954 317 A HA -0.246 4.074 4.320 -0.001 0.000 0.222 317 A C 2.231 179.804 177.584 -0.019 0.000 1.199 317 A CA 2.216 54.252 52.037 -0.002 0.000 0.657 317 A CB -0.883 18.108 19.000 -0.014 0.000 0.823 317 A HN 0.515 nan 8.150 nan 0.000 0.463 318 I N -2.777 117.798 120.570 0.010 0.000 2.315 318 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 318 I C 2.395 178.511 176.117 -0.002 0.000 1.117 318 I CA 1.512 62.810 61.300 -0.004 0.000 1.404 318 I CB -0.572 37.434 38.000 0.010 0.000 1.071 318 I HN 0.745 nan 8.210 nan 0.000 0.419 319 W N 2.955 124.164 121.300 -0.151 0.000 2.352 319 W HA -0.204 4.455 4.660 -0.001 0.000 0.322 319 W C 2.365 178.726 176.519 -0.263 0.000 1.208 319 W CA 1.482 58.686 57.345 -0.235 0.000 1.286 319 W CB -0.626 28.663 29.460 -0.284 0.000 1.167 319 W HN 0.049 nan 8.180 nan 0.000 0.469 320 E N -0.184 119.697 120.200 -0.533 0.000 2.339 320 E HA -0.338 4.011 4.350 -0.001 0.000 0.201 320 E C 1.818 178.090 176.600 -0.548 0.000 1.015 320 E CA 1.668 57.604 56.400 -0.773 0.000 0.841 320 E CB -0.246 29.180 29.700 -0.458 0.000 0.754 320 E HN 0.431 nan 8.360 nan 0.000 0.508 321 Q N 0.801 120.381 119.800 -0.367 0.000 2.259 321 Q HA -0.064 4.275 4.340 -0.001 0.000 0.201 321 Q C 1.566 177.394 176.000 -0.287 0.000 0.938 321 Q CA 0.859 56.498 55.803 -0.274 0.000 0.872 321 Q CB 0.329 28.967 28.738 -0.167 0.000 0.971 321 Q HN 0.248 nan 8.270 nan 0.000 0.494 322 E N 0.260 120.286 120.200 -0.289 0.000 2.110 322 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 322 E C 1.740 178.109 176.600 -0.385 0.000 0.988 322 E CA 0.968 57.210 56.400 -0.264 0.000 0.804 322 E CB -0.181 29.413 29.700 -0.176 0.000 0.745 322 E HN 0.259 nan 8.360 nan 0.000 0.458 323 L N 1.410 122.298 121.223 -0.558 0.000 1.961 323 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 323 L C 2.347 178.892 176.870 -0.542 0.000 1.072 323 L CA 2.140 56.578 54.840 -0.671 0.000 0.749 323 L CB -1.122 40.354 42.059 -0.973 0.000 0.889 323 L HN -0.003 nan 8.230 nan 0.000 0.432 324 T N -0.001 114.272 114.554 -0.468 0.000 2.721 324 T HA -0.214 4.136 4.350 -0.001 0.000 0.268 324 T C 1.429 175.987 174.700 -0.237 0.000 1.038 324 T CA 1.764 63.671 62.100 -0.321 0.000 1.145 324 T CB -0.398 68.314 68.868 -0.261 0.000 0.858 324 T HN 0.498 nan 8.240 nan 0.000 0.459 325 D N 0.559 120.820 120.400 -0.232 0.000 2.183 325 D HA 0.017 4.657 4.640 -0.001 0.000 0.203 325 D C 2.103 178.337 176.300 -0.110 0.000 0.969 325 D CA 0.804 54.718 54.000 -0.145 0.000 0.842 325 D CB -0.165 40.568 40.800 -0.113 0.000 0.957 325 D HN 0.454 nan 8.370 nan 0.000 0.484 326 M N 0.412 119.868 119.600 -0.240 0.000 2.132 326 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 326 M C 2.430 178.773 176.300 0.071 0.000 1.065 326 M CA 0.972 56.163 55.300 -0.182 0.000 1.122 326 M CB -0.244 31.967 32.600 -0.647 0.000 1.365 326 M HN -0.090 nan 8.290 nan 0.000 0.411 327 R N 0.973 121.390 120.500 -0.138 0.000 2.082 327 R HA -0.214 4.125 4.340 -0.001 0.000 0.234 327 R C 2.076 178.388 176.300 0.020 0.000 1.136 327 R CA 2.182 58.249 56.100 -0.054 0.000 0.935 327 R CB -0.329 29.878 30.300 -0.154 0.000 0.842 327 R HN 0.402 nan 8.270 nan 0.000 0.430 328 Q N -0.134 119.654 119.800 -0.021 0.000 2.096 328 Q HA -0.231 4.109 4.340 -0.001 0.000 0.208 328 Q C 2.249 178.272 176.000 0.039 0.000 0.993 328 Q CA 2.273 58.077 55.803 0.002 0.000 0.862 328 Q CB -0.279 28.446 28.738 -0.022 0.000 0.915 328 Q HN 0.322 nan 8.270 nan 0.000 0.416 329 R N 0.406 120.952 120.500 0.076 0.000 2.189 329 R HA -0.086 4.254 4.340 -0.001 0.000 0.223 329 R C 1.815 178.156 176.300 0.068 0.000 1.092 329 R CA 0.758 56.910 56.100 0.085 0.000 0.989 329 R CB -0.012 30.376 30.300 0.146 0.000 0.876 329 R HN 0.311 nan 8.270 nan 0.000 0.457 330 I N 0.770 121.402 120.570 0.103 0.000 2.235 330 I HA -0.250 3.919 4.170 -0.001 0.000 0.241 330 I C 2.197 178.340 176.117 0.043 0.000 1.085 330 I CA 1.066 62.409 61.300 0.071 0.000 1.378 330 I CB -0.370 37.709 38.000 0.131 0.000 1.076 330 I HN 0.229 nan 8.210 nan 0.000 0.415 331 Q N 0.852 120.685 119.800 0.054 0.000 2.197 331 Q HA -0.230 4.109 4.340 -0.001 0.000 0.207 331 Q C 2.195 178.215 176.000 0.034 0.000 0.984 331 Q CA 1.349 57.179 55.803 0.044 0.000 0.869 331 Q CB -0.377 28.385 28.738 0.040 0.000 0.906 331 Q HN 0.556 nan 8.270 nan 0.000 0.426 332 R N -0.172 120.345 120.500 0.028 0.000 2.115 332 R HA 0.057 4.397 4.340 -0.001 0.000 0.226 332 R C 2.174 178.485 176.300 0.019 0.000 1.100 332 R CA 0.757 56.870 56.100 0.022 0.000 0.980 332 R CB -0.054 30.257 30.300 0.018 0.000 0.875 332 R HN 0.253 nan 8.270 nan 0.000 0.445 333 M N 0.151 119.754 119.600 0.005 0.000 2.319 333 M HA -0.056 4.423 4.480 -0.001 0.000 0.265 333 M C 2.009 178.318 176.300 0.015 0.000 1.068 333 M CA 1.208 56.497 55.300 -0.018 0.000 1.118 333 M CB -0.485 32.071 32.600 -0.074 0.000 1.395 333 M HN 0.058 nan 8.290 nan 0.000 0.435 334 R N 0.898 121.420 120.500 0.037 0.000 2.089 334 R HA -0.136 4.204 4.340 -0.001 0.000 0.222 334 R C 2.323 178.688 176.300 0.109 0.000 1.151 334 R CA 1.783 57.935 56.100 0.088 0.000 0.908 334 R CB -0.326 30.015 30.300 0.067 0.000 0.813 334 R HN 0.374 nan 8.270 nan 0.000 0.440 335 Q N 0.572 120.409 119.800 0.062 0.000 2.325 335 Q HA -0.220 4.119 4.340 -0.001 0.000 0.211 335 Q C 1.957 177.983 176.000 0.044 0.000 0.988 335 Q CA 1.321 57.149 55.803 0.042 0.000 0.887 335 Q CB -0.414 28.339 28.738 0.025 0.000 0.915 335 Q HN 0.369 nan 8.270 nan 0.000 0.440 336 L N -0.178 121.082 121.223 0.061 0.000 2.179 336 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 336 L C 2.085 179.013 176.870 0.097 0.000 1.096 336 L CA 1.020 55.894 54.840 0.057 0.000 0.779 336 L CB -0.496 41.587 42.059 0.041 0.000 0.922 336 L HN 0.043 nan 8.230 nan 0.000 0.443 337 F N -0.198 119.711 119.950 -0.067 0.000 2.075 337 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 337 F C 2.479 178.211 175.800 -0.114 0.000 1.113 337 F CA 2.009 59.950 58.000 -0.099 0.000 1.218 337 F CB -0.973 37.960 39.000 -0.111 0.000 0.984 337 F HN 0.038 nan 8.300 nan 0.000 0.472 338 V N 0.292 120.111 119.914 -0.158 0.000 2.307 338 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 338 V C 2.006 178.008 176.094 -0.154 0.000 1.045 338 V CA 2.656 64.793 62.300 -0.273 0.000 1.024 338 V CB -1.103 30.625 31.823 -0.158 0.000 0.651 338 V HN 0.464 nan 8.190 nan 0.000 0.449 339 N N 0.486 119.146 118.700 -0.066 0.000 2.060 339 N HA -0.183 4.556 4.740 -0.001 0.000 0.195 339 N C 1.787 177.269 175.510 -0.047 0.000 1.028 339 N CA 2.534 55.560 53.050 -0.040 0.000 0.861 339 N CB -0.419 38.060 38.487 -0.013 0.000 1.029 339 N HN 0.678 nan 8.380 nan 0.000 0.428 340 T N 0.499 115.025 114.554 -0.047 0.000 2.951 340 T HA -0.004 4.345 4.350 -0.001 0.000 0.268 340 T C 1.658 176.307 174.700 -0.085 0.000 1.073 340 T CA 0.241 62.316 62.100 -0.042 0.000 1.134 340 T CB -0.057 68.807 68.868 -0.005 0.000 0.884 340 T HN 0.030 nan 8.240 nan 0.000 0.479 341 L N 1.566 122.686 121.223 -0.171 0.000 1.961 341 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 341 L C 2.709 179.518 176.870 -0.102 0.000 1.072 341 L CA 1.823 56.522 54.840 -0.235 0.000 0.749 341 L CB -1.413 40.354 42.059 -0.487 0.000 0.889 341 L HN 0.167 nan 8.230 nan 0.000 0.432 342 Q N 0.292 120.053 119.800 -0.065 0.000 2.045 342 Q HA -0.264 4.075 4.340 -0.001 0.000 0.206 342 Q C 2.088 178.077 176.000 -0.020 0.000 0.991 342 Q CA 2.105 57.898 55.803 -0.017 0.000 0.851 342 Q CB -0.473 28.258 28.738 -0.013 0.000 0.911 342 Q HN 0.523 nan 8.270 nan 0.000 0.418 343 E N -0.921 119.262 120.200 -0.028 0.000 2.533 343 E HA -0.150 4.199 4.350 -0.001 0.000 0.203 343 E C 0.806 177.393 176.600 -0.022 0.000 1.101 343 E CA 0.544 56.932 56.400 -0.021 0.000 0.894 343 E CB 0.068 29.756 29.700 -0.020 0.000 0.843 343 E HN 0.168 nan 8.360 nan 0.000 0.552 344 K N -2.096 118.287 120.400 -0.028 0.000 2.481 344 K HA 0.162 4.482 4.320 -0.001 0.000 0.210 344 K C 0.479 177.065 176.600 -0.023 0.000 1.161 344 K CA 0.520 56.790 56.287 -0.029 0.000 1.023 344 K CB 1.206 33.681 32.500 -0.042 0.000 0.971 344 K HN 0.150 nan 8.250 nan 0.000 0.577 345 G N 0.478 109.270 108.800 -0.013 0.000 2.313 345 G HA2 0.196 4.155 3.960 -0.001 0.000 0.098 345 G HA3 0.196 4.155 3.960 -0.001 0.000 0.098 345 G C -0.848 174.062 174.900 0.017 0.000 1.736 345 G CA -0.081 45.019 45.100 -0.001 0.000 1.073 345 G HN 0.601 nan 8.290 nan 0.000 0.293 346 A N 0.462 123.304 122.820 0.036 0.000 1.744 346 A HA 0.000 4.319 4.320 -0.001 0.000 0.343 346 A C 1.075 178.702 177.584 0.071 0.000 1.636 346 A CA 2.072 54.168 52.037 0.098 0.000 1.641 346 A CB -0.853 18.244 19.000 0.161 0.000 0.738 346 A HN 1.863 nan 8.150 nan 0.000 0.240 347 N N 2.231 120.973 118.700 0.069 0.000 2.349 347 N HA 0.021 4.760 4.740 -0.001 0.000 0.180 347 N C 0.772 176.272 175.510 -0.016 0.000 1.024 347 N CA 0.748 53.812 53.050 0.023 0.000 0.869 347 N CB -0.160 38.339 38.487 0.020 0.000 1.022 347 N HN 0.798 nan 8.380 nan 0.000 0.433 348 R N 0.636 121.105 120.500 -0.052 0.000 2.801 348 R HA 0.115 4.454 4.340 -0.001 0.000 0.273 348 R C -0.731 175.427 176.300 -0.237 0.000 1.080 348 R CA -0.057 55.900 56.100 -0.239 0.000 1.197 348 R CB -0.132 29.821 30.300 -0.579 0.000 1.109 348 R HN 0.306 nan 8.270 nan 0.000 0.535 349 D N -0.213 120.009 120.400 -0.296 0.000 2.453 349 D HA 0.161 4.800 4.640 -0.001 0.000 0.238 349 D C -0.592 175.582 176.300 -0.210 0.000 1.088 349 D CA -0.475 53.432 54.000 -0.155 0.000 0.854 349 D CB 0.258 41.024 40.800 -0.057 0.000 1.076 349 D HN 0.331 nan 8.370 nan 0.000 0.533 350 F N 1.730 121.626 119.950 -0.090 0.000 2.731 350 F HA 0.055 4.581 4.527 -0.001 0.000 0.304 350 F C 2.380 177.765 175.800 -0.692 0.000 1.133 350 F CA 0.025 57.763 58.000 -0.436 0.000 1.380 350 F CB -0.071 38.655 39.000 -0.456 0.000 1.079 350 F HN 0.411 nan 8.300 nan 0.000 0.550 351 S N 0.020 115.618 115.700 -0.171 0.000 2.528 351 S HA -0.258 4.211 4.470 -0.001 0.000 0.244 351 S C 1.725 176.250 174.600 -0.125 0.000 0.982 351 S CA 0.983 59.111 58.200 -0.120 0.000 0.953 351 S CB -1.404 61.784 63.200 -0.019 0.000 0.754 351 S HN 0.536 nan 8.310 nan 0.000 0.529 352 F N 0.479 120.396 119.950 -0.056 0.000 2.615 352 F HA 0.375 4.901 4.527 -0.001 0.000 0.297 352 F C 1.775 177.614 175.800 0.067 0.000 1.124 352 F CA -0.727 57.241 58.000 -0.054 0.000 1.451 352 F CB -0.691 38.143 39.000 -0.277 0.000 1.103 352 F HN 0.093 nan 8.300 nan 0.000 0.569 353 I N 1.881 122.104 120.570 -0.579 0.000 2.118 353 I HA -0.292 3.878 4.170 -0.001 0.000 0.241 353 I C 2.438 178.563 176.117 0.013 0.000 1.070 353 I CA 1.554 62.724 61.300 -0.216 0.000 1.327 353 I CB -0.728 37.133 38.000 -0.231 0.000 1.034 353 I HN 0.200 nan 8.210 nan 0.000 0.405 354 I N 1.265 121.829 120.570 -0.009 0.000 2.908 354 I HA -0.243 3.926 4.170 -0.001 0.000 0.271 354 I C 1.433 177.596 176.117 0.078 0.000 1.275 354 I CA 1.400 62.725 61.300 0.041 0.000 1.446 354 I CB -1.035 36.979 38.000 0.024 0.000 1.092 354 I HN 0.407 nan 8.210 nan 0.000 0.482 355 K N 1.016 121.483 120.400 0.112 0.000 2.437 355 K HA 0.229 4.549 4.320 -0.001 0.000 0.205 355 K C 0.228 176.931 176.600 0.171 0.000 1.026 355 K CA -0.049 56.322 56.287 0.140 0.000 1.153 355 K CB 0.203 32.798 32.500 0.158 0.000 0.863 355 K HN 0.412 nan 8.250 nan 0.000 0.502 356 Q N 1.170 121.073 119.800 0.172 0.000 2.266 356 Q HA 0.292 4.631 4.340 -0.001 0.000 0.261 356 Q C -0.974 175.114 176.000 0.147 0.000 0.985 356 Q CA -0.614 55.301 55.803 0.186 0.000 0.873 356 Q CB 1.615 30.486 28.738 0.222 0.000 1.306 356 Q HN 0.169 nan 8.270 nan 0.000 0.447 357 N N 0.261 119.050 118.700 0.147 0.000 2.400 357 N HA 0.642 5.382 4.740 -0.001 0.000 0.288 357 N C -0.308 175.240 175.510 0.065 0.000 1.024 357 N CA -0.158 52.966 53.050 0.123 0.000 0.894 357 N CB 1.577 40.157 38.487 0.155 0.000 1.173 357 N HN 0.804 nan 8.380 nan 0.000 0.487 358 G N 0.818 109.644 108.800 0.044 0.000 2.549 358 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.404 358 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.404 358 G C 0.527 175.322 174.900 -0.176 0.000 1.292 358 G CA -0.615 44.428 45.100 -0.094 0.000 0.935 358 G HN 0.484 nan 8.290 nan 0.000 0.512 359 M N -0.442 118.881 119.600 -0.462 0.000 2.446 359 M HA 0.203 4.682 4.480 -0.001 0.000 0.263 359 M C 0.507 176.455 176.300 -0.586 0.000 1.066 359 M CA 1.414 56.380 55.300 -0.556 0.000 1.087 359 M CB -0.326 31.806 32.600 -0.781 0.000 1.406 359 M HN 0.274 nan 8.290 nan 0.000 0.459 360 F N -0.385 119.528 119.950 -0.062 0.000 2.613 360 F HA 0.573 5.099 4.527 -0.001 0.000 0.342 360 F C 0.345 176.178 175.800 0.056 0.000 1.066 360 F CA -1.450 56.544 58.000 -0.010 0.000 1.002 360 F CB 1.198 40.200 39.000 0.004 0.000 1.319 360 F HN -0.172 nan 8.300 nan 0.000 0.495 361 S N 0.368 116.304 115.700 0.393 0.000 2.677 361 S HA 0.494 4.963 4.470 -0.001 0.000 0.283 361 S C -1.427 173.457 174.600 0.474 0.000 1.159 361 S CA -0.581 57.840 58.200 0.367 0.000 1.001 361 S CB 0.685 64.063 63.200 0.296 0.000 1.032 361 S HN 0.421 nan 8.310 nan 0.000 0.487 362 F N 4.666 124.780 119.950 0.273 0.000 2.541 362 F HA 0.267 4.793 4.527 -0.001 0.000 0.347 362 F C 1.927 177.989 175.800 0.436 0.000 1.242 362 F CA -0.844 57.313 58.000 0.261 0.000 1.123 362 F CB 0.171 39.254 39.000 0.138 0.000 1.354 362 F HN 0.904 nan 8.300 nan 0.000 0.621 363 S N 2.431 118.367 115.700 0.393 0.000 2.419 363 S HA -0.006 4.464 4.470 -0.001 0.000 0.233 363 S C 1.876 176.765 174.600 0.481 0.000 1.016 363 S CA 0.812 59.273 58.200 0.436 0.000 0.974 363 S CB -0.607 62.780 63.200 0.311 0.000 0.786 363 S HN 1.232 nan 8.310 nan 0.000 0.492 364 G N 0.148 109.062 108.800 0.191 0.000 2.159 364 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.256 364 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.256 364 G C -0.154 174.821 174.900 0.124 0.000 0.977 364 G CA 0.252 45.438 45.100 0.145 0.000 0.652 364 G HN 0.538 nan 8.290 nan 0.000 0.531 365 L N 0.839 122.132 121.223 0.118 0.000 2.456 365 L HA 0.700 5.039 4.340 -0.001 0.000 0.257 365 L C 1.154 178.043 176.870 0.032 0.000 1.162 365 L CA 0.236 55.138 54.840 0.104 0.000 0.808 365 L CB 1.062 43.194 42.059 0.121 0.000 1.136 365 L HN 0.106 nan 8.230 nan 0.000 0.466 366 T N 1.287 115.866 114.554 0.041 0.000 2.909 366 T HA 0.204 4.553 4.350 -0.001 0.000 0.286 366 T C 1.170 175.883 174.700 0.022 0.000 1.002 366 T CA -0.550 61.563 62.100 0.022 0.000 1.074 366 T CB 0.962 69.848 68.868 0.030 0.000 0.984 366 T HN 0.531 nan 8.240 nan 0.000 0.495 367 K N 1.890 122.298 120.400 0.013 0.000 2.074 367 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 367 K C 1.610 178.219 176.600 0.014 0.000 1.048 367 K CA 1.628 57.923 56.287 0.014 0.000 0.926 367 K CB 0.011 32.518 32.500 0.012 0.000 0.713 367 K HN 0.500 nan 8.250 nan 0.000 0.444 368 E N 0.708 120.917 120.200 0.016 0.000 2.427 368 E HA -0.080 4.269 4.350 -0.001 0.000 0.196 368 E C 1.838 178.454 176.600 0.026 0.000 1.028 368 E CA 0.585 56.994 56.400 0.015 0.000 0.864 368 E CB 0.168 29.877 29.700 0.014 0.000 0.813 368 E HN 0.288 nan 8.360 nan 0.000 0.514 369 Q N -0.211 119.612 119.800 0.038 0.000 2.061 369 Q HA -0.055 4.284 4.340 -0.001 0.000 0.195 369 Q C 2.256 178.293 176.000 0.062 0.000 0.967 369 Q CA 1.255 57.095 55.803 0.061 0.000 0.829 369 Q CB 0.054 28.837 28.738 0.074 0.000 0.900 369 Q HN 0.349 nan 8.270 nan 0.000 0.450 370 V N -0.186 119.755 119.914 0.045 0.000 2.867 370 V HA -0.137 3.982 4.120 -0.001 0.000 0.260 370 V C 1.681 177.770 176.094 -0.007 0.000 1.099 370 V CA 1.156 63.474 62.300 0.031 0.000 1.122 370 V CB -0.314 31.526 31.823 0.029 0.000 0.708 370 V HN 0.358 nan 8.190 nan 0.000 0.490 371 L N 0.428 121.646 121.223 -0.008 0.000 2.313 371 L HA 0.118 4.458 4.340 -0.001 0.000 0.214 371 L C 2.512 179.353 176.870 -0.048 0.000 1.119 371 L CA 2.039 56.857 54.840 -0.036 0.000 0.809 371 L CB -0.862 41.185 42.059 -0.020 0.000 0.933 371 L HN 0.483 nan 8.230 nan 0.000 0.449 372 R N -1.316 119.175 120.500 -0.014 0.000 2.175 372 R HA 0.036 4.376 4.340 -0.001 0.000 0.202 372 R C 2.254 178.545 176.300 -0.015 0.000 1.018 372 R CA 0.174 56.257 56.100 -0.028 0.000 1.029 372 R CB 0.237 30.547 30.300 0.016 0.000 0.959 372 R HN 0.245 nan 8.270 nan 0.000 0.480 373 L N 0.892 122.192 121.223 0.129 0.000 1.970 373 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 373 L C 2.878 179.814 176.870 0.110 0.000 1.071 373 L CA 1.722 56.762 54.840 0.333 0.000 0.751 373 L CB -0.579 41.613 42.059 0.222 0.000 0.889 373 L HN 0.209 nan 8.230 nan 0.000 0.432 374 R N 0.144 120.606 120.500 -0.063 0.000 2.113 374 R HA -0.264 4.075 4.340 -0.001 0.000 0.244 374 R C 2.143 178.327 176.300 -0.194 0.000 1.142 374 R CA 2.265 58.208 56.100 -0.261 0.000 0.953 374 R CB -0.135 29.887 30.300 -0.463 0.000 0.860 374 R HN 0.297 nan 8.270 nan 0.000 0.438 375 E N -0.174 119.924 120.200 -0.170 0.000 2.076 375 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 375 E C 1.645 178.111 176.600 -0.222 0.000 0.979 375 E CA 1.317 57.623 56.400 -0.158 0.000 0.807 375 E CB 0.140 29.762 29.700 -0.130 0.000 0.761 375 E HN 0.433 nan 8.360 nan 0.000 0.454 376 E N -1.760 118.198 120.200 -0.403 0.000 2.400 376 E HA -0.006 4.343 4.350 -0.001 0.000 0.195 376 E C 0.169 176.194 176.600 -0.958 0.000 1.012 376 E CA 0.343 56.291 56.400 -0.753 0.000 0.875 376 E CB 0.298 29.359 29.700 -1.064 0.000 0.859 376 E HN 0.225 nan 8.360 nan 0.000 0.498 377 F N -1.657 118.304 119.950 0.018 0.000 2.856 377 F HA 0.403 4.930 4.527 -0.001 0.000 0.338 377 F C 1.257 177.102 175.800 0.076 0.000 1.100 377 F CA 0.154 58.177 58.000 0.039 0.000 1.150 377 F CB 1.283 40.306 39.000 0.038 0.000 1.101 377 F HN 0.073 nan 8.300 nan 0.000 0.548 378 G N 0.807 109.729 108.800 0.204 0.000 2.184 378 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.264 378 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.264 378 G C 0.286 175.466 174.900 0.467 0.000 0.975 378 G CA 0.231 45.514 45.100 0.304 0.000 0.642 378 G HN 0.189 nan 8.290 nan 0.000 0.536 379 V N -0.074 120.035 119.914 0.325 0.000 2.963 379 V HA 0.447 4.566 4.120 -0.001 0.000 0.306 379 V C 0.190 176.439 176.094 0.259 0.000 1.077 379 V CA 0.215 62.703 62.300 0.313 0.000 1.124 379 V CB 0.958 32.904 31.823 0.204 0.000 0.987 379 V HN 0.246 nan 8.190 nan 0.000 0.487 380 Y N 1.968 122.344 120.300 0.126 0.000 2.535 380 Y HA 0.656 5.205 4.550 -0.001 0.000 0.341 380 Y C 0.275 176.196 175.900 0.035 0.000 1.041 380 Y CA -0.231 57.930 58.100 0.101 0.000 1.307 380 Y CB 1.403 39.933 38.460 0.117 0.000 1.095 380 Y HN 0.775 nan 8.280 nan 0.000 0.534 381 A N 1.685 124.567 122.820 0.103 0.000 2.309 381 A HA 0.879 5.198 4.320 -0.001 0.000 0.317 381 A C -0.622 177.009 177.584 0.079 0.000 1.134 381 A CA -0.690 51.401 52.037 0.089 0.000 0.866 381 A CB 0.810 19.856 19.000 0.077 0.000 1.329 381 A HN 0.339 nan 8.150 nan 0.000 0.477 382 V N 0.071 120.031 119.914 0.077 0.000 3.264 382 V HA 0.345 4.464 4.120 -0.001 0.000 0.304 382 V C 1.856 177.987 176.094 0.062 0.000 1.086 382 V CA 0.622 62.963 62.300 0.068 0.000 1.090 382 V CB 1.153 33.010 31.823 0.056 0.000 1.112 382 V HN 1.162 nan 8.190 nan 0.000 0.472 383 A N 1.225 124.078 122.820 0.055 0.000 1.969 383 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 383 A C 2.224 179.840 177.584 0.053 0.000 1.169 383 A CA 1.675 53.739 52.037 0.044 0.000 0.635 383 A CB -0.747 18.274 19.000 0.035 0.000 0.810 383 A HN 0.987 nan 8.150 nan 0.000 0.445 384 S N -1.125 114.629 115.700 0.090 0.000 2.440 384 S HA 0.201 4.671 4.470 -0.001 0.000 0.238 384 S C 1.464 176.071 174.600 0.010 0.000 1.010 384 S CA 1.074 59.346 58.200 0.119 0.000 0.972 384 S CB -0.693 62.693 63.200 0.310 0.000 0.774 384 S HN 1.939 nan 8.310 nan 0.000 0.501 385 G N 1.295 110.126 108.800 0.052 0.000 2.164 385 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.212 385 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.212 385 G C -0.120 174.850 174.900 0.117 0.000 1.031 385 G CA -0.146 44.976 45.100 0.036 0.000 0.730 385 G HN 0.656 nan 8.290 nan 0.000 0.501 386 R N 0.250 120.866 120.500 0.193 0.000 2.221 386 R HA 0.585 4.924 4.340 -0.001 0.000 0.327 386 R C 0.414 176.805 176.300 0.150 0.000 1.033 386 R CA 0.062 56.302 56.100 0.234 0.000 0.887 386 R CB 1.001 31.368 30.300 0.110 0.000 1.057 386 R HN 0.656 nan 8.270 nan 0.000 0.455 387 V N 1.421 121.454 119.914 0.198 0.000 2.715 387 V HA 0.424 4.543 4.120 -0.001 0.000 0.310 387 V C -0.333 175.895 176.094 0.223 0.000 1.054 387 V CA -1.093 61.291 62.300 0.139 0.000 0.928 387 V CB 1.799 33.646 31.823 0.039 0.000 1.007 387 V HN 0.839 nan 8.190 nan 0.000 0.437 388 N N 2.239 121.020 118.700 0.134 0.000 2.406 388 N HA 0.294 5.033 4.740 -0.001 0.000 0.251 388 N C 0.748 176.170 175.510 -0.146 0.000 1.069 388 N CA -0.426 52.665 53.050 0.069 0.000 0.947 388 N CB 1.791 40.284 38.487 0.009 0.000 1.111 388 N HN 0.636 nan 8.380 nan 0.000 0.497 389 V N 4.098 123.916 119.914 -0.160 0.000 2.270 389 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 389 V C 2.350 178.303 176.094 -0.236 0.000 1.043 389 V CA 2.182 64.350 62.300 -0.221 0.000 1.014 389 V CB -0.807 30.936 31.823 -0.133 0.000 0.645 389 V HN 0.865 nan 8.190 nan 0.000 0.447 390 A N 0.297 122.995 122.820 -0.204 0.000 2.148 390 A HA -0.151 4.169 4.320 -0.001 0.000 0.222 390 A C 2.010 179.410 177.584 -0.307 0.000 1.161 390 A CA 1.810 53.709 52.037 -0.230 0.000 0.662 390 A CB -0.816 18.106 19.000 -0.131 0.000 0.799 390 A HN 0.632 nan 8.150 nan 0.000 0.466 391 G N -1.879 106.681 108.800 -0.400 0.000 3.337 391 G HA2 0.438 4.398 3.960 -0.001 0.000 0.246 391 G HA3 0.438 4.398 3.960 -0.001 0.000 0.246 391 G C 0.257 174.818 174.900 -0.566 0.000 1.131 391 G CA -0.397 44.234 45.100 -0.782 0.000 0.773 391 G HN 0.402 nan 8.290 nan 0.000 0.544 392 M N 1.868 121.241 119.600 -0.378 0.000 2.300 392 M HA 0.448 4.927 4.480 -0.001 0.000 0.348 392 M C -0.085 176.097 176.300 -0.196 0.000 1.151 392 M CA -0.243 54.886 55.300 -0.285 0.000 1.046 392 M CB 2.129 34.545 32.600 -0.306 0.000 1.647 392 M HN 0.134 nan 8.290 nan 0.000 0.451 393 T N -0.288 114.183 114.554 -0.138 0.000 2.903 393 T HA 0.488 4.837 4.350 -0.001 0.000 0.299 393 T C -2.551 172.122 174.700 -0.046 0.000 1.093 393 T CA -1.790 60.264 62.100 -0.077 0.000 1.002 393 T CB 1.776 70.613 68.868 -0.051 0.000 1.127 393 T HN 0.275 nan 8.240 nan 0.000 0.488 394 P HA -0.124 nan 4.420 nan 0.000 0.217 394 P C 1.000 178.297 177.300 -0.006 0.000 1.151 394 P CA 1.217 64.311 63.100 -0.010 0.000 0.849 394 P CB 0.075 31.774 31.700 -0.002 0.000 0.787 395 D N -1.176 119.220 120.400 -0.006 0.000 2.162 395 D HA -0.093 4.546 4.640 -0.001 0.000 0.203 395 D C 1.481 177.780 176.300 -0.001 0.000 0.967 395 D CA 1.079 55.079 54.000 0.001 0.000 0.840 395 D CB -0.244 40.560 40.800 0.008 0.000 0.972 395 D HN 0.320 nan 8.370 nan 0.000 0.482 396 N N 0.681 119.373 118.700 -0.013 0.000 2.415 396 N HA -0.100 4.640 4.740 -0.001 0.000 0.176 396 N C 1.730 177.230 175.510 -0.015 0.000 1.042 396 N CA 0.263 53.304 53.050 -0.014 0.000 0.902 396 N CB -0.571 37.901 38.487 -0.026 0.000 0.986 396 N HN -0.031 nan 8.380 nan 0.000 0.447 397 M N 1.211 120.801 119.600 -0.017 0.000 2.147 397 M HA -0.233 4.247 4.480 -0.001 0.000 0.253 397 M C 1.912 178.220 176.300 0.014 0.000 1.075 397 M CA 1.976 57.279 55.300 0.004 0.000 1.085 397 M CB -0.797 31.811 32.600 0.014 0.000 1.305 397 M HN 0.348 nan 8.290 nan 0.000 0.409 398 A N 0.090 122.912 122.820 0.003 0.000 1.834 398 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 398 A C -0.198 177.377 177.584 -0.014 0.000 1.203 398 A CA 2.025 54.059 52.037 -0.004 0.000 0.621 398 A CB -2.445 16.552 19.000 -0.005 0.000 0.841 398 A HN 0.488 nan 8.150 nan 0.000 0.446 399 P HA -0.216 nan 4.420 nan 0.000 0.217 399 P C 1.713 178.993 177.300 -0.034 0.000 1.158 399 P CA 1.927 65.017 63.100 -0.017 0.000 0.887 399 P CB -0.453 31.253 31.700 0.010 0.000 0.792 400 L N -0.759 120.457 121.223 -0.012 0.000 1.976 400 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 400 L C 2.263 179.116 176.870 -0.027 0.000 1.071 400 L CA 1.861 56.696 54.840 -0.009 0.000 0.746 400 L CB -2.160 39.903 42.059 0.006 0.000 0.890 400 L HN -0.098 nan 8.230 nan 0.000 0.432 401 C N 0.478 119.781 119.300 0.005 0.000 2.399 401 C HA -0.091 4.368 4.460 -0.001 0.000 0.296 401 C C 2.556 177.492 174.990 -0.090 0.000 1.415 401 C CA 0.965 59.967 59.018 -0.028 0.000 1.798 401 C CB -1.502 26.227 27.740 -0.018 0.000 1.802 401 C HN 0.644 nan 8.230 nan 0.000 0.549 402 E N 0.766 120.897 120.200 -0.114 0.000 2.075 402 E HA 0.001 4.350 4.350 -0.001 0.000 0.190 402 E C 2.497 178.920 176.600 -0.295 0.000 0.969 402 E CA 0.990 57.294 56.400 -0.159 0.000 0.815 402 E CB -0.329 29.291 29.700 -0.133 0.000 0.776 402 E HN 0.613 nan 8.360 nan 0.000 0.457 403 A N 1.999 124.555 122.820 -0.440 0.000 1.858 403 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 403 A C 2.244 179.562 177.584 -0.445 0.000 1.190 403 A CA 1.131 52.635 52.037 -0.888 0.000 0.617 403 A CB -0.850 17.423 19.000 -1.211 0.000 0.827 403 A HN 0.130 nan 8.150 nan 0.000 0.443 404 I N -0.458 119.992 120.570 -0.200 0.000 2.236 404 I HA -0.203 3.967 4.170 -0.001 0.000 0.249 404 I C 1.282 177.361 176.117 -0.064 0.000 1.102 404 I CA 0.575 61.829 61.300 -0.077 0.000 1.365 404 I CB -0.450 37.514 38.000 -0.059 0.000 1.051 404 I HN 0.121 nan 8.210 nan 0.000 0.420 408 V N -1.302 118.650 119.914 0.064 0.000 3.578 408 V HA 0.485 4.605 4.120 -0.001 0.000 0.290 408 V C 0.810 176.961 176.094 0.094 0.000 1.376 408 V CA -0.132 62.242 62.300 0.123 0.000 1.083 408 V CB -0.626 31.306 31.823 0.182 0.000 0.911 408 V HN 0.326 nan 8.190 nan 0.000 0.433 409 L N 0.000 121.272 121.223 0.081 0.000 2.949 409 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 409 L CA 0.000 54.894 54.840 0.090 0.000 0.813 409 L CB 0.000 42.124 42.059 0.109 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502