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 3ict_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRKIVVVGGV AGGASVAARL RRLSEEDEII XVERGEYISF ANCGLPYYIG DATA SEQUENCE GVITERQKLL VQTVERXSKR FNLDIRVLSE VVKINKEEKT ITIKNVTTNE DATA SEQUENCE TYNEAYDVLI LSPGAKPIVP SIPGIEEAKA LFTLRNVPDT DRIKAYIDEK DATA SEQUENCE KPRHATVIGG GFIGVEXVEN LRERGIEVTL VEXANQVXPP IDYEXAAYVH DATA SEQUENCE EHXKNHDVEL VFEDGVDALE ENGAVVRLKS GSVIQTDXLI LAIGVQPESS DATA SEQUENCE LAKGAGLALG VRGTIKVNEK FQTSDPHIYA IGDAIEVKDF VTETETXIPL DATA SEQUENCE AWPANRQGRX LADIIHGHTD SLYKGTLGTS VAKVFDLTVA TTGLNEKILK DATA SEQUENCE RLNIPYEVVH VQANSHAGYY PNATPVLIKL IFNKDSGKIY GAQTLGRDGV DATA SEQUENCE DKRXDVIATA IKANLTVLDL PDLELSYAPP YSSAKDPVNX VGYAASNIVD DATA SEQUENCE GFVDTVQWHE IDRIVENGGY LIDVREPNEL KQGXIKGSIN IPLDELRDRL DATA SEQUENCE EEVPVDKDIY ITCQLGXRGY VAARXLXEKG YKVKNVDGGF KLYGTVLPER DATA SEQUENCE IVY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.651 174.600 0.084 0.000 1.055 2 S CA 0.000 58.250 58.200 0.083 0.000 1.107 2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 3 R N 1.991 122.561 120.500 0.117 0.000 2.778 3 R HA 0.513 4.853 4.340 0.000 0.000 0.277 3 R C -0.828 175.531 176.300 0.099 0.000 0.977 3 R CA -1.037 55.130 56.100 0.112 0.000 0.950 3 R CB 1.765 32.157 30.300 0.154 0.000 1.165 3 R HN 0.525 nan 8.270 nan 0.000 0.474 4 K N 2.834 123.290 120.400 0.093 0.000 2.253 4 K HA 0.340 4.660 4.320 0.000 0.000 0.277 4 K C -0.948 175.726 176.600 0.123 0.000 1.053 4 K CA -0.247 56.096 56.287 0.094 0.000 0.892 4 K CB 0.552 33.105 32.500 0.088 0.000 1.102 4 K HN 0.451 nan 8.250 nan 0.000 0.469 5 I N 4.637 125.264 120.570 0.095 0.000 2.378 5 I HA 0.253 4.423 4.170 0.000 0.000 0.291 5 I C -0.757 175.391 176.117 0.051 0.000 0.992 5 I CA -1.167 60.181 61.300 0.081 0.000 1.154 5 I CB 1.964 39.996 38.000 0.054 0.000 1.315 5 I HN 0.226 nan 8.210 nan 0.000 0.448 6 V N 7.156 127.091 119.914 0.035 0.000 2.417 6 V HA 0.393 4.513 4.120 0.000 0.000 0.291 6 V C -0.128 175.938 176.094 -0.047 0.000 1.024 6 V CA -0.683 61.619 62.300 0.002 0.000 0.861 6 V CB 2.016 33.846 31.823 0.013 0.000 0.985 6 V HN 0.396 nan 8.190 nan 0.000 0.436 7 V N 5.776 125.665 119.914 -0.041 0.000 2.384 7 V HA 0.423 4.543 4.120 0.000 0.000 0.287 7 V C -0.111 175.952 176.094 -0.052 0.000 1.020 7 V CA -0.640 61.625 62.300 -0.058 0.000 0.850 7 V CB 1.821 33.606 31.823 -0.063 0.000 0.987 7 V HN 0.609 nan 8.190 nan 0.000 0.436 8 V N 3.978 123.854 119.914 -0.062 0.000 2.383 8 V HA 0.880 5.000 4.120 0.000 0.000 0.275 8 V C 0.667 176.734 176.094 -0.046 0.000 1.036 8 V CA 0.273 62.543 62.300 -0.050 0.000 0.889 8 V CB 0.633 32.422 31.823 -0.058 0.000 0.985 8 V HN 1.316 nan 8.190 nan 0.000 0.459 9 G N 3.511 112.292 108.800 -0.030 0.000 3.055 9 G HA2 0.262 4.222 3.960 0.000 0.000 0.686 9 G HA3 0.262 4.222 3.960 0.000 0.000 0.686 9 G C 0.077 174.958 174.900 -0.032 0.000 1.087 9 G CA -0.414 44.671 45.100 -0.026 0.000 0.779 9 G HN 1.375 nan 8.290 nan 0.000 0.599 10 G N 0.316 109.108 108.800 -0.014 0.000 4.250 10 G HA2 0.626 4.586 3.960 0.000 0.000 0.295 10 G HA3 0.626 4.586 3.960 0.000 0.000 0.295 10 G C 0.717 175.596 174.900 -0.034 0.000 1.081 10 G CA 0.911 46.001 45.100 -0.017 0.000 0.854 10 G HN 1.116 nan 8.290 nan 0.000 0.524 11 V N 0.523 120.385 119.914 -0.086 0.000 6.292 11 V HA 0.550 4.670 4.120 0.000 0.000 0.171 11 V C 2.475 178.464 176.094 -0.175 0.000 1.422 11 V CA 0.764 62.957 62.300 -0.177 0.000 1.121 11 V CB -0.352 31.285 31.823 -0.309 0.000 2.044 11 V HN 0.205 nan 8.190 nan 0.000 0.328 12 A N 0.537 123.242 122.820 -0.193 0.000 1.828 12 A HA -0.039 4.281 4.320 0.000 0.000 0.215 12 A C 2.195 179.672 177.584 -0.177 0.000 1.203 12 A CA 2.315 54.246 52.037 -0.177 0.000 0.614 12 A CB -1.622 17.279 19.000 -0.164 0.000 0.844 12 A HN 0.833 nan 8.150 nan 0.000 0.445 13 G N -1.144 107.551 108.800 -0.175 0.000 2.404 13 G HA2 0.093 4.053 3.960 0.000 0.000 0.215 13 G HA3 0.093 4.053 3.960 0.000 0.000 0.215 13 G C 1.528 176.317 174.900 -0.185 0.000 1.174 13 G CA 1.319 46.298 45.100 -0.201 0.000 0.780 13 G HN 0.777 nan 8.290 nan 0.000 0.537 14 G N 1.086 109.798 108.800 -0.147 0.000 2.421 14 G HA2 0.060 4.020 3.960 0.000 0.000 0.216 14 G HA3 0.060 4.020 3.960 0.000 0.000 0.216 14 G C 2.061 176.884 174.900 -0.128 0.000 1.171 14 G CA 1.551 46.576 45.100 -0.125 0.000 0.775 14 G HN 0.632 nan 8.290 nan 0.000 0.543 15 A N 0.453 123.200 122.820 -0.122 0.000 1.930 15 A HA 0.065 4.385 4.320 0.000 0.000 0.217 15 A C 2.678 180.162 177.584 -0.167 0.000 1.175 15 A CA 2.153 54.118 52.037 -0.119 0.000 0.627 15 A CB -0.564 18.382 19.000 -0.090 0.000 0.815 15 A HN 0.308 nan 8.150 nan 0.000 0.443 16 S N -0.944 114.647 115.700 -0.182 0.000 2.348 16 S HA -0.149 4.321 4.470 0.000 0.000 0.221 16 S C 1.977 176.439 174.600 -0.229 0.000 1.033 16 S CA 1.419 59.493 58.200 -0.210 0.000 1.010 16 S CB -0.524 62.541 63.200 -0.226 0.000 0.891 16 S HN 0.443 nan 8.310 nan 0.000 0.442 17 V N 1.745 121.527 119.914 -0.220 0.000 2.343 17 V HA -0.150 3.970 4.120 0.000 0.000 0.247 17 V C 2.377 178.346 176.094 -0.209 0.000 1.051 17 V CA 1.944 64.116 62.300 -0.214 0.000 1.036 17 V CB -0.954 30.744 31.823 -0.209 0.000 0.654 17 V HN 0.486 nan 8.190 nan 0.000 0.451 18 A N -0.133 122.567 122.820 -0.198 0.000 1.883 18 A HA -0.106 4.214 4.320 0.000 0.000 0.217 18 A C 2.428 179.826 177.584 -0.311 0.000 1.186 18 A CA 2.403 54.322 52.037 -0.197 0.000 0.624 18 A CB -1.082 17.831 19.000 -0.145 0.000 0.822 18 A HN 0.831 nan 8.150 nan 0.000 0.444 19 A N -0.335 122.225 122.820 -0.433 0.000 1.873 19 A HA -0.131 4.189 4.320 0.000 0.000 0.215 19 A C 2.195 179.413 177.584 -0.610 0.000 1.186 19 A CA 2.137 53.683 52.037 -0.818 0.000 0.616 19 A CB -0.456 18.070 19.000 -0.791 0.000 0.823 19 A HN 0.463 nan 8.150 nan 0.000 0.442 20 R N 0.067 120.343 120.500 -0.372 0.000 2.081 20 R HA -0.002 4.338 4.340 0.000 0.000 0.235 20 R C 1.880 178.047 176.300 -0.221 0.000 1.131 20 R CA 1.564 57.511 56.100 -0.255 0.000 0.960 20 R CB -0.946 29.234 30.300 -0.200 0.000 0.856 20 R HN 0.513 nan 8.270 nan 0.000 0.436 21 L N 0.042 121.130 121.223 -0.224 0.000 2.012 21 L HA -0.201 4.139 4.340 0.000 0.000 0.210 21 L C 2.613 179.345 176.870 -0.230 0.000 1.073 21 L CA 1.789 56.502 54.840 -0.212 0.000 0.748 21 L CB -0.463 41.487 42.059 -0.182 0.000 0.891 21 L HN 0.178 nan 8.230 nan 0.000 0.431 22 R N 0.681 121.055 120.500 -0.210 0.000 2.083 22 R HA -0.154 4.186 4.340 0.000 0.000 0.237 22 R C 2.274 178.529 176.300 -0.075 0.000 1.137 22 R CA 1.619 57.648 56.100 -0.118 0.000 0.951 22 R CB -0.395 29.890 30.300 -0.025 0.000 0.851 22 R HN 0.220 nan 8.270 nan 0.000 0.434 23 R N -0.178 120.265 120.500 -0.096 0.000 2.152 23 R HA -0.065 4.275 4.340 0.000 0.000 0.232 23 R C 2.136 178.401 176.300 -0.059 0.000 1.117 23 R CA 1.419 57.496 56.100 -0.039 0.000 0.981 23 R CB -0.296 29.977 30.300 -0.045 0.000 0.870 23 R HN 0.280 nan 8.270 nan 0.000 0.451 24 L N -0.693 120.467 121.223 -0.105 0.000 2.270 24 L HA 0.048 4.388 4.340 0.000 0.000 0.210 24 L C 0.858 177.673 176.870 -0.091 0.000 1.104 24 L CA 0.341 55.129 54.840 -0.087 0.000 0.804 24 L CB 0.257 42.269 42.059 -0.078 0.000 0.937 24 L HN -0.027 nan 8.230 nan 0.000 0.450 25 S N -1.069 114.530 115.700 -0.170 0.000 2.649 25 S HA 0.207 4.677 4.470 0.000 0.000 0.274 25 S C 0.367 174.903 174.600 -0.106 0.000 1.176 25 S CA -0.656 57.451 58.200 -0.156 0.000 0.988 25 S CB 1.282 64.266 63.200 -0.359 0.000 1.071 25 S HN 0.022 nan 8.310 nan 0.000 0.478 26 E N 2.960 123.136 120.200 -0.040 0.000 2.285 26 E HA -0.013 4.337 4.350 0.000 0.000 0.194 26 E C 1.116 177.707 176.600 -0.014 0.000 0.997 26 E CA 0.820 57.210 56.400 -0.017 0.000 0.845 26 E CB 0.192 29.893 29.700 0.002 0.000 0.782 26 E HN 0.813 nan 8.360 nan 0.000 0.491 27 E N 0.699 120.892 120.200 -0.012 0.000 2.158 27 E HA -0.056 4.294 4.350 0.000 0.000 0.191 27 E C 0.137 176.743 176.600 0.010 0.000 0.982 27 E CA 0.265 56.671 56.400 0.010 0.000 0.823 27 E CB 0.228 29.948 29.700 0.033 0.000 0.766 27 E HN 0.192 nan 8.360 nan 0.000 0.468 28 D N 1.487 121.878 120.400 -0.015 0.000 2.382 28 D HA -0.025 4.615 4.640 0.000 0.000 0.240 28 D C -0.100 176.201 176.300 0.002 0.000 1.146 28 D CA 0.375 54.376 54.000 0.001 0.000 0.897 28 D CB 0.783 41.557 40.800 -0.042 0.000 1.197 28 D HN 0.061 nan 8.370 nan 0.000 0.432 29 E N 1.545 121.759 120.200 0.024 0.000 2.115 29 E HA 0.327 4.678 4.350 0.000 0.000 0.282 29 E C -0.813 175.802 176.600 0.026 0.000 0.987 29 E CA -0.494 55.922 56.400 0.025 0.000 0.797 29 E CB 0.375 30.096 29.700 0.036 0.000 1.086 29 E HN 0.311 nan 8.360 nan 0.000 0.397 30 I N 6.300 126.878 120.570 0.014 0.000 2.362 30 I HA 0.352 4.522 4.170 0.000 0.000 0.289 30 I C -0.076 176.052 176.117 0.019 0.000 0.994 30 I CA -0.560 60.745 61.300 0.008 0.000 1.158 30 I CB 1.102 39.089 38.000 -0.022 0.000 1.315 30 I HN 0.504 nan 8.210 nan 0.000 0.451 34 E N 4.160 124.370 120.200 0.017 0.000 2.248 34 E HA 0.572 4.922 4.350 0.000 0.000 0.267 34 E C 0.748 177.359 176.600 0.018 0.000 0.877 34 E CA -0.774 55.639 56.400 0.023 0.000 0.759 34 E CB 1.928 31.654 29.700 0.042 0.000 1.182 34 E HN 0.606 nan 8.360 nan 0.000 0.418 35 R N 2.778 123.290 120.500 0.019 0.000 2.200 35 R HA 0.206 4.546 4.340 0.000 0.000 0.208 35 R C 0.572 176.870 176.300 -0.003 0.000 1.033 35 R CA 0.759 56.863 56.100 0.007 0.000 1.000 35 R CB -0.016 30.290 30.300 0.008 0.000 0.906 35 R HN 0.390 nan 8.270 nan 0.000 0.462 36 G N 0.411 109.215 108.800 0.007 0.000 2.532 36 G HA2 0.042 4.002 3.960 0.000 0.000 0.291 36 G HA3 0.042 4.002 3.960 0.000 0.000 0.291 36 G C -0.110 174.722 174.900 -0.113 0.000 1.349 36 G CA -0.427 44.651 45.100 -0.035 0.000 1.038 36 G HN 0.264 nan 8.290 nan 0.000 0.518 37 E N -1.797 118.227 120.200 -0.293 0.000 2.340 37 E HA 0.099 4.449 4.350 0.000 0.000 0.194 37 E C -0.546 175.706 176.600 -0.580 0.000 0.996 37 E CA 0.138 56.223 56.400 -0.526 0.000 0.869 37 E CB 0.158 29.363 29.700 -0.824 0.000 0.835 37 E HN 0.414 nan 8.360 nan 0.000 0.493 38 Y N 0.464 120.775 120.300 0.020 0.000 2.468 38 Y HA 0.385 4.935 4.550 -0.000 0.000 0.342 38 Y C 0.179 176.191 175.900 0.187 0.000 1.021 38 Y CA -1.413 56.733 58.100 0.077 0.000 1.079 38 Y CB 1.130 39.608 38.460 0.030 0.000 1.226 38 Y HN -0.064 nan 8.280 nan 0.000 0.460 39 I N -1.609 119.148 120.570 0.312 0.000 2.648 39 I HA 0.676 4.846 4.170 0.000 0.000 0.304 39 I C 0.250 176.480 176.117 0.189 0.000 1.009 39 I CA -0.941 60.490 61.300 0.218 0.000 1.114 39 I CB 2.026 40.096 38.000 0.117 0.000 1.293 39 I HN 0.660 nan 8.210 nan 0.000 0.449 40 S N 2.345 118.086 115.700 0.069 0.000 3.561 40 S HA -0.231 4.239 4.470 0.000 0.000 0.318 40 S C -0.007 174.596 174.600 0.005 0.000 1.181 40 S CA 1.169 59.361 58.200 -0.013 0.000 0.916 40 S CB -2.474 60.737 63.200 0.018 0.000 0.966 40 S HN 0.811 nan 8.310 nan 0.000 0.550 41 F N -0.142 119.815 119.950 0.012 0.000 2.410 41 F HA 0.693 5.220 4.527 0.000 0.000 0.334 41 F C 0.492 176.280 175.800 -0.020 0.000 1.134 41 F CA -0.777 57.208 58.000 -0.025 0.000 1.227 41 F CB 0.590 39.566 39.000 -0.040 0.000 1.194 41 F HN 0.113 nan 8.300 nan 0.000 0.571 42 A N 3.824 126.704 122.820 0.099 0.000 2.915 42 A HA 0.137 4.457 4.320 0.000 0.000 0.292 42 A C 1.080 178.745 177.584 0.135 0.000 1.632 42 A CA -0.462 51.592 52.037 0.029 0.000 1.337 42 A CB -1.278 17.751 19.000 0.048 0.000 1.111 42 A HN 0.839 nan 8.150 nan 0.000 0.569 43 N N 1.054 119.753 118.700 -0.001 0.000 2.289 43 N HA -0.166 4.574 4.740 0.000 0.000 0.184 43 N C 1.179 176.777 175.510 0.147 0.000 1.016 43 N CA 1.798 54.969 53.050 0.202 0.000 0.872 43 N CB -0.796 37.785 38.487 0.157 0.000 0.973 43 N HN 0.546 nan 8.380 nan 0.000 0.433 44 C N 0.133 119.488 119.300 0.092 0.000 2.437 44 C HA 0.157 4.617 4.460 0.000 0.000 0.283 44 C C 2.655 177.771 174.990 0.211 0.000 1.424 44 C CA 0.368 59.461 59.018 0.125 0.000 1.782 44 C CB -1.544 26.256 27.740 0.101 0.000 1.833 44 C HN 0.646 nan 8.230 nan 0.000 0.532 45 G N 0.335 109.259 108.800 0.206 0.000 2.683 45 G HA2 0.063 4.023 3.960 0.000 0.000 0.213 45 G HA3 0.063 4.023 3.960 0.000 0.000 0.213 45 G C 1.479 176.539 174.900 0.265 0.000 1.142 45 G CA 0.031 45.300 45.100 0.281 0.000 0.793 45 G HN 0.504 nan 8.290 nan 0.000 0.534 46 L N 0.860 122.196 121.223 0.189 0.000 2.021 46 L HA -0.114 4.226 4.340 0.000 0.000 0.215 46 L C 0.017 176.954 176.870 0.113 0.000 1.074 46 L CA 1.519 56.459 54.840 0.167 0.000 0.760 46 L CB -1.396 40.749 42.059 0.142 0.000 0.889 46 L HN 0.151 nan 8.230 nan 0.000 0.433 47 P HA -0.172 nan 4.420 nan 0.000 0.220 47 P C 1.080 178.239 177.300 -0.235 0.000 1.148 47 P CA 1.429 64.411 63.100 -0.198 0.000 0.803 47 P CB -0.050 31.419 31.700 -0.385 0.000 0.782 48 Y N -3.006 117.330 120.300 0.059 0.000 2.420 48 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 48 Y C 2.452 178.404 175.900 0.086 0.000 1.119 48 Y CA 0.613 58.743 58.100 0.050 0.000 1.229 48 Y CB -1.140 37.351 38.460 0.052 0.000 1.026 48 Y HN -0.048 nan 8.280 nan 0.000 0.554 49 Y N 0.541 120.907 120.300 0.110 0.000 2.133 49 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 49 Y C 2.062 177.967 175.900 0.009 0.000 1.134 49 Y CA 1.205 59.336 58.100 0.051 0.000 1.133 49 Y CB -0.727 37.750 38.460 0.029 0.000 0.987 49 Y HN 0.041 nan 8.280 nan 0.000 0.502 50 I N 0.039 120.531 120.570 -0.130 0.000 2.264 50 I HA -0.280 3.890 4.170 0.000 0.000 0.248 50 I C 2.433 178.438 176.117 -0.185 0.000 1.111 50 I CA 1.640 62.800 61.300 -0.234 0.000 1.382 50 I CB -0.921 36.999 38.000 -0.133 0.000 1.060 50 I HN 0.391 nan 8.210 nan 0.000 0.418 51 G N -0.275 108.462 108.800 -0.106 0.000 2.848 51 G HA2 0.137 4.097 3.960 0.000 0.000 0.208 51 G HA3 0.137 4.097 3.960 0.000 0.000 0.208 51 G C 1.411 176.289 174.900 -0.037 0.000 1.152 51 G CA 0.516 45.578 45.100 -0.065 0.000 0.789 51 G HN 0.595 nan 8.290 nan 0.000 0.531 52 G N -0.956 107.805 108.800 -0.064 0.000 2.155 52 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 52 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 52 G C 1.134 176.056 174.900 0.036 0.000 0.983 52 G CA 0.589 45.666 45.100 -0.038 0.000 0.676 52 G HN 0.451 nan 8.290 nan 0.000 0.528 53 V N 0.207 120.175 119.914 0.090 0.000 2.407 53 V HA 0.167 4.287 4.120 0.000 0.000 0.245 53 V C 1.737 177.892 176.094 0.101 0.000 1.041 53 V CA 1.630 63.995 62.300 0.108 0.000 1.040 53 V CB -0.051 31.877 31.823 0.175 0.000 0.671 53 V HN 0.472 nan 8.190 nan 0.000 0.455 54 I N 1.529 122.194 120.570 0.158 0.000 2.281 54 I HA 0.075 4.245 4.170 0.000 0.000 0.293 54 I C 1.607 177.849 176.117 0.209 0.000 1.085 54 I CA 0.069 61.468 61.300 0.165 0.000 1.257 54 I CB 1.307 39.433 38.000 0.211 0.000 1.430 54 I HN 0.300 nan 8.210 nan 0.000 0.489 55 T N 0.879 115.514 114.554 0.134 0.000 2.978 55 T HA -0.023 4.327 4.350 0.000 0.000 0.262 55 T C 0.751 175.552 174.700 0.168 0.000 1.063 55 T CA 0.292 62.466 62.100 0.123 0.000 1.140 55 T CB 0.012 68.919 68.868 0.066 0.000 0.886 55 T HN 0.506 nan 8.240 nan 0.000 0.470 56 E N 1.202 121.478 120.200 0.126 0.000 2.081 56 E HA 0.332 4.682 4.350 0.000 0.000 0.281 56 E C 1.248 177.852 176.600 0.007 0.000 0.986 56 E CA -0.594 55.849 56.400 0.072 0.000 0.796 56 E CB 0.819 30.535 29.700 0.028 0.000 1.085 56 E HN 0.258 nan 8.360 nan 0.000 0.398 57 R N 3.143 123.623 120.500 -0.034 0.000 2.091 57 R HA -0.229 4.111 4.340 0.000 0.000 0.238 57 R C 1.758 177.898 176.300 -0.266 0.000 1.136 57 R CA 1.740 57.646 56.100 -0.323 0.000 0.959 57 R CB 0.107 30.259 30.300 -0.246 0.000 0.856 57 R HN 0.481 nan 8.270 nan 0.000 0.437 58 Q N 1.025 120.738 119.800 -0.145 0.000 2.170 58 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 58 Q C 1.573 177.509 176.000 -0.106 0.000 0.976 58 Q CA 1.747 57.476 55.803 -0.122 0.000 0.858 58 Q CB 0.010 28.709 28.738 -0.066 0.000 0.907 58 Q HN 0.275 nan 8.270 nan 0.000 0.433 59 K N -0.459 119.891 120.400 -0.083 0.000 2.152 59 K HA -0.101 4.219 4.320 0.000 0.000 0.206 59 K C 1.821 178.382 176.600 -0.064 0.000 1.048 59 K CA 1.120 57.374 56.287 -0.055 0.000 0.933 59 K CB -0.159 32.325 32.500 -0.028 0.000 0.721 59 K HN 0.283 nan 8.250 nan 0.000 0.447 60 L N 0.858 122.012 121.223 -0.115 0.000 2.362 60 L HA -0.087 4.254 4.340 0.000 0.000 0.219 60 L C 0.578 177.410 176.870 -0.063 0.000 1.134 60 L CA 0.483 55.266 54.840 -0.094 0.000 0.807 60 L CB -0.139 41.805 42.059 -0.192 0.000 0.927 60 L HN 0.117 nan 8.230 nan 0.000 0.447 61 L N -0.317 120.839 121.223 -0.112 0.000 2.353 61 L HA 0.152 4.492 4.340 0.000 0.000 0.269 61 L C 1.224 178.079 176.870 -0.025 0.000 1.085 61 L CA -0.592 54.196 54.840 -0.086 0.000 0.938 61 L CB 0.809 42.747 42.059 -0.202 0.000 1.312 61 L HN -0.151 nan 8.230 nan 0.000 0.429 62 V N 1.362 121.282 119.914 0.009 0.000 2.215 62 V HA -0.241 3.879 4.120 0.000 0.000 0.246 62 V C 1.122 177.227 176.094 0.018 0.000 1.047 62 V CA 1.627 63.933 62.300 0.010 0.000 0.999 62 V CB -0.398 31.431 31.823 0.010 0.000 0.635 62 V HN 0.737 nan 8.190 nan 0.000 0.450 63 Q N -0.124 119.699 119.800 0.038 0.000 2.309 63 Q HA 0.444 4.784 4.340 0.000 0.000 0.264 63 Q C -0.170 175.868 176.000 0.064 0.000 1.008 63 Q CA -0.307 55.524 55.803 0.046 0.000 0.853 63 Q CB 1.927 30.702 28.738 0.062 0.000 1.314 63 Q HN 0.686 nan 8.270 nan 0.000 0.448 64 T N -2.284 112.303 114.554 0.055 0.000 2.899 64 T HA 0.216 4.566 4.350 0.000 0.000 0.284 64 T C 1.243 175.986 174.700 0.070 0.000 1.004 64 T CA -0.774 61.368 62.100 0.071 0.000 1.043 64 T CB 0.915 69.813 68.868 0.051 0.000 1.013 64 T HN 0.301 nan 8.240 nan 0.000 0.518 65 V N 1.979 121.940 119.914 0.078 0.000 2.343 65 V HA -0.144 3.976 4.120 0.000 0.000 0.247 65 V C 2.647 178.768 176.094 0.044 0.000 1.051 65 V CA 2.151 64.489 62.300 0.064 0.000 1.036 65 V CB -1.108 30.749 31.823 0.056 0.000 0.654 65 V HN 0.908 nan 8.190 nan 0.000 0.451 66 E N 0.009 120.230 120.200 0.034 0.000 2.038 66 E HA -0.129 4.221 4.350 0.000 0.000 0.195 66 E C 1.577 178.181 176.600 0.007 0.000 1.000 66 E CA 0.850 57.260 56.400 0.018 0.000 0.803 66 E CB -0.248 29.460 29.700 0.013 0.000 0.750 66 E HN 0.543 nan 8.360 nan 0.000 0.448 70 K N 2.616 123.007 120.400 -0.015 0.000 2.025 70 K HA 0.189 4.510 4.320 0.000 0.000 0.207 70 K C 2.240 178.775 176.600 -0.108 0.000 1.049 70 K CA 1.800 58.059 56.287 -0.048 0.000 0.933 70 K CB -0.450 32.020 32.500 -0.050 0.000 0.714 70 K HN 0.436 nan 8.250 nan 0.000 0.438 71 R N -1.260 119.118 120.500 -0.203 0.000 2.115 71 R HA -0.054 4.286 4.340 0.000 0.000 0.230 71 R C 0.609 176.576 176.300 -0.555 0.000 1.111 71 R CA 1.421 57.254 56.100 -0.446 0.000 0.976 71 R CB -0.064 29.825 30.300 -0.684 0.000 0.870 71 R HN 0.232 nan 8.270 nan 0.000 0.445 72 F N 0.355 120.292 119.950 -0.022 0.000 2.654 72 F HA 0.271 4.798 4.527 0.000 0.000 0.303 72 F C 0.068 175.851 175.800 -0.028 0.000 1.099 72 F CA -0.817 57.165 58.000 -0.029 0.000 1.270 72 F CB -0.127 38.852 39.000 -0.035 0.000 1.024 72 F HN 0.008 nan 8.300 nan 0.000 0.548 73 N N 1.625 120.378 118.700 0.087 0.000 2.686 73 N HA -0.214 4.526 4.740 0.000 0.000 0.261 73 N C -1.347 174.203 175.510 0.067 0.000 1.001 73 N CA 0.246 53.329 53.050 0.055 0.000 0.764 73 N CB -0.954 37.555 38.487 0.038 0.000 0.898 73 N HN 0.072 nan 8.380 nan 0.000 0.544 74 L N 0.916 122.186 121.223 0.078 0.000 2.322 74 L HA 0.377 4.717 4.340 0.000 0.000 0.281 74 L C 0.045 176.943 176.870 0.047 0.000 1.014 74 L CA -0.641 54.238 54.840 0.066 0.000 0.815 74 L CB 1.609 43.722 42.059 0.090 0.000 1.247 74 L HN 0.178 nan 8.230 nan 0.000 0.421 75 D N 4.341 124.764 120.400 0.038 0.000 2.453 75 D HA 0.241 4.881 4.640 0.000 0.000 0.223 75 D C -0.466 175.858 176.300 0.039 0.000 1.183 75 D CA 0.073 54.095 54.000 0.036 0.000 0.933 75 D CB -0.044 40.778 40.800 0.036 0.000 1.038 75 D HN 0.302 nan 8.370 nan 0.000 0.513 76 I N 4.083 124.676 120.570 0.039 0.000 2.312 76 I HA 0.312 4.482 4.170 0.000 0.000 0.290 76 I C 0.578 176.718 176.117 0.040 0.000 1.008 76 I CA -0.703 60.621 61.300 0.039 0.000 1.226 76 I CB 1.109 39.135 38.000 0.043 0.000 1.371 76 I HN 0.020 nan 8.210 nan 0.000 0.468 77 R N 6.186 126.713 120.500 0.045 0.000 2.287 77 R HA 0.377 4.717 4.340 0.000 0.000 0.316 77 R C -0.329 175.994 176.300 0.039 0.000 1.050 77 R CA -0.549 55.582 56.100 0.052 0.000 0.983 77 R CB 1.260 31.612 30.300 0.088 0.000 1.140 77 R HN 0.566 nan 8.270 nan 0.000 0.528 78 V N 0.557 120.485 119.914 0.022 0.000 3.214 78 V HA 0.298 4.419 4.120 0.000 0.000 0.306 78 V C 0.980 177.071 176.094 -0.005 0.000 1.078 78 V CA -0.794 61.507 62.300 0.001 0.000 1.077 78 V CB 0.454 32.261 31.823 -0.028 0.000 1.121 78 V HN 0.832 nan 8.190 nan 0.000 0.468 79 L N 0.311 121.519 121.223 -0.026 0.000 3.829 79 L HA -0.170 4.171 4.340 0.000 0.000 0.440 79 L C 0.306 177.181 176.870 0.008 0.000 1.192 79 L CA 0.902 55.729 54.840 -0.022 0.000 0.848 79 L CB -2.184 39.854 42.059 -0.036 0.000 1.744 79 L HN 0.864 nan 8.230 nan 0.000 0.920 80 S N -0.316 115.393 115.700 0.015 0.000 2.659 80 S HA 0.445 4.916 4.470 0.000 0.000 0.312 80 S C -0.217 174.381 174.600 -0.005 0.000 1.114 80 S CA -0.712 57.502 58.200 0.024 0.000 1.063 80 S CB 2.262 65.495 63.200 0.056 0.000 0.996 80 S HN 0.312 nan 8.310 nan 0.000 0.478 81 E N 3.072 123.260 120.200 -0.020 0.000 2.133 81 E HA 0.413 4.763 4.350 0.000 0.000 0.274 81 E C -0.889 175.678 176.600 -0.054 0.000 0.930 81 E CA -0.644 55.740 56.400 -0.027 0.000 0.770 81 E CB 0.821 30.511 29.700 -0.018 0.000 1.104 81 E HN 0.366 nan 8.360 nan 0.000 0.403 82 V N 5.897 125.779 119.914 -0.054 0.000 2.479 82 V HA -0.009 4.111 4.120 0.000 0.000 0.281 82 V C 1.191 177.255 176.094 -0.051 0.000 1.031 82 V CA 0.212 62.471 62.300 -0.068 0.000 1.038 82 V CB 0.862 32.649 31.823 -0.059 0.000 0.981 82 V HN 0.749 nan 8.190 nan 0.000 0.478 83 V N 1.796 121.676 119.914 -0.056 0.000 3.621 83 V HA 0.454 4.574 4.120 0.000 0.000 0.263 83 V C 0.439 176.517 176.094 -0.027 0.000 1.272 83 V CA 0.447 62.725 62.300 -0.037 0.000 1.080 83 V CB -0.142 31.660 31.823 -0.036 0.000 0.816 83 V HN 0.773 nan 8.190 nan 0.000 0.451 84 K N 0.406 120.790 120.400 -0.028 0.000 2.557 84 K HA 0.583 4.903 4.320 0.000 0.000 0.257 84 K C -1.844 174.758 176.600 0.003 0.000 0.933 84 K CA -0.731 55.549 56.287 -0.011 0.000 0.820 84 K CB 2.463 34.957 32.500 -0.009 0.000 1.330 84 K HN 0.271 nan 8.250 nan 0.000 0.432 85 I N 3.519 124.100 120.570 0.018 0.000 2.354 85 I HA 0.274 4.444 4.170 0.000 0.000 0.292 85 I C -0.403 175.758 176.117 0.073 0.000 0.989 85 I CA -0.989 60.344 61.300 0.056 0.000 1.188 85 I CB 1.512 39.537 38.000 0.042 0.000 1.342 85 I HN 0.435 nan 8.210 nan 0.000 0.457 86 N N 7.120 125.883 118.700 0.105 0.000 2.955 86 N HA 0.100 4.840 4.740 0.000 0.000 0.242 86 N C 0.733 176.292 175.510 0.082 0.000 1.123 86 N CA -0.358 52.733 53.050 0.069 0.000 0.949 86 N CB 1.095 39.605 38.487 0.037 0.000 1.214 86 N HN 0.660 nan 8.380 nan 0.000 0.504 87 K N 0.440 120.896 120.400 0.093 0.000 2.288 87 K HA -0.021 4.299 4.320 0.000 0.000 0.201 87 K C 0.800 177.430 176.600 0.049 0.000 1.048 87 K CA 0.937 57.297 56.287 0.122 0.000 0.956 87 K CB 0.266 32.839 32.500 0.121 0.000 0.746 87 K HN 0.146 nan 8.250 nan 0.000 0.461 88 E N 1.651 121.862 120.200 0.018 0.000 2.112 88 E HA -0.133 4.217 4.350 0.000 0.000 0.190 88 E C 1.343 177.916 176.600 -0.044 0.000 0.979 88 E CA 1.065 57.461 56.400 -0.006 0.000 0.814 88 E CB -0.062 29.637 29.700 -0.001 0.000 0.762 88 E HN 0.488 nan 8.360 nan 0.000 0.460 89 E N 1.076 121.244 120.200 -0.052 0.000 2.371 89 E HA 0.040 4.390 4.350 0.000 0.000 0.194 89 E C -0.137 176.352 176.600 -0.184 0.000 1.012 89 E CA 0.084 56.432 56.400 -0.086 0.000 0.860 89 E CB -0.137 29.531 29.700 -0.053 0.000 0.811 89 E HN 0.123 nan 8.360 nan 0.000 0.502 90 K N 0.829 121.074 120.400 -0.258 0.000 3.148 90 K HA -0.172 4.148 4.320 0.000 0.000 0.267 90 K C -0.571 175.583 176.600 -0.745 0.000 0.996 90 K CA 0.954 56.805 56.287 -0.727 0.000 0.737 90 K CB -2.321 29.700 32.500 -0.799 0.000 1.308 90 K HN 0.386 nan 8.250 nan 0.000 0.470 91 T N -2.143 112.288 114.554 -0.205 0.000 2.901 91 T HA 0.804 5.154 4.350 0.000 0.000 0.293 91 T C 0.025 174.851 174.700 0.210 0.000 1.084 91 T CA -1.156 60.955 62.100 0.019 0.000 1.008 91 T CB 2.190 71.056 68.868 -0.004 0.000 1.170 91 T HN 0.320 nan 8.240 nan 0.000 0.509 92 I N -1.250 119.429 120.570 0.182 0.000 2.740 92 I HA 0.732 4.902 4.170 0.000 0.000 0.303 92 I C -0.755 175.349 176.117 -0.021 0.000 1.044 92 I CA -1.022 60.328 61.300 0.083 0.000 1.064 92 I CB 2.446 40.477 38.000 0.051 0.000 1.249 92 I HN 0.551 nan 8.210 nan 0.000 0.433 93 T N 5.836 120.355 114.554 -0.058 0.000 2.767 93 T HA 0.612 4.962 4.350 0.000 0.000 0.284 93 T C -0.140 174.438 174.700 -0.204 0.000 0.973 93 T CA -0.158 61.866 62.100 -0.126 0.000 0.996 93 T CB 0.867 69.693 68.868 -0.070 0.000 0.927 93 T HN 0.367 nan 8.240 nan 0.000 0.456 94 I N 2.963 123.286 120.570 -0.411 0.000 2.404 94 I HA 0.433 4.603 4.170 0.000 0.000 0.293 94 I C 0.198 176.110 176.117 -0.343 0.000 0.992 94 I CA -0.833 60.201 61.300 -0.442 0.000 1.149 94 I CB 1.713 39.278 38.000 -0.724 0.000 1.315 94 I HN 0.315 nan 8.210 nan 0.000 0.446 95 K N 5.884 126.196 120.400 -0.146 0.000 2.235 95 K HA 0.257 4.577 4.320 0.000 0.000 0.266 95 K C -0.469 176.137 176.600 0.010 0.000 0.980 95 K CA -0.665 55.595 56.287 -0.044 0.000 0.849 95 K CB 1.105 33.588 32.500 -0.028 0.000 1.098 95 K HN 0.556 nan 8.250 nan 0.000 0.445 96 N N 3.473 122.214 118.700 0.069 0.000 2.468 96 N HA -0.029 4.711 4.740 0.000 0.000 0.265 96 N C 0.820 176.350 175.510 0.033 0.000 1.199 96 N CA 0.116 53.209 53.050 0.071 0.000 0.928 96 N CB 1.247 39.788 38.487 0.090 0.000 1.059 96 N HN 0.368 nan 8.380 nan 0.000 0.467 97 V N 3.330 123.256 119.914 0.019 0.000 2.548 97 V HA -0.155 3.965 4.120 0.000 0.000 0.249 97 V C 1.988 178.085 176.094 0.004 0.000 1.055 97 V CA 1.659 63.962 62.300 0.006 0.000 1.065 97 V CB -0.444 31.376 31.823 -0.005 0.000 0.681 97 V HN 0.719 nan 8.190 nan 0.000 0.462 98 T N -0.208 114.349 114.554 0.006 0.000 2.851 98 T HA -0.120 4.230 4.350 0.000 0.000 0.262 98 T C 1.844 176.549 174.700 0.008 0.000 1.043 98 T CA 1.886 63.987 62.100 0.003 0.000 1.140 98 T CB -0.253 68.614 68.868 -0.001 0.000 0.872 98 T HN 0.702 nan 8.240 nan 0.000 0.446 99 T N -1.451 113.113 114.554 0.016 0.000 2.990 99 T HA 0.192 4.543 4.350 0.000 0.000 0.250 99 T C 0.997 175.709 174.700 0.020 0.000 1.041 99 T CA 0.030 62.141 62.100 0.017 0.000 1.010 99 T CB 0.013 68.894 68.868 0.021 0.000 1.003 99 T HN 0.251 nan 8.240 nan 0.000 0.499 100 N N 1.767 120.481 118.700 0.023 0.000 2.936 100 N HA -0.146 4.594 4.740 0.000 0.000 0.236 100 N C -0.071 175.457 175.510 0.030 0.000 0.930 100 N CA 1.372 54.434 53.050 0.021 0.000 0.966 100 N CB -1.198 37.297 38.487 0.014 0.000 1.090 100 N HN 0.958 nan 8.380 nan 0.000 0.592 101 E N 1.291 121.518 120.200 0.044 0.000 2.373 101 E HA 0.307 4.657 4.350 0.000 0.000 0.267 101 E C 0.406 177.062 176.600 0.092 0.000 1.032 101 E CA 0.034 56.472 56.400 0.062 0.000 0.889 101 E CB 0.771 30.510 29.700 0.066 0.000 0.984 101 E HN 0.265 nan 8.360 nan 0.000 0.425 102 T N 0.613 115.221 114.554 0.090 0.000 2.932 102 T HA 0.596 4.946 4.350 0.000 0.000 0.289 102 T C -0.778 174.030 174.700 0.180 0.000 1.039 102 T CA -0.767 61.379 62.100 0.078 0.000 1.024 102 T CB 0.914 69.788 68.868 0.009 0.000 1.090 102 T HN 0.668 nan 8.240 nan 0.000 0.496 103 Y N -0.950 119.356 120.300 0.011 0.000 2.624 103 Y HA 0.682 5.233 4.550 0.000 0.000 0.334 103 Y C -1.372 174.539 175.900 0.018 0.000 1.155 103 Y CA -1.418 56.689 58.100 0.012 0.000 1.046 103 Y CB 0.818 39.284 38.460 0.011 0.000 1.316 103 Y HN 0.600 nan 8.280 nan 0.000 0.457 104 N N 1.647 120.430 118.700 0.139 0.000 2.487 104 N HA 0.405 5.145 4.740 0.000 0.000 0.292 104 N C -1.397 174.202 175.510 0.148 0.000 1.108 104 N CA -0.614 52.468 53.050 0.053 0.000 0.956 104 N CB 1.930 40.446 38.487 0.049 0.000 1.176 104 N HN 0.766 nan 8.380 nan 0.000 0.484 105 E N 0.331 120.581 120.200 0.084 0.000 2.260 105 E HA 0.596 4.946 4.350 0.000 0.000 0.266 105 E C -1.325 175.346 176.600 0.119 0.000 0.887 105 E CA -0.709 55.773 56.400 0.137 0.000 0.777 105 E CB 1.413 31.203 29.700 0.149 0.000 1.205 105 E HN 0.634 nan 8.360 nan 0.000 0.414 106 A N 3.493 126.363 122.820 0.084 0.000 2.304 106 A HA 0.629 4.949 4.320 0.000 0.000 0.271 106 A C -1.061 176.585 177.584 0.102 0.000 1.091 106 A CA -0.177 51.870 52.037 0.017 0.000 0.812 106 A CB 0.135 19.111 19.000 -0.039 0.000 1.056 106 A HN 0.690 nan 8.150 nan 0.000 0.489 107 Y N -1.803 118.502 120.300 0.009 0.000 2.534 107 Y HA 0.613 5.163 4.550 0.000 0.000 0.345 107 Y C -0.412 175.487 175.900 -0.002 0.000 1.031 107 Y CA -1.124 56.985 58.100 0.016 0.000 1.022 107 Y CB 1.203 39.680 38.460 0.029 0.000 1.292 107 Y HN 0.475 nan 8.280 nan 0.000 0.459 108 D N 1.478 121.989 120.400 0.184 0.000 2.201 108 D HA 0.124 4.764 4.640 0.000 0.000 0.209 108 D C -0.265 176.219 176.300 0.306 0.000 0.961 108 D CA 1.152 55.219 54.000 0.111 0.000 0.861 108 D CB 0.746 41.595 40.800 0.082 0.000 0.997 108 D HN 0.305 nan 8.370 nan 0.000 0.486 109 V N 1.230 121.369 119.914 0.374 0.000 2.709 109 V HA 0.373 4.493 4.120 0.000 0.000 0.308 109 V C -1.049 175.138 176.094 0.155 0.000 1.062 109 V CA -0.929 61.582 62.300 0.351 0.000 0.901 109 V CB 2.827 34.804 31.823 0.257 0.000 1.003 109 V HN -0.079 nan 8.190 nan 0.000 0.425 110 L N 5.850 127.053 121.223 -0.033 0.000 2.362 110 L HA 0.711 5.051 4.340 0.000 0.000 0.275 110 L C -0.855 175.979 176.870 -0.061 0.000 0.998 110 L CA -0.024 54.630 54.840 -0.310 0.000 0.820 110 L CB 1.557 43.103 42.059 -0.855 0.000 1.270 110 L HN 0.562 nan 8.230 nan 0.000 0.415 111 I N 6.130 126.660 120.570 -0.066 0.000 2.418 111 I HA 0.362 4.532 4.170 0.000 0.000 0.287 111 I C -0.920 175.162 176.117 -0.058 0.000 1.008 111 I CA -0.550 60.740 61.300 -0.016 0.000 1.104 111 I CB 1.580 39.554 38.000 -0.043 0.000 1.264 111 I HN 0.411 nan 8.210 nan 0.000 0.438 112 L N 5.321 126.519 121.223 -0.042 0.000 2.272 112 L HA 0.417 4.758 4.340 0.000 0.000 0.289 112 L C 0.408 177.243 176.870 -0.059 0.000 1.032 112 L CA -0.137 54.671 54.840 -0.053 0.000 0.810 112 L CB 1.520 43.554 42.059 -0.043 0.000 1.205 112 L HN 0.551 nan 8.230 nan 0.000 0.422 113 S N 3.859 119.518 115.700 -0.068 0.000 2.300 113 S HA 0.356 4.826 4.470 0.000 0.000 0.172 113 S C -1.646 172.919 174.600 -0.058 0.000 1.484 113 S CA -0.885 57.268 58.200 -0.079 0.000 1.265 113 S CB 0.439 63.574 63.200 -0.109 0.000 1.313 113 S HN 0.479 nan 8.310 nan 0.000 0.387 114 P HA 0.274 nan 4.420 nan 0.000 0.245 114 P C 1.050 178.341 177.300 -0.015 0.000 1.206 114 P CA 0.681 63.767 63.100 -0.024 0.000 0.781 114 P CB -0.189 31.500 31.700 -0.018 0.000 0.994 115 G N 0.518 109.304 108.800 -0.023 0.000 2.593 115 G HA2 0.057 4.017 3.960 0.000 0.000 0.237 115 G HA3 0.057 4.017 3.960 0.000 0.000 0.237 115 G C -0.518 174.382 174.900 0.000 0.000 1.312 115 G CA -0.290 44.801 45.100 -0.015 0.000 0.896 115 G HN 0.569 nan 8.290 nan 0.000 0.574 116 A N -0.429 122.397 122.820 0.011 0.000 2.423 116 A HA 0.912 5.233 4.320 0.000 0.000 0.304 116 A C -0.069 177.532 177.584 0.029 0.000 1.104 116 A CA 0.430 52.479 52.037 0.019 0.000 0.757 116 A CB 1.592 20.604 19.000 0.021 0.000 1.313 116 A HN 1.546 nan 8.150 nan 0.000 0.423 117 K N 0.537 120.955 120.400 0.030 0.000 2.267 117 K HA 0.731 5.051 4.320 0.000 0.000 0.246 117 K C -3.126 173.495 176.600 0.036 0.000 0.954 117 K CA -2.047 54.261 56.287 0.035 0.000 0.824 117 K CB 1.493 34.011 32.500 0.030 0.000 1.167 117 K HN 0.246 nan 8.250 nan 0.000 0.431 118 P HA 0.054 nan 4.420 nan 0.000 0.268 118 P C -0.652 176.666 177.300 0.030 0.000 1.204 118 P CA 0.002 63.125 63.100 0.038 0.000 0.768 118 P CB 0.364 32.089 31.700 0.042 0.000 0.842 119 I N 2.634 123.222 120.570 0.030 0.000 2.441 119 I HA 0.120 4.290 4.170 0.000 0.000 0.287 119 I C 0.019 176.147 176.117 0.019 0.000 1.049 119 I CA -0.304 61.010 61.300 0.024 0.000 1.381 119 I CB 0.683 38.699 38.000 0.027 0.000 1.409 119 I HN -0.005 nan 8.210 nan 0.000 0.523 120 V N 7.760 127.682 119.914 0.013 0.000 2.384 120 V HA 0.380 4.500 4.120 0.000 0.000 0.287 120 V C -1.777 174.320 176.094 0.005 0.000 1.020 120 V CA -1.340 60.963 62.300 0.006 0.000 0.850 120 V CB 1.180 33.003 31.823 -0.000 0.000 0.987 120 V HN 0.668 nan 8.190 nan 0.000 0.436 121 P HA 0.355 nan 4.420 nan 0.000 0.278 121 P C -0.403 176.897 177.300 -0.001 0.000 1.258 121 P CA -0.569 62.533 63.100 0.004 0.000 0.811 121 P CB 1.007 32.711 31.700 0.006 0.000 1.063 122 S N 0.909 116.609 115.700 0.000 0.000 3.483 122 S HA 0.308 4.778 4.470 0.000 0.000 0.274 122 S C 0.457 175.055 174.600 -0.004 0.000 1.289 122 S CA -0.330 57.868 58.200 -0.002 0.000 0.938 122 S CB -1.146 62.053 63.200 -0.000 0.000 1.453 122 S HN 0.266 nan 8.310 nan 0.000 0.494 123 I N 3.630 124.195 120.570 -0.008 0.000 2.339 123 I HA 0.299 4.469 4.170 0.000 0.000 0.290 123 I C -2.354 173.756 176.117 -0.012 0.000 0.994 123 I CA -2.744 58.550 61.300 -0.009 0.000 1.191 123 I CB 1.463 39.456 38.000 -0.011 0.000 1.343 123 I HN 0.162 nan 8.210 nan 0.000 0.458 124 P HA 0.017 nan 4.420 nan 0.000 0.256 124 P C 0.756 178.047 177.300 -0.015 0.000 1.173 124 P CA 0.820 63.914 63.100 -0.011 0.000 0.768 124 P CB 0.317 32.012 31.700 -0.008 0.000 0.758 125 G N 3.391 112.180 108.800 -0.018 0.000 2.159 125 G HA2 -0.289 3.671 3.960 0.000 0.000 0.227 125 G HA3 -0.289 3.671 3.960 0.000 0.000 0.227 125 G C 0.756 175.637 174.900 -0.032 0.000 0.986 125 G CA 0.003 45.089 45.100 -0.022 0.000 0.651 125 G HN 0.557 nan 8.290 nan 0.000 0.523 126 I N 0.156 120.707 120.570 -0.032 0.000 3.001 126 I HA 0.102 4.272 4.170 0.000 0.000 0.268 126 I C 2.031 178.117 176.117 -0.052 0.000 1.267 126 I CA 1.572 62.846 61.300 -0.044 0.000 1.472 126 I CB 0.131 38.109 38.000 -0.036 0.000 1.089 126 I HN 0.381 nan 8.210 nan 0.000 0.468 127 E N -0.135 120.041 120.200 -0.041 0.000 2.431 127 E HA -0.039 4.311 4.350 0.000 0.000 0.200 127 E C 1.501 178.076 176.600 -0.041 0.000 0.995 127 E CA 0.191 56.567 56.400 -0.040 0.000 0.915 127 E CB 0.249 29.932 29.700 -0.028 0.000 0.930 127 E HN 0.457 nan 8.360 nan 0.000 0.496 128 E N 0.845 121.022 120.200 -0.038 0.000 2.435 128 E HA 0.093 4.443 4.350 0.000 0.000 0.195 128 E C 0.182 176.753 176.600 -0.048 0.000 1.029 128 E CA -0.055 56.324 56.400 -0.035 0.000 0.865 128 E CB 0.357 30.042 29.700 -0.025 0.000 0.833 128 E HN 0.069 nan 8.360 nan 0.000 0.510 129 A N 1.724 124.502 122.820 -0.071 0.000 2.438 129 A HA 0.045 4.365 4.320 0.000 0.000 0.280 129 A C 0.729 178.226 177.584 -0.146 0.000 1.160 129 A CA -0.080 51.895 52.037 -0.103 0.000 0.821 129 A CB 0.179 19.106 19.000 -0.121 0.000 1.101 129 A HN 0.075 nan 8.150 nan 0.000 0.515 130 K N 2.665 122.993 120.400 -0.121 0.000 2.186 130 K HA 0.075 4.395 4.320 0.000 0.000 0.202 130 K C 1.067 177.494 176.600 -0.287 0.000 1.052 130 K CA 1.340 57.553 56.287 -0.122 0.000 0.965 130 K CB 0.196 32.694 32.500 -0.005 0.000 0.746 130 K HN 0.641 nan 8.250 nan 0.000 0.457 131 A N 1.791 124.401 122.820 -0.350 0.000 3.003 131 A HA 0.202 4.522 4.320 0.000 0.000 0.301 131 A C -0.425 176.708 177.584 -0.751 0.000 1.280 131 A CA -0.383 51.265 52.037 -0.648 0.000 0.973 131 A CB 0.113 18.863 19.000 -0.418 0.000 1.110 131 A HN 0.106 nan 8.150 nan 0.000 0.590 132 L N 0.761 121.462 121.223 -0.870 0.000 2.280 132 L HA 0.718 5.058 4.340 0.000 0.000 0.287 132 L C -1.818 174.557 176.870 -0.826 0.000 1.023 132 L CA -0.288 54.187 54.840 -0.608 0.000 0.819 132 L CB 0.453 42.320 42.059 -0.320 0.000 1.212 132 L HN 0.304 nan 8.230 nan 0.000 0.420 133 F N 2.203 122.094 119.950 -0.097 0.000 2.551 133 F HA 0.586 5.113 4.527 0.000 0.000 0.316 133 F C 0.628 176.405 175.800 -0.039 0.000 1.089 133 F CA -0.641 57.318 58.000 -0.068 0.000 0.915 133 F CB 2.339 41.291 39.000 -0.080 0.000 1.186 133 F HN 0.487 nan 8.300 nan 0.000 0.456 134 T N 0.432 115.078 114.554 0.153 0.000 2.918 134 T HA 0.729 5.079 4.350 0.000 0.000 0.286 134 T C -1.331 173.437 174.700 0.112 0.000 1.026 134 T CA -0.806 61.356 62.100 0.102 0.000 1.031 134 T CB 1.962 70.868 68.868 0.063 0.000 1.046 134 T HN 0.483 nan 8.240 nan 0.000 0.479 135 L N 1.917 123.190 121.223 0.085 0.000 2.316 135 L HA 0.628 4.968 4.340 0.000 0.000 0.280 135 L C 0.702 177.623 176.870 0.086 0.000 1.006 135 L CA -0.311 54.575 54.840 0.078 0.000 0.836 135 L CB 1.206 43.297 42.059 0.054 0.000 1.221 135 L HN 0.915 nan 8.230 nan 0.000 0.418 136 R N 2.511 123.071 120.500 0.100 0.000 2.622 136 R HA 0.260 4.601 4.340 0.000 0.000 0.180 136 R C -0.132 176.284 176.300 0.194 0.000 0.813 136 R CA 0.203 56.380 56.100 0.129 0.000 1.049 136 R CB 0.501 30.867 30.300 0.110 0.000 1.438 136 R HN 0.785 nan 8.270 nan 0.000 0.636 137 N N -1.009 117.770 118.700 0.132 0.000 2.966 137 N HA 0.088 4.829 4.740 0.000 0.000 0.314 137 N C 0.932 176.381 175.510 -0.102 0.000 1.397 137 N CA -0.434 52.647 53.050 0.051 0.000 0.776 137 N CB 0.582 39.087 38.487 0.029 0.000 1.576 137 N HN -0.184 nan 8.380 nan 0.000 0.592 138 V N 0.154 119.855 119.914 -0.354 0.000 2.261 138 V HA -0.089 4.032 4.120 0.000 0.000 0.246 138 V C -0.870 175.186 176.094 -0.064 0.000 1.047 138 V CA 2.037 64.187 62.300 -0.250 0.000 1.015 138 V CB -1.799 29.822 31.823 -0.337 0.000 0.642 138 V HN 0.586 nan 8.190 nan 0.000 0.446 139 P HA -0.142 nan 4.420 nan 0.000 0.216 139 P C 1.071 178.396 177.300 0.041 0.000 1.153 139 P CA 1.659 64.774 63.100 0.024 0.000 0.858 139 P CB -0.123 31.587 31.700 0.018 0.000 0.789 140 D N -1.456 118.970 120.400 0.043 0.000 2.149 140 D HA -0.125 4.515 4.640 0.000 0.000 0.198 140 D C 1.816 178.142 176.300 0.044 0.000 0.990 140 D CA 1.486 55.530 54.000 0.073 0.000 0.839 140 D CB -1.060 39.788 40.800 0.080 0.000 0.948 140 D HN 0.197 nan 8.370 nan 0.000 0.460 141 T N 0.615 115.189 114.554 0.034 0.000 2.770 141 T HA -0.105 4.245 4.350 0.000 0.000 0.263 141 T C 1.316 176.049 174.700 0.054 0.000 1.039 141 T CA 1.086 63.214 62.100 0.047 0.000 1.142 141 T CB -0.253 68.673 68.868 0.096 0.000 0.868 141 T HN 0.069 nan 8.240 nan 0.000 0.435 142 D N 1.051 121.493 120.400 0.071 0.000 2.149 142 D HA -0.049 4.591 4.640 0.000 0.000 0.198 142 D C 2.358 178.677 176.300 0.032 0.000 0.990 142 D CA 0.857 54.903 54.000 0.077 0.000 0.839 142 D CB -0.214 40.630 40.800 0.073 0.000 0.948 142 D HN 0.306 nan 8.370 nan 0.000 0.460 143 R N 0.116 120.634 120.500 0.030 0.000 2.080 143 R HA -0.088 4.252 4.340 0.000 0.000 0.236 143 R C 2.588 178.803 176.300 -0.141 0.000 1.137 143 R CA 0.928 57.058 56.100 0.049 0.000 0.943 143 R CB -0.363 30.041 30.300 0.172 0.000 0.846 143 R HN 0.231 nan 8.270 nan 0.000 0.431 144 I N 0.657 120.984 120.570 -0.404 0.000 2.127 144 I HA -0.305 3.865 4.170 0.000 0.000 0.241 144 I C 2.485 178.417 176.117 -0.308 0.000 1.075 144 I CA 1.311 62.172 61.300 -0.731 0.000 1.334 144 I CB -0.290 37.353 38.000 -0.594 0.000 1.040 144 I HN 0.067 nan 8.210 nan 0.000 0.405 145 K N 1.376 121.669 120.400 -0.178 0.000 2.009 145 K HA -0.185 4.135 4.320 0.000 0.000 0.210 145 K C 2.147 178.701 176.600 -0.077 0.000 1.049 145 K CA 1.810 58.016 56.287 -0.135 0.000 0.929 145 K CB -0.396 32.029 32.500 -0.124 0.000 0.714 145 K HN 0.310 nan 8.250 nan 0.000 0.440 146 A N -0.417 122.385 122.820 -0.030 0.000 1.940 146 A HA -0.200 4.120 4.320 0.000 0.000 0.219 146 A C 2.171 179.761 177.584 0.008 0.000 1.176 146 A CA 1.700 53.737 52.037 0.001 0.000 0.631 146 A CB -0.977 18.046 19.000 0.038 0.000 0.814 146 A HN 0.570 nan 8.150 nan 0.000 0.446 147 Y N 0.405 120.657 120.300 -0.080 0.000 2.145 147 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 147 Y C 2.036 177.912 175.900 -0.040 0.000 1.145 147 Y CA 1.957 60.040 58.100 -0.028 0.000 1.148 147 Y CB -0.227 38.218 38.460 -0.027 0.000 0.981 147 Y HN 0.272 nan 8.280 nan 0.000 0.507 148 I N -0.035 120.552 120.570 0.028 0.000 2.226 148 I HA -0.304 3.866 4.170 0.000 0.000 0.245 148 I C 1.849 177.908 176.117 -0.097 0.000 1.100 148 I CA 1.570 62.854 61.300 -0.026 0.000 1.374 148 I CB -0.468 37.518 38.000 -0.025 0.000 1.057 148 I HN 0.210 nan 8.210 nan 0.000 0.413 149 D N 0.859 121.204 120.400 -0.092 0.000 2.092 149 D HA -0.199 4.441 4.640 0.000 0.000 0.193 149 D C 2.166 178.404 176.300 -0.103 0.000 0.994 149 D CA 1.438 55.388 54.000 -0.083 0.000 0.828 149 D CB -0.102 40.661 40.800 -0.062 0.000 0.963 149 D HN 0.341 nan 8.370 nan 0.000 0.450 150 E N -0.417 119.699 120.200 -0.141 0.000 2.076 150 E HA -0.011 4.339 4.350 0.000 0.000 0.190 150 E C 1.605 178.087 176.600 -0.196 0.000 0.979 150 E CA 0.726 57.037 56.400 -0.148 0.000 0.807 150 E CB 0.290 29.909 29.700 -0.134 0.000 0.761 150 E HN 0.093 nan 8.360 nan 0.000 0.454 151 K N 0.316 120.514 120.400 -0.336 0.000 2.354 151 K HA 0.130 4.450 4.320 0.000 0.000 0.194 151 K C -0.221 176.264 176.600 -0.191 0.000 1.038 151 K CA 0.036 56.120 56.287 -0.338 0.000 1.052 151 K CB 0.559 32.641 32.500 -0.697 0.000 0.861 151 K HN -0.052 nan 8.250 nan 0.000 0.535 152 K N 2.588 122.897 120.400 -0.152 0.000 4.075 152 K HA -0.127 4.193 4.320 0.000 0.000 0.278 152 K C -2.427 174.163 176.600 -0.016 0.000 0.862 152 K CA -0.002 56.246 56.287 -0.066 0.000 0.762 152 K CB -1.228 31.242 32.500 -0.049 0.000 1.660 152 K HN 0.254 nan 8.250 nan 0.000 0.437 153 P HA -0.049 nan 4.420 nan 0.000 0.267 153 P C 0.155 177.504 177.300 0.081 0.000 1.205 153 P CA 0.094 63.257 63.100 0.105 0.000 0.765 153 P CB 1.051 32.878 31.700 0.211 0.000 0.828 154 R N 2.231 122.787 120.500 0.094 0.000 2.161 154 R HA -0.015 4.325 4.340 0.000 0.000 0.213 154 R C 0.468 176.847 176.300 0.131 0.000 1.055 154 R CA 0.634 56.788 56.100 0.090 0.000 0.996 154 R CB 0.195 30.545 30.300 0.083 0.000 0.901 154 R HN 0.616 nan 8.270 nan 0.000 0.456 155 H N -0.564 118.533 119.070 0.044 0.000 2.856 155 H HA 0.496 5.052 4.556 0.000 0.000 0.355 155 H C -1.972 173.385 175.328 0.049 0.000 1.079 155 H CA -0.388 55.682 56.048 0.037 0.000 1.240 155 H CB 2.058 31.835 29.762 0.026 0.000 1.701 155 H HN 0.215 nan 8.280 nan 0.000 0.527 156 A N 3.457 126.104 122.820 -0.288 0.000 2.374 156 A HA 0.593 4.913 4.320 0.000 0.000 0.317 156 A C -0.620 176.855 177.584 -0.181 0.000 1.094 156 A CA -0.660 51.316 52.037 -0.102 0.000 0.765 156 A CB 1.386 20.347 19.000 -0.065 0.000 1.268 156 A HN 0.615 nan 8.150 nan 0.000 0.438 157 T N 1.555 116.121 114.554 0.020 0.000 2.779 157 T HA 0.520 4.870 4.350 0.000 0.000 0.280 157 T C -0.548 174.156 174.700 0.006 0.000 0.987 157 T CA -0.261 61.863 62.100 0.040 0.000 0.966 157 T CB 1.122 70.051 68.868 0.102 0.000 0.933 157 T HN 0.455 nan 8.240 nan 0.000 0.442 158 V N 5.066 124.970 119.914 -0.016 0.000 2.370 158 V HA 0.452 4.572 4.120 0.000 0.000 0.283 158 V C -0.041 176.046 176.094 -0.010 0.000 1.023 158 V CA -0.807 61.485 62.300 -0.014 0.000 0.857 158 V CB 1.142 32.948 31.823 -0.029 0.000 0.985 158 V HN 0.799 nan 8.190 nan 0.000 0.443 159 I N 4.676 125.246 120.570 0.001 0.000 2.297 159 I HA 0.706 4.876 4.170 0.000 0.000 0.291 159 I C 0.724 176.849 176.117 0.013 0.000 1.033 159 I CA 0.098 61.400 61.300 0.003 0.000 1.253 159 I CB 1.108 39.112 38.000 0.006 0.000 1.396 159 I HN 0.882 nan 8.210 nan 0.000 0.476 160 G N 3.659 112.469 108.800 0.016 0.000 3.367 160 G HA2 0.035 3.996 3.960 0.000 0.000 0.686 160 G HA3 0.035 3.996 3.960 0.000 0.000 0.686 160 G C -0.036 174.885 174.900 0.035 0.000 1.146 160 G CA -0.527 44.594 45.100 0.035 0.000 0.913 160 G HN 0.963 nan 8.290 nan 0.000 0.554 161 G N 0.783 109.617 108.800 0.057 0.000 4.125 161 G HA2 0.675 4.635 3.960 0.000 0.000 0.301 161 G HA3 0.675 4.635 3.960 0.000 0.000 0.301 161 G C 0.858 175.792 174.900 0.057 0.000 1.273 161 G CA 0.911 46.046 45.100 0.059 0.000 1.095 161 G HN 1.253 nan 8.290 nan 0.000 0.582 162 G N -0.390 108.448 108.800 0.064 0.000 2.543 162 G HA2 0.432 4.392 3.960 0.000 0.000 0.267 162 G HA3 0.432 4.392 3.960 0.000 0.000 0.267 162 G C 0.638 175.569 174.900 0.051 0.000 1.406 162 G CA -0.769 44.390 45.100 0.099 0.000 1.048 162 G HN 0.083 nan 8.290 nan 0.000 0.548 163 F N -0.518 119.453 119.950 0.036 0.000 2.102 163 F HA -0.048 4.479 4.527 0.000 0.000 0.298 163 F C 2.700 178.502 175.800 0.004 0.000 1.105 163 F CA 1.191 59.205 58.000 0.024 0.000 1.239 163 F CB -0.162 38.855 39.000 0.029 0.000 0.991 163 F HN 0.144 nan 8.300 nan 0.000 0.474 164 I N -0.345 120.329 120.570 0.172 0.000 2.127 164 I HA -0.270 3.900 4.170 0.000 0.000 0.241 164 I C 2.804 178.931 176.117 0.016 0.000 1.075 164 I CA 1.582 62.929 61.300 0.078 0.000 1.334 164 I CB -1.287 36.755 38.000 0.071 0.000 1.040 164 I HN 0.220 nan 8.210 nan 0.000 0.405 165 G N 0.573 109.385 108.800 0.020 0.000 2.476 165 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 165 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 165 G C 1.701 176.572 174.900 -0.047 0.000 1.164 165 G CA 1.124 46.219 45.100 -0.009 0.000 0.768 165 G HN 0.259 nan 8.290 nan 0.000 0.560 166 V N 0.778 120.652 119.914 -0.066 0.000 2.307 166 V HA -0.059 4.061 4.120 0.000 0.000 0.245 166 V C 1.686 177.682 176.094 -0.162 0.000 1.045 166 V CA 1.245 63.480 62.300 -0.108 0.000 1.024 166 V CB -0.517 31.217 31.823 -0.149 0.000 0.651 166 V HN 0.456 nan 8.190 nan 0.000 0.449 170 E N 1.212 121.191 120.200 -0.369 0.000 2.047 170 E HA -0.214 4.136 4.350 0.000 0.000 0.191 170 E C 1.689 178.096 176.600 -0.321 0.000 0.987 170 E CA 1.807 57.804 56.400 -0.671 0.000 0.799 170 E CB -0.002 29.204 29.700 -0.823 0.000 0.752 170 E HN 0.644 nan 8.360 nan 0.000 0.449 171 N N 0.456 119.010 118.700 -0.244 0.000 2.270 171 N HA -0.094 4.646 4.740 0.000 0.000 0.181 171 N C 2.073 177.525 175.510 -0.096 0.000 1.016 171 N CA 0.744 53.700 53.050 -0.157 0.000 0.870 171 N CB -0.023 38.342 38.487 -0.204 0.000 0.979 171 N HN 0.261 nan 8.380 nan 0.000 0.431 172 L N 0.660 121.828 121.223 -0.092 0.000 2.072 172 L HA -0.027 4.313 4.340 0.000 0.000 0.205 172 L C 2.572 179.432 176.870 -0.016 0.000 1.079 172 L CA 0.673 55.479 54.840 -0.057 0.000 0.752 172 L CB -0.289 41.732 42.059 -0.063 0.000 0.906 172 L HN 0.021 nan 8.230 nan 0.000 0.436 173 R N 0.408 120.919 120.500 0.018 0.000 2.096 173 R HA -0.168 4.172 4.340 0.000 0.000 0.240 173 R C 2.157 178.521 176.300 0.107 0.000 1.139 173 R CA 1.396 57.559 56.100 0.105 0.000 0.952 173 R CB -0.455 30.021 30.300 0.294 0.000 0.854 173 R HN 0.367 nan 8.270 nan 0.000 0.436 174 E N 0.286 120.543 120.200 0.096 0.000 2.153 174 E HA -0.143 4.207 4.350 0.000 0.000 0.194 174 E C 1.883 178.509 176.600 0.044 0.000 0.988 174 E CA 0.786 57.238 56.400 0.086 0.000 0.811 174 E CB -0.270 29.471 29.700 0.068 0.000 0.746 174 E HN 0.320 nan 8.360 nan 0.000 0.466 175 R N -0.262 120.247 120.500 0.014 0.000 2.357 175 R HA -0.031 4.310 4.340 0.000 0.000 0.202 175 R C 1.170 177.474 176.300 0.007 0.000 1.047 175 R CA 0.695 56.793 56.100 -0.003 0.000 1.034 175 R CB -0.097 30.187 30.300 -0.026 0.000 0.875 175 R HN 0.285 nan 8.270 nan 0.000 0.473 176 G N 1.019 109.832 108.800 0.022 0.000 2.157 176 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 176 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 176 G C 0.196 175.105 174.900 0.016 0.000 0.982 176 G CA -0.293 44.820 45.100 0.022 0.000 0.650 176 G HN 0.237 nan 8.290 nan 0.000 0.527 177 I N 1.534 122.108 120.570 0.007 0.000 2.474 177 I HA 0.258 4.429 4.170 0.000 0.000 0.287 177 I C 0.633 176.733 176.117 -0.028 0.000 1.048 177 I CA -0.725 60.572 61.300 -0.006 0.000 1.383 177 I CB 0.797 38.787 38.000 -0.017 0.000 1.412 177 I HN 0.013 nan 8.210 nan 0.000 0.531 178 E N 5.215 125.394 120.200 -0.036 0.000 2.392 178 E HA 0.270 4.621 4.350 0.000 0.000 0.264 178 E C -0.783 175.632 176.600 -0.307 0.000 1.024 178 E CA -0.048 56.308 56.400 -0.075 0.000 0.903 178 E CB 1.668 31.405 29.700 0.061 0.000 0.963 178 E HN 0.234 nan 8.360 nan 0.000 0.432 179 V N 2.344 122.106 119.914 -0.253 0.000 2.760 179 V HA 0.300 4.420 4.120 0.000 0.000 0.309 179 V C -0.227 175.758 176.094 -0.182 0.000 1.077 179 V CA -0.781 61.340 62.300 -0.298 0.000 0.910 179 V CB 2.360 34.112 31.823 -0.120 0.000 1.008 179 V HN 0.603 nan 8.190 nan 0.000 0.424 180 T N 5.452 119.905 114.554 -0.167 0.000 2.792 180 T HA 0.585 4.935 4.350 0.000 0.000 0.280 180 T C -0.793 173.877 174.700 -0.050 0.000 0.990 180 T CA -0.302 61.787 62.100 -0.018 0.000 0.960 180 T CB 1.419 70.370 68.868 0.137 0.000 0.939 180 T HN 0.402 nan 8.240 nan 0.000 0.439 181 L N 5.205 126.377 121.223 -0.086 0.000 2.272 181 L HA 0.630 4.970 4.340 0.000 0.000 0.289 181 L C -0.850 175.929 176.870 -0.151 0.000 1.032 181 L CA -0.446 54.333 54.840 -0.103 0.000 0.810 181 L CB 0.990 42.983 42.059 -0.110 0.000 1.205 181 L HN 0.432 nan 8.230 nan 0.000 0.422 182 V N 4.915 124.772 119.914 -0.096 0.000 2.370 182 V HA 0.620 4.740 4.120 0.000 0.000 0.283 182 V C -0.086 175.972 176.094 -0.060 0.000 1.023 182 V CA -0.504 61.741 62.300 -0.092 0.000 0.857 182 V CB 1.289 33.087 31.823 -0.040 0.000 0.985 182 V HN 0.844 nan 8.190 nan 0.000 0.443 186 N N 0.046 118.816 118.700 0.118 0.000 2.449 186 N HA 0.113 4.853 4.740 0.000 0.000 0.191 186 N C 0.128 175.467 175.510 -0.285 0.000 1.161 186 N CA 0.967 54.028 53.050 0.017 0.000 0.863 186 N CB -0.112 38.416 38.487 0.069 0.000 0.980 186 N HN 0.826 nan 8.380 nan 0.000 0.458 187 Q N -1.710 118.041 119.800 -0.082 0.000 2.482 187 Q HA 0.508 4.848 4.340 0.000 0.000 0.286 187 Q C -0.594 175.592 176.000 0.309 0.000 1.007 187 Q CA -1.257 54.537 55.803 -0.016 0.000 0.801 187 Q CB 1.655 30.451 28.738 0.096 0.000 1.455 187 Q HN -0.075 nan 8.270 nan 0.000 0.398 191 P HA 0.031 nan 4.420 nan 0.000 0.222 191 P C 0.970 178.355 177.300 0.142 0.000 1.147 191 P CA 0.853 64.055 63.100 0.170 0.000 0.790 191 P CB -0.029 31.807 31.700 0.227 0.000 0.780 192 I N -4.393 116.264 120.570 0.145 0.000 2.676 192 I HA 0.462 4.632 4.170 0.000 0.000 0.309 192 I C -0.168 176.004 176.117 0.092 0.000 0.990 192 I CA -1.001 60.359 61.300 0.101 0.000 1.168 192 I CB 1.232 39.276 38.000 0.073 0.000 1.343 192 I HN -0.380 nan 8.210 nan 0.000 0.482 193 D N 2.053 122.515 120.400 0.103 0.000 2.354 193 D HA 0.067 4.708 4.640 0.000 0.000 0.247 193 D C 0.388 176.779 176.300 0.152 0.000 1.138 193 D CA -0.050 54.044 54.000 0.156 0.000 0.958 193 D CB 1.071 41.994 40.800 0.205 0.000 1.144 193 D HN 0.728 nan 8.370 nan 0.000 0.458 194 Y N 1.056 121.407 120.300 0.084 0.000 2.114 194 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 194 Y C 1.472 177.303 175.900 -0.115 0.000 1.165 194 Y CA 1.520 59.627 58.100 0.011 0.000 1.148 194 Y CB 0.061 38.581 38.460 0.101 0.000 0.972 194 Y HN 0.398 nan 8.280 nan 0.000 0.504 198 A N -0.283 122.106 122.820 -0.718 0.000 1.933 198 A HA 0.012 4.332 4.320 0.000 0.000 0.218 198 A C 1.854 179.186 177.584 -0.421 0.000 1.175 198 A CA 1.985 53.646 52.037 -0.627 0.000 0.628 198 A CB -0.840 17.759 19.000 -0.667 0.000 0.814 198 A HN 0.703 nan 8.150 nan 0.000 0.444 199 Y N -0.313 119.815 120.300 -0.287 0.000 2.200 199 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 199 Y C 2.598 178.443 175.900 -0.091 0.000 1.137 199 Y CA 1.439 59.444 58.100 -0.158 0.000 1.163 199 Y CB -0.615 37.763 38.460 -0.137 0.000 0.988 199 Y HN 0.096 nan 8.280 nan 0.000 0.518 200 V N -0.196 119.722 119.914 0.006 0.000 2.295 200 V HA -0.338 3.782 4.120 0.000 0.000 0.246 200 V C 1.941 178.126 176.094 0.152 0.000 1.049 200 V CA 2.319 64.652 62.300 0.055 0.000 1.024 200 V CB -0.855 30.953 31.823 -0.026 0.000 0.648 200 V HN 0.544 nan 8.190 nan 0.000 0.447 201 H N -0.154 118.952 119.070 0.060 0.000 2.352 201 H HA -0.225 4.331 4.556 0.000 0.000 0.299 201 H C 2.439 177.809 175.328 0.070 0.000 1.097 201 H CA 1.609 57.711 56.048 0.089 0.000 1.311 201 H CB 0.129 29.926 29.762 0.058 0.000 1.377 201 H HN 0.546 nan 8.280 nan 0.000 0.504 202 E N 0.804 121.090 120.200 0.144 0.000 2.072 202 E HA -0.164 4.187 4.350 0.000 0.000 0.191 202 E C 0.959 177.638 176.600 0.132 0.000 0.985 202 E CA 0.483 56.934 56.400 0.085 0.000 0.801 202 E CB 0.071 29.769 29.700 -0.003 0.000 0.750 202 E HN 0.427 nan 8.360 nan 0.000 0.452 206 N N 1.174 119.804 118.700 -0.116 0.000 2.443 206 N HA -0.091 4.649 4.740 0.000 0.000 0.184 206 N C 0.638 175.913 175.510 -0.391 0.000 1.037 206 N CA 1.258 54.187 53.050 -0.202 0.000 0.896 206 N CB -0.074 38.311 38.487 -0.170 0.000 0.959 206 N HN 0.314 nan 8.380 nan 0.000 0.442 207 H N 0.298 119.081 119.070 -0.478 0.000 2.505 207 H HA 0.133 4.689 4.556 0.000 0.000 0.289 207 H C -0.445 174.668 175.328 -0.357 0.000 1.052 207 H CA -0.279 55.410 56.048 -0.597 0.000 1.156 207 H CB 0.246 29.172 29.762 -1.393 0.000 1.507 207 H HN -0.073 nan 8.280 nan 0.000 0.548 208 D N -0.233 120.076 120.400 -0.152 0.000 2.835 208 D HA -0.147 4.493 4.640 0.000 0.000 0.230 208 D C -0.686 175.591 176.300 -0.038 0.000 1.130 208 D CA 0.406 54.357 54.000 -0.080 0.000 0.738 208 D CB -1.592 39.168 40.800 -0.068 0.000 1.090 208 D HN 0.148 nan 8.370 nan 0.000 0.433 209 V N 0.557 120.452 119.914 -0.031 0.000 2.465 209 V HA 0.193 4.313 4.120 0.000 0.000 0.279 209 V C 0.865 176.945 176.094 -0.022 0.000 1.045 209 V CA -0.525 61.778 62.300 0.003 0.000 0.938 209 V CB 1.905 33.767 31.823 0.065 0.000 0.986 209 V HN 0.104 nan 8.190 nan 0.000 0.467 210 E N 4.846 125.030 120.200 -0.027 0.000 2.194 210 E HA 0.423 4.773 4.350 0.000 0.000 0.284 210 E C -1.294 175.237 176.600 -0.115 0.000 1.035 210 E CA -0.485 55.886 56.400 -0.047 0.000 0.836 210 E CB 0.797 30.495 29.700 -0.004 0.000 1.070 210 E HN 0.584 nan 8.360 nan 0.000 0.401 211 L N 4.739 125.845 121.223 -0.195 0.000 2.296 211 L HA 0.419 4.759 4.340 0.000 0.000 0.286 211 L C -0.823 175.721 176.870 -0.544 0.000 1.023 211 L CA -1.034 53.541 54.840 -0.441 0.000 0.812 211 L CB 1.764 43.492 42.059 -0.550 0.000 1.223 211 L HN 0.361 nan 8.230 nan 0.000 0.421 212 V N 3.775 123.339 119.914 -0.583 0.000 2.350 212 V HA 0.407 4.528 4.120 0.000 0.000 0.285 212 V C -0.354 175.460 176.094 -0.466 0.000 1.014 212 V CA -0.410 61.654 62.300 -0.393 0.000 0.831 212 V CB 1.082 32.796 31.823 -0.182 0.000 1.000 212 V HN 0.367 nan 8.190 nan 0.000 0.433 213 F N 1.251 121.176 119.950 -0.041 0.000 2.440 213 F HA 0.469 4.996 4.527 0.000 0.000 0.328 213 F C 1.192 176.992 175.800 -0.000 0.000 1.070 213 F CA -1.233 56.750 58.000 -0.028 0.000 1.011 213 F CB 0.762 39.738 39.000 -0.040 0.000 1.226 213 F HN 0.570 nan 8.300 nan 0.000 0.491 214 E N 1.108 121.455 120.200 0.245 0.000 2.228 214 E HA -0.261 4.089 4.350 0.000 0.000 0.213 214 E C -1.183 175.468 176.600 0.085 0.000 1.282 214 E CA 0.572 57.054 56.400 0.138 0.000 0.707 214 E CB -0.852 28.921 29.700 0.121 0.000 1.150 214 E HN 0.431 nan 8.360 nan 0.000 0.362 215 D N -1.614 118.825 120.400 0.065 0.000 2.602 215 D HA 0.668 5.308 4.640 0.000 0.000 0.236 215 D C -0.214 176.100 176.300 0.024 0.000 1.209 215 D CA 0.123 54.143 54.000 0.032 0.000 0.831 215 D CB 2.032 42.838 40.800 0.010 0.000 1.478 215 D HN 0.133 nan 8.370 nan 0.000 0.438 216 G N -0.430 108.379 108.800 0.016 0.000 2.695 216 G HA2 0.502 4.462 3.960 0.000 0.000 0.290 216 G HA3 0.502 4.462 3.960 0.000 0.000 0.290 216 G C -1.161 173.742 174.900 0.005 0.000 1.410 216 G CA -0.447 44.660 45.100 0.013 0.000 0.844 216 G HN 0.299 nan 8.290 nan 0.000 0.478 217 V N 1.186 121.102 119.914 0.003 0.000 2.488 217 V HA 0.178 4.298 4.120 0.000 0.000 0.277 217 V C 0.517 176.611 176.094 -0.000 0.000 1.046 217 V CA 0.073 62.373 62.300 -0.001 0.000 0.986 217 V CB 1.416 33.237 31.823 -0.003 0.000 0.989 217 V HN 0.772 nan 8.190 nan 0.000 0.475 218 D N 2.776 123.175 120.400 -0.002 0.000 2.216 218 D HA 0.323 4.963 4.640 0.000 0.000 0.208 218 D C 0.569 176.867 176.300 -0.004 0.000 0.960 218 D CA 1.301 55.300 54.000 -0.002 0.000 0.861 218 D CB 0.729 41.528 40.800 -0.001 0.000 0.985 218 D HN 0.731 nan 8.370 nan 0.000 0.493 219 A N -0.401 122.414 122.820 -0.007 0.000 2.604 219 A HA 0.612 4.932 4.320 0.000 0.000 0.295 219 A C -1.736 175.840 177.584 -0.012 0.000 1.067 219 A CA -0.602 51.429 52.037 -0.010 0.000 0.683 219 A CB 0.889 19.883 19.000 -0.009 0.000 1.281 219 A HN 0.032 nan 8.150 nan 0.000 0.407 220 L N 2.214 123.427 121.223 -0.016 0.000 2.301 220 L HA 0.406 4.746 4.340 0.000 0.000 0.278 220 L C 0.183 177.043 176.870 -0.018 0.000 1.022 220 L CA -0.180 54.649 54.840 -0.019 0.000 0.854 220 L CB 1.140 43.183 42.059 -0.027 0.000 1.226 220 L HN 0.816 nan 8.230 nan 0.000 0.429 221 E N 2.305 122.496 120.200 -0.015 0.000 2.330 221 E HA 0.190 4.540 4.350 0.000 0.000 0.256 221 E C -0.130 176.463 176.600 -0.011 0.000 1.146 221 E CA -0.845 55.547 56.400 -0.013 0.000 0.945 221 E CB 0.656 30.349 29.700 -0.011 0.000 1.182 221 E HN 0.334 nan 8.360 nan 0.000 0.480 222 E N 2.025 122.220 120.200 -0.008 0.000 2.113 222 E HA -0.289 4.061 4.350 0.000 0.000 0.203 222 E C -0.659 175.939 176.600 -0.003 0.000 1.346 222 E CA 0.753 57.151 56.400 -0.004 0.000 0.708 222 E CB -1.722 27.977 29.700 -0.003 0.000 1.085 222 E HN 0.605 nan 8.360 nan 0.000 0.338 223 N N -2.425 116.270 118.700 -0.008 0.000 2.882 223 N HA -0.223 4.517 4.740 0.000 0.000 0.249 223 N C 0.881 176.377 175.510 -0.023 0.000 1.079 223 N CA 1.790 54.832 53.050 -0.012 0.000 0.800 223 N CB -1.499 36.988 38.487 -0.000 0.000 1.124 223 N HN 0.734 nan 8.380 nan 0.000 0.557 224 G N -0.964 107.821 108.800 -0.025 0.000 2.217 224 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 224 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 224 G C 0.979 175.871 174.900 -0.014 0.000 0.990 224 G CA 0.998 46.079 45.100 -0.032 0.000 0.627 224 G HN 1.106 nan 8.290 nan 0.000 0.522 225 A N -0.566 122.254 122.820 -0.001 0.000 2.119 225 A HA 0.575 4.895 4.320 0.000 0.000 0.217 225 A C 1.078 178.660 177.584 -0.003 0.000 1.153 225 A CA 1.672 53.717 52.037 0.012 0.000 0.692 225 A CB 0.202 19.214 19.000 0.021 0.000 0.799 225 A HN 1.091 nan 8.150 nan 0.000 0.458 226 V N 0.767 120.675 119.914 -0.010 0.000 2.448 226 V HA 0.364 4.484 4.120 0.000 0.000 0.295 226 V C -0.748 175.337 176.094 -0.016 0.000 1.025 226 V CA -0.576 61.713 62.300 -0.017 0.000 0.859 226 V CB 1.711 33.524 31.823 -0.017 0.000 0.988 226 V HN 0.041 nan 8.190 nan 0.000 0.431 227 V N 6.065 125.968 119.914 -0.017 0.000 2.347 227 V HA 0.502 4.622 4.120 0.000 0.000 0.280 227 V C 0.206 176.291 176.094 -0.015 0.000 1.021 227 V CA -0.814 61.478 62.300 -0.013 0.000 0.847 227 V CB 1.515 33.336 31.823 -0.005 0.000 0.990 227 V HN 0.711 nan 8.190 nan 0.000 0.444 228 R N 5.057 125.549 120.500 -0.013 0.000 2.221 228 R HA 0.562 4.902 4.340 0.000 0.000 0.327 228 R C -0.785 175.510 176.300 -0.008 0.000 1.033 228 R CA -0.376 55.717 56.100 -0.011 0.000 0.887 228 R CB 1.396 31.690 30.300 -0.010 0.000 1.057 228 R HN 0.579 nan 8.270 nan 0.000 0.455 229 L N 2.793 124.011 121.223 -0.008 0.000 2.360 229 L HA 0.306 4.646 4.340 0.000 0.000 0.271 229 L C 1.685 178.554 176.870 -0.002 0.000 1.057 229 L CA -0.574 54.263 54.840 -0.005 0.000 0.803 229 L CB 1.083 43.138 42.059 -0.008 0.000 1.207 229 L HN 0.441 nan 8.230 nan 0.000 0.445 230 K N 0.414 120.815 120.400 0.003 0.000 2.211 230 K HA -0.150 4.170 4.320 0.000 0.000 0.204 230 K C 1.829 178.433 176.600 0.006 0.000 1.047 230 K CA 1.672 57.962 56.287 0.006 0.000 0.935 230 K CB -0.105 32.401 32.500 0.010 0.000 0.728 230 K HN 0.761 nan 8.250 nan 0.000 0.452 231 S N -0.791 114.913 115.700 0.006 0.000 2.561 231 S HA 0.071 4.542 4.470 0.000 0.000 0.225 231 S C 1.473 176.075 174.600 0.003 0.000 0.977 231 S CA 0.620 58.825 58.200 0.007 0.000 0.926 231 S CB 0.245 63.450 63.200 0.009 0.000 0.769 231 S HN 0.476 nan 8.310 nan 0.000 0.533 232 G N 0.421 109.221 108.800 -0.000 0.000 2.234 232 G HA2 -0.246 3.715 3.960 0.000 0.000 0.235 232 G HA3 -0.246 3.715 3.960 0.000 0.000 0.235 232 G C 0.236 175.132 174.900 -0.007 0.000 0.997 232 G CA 0.015 45.113 45.100 -0.003 0.000 0.623 232 G HN 0.636 nan 8.290 nan 0.000 0.514 233 S N -0.167 115.528 115.700 -0.008 0.000 2.568 233 S HA 0.473 4.944 4.470 0.000 0.000 0.282 233 S C 0.384 174.974 174.600 -0.017 0.000 1.338 233 S CA 0.298 58.490 58.200 -0.013 0.000 1.045 233 S CB 1.847 65.038 63.200 -0.015 0.000 0.873 233 S HN 0.887 nan 8.310 nan 0.000 0.516 234 V N 3.934 123.834 119.914 -0.023 0.000 2.540 234 V HA 0.485 4.605 4.120 0.000 0.000 0.302 234 V C -0.386 175.682 176.094 -0.044 0.000 1.035 234 V CA -0.556 61.727 62.300 -0.029 0.000 0.873 234 V CB 1.436 33.242 31.823 -0.027 0.000 0.992 234 V HN 0.715 nan 8.190 nan 0.000 0.428 235 I N 4.070 124.612 120.570 -0.048 0.000 2.382 235 I HA 0.413 4.583 4.170 0.000 0.000 0.286 235 I C -0.468 175.588 176.117 -0.101 0.000 1.002 235 I CA -0.622 60.630 61.300 -0.080 0.000 1.135 235 I CB 1.885 39.860 38.000 -0.042 0.000 1.288 235 I HN 0.586 nan 8.210 nan 0.000 0.448 236 Q N 4.203 123.908 119.800 -0.158 0.000 2.279 236 Q HA 0.568 4.909 4.340 0.000 0.000 0.256 236 Q C -0.211 175.656 176.000 -0.221 0.000 0.937 236 Q CA 0.028 55.746 55.803 -0.142 0.000 0.933 236 Q CB 1.613 30.281 28.738 -0.117 0.000 1.189 236 Q HN 0.571 nan 8.270 nan 0.000 0.417 237 T N 1.226 115.741 114.554 -0.066 0.000 2.843 237 T HA 0.392 4.742 4.350 0.000 0.000 0.302 237 T C -1.423 173.345 174.700 0.112 0.000 1.232 237 T CA -0.763 61.379 62.100 0.070 0.000 1.009 237 T CB 1.178 70.146 68.868 0.167 0.000 1.254 237 T HN 0.513 nan 8.240 nan 0.000 0.504 241 I N 3.849 124.452 120.570 0.055 0.000 2.321 241 I HA 0.319 4.489 4.170 0.000 0.000 0.291 241 I C -0.294 175.844 176.117 0.035 0.000 0.998 241 I CA -0.554 60.788 61.300 0.070 0.000 1.227 241 I CB 1.624 39.653 38.000 0.050 0.000 1.368 241 I HN 0.351 nan 8.210 nan 0.000 0.466 242 L N 7.010 128.254 121.223 0.035 0.000 2.261 242 L HA 0.585 4.926 4.340 0.000 0.000 0.289 242 L C 0.235 177.124 176.870 0.032 0.000 1.059 242 L CA 0.056 54.910 54.840 0.022 0.000 0.816 242 L CB 0.909 42.974 42.059 0.010 0.000 1.191 242 L HN 0.704 nan 8.230 nan 0.000 0.431 243 A N 6.508 129.346 122.820 0.030 0.000 3.159 243 A HA 0.437 4.757 4.320 0.000 0.000 0.330 243 A C 0.210 177.821 177.584 0.044 0.000 1.032 243 A CA -0.365 51.695 52.037 0.039 0.000 0.841 243 A CB -0.420 18.601 19.000 0.035 0.000 1.093 243 A HN 0.807 nan 8.150 nan 0.000 0.478 244 I N -1.889 118.707 120.570 0.043 0.000 3.877 244 I HA 0.645 4.815 4.170 0.000 0.000 0.332 244 I C 0.502 176.649 176.117 0.051 0.000 1.525 244 I CA 0.103 61.431 61.300 0.046 0.000 1.146 244 I CB 0.275 38.297 38.000 0.036 0.000 1.137 244 I HN 0.674 nan 8.210 nan 0.000 0.424 245 G N 1.129 109.963 108.800 0.056 0.000 2.497 245 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 245 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 245 G C -0.975 173.954 174.900 0.048 0.000 1.288 245 G CA -0.446 44.688 45.100 0.057 0.000 0.899 245 G HN 0.875 nan 8.290 nan 0.000 0.608 246 V N -2.379 117.562 119.914 0.045 0.000 3.001 246 V HA 0.978 5.098 4.120 0.000 0.000 0.314 246 V C -0.185 175.929 176.094 0.033 0.000 1.099 246 V CA -0.194 62.129 62.300 0.039 0.000 0.989 246 V CB 1.677 33.524 31.823 0.039 0.000 1.040 246 V HN 1.561 nan 8.190 nan 0.000 0.434 247 Q N 2.070 121.888 119.800 0.029 0.000 2.394 247 Q HA 0.685 5.025 4.340 0.000 0.000 0.273 247 Q C -2.938 173.075 176.000 0.022 0.000 1.089 247 Q CA -2.298 53.520 55.803 0.025 0.000 0.812 247 Q CB 2.323 31.075 28.738 0.022 0.000 1.353 247 Q HN 0.583 nan 8.270 nan 0.000 0.438 248 P HA -0.082 nan 4.420 nan 0.000 0.265 248 P C -0.515 176.792 177.300 0.012 0.000 1.193 248 P CA 0.271 63.380 63.100 0.015 0.000 0.765 248 P CB 0.597 32.307 31.700 0.016 0.000 0.823 249 E N 1.834 122.040 120.200 0.009 0.000 1.972 249 E HA 0.059 4.409 4.350 0.000 0.000 0.292 249 E C 0.699 177.300 176.600 0.002 0.000 1.193 249 E CA 0.201 56.606 56.400 0.007 0.000 1.228 249 E CB -0.211 29.493 29.700 0.007 0.000 1.167 249 E HN 0.406 nan 8.360 nan 0.000 0.479 250 S N -1.003 114.699 115.700 0.003 0.000 2.554 250 S HA -0.037 4.433 4.470 0.000 0.000 0.226 250 S C 1.705 176.304 174.600 -0.001 0.000 0.980 250 S CA 0.138 58.339 58.200 0.001 0.000 0.939 250 S CB 0.214 63.417 63.200 0.004 0.000 0.832 250 S HN 0.231 nan 8.310 nan 0.000 0.486 251 S N 1.852 117.552 115.700 0.000 0.000 2.400 251 S HA -0.077 4.393 4.470 0.000 0.000 0.232 251 S C 1.628 176.226 174.600 -0.003 0.000 1.025 251 S CA 0.776 58.976 58.200 -0.000 0.000 0.993 251 S CB -0.691 62.510 63.200 0.000 0.000 0.808 251 S HN 0.378 nan 8.310 nan 0.000 0.478 252 L N 1.914 123.133 121.223 -0.007 0.000 2.017 252 L HA 0.143 4.483 4.340 0.000 0.000 0.208 252 L C 2.900 179.765 176.870 -0.009 0.000 1.073 252 L CA 1.684 56.518 54.840 -0.010 0.000 0.745 252 L CB -1.280 40.768 42.059 -0.018 0.000 0.894 252 L HN 0.419 nan 8.230 nan 0.000 0.432 253 A N -1.177 121.637 122.820 -0.009 0.000 1.898 253 A HA -0.240 4.080 4.320 0.000 0.000 0.216 253 A C 2.423 180.005 177.584 -0.003 0.000 1.181 253 A CA 1.810 53.843 52.037 -0.007 0.000 0.620 253 A CB -0.497 18.499 19.000 -0.008 0.000 0.819 253 A HN 0.390 nan 8.150 nan 0.000 0.442 254 K N -0.694 119.705 120.400 -0.001 0.000 2.009 254 K HA -0.131 4.189 4.320 0.000 0.000 0.210 254 K C 2.072 178.673 176.600 0.002 0.000 1.049 254 K CA 1.414 57.702 56.287 0.001 0.000 0.929 254 K CB -0.554 31.947 32.500 0.001 0.000 0.714 254 K HN 0.404 nan 8.250 nan 0.000 0.440 255 G N 0.205 109.006 108.800 0.001 0.000 2.442 255 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 255 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 255 G C 1.364 176.268 174.900 0.006 0.000 1.141 255 G CA 0.933 46.035 45.100 0.003 0.000 0.763 255 G HN 0.437 nan 8.290 nan 0.000 0.554 256 A N -0.167 122.657 122.820 0.007 0.000 2.238 256 A HA 0.464 4.784 4.320 0.000 0.000 0.208 256 A C 1.986 179.577 177.584 0.012 0.000 1.177 256 A CA 1.218 53.263 52.037 0.014 0.000 0.804 256 A CB -0.568 18.444 19.000 0.019 0.000 0.823 256 A HN 1.606 nan 8.150 nan 0.000 0.482 257 G N -0.751 108.053 108.800 0.007 0.000 2.198 257 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 257 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 257 G C 0.052 174.953 174.900 0.001 0.000 1.025 257 G CA 0.411 45.514 45.100 0.004 0.000 0.769 257 G HN 0.465 nan 8.290 nan 0.000 0.507 258 L N 0.173 121.395 121.223 -0.001 0.000 2.395 258 L HA 0.599 4.939 4.340 0.000 0.000 0.269 258 L C 1.302 178.168 176.870 -0.007 0.000 1.133 258 L CA -0.310 54.526 54.840 -0.007 0.000 0.812 258 L CB 0.992 43.045 42.059 -0.011 0.000 1.125 258 L HN 0.344 nan 8.230 nan 0.000 0.452 259 A N 4.085 126.899 122.820 -0.010 0.000 2.462 259 A HA 0.476 4.797 4.320 0.000 0.000 0.243 259 A C -0.225 177.357 177.584 -0.004 0.000 1.076 259 A CA -0.107 51.925 52.037 -0.007 0.000 0.773 259 A CB 0.110 19.104 19.000 -0.011 0.000 1.010 259 A HN 0.617 nan 8.150 nan 0.000 0.493 260 L N 1.591 122.814 121.223 -0.000 0.000 2.313 260 L HA 0.756 5.096 4.340 0.000 0.000 0.268 260 L C 0.947 177.821 176.870 0.006 0.000 1.010 260 L CA -0.524 54.318 54.840 0.004 0.000 0.814 260 L CB 2.068 44.129 42.059 0.005 0.000 1.304 260 L HN 0.868 nan 8.230 nan 0.000 0.441 261 G N -0.413 108.393 108.800 0.010 0.000 3.262 261 G HA2 0.516 4.476 3.960 0.000 0.000 0.229 261 G HA3 0.516 4.476 3.960 0.000 0.000 0.229 261 G C -0.493 174.416 174.900 0.014 0.000 1.280 261 G CA -0.437 44.671 45.100 0.012 0.000 0.951 261 G HN 0.504 nan 8.290 nan 0.000 0.589 262 V N -1.497 118.427 119.914 0.017 0.000 2.681 262 V HA 0.193 4.313 4.120 0.000 0.000 0.306 262 V C 1.067 177.173 176.094 0.020 0.000 1.077 262 V CA 0.886 63.197 62.300 0.018 0.000 1.224 262 V CB -0.168 31.668 31.823 0.021 0.000 0.879 262 V HN 0.910 nan 8.190 nan 0.000 0.494 263 R N 2.771 123.282 120.500 0.018 0.000 3.863 263 R HA -0.184 4.156 4.340 0.000 0.000 0.313 263 R C 1.245 177.556 176.300 0.018 0.000 1.202 263 R CA 0.889 57.001 56.100 0.019 0.000 0.852 263 R CB -2.000 28.314 30.300 0.023 0.000 1.292 263 R HN 2.312 nan 8.270 nan 0.000 0.519 264 G N -0.165 108.644 108.800 0.015 0.000 2.160 264 G HA2 -0.369 3.591 3.960 0.000 0.000 0.251 264 G HA3 -0.369 3.591 3.960 0.000 0.000 0.251 264 G C 0.292 175.200 174.900 0.014 0.000 1.008 264 G CA 0.537 45.645 45.100 0.013 0.000 0.724 264 G HN 0.691 nan 8.290 nan 0.000 0.514 265 T N -1.118 113.447 114.554 0.018 0.000 2.898 265 T HA 0.581 4.931 4.350 0.000 0.000 0.301 265 T C 0.943 175.654 174.700 0.018 0.000 1.049 265 T CA -0.540 61.572 62.100 0.021 0.000 1.095 265 T CB 1.499 70.384 68.868 0.029 0.000 0.976 265 T HN 0.502 nan 8.240 nan 0.000 0.539 266 I N 1.821 122.402 120.570 0.018 0.000 2.533 266 I HA 0.145 4.315 4.170 0.000 0.000 0.284 266 I C 0.963 177.093 176.117 0.022 0.000 1.109 266 I CA -0.253 61.056 61.300 0.015 0.000 1.412 266 I CB 0.461 38.469 38.000 0.013 0.000 1.396 266 I HN 0.629 nan 8.210 nan 0.000 0.543 267 K N 6.642 127.050 120.400 0.012 0.000 2.276 267 K HA 0.473 4.793 4.320 0.000 0.000 0.283 267 K C -0.705 175.900 176.600 0.007 0.000 1.044 267 K CA -0.438 55.855 56.287 0.011 0.000 0.944 267 K CB 0.983 33.484 32.500 0.002 0.000 1.012 267 K HN 0.531 nan 8.250 nan 0.000 0.472 268 V N 1.140 121.062 119.914 0.014 0.000 3.040 268 V HA 0.513 4.633 4.120 0.000 0.000 0.312 268 V C -0.541 175.535 176.094 -0.030 0.000 1.115 268 V CA -1.220 61.083 62.300 0.006 0.000 0.998 268 V CB 1.674 33.541 31.823 0.073 0.000 1.042 268 V HN 0.948 nan 8.190 nan 0.000 0.433 269 N N 1.169 119.836 118.700 -0.055 0.000 2.431 269 N HA 0.247 4.987 4.740 0.000 0.000 0.289 269 N C 0.540 175.958 175.510 -0.153 0.000 1.277 269 N CA 0.106 53.110 53.050 -0.076 0.000 0.972 269 N CB 0.091 38.542 38.487 -0.060 0.000 1.143 269 N HN 0.712 nan 8.380 nan 0.000 0.578 270 E N -0.701 119.415 120.200 -0.140 0.000 2.333 270 E HA -0.060 4.290 4.350 0.000 0.000 0.198 270 E C 0.365 176.780 176.600 -0.307 0.000 1.007 270 E CA 1.295 57.579 56.400 -0.193 0.000 0.845 270 E CB -0.200 29.448 29.700 -0.087 0.000 0.766 270 E HN 0.600 nan 8.360 nan 0.000 0.507 271 K N -0.464 119.825 120.400 -0.185 0.000 2.440 271 K HA 0.202 4.522 4.320 0.000 0.000 0.206 271 K C -0.607 176.099 176.600 0.176 0.000 1.025 271 K CA -0.238 56.028 56.287 -0.035 0.000 1.135 271 K CB 0.126 32.692 32.500 0.110 0.000 0.856 271 K HN 0.022 nan 8.250 nan 0.000 0.502 272 F N 0.266 120.288 119.950 0.120 0.000 2.953 272 F HA -0.307 4.220 4.527 0.000 0.000 0.292 272 F C 0.427 176.319 175.800 0.154 0.000 0.747 272 F CA 0.314 58.384 58.000 0.117 0.000 1.222 272 F CB -1.647 37.406 39.000 0.088 0.000 1.457 272 F HN 0.251 nan 8.300 nan 0.000 0.383 273 Q N 1.882 121.748 119.800 0.110 0.000 2.286 273 Q HA 0.354 4.694 4.340 0.000 0.000 0.257 273 Q C 0.854 176.753 176.000 -0.168 0.000 0.941 273 Q CA 0.284 55.919 55.803 -0.279 0.000 0.912 273 Q CB 1.313 29.851 28.738 -0.333 0.000 1.192 273 Q HN 0.335 nan 8.270 nan 0.000 0.410 274 T N -0.157 114.277 114.554 -0.201 0.000 2.729 274 T HA 0.053 4.403 4.350 0.000 0.000 0.298 274 T C 1.348 175.980 174.700 -0.114 0.000 1.013 274 T CA 0.020 62.054 62.100 -0.110 0.000 0.957 274 T CB 0.523 69.339 68.868 -0.087 0.000 1.130 274 T HN 0.695 nan 8.240 nan 0.000 0.526 275 S N -1.185 114.473 115.700 -0.070 0.000 2.500 275 S HA -0.063 4.407 4.470 0.000 0.000 0.239 275 S C 0.556 175.116 174.600 -0.066 0.000 0.989 275 S CA 0.493 58.657 58.200 -0.060 0.000 0.951 275 S CB -0.583 62.596 63.200 -0.035 0.000 0.759 275 S HN 0.831 nan 8.310 nan 0.000 0.523 276 D N 2.199 122.553 120.400 -0.077 0.000 2.233 276 D HA 0.218 4.858 4.640 0.000 0.000 0.240 276 D C -1.760 174.451 176.300 -0.148 0.000 1.074 276 D CA -2.199 51.764 54.000 -0.063 0.000 0.838 276 D CB 2.079 42.879 40.800 -0.001 0.000 1.124 276 D HN -0.004 nan 8.370 nan 0.000 0.475 277 P HA -0.123 nan 4.420 nan 0.000 0.220 277 P C 0.348 177.353 177.300 -0.490 0.000 1.148 277 P CA 1.197 64.089 63.100 -0.347 0.000 0.803 277 P CB 0.175 31.657 31.700 -0.364 0.000 0.782 278 H N -1.447 117.608 119.070 -0.023 0.000 2.549 278 H HA 0.340 4.896 4.556 0.000 0.000 0.279 278 H C 0.630 176.004 175.328 0.077 0.000 1.018 278 H CA -0.148 55.959 56.048 0.098 0.000 1.175 278 H CB -0.174 29.712 29.762 0.207 0.000 1.485 278 H HN 0.120 nan 8.280 nan 0.000 0.543 279 I N 0.985 121.514 120.570 -0.067 0.000 2.436 279 I HA 0.234 4.404 4.170 0.000 0.000 0.289 279 I C -1.051 174.900 176.117 -0.278 0.000 1.010 279 I CA -0.856 60.391 61.300 -0.087 0.000 1.098 279 I CB 1.368 39.334 38.000 -0.058 0.000 1.266 279 I HN 0.039 nan 8.210 nan 0.000 0.434 280 Y N 4.019 124.309 120.300 -0.017 0.000 2.549 280 Y HA 0.814 5.364 4.550 0.000 0.000 0.339 280 Y C 0.164 176.054 175.900 -0.018 0.000 1.053 280 Y CA -0.836 57.269 58.100 0.007 0.000 1.105 280 Y CB 2.182 40.652 38.460 0.015 0.000 1.258 280 Y HN 0.565 nan 8.280 nan 0.000 0.478 281 A N 2.896 125.814 122.820 0.163 0.000 2.455 281 A HA 0.872 5.192 4.320 0.000 0.000 0.300 281 A C -1.193 176.408 177.584 0.028 0.000 1.040 281 A CA -0.578 51.494 52.037 0.059 0.000 0.697 281 A CB 1.000 20.021 19.000 0.036 0.000 1.265 281 A HN 0.754 nan 8.150 nan 0.000 0.407 282 I N -1.253 119.260 120.570 -0.095 0.000 3.343 282 I HA 0.978 5.148 4.170 0.000 0.000 0.315 282 I C 0.464 176.488 176.117 -0.155 0.000 1.153 282 I CA -0.530 60.632 61.300 -0.230 0.000 0.952 282 I CB 1.845 39.560 38.000 -0.476 0.000 1.287 282 I HN 1.971 nan 8.210 nan 0.000 0.472 283 G N 1.798 110.492 108.800 -0.176 0.000 2.587 283 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 283 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 283 G C -0.211 174.657 174.900 -0.054 0.000 1.327 283 G CA 0.346 45.375 45.100 -0.118 0.000 0.898 283 G HN 0.808 nan 8.290 nan 0.000 0.551 284 D N 0.347 120.725 120.400 -0.036 0.000 2.311 284 D HA 0.109 4.749 4.640 0.000 0.000 0.212 284 D C 2.494 178.797 176.300 0.005 0.000 0.972 284 D CA 1.874 55.870 54.000 -0.006 0.000 0.887 284 D CB -0.408 40.389 40.800 -0.004 0.000 0.915 284 D HN 0.944 nan 8.370 nan 0.000 0.497 285 A N 0.396 123.214 122.820 -0.004 0.000 2.208 285 A HA 0.137 4.457 4.320 0.000 0.000 0.209 285 A C 1.215 178.810 177.584 0.017 0.000 1.161 285 A CA -0.084 51.956 52.037 0.004 0.000 0.782 285 A CB -0.499 18.498 19.000 -0.005 0.000 0.816 285 A HN 0.373 nan 8.150 nan 0.000 0.477 286 I N -3.189 117.397 120.570 0.027 0.000 2.676 286 I HA 0.517 4.687 4.170 0.000 0.000 0.309 286 I C -0.052 176.103 176.117 0.063 0.000 0.990 286 I CA -0.925 60.405 61.300 0.051 0.000 1.168 286 I CB 1.294 39.343 38.000 0.082 0.000 1.343 286 I HN 0.125 nan 8.210 nan 0.000 0.482 287 E N 4.326 124.565 120.200 0.064 0.000 2.223 287 E HA 0.426 4.776 4.350 0.000 0.000 0.282 287 E C -0.906 175.752 176.600 0.097 0.000 1.046 287 E CA -0.774 55.665 56.400 0.066 0.000 0.857 287 E CB 1.265 30.992 29.700 0.046 0.000 1.055 287 E HN 0.636 nan 8.360 nan 0.000 0.409 288 V N 1.400 121.385 119.914 0.118 0.000 2.769 288 V HA 0.554 4.674 4.120 0.000 0.000 0.312 288 V C -0.554 175.617 176.094 0.130 0.000 1.058 288 V CA -1.098 61.308 62.300 0.177 0.000 0.952 288 V CB 1.667 33.651 31.823 0.268 0.000 1.019 288 V HN 0.596 nan 8.190 nan 0.000 0.445 289 K N 2.207 122.684 120.400 0.129 0.000 2.227 289 K HA 0.371 4.691 4.320 0.000 0.000 0.280 289 K C -0.463 176.186 176.600 0.081 0.000 1.041 289 K CA -0.251 56.079 56.287 0.072 0.000 0.905 289 K CB 0.835 33.354 32.500 0.032 0.000 1.068 289 K HN 1.064 nan 8.250 nan 0.000 0.470 290 D N 1.568 122.008 120.400 0.066 0.000 2.424 290 D HA -0.095 4.545 4.640 0.000 0.000 0.244 290 D C 0.693 177.044 176.300 0.083 0.000 1.134 290 D CA -0.310 53.742 54.000 0.087 0.000 0.881 290 D CB 0.455 41.297 40.800 0.069 0.000 1.191 290 D HN 0.459 nan 8.370 nan 0.000 0.445 291 F N 2.818 122.755 119.950 -0.023 0.000 2.154 291 F HA -0.236 4.291 4.527 0.000 0.000 0.301 291 F C 1.722 177.517 175.800 -0.008 0.000 1.087 291 F CA 1.450 59.427 58.000 -0.039 0.000 1.274 291 F CB 0.024 38.990 39.000 -0.058 0.000 1.009 291 F HN 0.330 nan 8.300 nan 0.000 0.485 292 V N -0.495 119.506 119.914 0.144 0.000 2.323 292 V HA -0.231 3.889 4.120 0.000 0.000 0.244 292 V C 2.184 178.283 176.094 0.009 0.000 1.041 292 V CA 2.333 64.703 62.300 0.116 0.000 1.025 292 V CB -0.845 31.096 31.823 0.197 0.000 0.656 292 V HN 0.594 nan 8.190 nan 0.000 0.451 293 T N -4.395 110.154 114.554 -0.007 0.000 3.003 293 T HA 0.218 4.568 4.350 0.000 0.000 0.261 293 T C 0.639 175.311 174.700 -0.047 0.000 1.003 293 T CA 0.451 62.535 62.100 -0.027 0.000 0.917 293 T CB 0.246 69.095 68.868 -0.032 0.000 1.084 293 T HN 0.464 nan 8.240 nan 0.000 0.522 294 E N 0.981 121.147 120.200 -0.056 0.000 2.971 294 E HA -0.141 4.209 4.350 0.000 0.000 0.278 294 E C -0.802 175.784 176.600 -0.023 0.000 1.009 294 E CA 0.676 57.045 56.400 -0.052 0.000 0.862 294 E CB -2.203 27.451 29.700 -0.078 0.000 1.436 294 E HN 0.572 nan 8.360 nan 0.000 0.434 295 T N 1.607 116.154 114.554 -0.012 0.000 2.851 295 T HA 0.200 4.550 4.350 0.000 0.000 0.298 295 T C 0.209 174.917 174.700 0.013 0.000 0.977 295 T CA -0.392 61.706 62.100 -0.003 0.000 1.126 295 T CB 0.728 69.593 68.868 -0.005 0.000 0.916 295 T HN 0.033 nan 8.240 nan 0.000 0.529 296 E N 2.082 122.291 120.200 0.015 0.000 2.417 296 E HA 0.393 4.743 4.350 0.000 0.000 0.261 296 E C 0.415 177.034 176.600 0.032 0.000 1.000 296 E CA 0.164 56.580 56.400 0.027 0.000 0.919 296 E CB 0.570 30.282 29.700 0.020 0.000 0.955 296 E HN 0.568 nan 8.360 nan 0.000 0.455 300 P HA 0.362 nan 4.420 nan 0.000 0.225 300 P C -0.733 176.571 177.300 0.007 0.000 1.813 300 P CA 0.126 63.237 63.100 0.017 0.000 1.013 300 P CB 0.119 31.829 31.700 0.016 0.000 1.961 301 L N 0.322 121.558 121.223 0.022 0.000 2.319 301 L HA 0.627 4.967 4.340 0.000 0.000 0.267 301 L C 1.583 178.479 176.870 0.043 0.000 1.011 301 L CA -0.956 53.898 54.840 0.025 0.000 0.818 301 L CB 1.590 43.669 42.059 0.033 0.000 1.316 301 L HN -0.081 nan 8.230 nan 0.000 0.432 302 A N 0.679 123.526 122.820 0.044 0.000 1.930 302 A HA -0.141 4.179 4.320 0.000 0.000 0.215 302 A C 1.785 179.389 177.584 0.033 0.000 1.176 302 A CA 0.760 52.806 52.037 0.014 0.000 0.632 302 A CB -0.622 18.381 19.000 0.004 0.000 0.819 302 A HN 0.964 nan 8.150 nan 0.000 0.445 303 W N 1.478 122.756 121.300 -0.036 0.000 2.333 303 W HA -0.127 4.533 4.660 0.000 0.000 0.316 303 W C -1.089 175.425 176.519 -0.009 0.000 1.215 303 W CA 2.708 60.038 57.345 -0.024 0.000 1.278 303 W CB -0.961 28.488 29.460 -0.018 0.000 1.154 303 W HN 0.263 nan 8.180 nan 0.000 0.486 304 P HA -0.185 nan 4.420 nan 0.000 0.215 304 P C 1.530 178.748 177.300 -0.137 0.000 1.153 304 P CA 3.091 66.288 63.100 0.161 0.000 0.853 304 P CB -0.575 31.301 31.700 0.294 0.000 0.788 305 A N -0.284 122.461 122.820 -0.126 0.000 1.908 305 A HA -0.243 4.077 4.320 0.000 0.000 0.218 305 A C 2.247 179.660 177.584 -0.285 0.000 1.181 305 A CA 1.786 53.703 52.037 -0.199 0.000 0.627 305 A CB -1.501 17.414 19.000 -0.142 0.000 0.818 305 A HN 0.152 nan 8.150 nan 0.000 0.445 306 N N -0.842 117.674 118.700 -0.307 0.000 2.120 306 N HA -0.146 4.594 4.740 0.000 0.000 0.188 306 N C 2.016 177.253 175.510 -0.455 0.000 1.024 306 N CA 1.049 53.882 53.050 -0.363 0.000 0.852 306 N CB -0.278 37.991 38.487 -0.363 0.000 1.003 306 N HN 0.363 nan 8.380 nan 0.000 0.424 307 R N 1.669 121.788 120.500 -0.635 0.000 2.075 307 R HA -0.044 4.296 4.340 0.000 0.000 0.232 307 R C 1.980 178.047 176.300 -0.387 0.000 1.126 307 R CA 1.175 56.918 56.100 -0.595 0.000 0.963 307 R CB -0.171 29.583 30.300 -0.911 0.000 0.858 307 R HN 0.401 nan 8.270 nan 0.000 0.435 308 Q N -1.175 118.352 119.800 -0.455 0.000 2.096 308 Q HA -0.115 4.226 4.340 0.000 0.000 0.204 308 Q C 2.057 177.639 176.000 -0.696 0.000 0.982 308 Q CA 1.645 57.014 55.803 -0.724 0.000 0.850 308 Q CB -0.360 27.821 28.738 -0.928 0.000 0.901 308 Q HN 0.461 nan 8.270 nan 0.000 0.422 309 G N 1.017 109.518 108.800 -0.498 0.000 2.418 309 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 309 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 309 G C 1.001 175.717 174.900 -0.306 0.000 1.158 309 G CA 0.058 44.927 45.100 -0.386 0.000 0.771 309 G HN 0.031 nan 8.290 nan 0.000 0.545 313 A N 0.316 123.041 122.820 -0.157 0.000 1.908 313 A HA -0.196 4.124 4.320 0.000 0.000 0.218 313 A C 1.661 179.207 177.584 -0.062 0.000 1.181 313 A CA 2.346 54.312 52.037 -0.118 0.000 0.627 313 A CB -0.780 18.136 19.000 -0.140 0.000 0.818 313 A HN 0.607 nan 8.150 nan 0.000 0.445 314 D N -0.125 120.239 120.400 -0.060 0.000 2.178 314 D HA -0.084 4.556 4.640 0.000 0.000 0.202 314 D C 1.746 178.042 176.300 -0.007 0.000 0.974 314 D CA 0.979 54.961 54.000 -0.030 0.000 0.841 314 D CB -0.364 40.420 40.800 -0.027 0.000 0.953 314 D HN 0.549 nan 8.370 nan 0.000 0.478 315 I N 0.429 120.989 120.570 -0.016 0.000 2.252 315 I HA -0.199 3.971 4.170 0.000 0.000 0.245 315 I C 2.244 178.323 176.117 -0.064 0.000 1.102 315 I CA 0.808 62.099 61.300 -0.015 0.000 1.385 315 I CB -0.061 37.942 38.000 0.005 0.000 1.064 315 I HN -0.036 nan 8.210 nan 0.000 0.414 316 I N -0.606 119.896 120.570 -0.113 0.000 2.286 316 I HA -0.247 3.923 4.170 0.000 0.000 0.245 316 I C 1.653 177.669 176.117 -0.169 0.000 1.104 316 I CA 1.637 62.853 61.300 -0.140 0.000 1.397 316 I CB -0.175 37.754 38.000 -0.118 0.000 1.072 316 I HN 0.259 nan 8.210 nan 0.000 0.417 317 H N -0.902 118.138 119.070 -0.049 0.000 3.398 317 H HA 0.293 4.849 4.556 0.000 0.000 0.260 317 H C 0.747 176.071 175.328 -0.007 0.000 1.189 317 H CA 0.027 56.062 56.048 -0.021 0.000 1.145 317 H CB 0.684 30.424 29.762 -0.037 0.000 1.599 317 H HN 0.204 nan 8.280 nan 0.000 0.615 318 G N -1.180 107.663 108.800 0.073 0.000 2.583 318 G HA2 0.154 4.114 3.960 0.000 0.000 0.280 318 G HA3 0.154 4.114 3.960 0.000 0.000 0.280 318 G C -0.107 174.878 174.900 0.141 0.000 1.376 318 G CA -0.343 44.768 45.100 0.018 0.000 1.043 318 G HN 0.149 nan 8.290 nan 0.000 0.538 319 H N -0.412 118.670 119.070 0.019 0.000 3.399 319 H HA 0.262 4.818 4.556 0.000 0.000 0.163 319 H C 1.079 176.416 175.328 0.015 0.000 1.476 319 H CA 0.272 56.330 56.048 0.016 0.000 1.604 319 H CB -0.969 28.803 29.762 0.016 0.000 1.259 319 H HN 0.337 nan 8.280 nan 0.000 0.784 320 T N 2.850 117.513 114.554 0.182 0.000 2.946 320 T HA -0.019 4.331 4.350 0.000 0.000 0.311 320 T C -0.178 174.569 174.700 0.079 0.000 1.063 320 T CA 0.039 62.196 62.100 0.096 0.000 1.139 320 T CB -0.127 68.788 68.868 0.078 0.000 0.994 320 T HN 0.234 nan 8.240 nan 0.000 0.547 321 D N 2.766 123.203 120.400 0.061 0.000 2.352 321 D HA 0.177 4.817 4.640 0.000 0.000 0.245 321 D C 0.239 176.576 176.300 0.062 0.000 1.224 321 D CA -0.051 53.985 54.000 0.059 0.000 0.879 321 D CB 0.503 41.333 40.800 0.050 0.000 1.057 321 D HN 0.523 nan 8.370 nan 0.000 0.491 322 S N 2.218 117.962 115.700 0.073 0.000 2.499 322 S HA 0.400 4.870 4.470 0.000 0.000 0.275 322 S C -0.011 174.651 174.600 0.102 0.000 1.257 322 S CA -0.878 57.371 58.200 0.082 0.000 1.050 322 S CB 1.115 64.369 63.200 0.089 0.000 0.937 322 S HN 0.158 nan 8.310 nan 0.000 0.490 323 L N 2.822 124.097 121.223 0.086 0.000 2.360 323 L HA 0.407 4.747 4.340 0.000 0.000 0.271 323 L C -0.210 176.737 176.870 0.129 0.000 1.057 323 L CA -0.749 54.136 54.840 0.077 0.000 0.803 323 L CB 0.435 42.511 42.059 0.028 0.000 1.207 323 L HN 0.782 nan 8.230 nan 0.000 0.445 324 Y N 2.560 122.830 120.300 -0.049 0.000 2.480 324 Y HA 0.110 4.660 4.550 0.000 0.000 0.341 324 Y C 1.071 176.987 175.900 0.027 0.000 1.031 324 Y CA -0.357 57.751 58.100 0.014 0.000 1.295 324 Y CB 0.424 38.836 38.460 -0.079 0.000 1.162 324 Y HN 0.602 nan 8.280 nan 0.000 0.523 325 K N 4.444 124.737 120.400 -0.178 0.000 2.500 325 K HA 0.517 4.837 4.320 0.000 0.000 0.206 325 K C 0.469 177.007 176.600 -0.103 0.000 1.034 325 K CA 0.321 56.557 56.287 -0.086 0.000 1.179 325 K CB -0.151 32.380 32.500 0.052 0.000 0.884 325 K HN 0.815 nan 8.250 nan 0.000 0.493 326 G N 0.531 109.097 108.800 -0.391 0.000 2.603 326 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 326 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 326 G C -1.022 173.781 174.900 -0.162 0.000 1.286 326 G CA -0.908 44.093 45.100 -0.167 0.000 0.871 326 G HN 0.088 nan 8.290 nan 0.000 0.568 327 T N 0.932 115.545 114.554 0.098 0.000 2.824 327 T HA 0.547 4.898 4.350 0.000 0.000 0.280 327 T C 1.680 176.452 174.700 0.121 0.000 0.995 327 T CA -0.351 61.841 62.100 0.153 0.000 1.009 327 T CB 1.806 70.831 68.868 0.261 0.000 0.955 327 T HN 0.570 nan 8.240 nan 0.000 0.452 328 L N 2.102 123.339 121.223 0.023 0.000 2.162 328 L HA 0.210 4.550 4.340 0.000 0.000 0.205 328 L C 1.688 178.556 176.870 -0.003 0.000 1.086 328 L CA 1.024 55.855 54.840 -0.015 0.000 0.778 328 L CB -0.254 41.698 42.059 -0.179 0.000 0.928 328 L HN 1.069 nan 8.230 nan 0.000 0.446 329 G N 0.476 109.268 108.800 -0.013 0.000 2.164 329 G HA2 -0.213 3.747 3.960 0.000 0.000 0.212 329 G HA3 -0.213 3.747 3.960 0.000 0.000 0.212 329 G C 0.141 174.998 174.900 -0.071 0.000 1.031 329 G CA 0.193 45.282 45.100 -0.018 0.000 0.730 329 G HN 0.260 nan 8.290 nan 0.000 0.501 330 T N 1.623 116.110 114.554 -0.112 0.000 2.817 330 T HA 0.514 4.864 4.350 0.000 0.000 0.295 330 T C 0.658 175.280 174.700 -0.130 0.000 0.958 330 T CA 0.832 62.850 62.100 -0.136 0.000 1.157 330 T CB 1.068 69.811 68.868 -0.210 0.000 0.898 330 T HN 1.289 nan 8.240 nan 0.000 0.536 331 S N 1.957 117.582 115.700 -0.125 0.000 2.595 331 S HA 0.815 5.285 4.470 0.000 0.000 0.281 331 S C -0.867 173.713 174.600 -0.033 0.000 1.117 331 S CA -0.943 57.160 58.200 -0.161 0.000 0.873 331 S CB 2.062 65.000 63.200 -0.437 0.000 1.108 331 S HN 0.607 nan 8.310 nan 0.000 0.477 332 V N 0.129 120.064 119.914 0.035 0.000 2.888 332 V HA 0.919 5.039 4.120 0.000 0.000 0.309 332 V C -1.067 175.190 176.094 0.271 0.000 1.114 332 V CA -0.225 62.161 62.300 0.144 0.000 0.940 332 V CB 1.652 33.515 31.823 0.066 0.000 1.021 332 V HN 1.657 nan 8.190 nan 0.000 0.426 333 A N 5.191 128.185 122.820 0.289 0.000 2.515 333 A HA 0.772 5.092 4.320 0.000 0.000 0.298 333 A C -1.123 176.529 177.584 0.114 0.000 1.059 333 A CA -0.819 51.363 52.037 0.241 0.000 0.698 333 A CB 1.930 21.070 19.000 0.235 0.000 1.289 333 A HN 0.838 nan 8.150 nan 0.000 0.404 334 K N 1.457 121.920 120.400 0.105 0.000 2.211 334 K HA 0.586 4.906 4.320 0.000 0.000 0.275 334 K C -1.450 175.155 176.600 0.007 0.000 1.024 334 K CA -0.282 56.047 56.287 0.069 0.000 0.887 334 K CB 1.044 33.609 32.500 0.109 0.000 1.084 334 K HN 0.420 nan 8.250 nan 0.000 0.463 335 V N 7.393 127.314 119.914 0.011 0.000 2.320 335 V HA 0.222 4.342 4.120 0.000 0.000 0.268 335 V C -0.135 176.062 176.094 0.171 0.000 1.021 335 V CA -0.585 61.713 62.300 -0.004 0.000 0.813 335 V CB -0.792 31.078 31.823 0.079 0.000 1.054 335 V HN 1.004 nan 8.190 nan 0.000 0.444 336 F N 1.054 120.996 119.950 -0.013 0.000 2.360 336 F HA -0.352 4.175 4.527 0.000 0.000 0.355 336 F C 1.600 177.443 175.800 0.072 0.000 1.410 336 F CA 2.125 60.070 58.000 -0.092 0.000 1.895 336 F CB -0.967 37.707 39.000 -0.543 0.000 0.892 336 F HN 0.480 nan 8.300 nan 0.000 0.204 337 D N 0.550 121.247 120.400 0.497 0.000 2.339 337 D HA 0.230 4.870 4.640 0.000 0.000 0.217 337 D C 0.265 176.605 176.300 0.067 0.000 1.050 337 D CA 0.460 54.623 54.000 0.272 0.000 0.856 337 D CB 0.087 41.082 40.800 0.325 0.000 0.922 337 D HN 0.008 nan 8.370 nan 0.000 0.518 338 L N 0.669 121.896 121.223 0.006 0.000 2.325 338 L HA 0.341 4.681 4.340 0.000 0.000 0.278 338 L C -0.231 176.627 176.870 -0.019 0.000 1.023 338 L CA -0.167 54.600 54.840 -0.121 0.000 0.811 338 L CB 1.999 43.890 42.059 -0.280 0.000 1.249 338 L HN -0.311 nan 8.230 nan 0.000 0.431 339 T N 3.652 118.189 114.554 -0.028 0.000 2.794 339 T HA 0.673 5.023 4.350 0.000 0.000 0.280 339 T C -0.793 173.902 174.700 -0.009 0.000 0.987 339 T CA -0.391 61.709 62.100 0.001 0.000 0.993 339 T CB 1.335 70.206 68.868 0.005 0.000 0.939 339 T HN 0.322 nan 8.240 nan 0.000 0.449 340 V N 2.191 122.117 119.914 0.021 0.000 2.588 340 V HA 0.878 4.998 4.120 0.000 0.000 0.304 340 V C -0.201 175.946 176.094 0.088 0.000 1.042 340 V CA -0.827 61.489 62.300 0.026 0.000 0.877 340 V CB 1.491 33.315 31.823 0.002 0.000 0.996 340 V HN 1.106 nan 8.190 nan 0.000 0.425 341 A N 2.922 125.783 122.820 0.068 0.000 2.498 341 A HA 0.961 5.281 4.320 0.000 0.000 0.298 341 A C -0.582 177.042 177.584 0.068 0.000 1.075 341 A CA -0.619 51.466 52.037 0.080 0.000 0.714 341 A CB 2.432 21.449 19.000 0.029 0.000 1.299 341 A HN 0.761 nan 8.150 nan 0.000 0.407 342 T N -0.370 114.221 114.554 0.061 0.000 2.894 342 T HA 0.758 5.108 4.350 0.000 0.000 0.309 342 T C -1.181 173.515 174.700 -0.006 0.000 1.208 342 T CA 0.044 62.169 62.100 0.042 0.000 1.016 342 T CB 1.873 70.795 68.868 0.091 0.000 1.192 342 T HN 1.318 nan 8.240 nan 0.000 0.491 343 T N 1.358 115.906 114.554 -0.010 0.000 2.942 343 T HA 0.647 4.997 4.350 0.000 0.000 0.327 343 T C 0.213 174.912 174.700 -0.002 0.000 1.360 343 T CA 1.131 63.212 62.100 -0.031 0.000 1.055 343 T CB 0.675 69.505 68.868 -0.064 0.000 1.261 343 T HN 1.740 nan 8.240 nan 0.000 0.485 344 G N 2.654 111.459 108.800 0.008 0.000 2.562 344 G HA2 -0.086 3.875 3.960 0.000 0.000 0.250 344 G HA3 -0.086 3.875 3.960 0.000 0.000 0.250 344 G C -1.297 173.628 174.900 0.041 0.000 1.269 344 G CA -0.144 44.985 45.100 0.049 0.000 0.919 344 G HN 0.853 nan 8.290 nan 0.000 0.574 345 L N 1.820 123.071 121.223 0.047 0.000 2.379 345 L HA 0.597 4.937 4.340 0.000 0.000 0.269 345 L C 0.759 177.615 176.870 -0.023 0.000 1.084 345 L CA -0.527 54.313 54.840 0.001 0.000 0.802 345 L CB 1.317 43.353 42.059 -0.038 0.000 1.175 345 L HN 1.048 nan 8.230 nan 0.000 0.448 346 N N -0.628 118.044 118.700 -0.046 0.000 2.518 346 N HA 0.255 4.995 4.740 0.000 0.000 0.284 346 N C 0.350 175.765 175.510 -0.159 0.000 1.230 346 N CA -0.675 52.339 53.050 -0.060 0.000 0.941 346 N CB 0.451 38.941 38.487 0.005 0.000 1.219 346 N HN 0.514 nan 8.380 nan 0.000 0.560 347 E N -0.112 119.982 120.200 -0.178 0.000 2.118 347 E HA -0.195 4.155 4.350 0.000 0.000 0.195 347 E C 0.974 177.493 176.600 -0.135 0.000 0.992 347 E CA 1.276 57.501 56.400 -0.293 0.000 0.804 347 E CB -0.084 29.577 29.700 -0.065 0.000 0.741 347 E HN 0.555 nan 8.360 nan 0.000 0.458 348 K N 0.335 120.710 120.400 -0.041 0.000 2.057 348 K HA -0.111 4.209 4.320 0.000 0.000 0.207 348 K C 2.139 178.723 176.600 -0.027 0.000 1.049 348 K CA 1.019 57.301 56.287 -0.008 0.000 0.931 348 K CB -0.060 32.455 32.500 0.025 0.000 0.714 348 K HN 0.126 nan 8.250 nan 0.000 0.440 349 I N 0.926 121.467 120.570 -0.049 0.000 2.233 349 I HA -0.250 3.920 4.170 0.000 0.000 0.243 349 I C 2.132 178.196 176.117 -0.089 0.000 1.093 349 I CA 1.014 62.281 61.300 -0.054 0.000 1.380 349 I CB -0.215 37.755 38.000 -0.049 0.000 1.067 349 I HN 0.074 nan 8.210 nan 0.000 0.413 350 L N 0.653 121.779 121.223 -0.162 0.000 2.042 350 L HA -0.250 4.090 4.340 0.000 0.000 0.210 350 L C 2.635 179.484 176.870 -0.036 0.000 1.076 350 L CA 1.547 56.272 54.840 -0.191 0.000 0.749 350 L CB -0.570 41.229 42.059 -0.434 0.000 0.893 350 L HN 0.199 nan 8.230 nan 0.000 0.432 351 K N 0.203 120.618 120.400 0.024 0.000 2.057 351 K HA -0.235 4.085 4.320 0.000 0.000 0.207 351 K C 2.346 178.956 176.600 0.017 0.000 1.049 351 K CA 1.373 57.705 56.287 0.075 0.000 0.931 351 K CB -0.043 32.503 32.500 0.076 0.000 0.714 351 K HN 0.103 nan 8.250 nan 0.000 0.440 352 R N 0.438 120.935 120.500 -0.006 0.000 2.120 352 R HA -0.064 4.276 4.340 0.000 0.000 0.234 352 R C 1.688 177.978 176.300 -0.016 0.000 1.123 352 R CA 1.129 57.223 56.100 -0.010 0.000 0.975 352 R CB -0.020 30.273 30.300 -0.012 0.000 0.866 352 R HN 0.214 nan 8.270 nan 0.000 0.446 353 L N 0.373 121.579 121.223 -0.028 0.000 2.592 353 L HA 0.105 4.446 4.340 0.000 0.000 0.227 353 L C 0.264 177.117 176.870 -0.027 0.000 1.127 353 L CA -0.134 54.685 54.840 -0.034 0.000 0.884 353 L CB -0.121 41.903 42.059 -0.059 0.000 1.065 353 L HN 0.268 nan 8.230 nan 0.000 0.457 354 N N 0.975 119.668 118.700 -0.011 0.000 2.735 354 N HA -0.219 4.521 4.740 0.000 0.000 0.248 354 N C -0.451 175.056 175.510 -0.004 0.000 1.083 354 N CA 0.491 53.540 53.050 -0.002 0.000 0.703 354 N CB -1.152 37.331 38.487 -0.008 0.000 1.005 354 N HN 0.317 nan 8.380 nan 0.000 0.550 355 I N 1.070 121.634 120.570 -0.009 0.000 2.331 355 I HA 0.334 4.504 4.170 0.000 0.000 0.292 355 I C -1.675 174.480 176.117 0.063 0.000 0.998 355 I CA -1.825 59.458 61.300 -0.029 0.000 1.267 355 I CB 1.252 39.142 38.000 -0.185 0.000 1.386 355 I HN 0.015 nan 8.210 nan 0.000 0.476 356 P HA 0.205 nan 4.420 nan 0.000 0.275 356 P C -1.573 175.819 177.300 0.153 0.000 1.227 356 P CA 0.108 63.222 63.100 0.023 0.000 0.781 356 P CB 0.691 32.389 31.700 -0.002 0.000 0.906 357 Y N -1.374 118.937 120.300 0.019 0.000 2.638 357 Y HA 0.717 5.267 4.550 0.000 0.000 0.335 357 Y C -0.877 174.940 175.900 -0.139 0.000 1.155 357 Y CA -1.220 56.900 58.100 0.032 0.000 1.046 357 Y CB 1.029 39.547 38.460 0.096 0.000 1.303 357 Y HN 0.144 nan 8.280 nan 0.000 0.460 358 E N 1.129 121.175 120.200 -0.258 0.000 2.320 358 E HA 0.674 5.024 4.350 0.000 0.000 0.264 358 E C -1.183 175.125 176.600 -0.487 0.000 0.923 358 E CA -0.899 55.215 56.400 -0.478 0.000 0.796 358 E CB 2.839 32.099 29.700 -0.734 0.000 1.262 358 E HN 0.836 nan 8.360 nan 0.000 0.428 359 V N -1.909 117.912 119.914 -0.155 0.000 3.007 359 V HA 0.811 4.931 4.120 0.000 0.000 0.311 359 V C -0.858 175.359 176.094 0.206 0.000 1.120 359 V CA -0.818 61.520 62.300 0.064 0.000 0.980 359 V CB 2.039 33.958 31.823 0.160 0.000 1.033 359 V HN 0.360 nan 8.190 nan 0.000 0.429 360 V N 2.450 122.500 119.914 0.228 0.000 2.841 360 V HA 0.694 4.814 4.120 0.000 0.000 0.310 360 V C -1.461 174.651 176.094 0.030 0.000 1.090 360 V CA -0.273 62.156 62.300 0.214 0.000 0.930 360 V CB 2.392 34.374 31.823 0.266 0.000 1.014 360 V HN 1.159 nan 8.190 nan 0.000 0.425 361 H N 3.701 122.865 119.070 0.157 0.000 2.587 361 H HA 0.709 5.265 4.556 0.000 0.000 0.325 361 H C -0.724 174.654 175.328 0.084 0.000 1.012 361 H CA -0.398 55.722 56.048 0.119 0.000 1.213 361 H CB 1.883 31.730 29.762 0.141 0.000 1.431 361 H HN 0.438 nan 8.280 nan 0.000 0.492 362 V N 3.847 123.842 119.914 0.134 0.000 2.483 362 V HA 0.225 4.345 4.120 0.000 0.000 0.297 362 V C -0.390 175.733 176.094 0.050 0.000 1.027 362 V CA -0.812 61.539 62.300 0.085 0.000 0.855 362 V CB 1.703 33.554 31.823 0.048 0.000 0.995 362 V HN 0.732 nan 8.190 nan 0.000 0.424 363 Q N 3.614 123.442 119.800 0.048 0.000 2.290 363 Q HA 0.784 5.124 4.340 0.000 0.000 0.259 363 Q C -0.596 175.413 176.000 0.014 0.000 0.941 363 Q CA -0.287 55.523 55.803 0.012 0.000 0.912 363 Q CB 1.713 30.459 28.738 0.012 0.000 1.244 363 Q HN 0.936 nan 8.270 nan 0.000 0.441 364 A N 4.014 126.831 122.820 -0.005 0.000 2.569 364 A HA 0.593 4.913 4.320 0.000 0.000 0.290 364 A C -1.195 176.373 177.584 -0.027 0.000 1.136 364 A CA -0.994 51.040 52.037 -0.004 0.000 0.710 364 A CB 1.384 20.387 19.000 0.004 0.000 1.303 364 A HN 0.832 nan 8.150 nan 0.000 0.413 365 N N 0.700 119.379 118.700 -0.034 0.000 2.513 365 N HA 0.193 4.933 4.740 0.000 0.000 0.274 365 N C 1.470 176.931 175.510 -0.082 0.000 1.189 365 N CA 0.590 53.594 53.050 -0.077 0.000 0.975 365 N CB 1.429 39.859 38.487 -0.094 0.000 1.157 365 N HN 0.718 nan 8.380 nan 0.000 0.465 366 S N 0.088 115.705 115.700 -0.138 0.000 2.419 366 S HA -0.108 4.362 4.470 0.000 0.000 0.233 366 S C 0.686 175.274 174.600 -0.021 0.000 1.016 366 S CA 0.879 59.023 58.200 -0.093 0.000 0.974 366 S CB -0.496 62.634 63.200 -0.117 0.000 0.786 366 S HN 0.839 nan 8.310 nan 0.000 0.492 367 H N -1.537 117.534 119.070 0.001 0.000 2.905 367 H HA 0.667 5.223 4.556 0.000 0.000 0.280 367 H C -0.590 174.704 175.328 -0.056 0.000 1.445 367 H CA -0.934 55.106 56.048 -0.014 0.000 1.165 367 H CB 0.877 30.609 29.762 -0.050 0.000 1.857 367 H HN 0.151 nan 8.280 nan 0.000 0.567 368 A N 0.208 123.122 122.820 0.156 0.000 2.567 368 A HA 0.193 4.514 4.320 0.000 0.000 0.240 368 A C 1.507 179.001 177.584 -0.151 0.000 1.053 368 A CA 0.662 52.601 52.037 -0.163 0.000 0.755 368 A CB -0.540 18.080 19.000 -0.633 0.000 0.978 368 A HN 0.849 nan 8.150 nan 0.000 0.507 369 G N 1.094 109.812 108.800 -0.135 0.000 2.484 369 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 369 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 369 G C 0.967 175.892 174.900 0.041 0.000 1.130 369 G CA 1.371 46.460 45.100 -0.018 0.000 0.784 369 G HN 1.065 nan 8.290 nan 0.000 0.543 370 Y N -1.839 118.559 120.300 0.163 0.000 2.546 370 Y HA 0.440 4.990 4.550 0.000 0.000 0.287 370 Y C 0.598 176.598 175.900 0.167 0.000 1.158 370 Y CA -1.840 56.340 58.100 0.133 0.000 1.307 370 Y CB -0.648 37.881 38.460 0.115 0.000 1.036 370 Y HN 0.105 nan 8.280 nan 0.000 0.532 371 Y N 3.361 123.588 120.300 -0.123 0.000 2.323 371 Y HA 0.489 5.039 4.550 0.000 0.000 0.331 371 Y C -2.301 173.650 175.900 0.085 0.000 1.092 371 Y CA -3.370 54.707 58.100 -0.037 0.000 1.150 371 Y CB 0.939 39.256 38.460 -0.237 0.000 1.200 371 Y HN -0.109 nan 8.280 nan 0.000 0.472 372 P HA -0.152 nan 4.420 nan 0.000 0.263 372 P C -0.747 176.588 177.300 0.059 0.000 1.168 372 P CA 1.080 64.053 63.100 -0.213 0.000 0.759 372 P CB 0.298 31.743 31.700 -0.425 0.000 0.782 373 N N -1.569 117.170 118.700 0.065 0.000 2.776 373 N HA -0.185 4.555 4.740 0.000 0.000 0.249 373 N C -0.188 175.361 175.510 0.065 0.000 1.111 373 N CA 1.157 54.261 53.050 0.090 0.000 0.711 373 N CB -1.800 36.750 38.487 0.105 0.000 1.065 373 N HN 0.581 nan 8.380 nan 0.000 0.556 374 A N 0.117 122.907 122.820 -0.050 0.000 2.440 374 A HA 0.534 4.855 4.320 0.000 0.000 0.251 374 A C 0.749 178.199 177.584 -0.224 0.000 1.089 374 A CA 0.556 52.326 52.037 -0.444 0.000 0.779 374 A CB 0.786 19.599 19.000 -0.312 0.000 1.022 374 A HN 0.221 nan 8.150 nan 0.000 0.492 375 T N 2.967 117.376 114.554 -0.240 0.000 2.900 375 T HA 0.650 5.000 4.350 0.000 0.000 0.295 375 T C -2.979 171.657 174.700 -0.107 0.000 1.044 375 T CA -1.728 60.301 62.100 -0.119 0.000 0.995 375 T CB 1.364 70.186 68.868 -0.077 0.000 1.072 375 T HN 0.373 nan 8.240 nan 0.000 0.473 376 P HA 0.292 nan 4.420 nan 0.000 0.269 376 P C -1.266 175.987 177.300 -0.078 0.000 1.209 376 P CA -0.276 62.786 63.100 -0.064 0.000 0.776 376 P CB 0.513 32.186 31.700 -0.045 0.000 0.876 377 V N 4.276 124.146 119.914 -0.073 0.000 2.443 377 V HA 0.287 4.407 4.120 0.000 0.000 0.293 377 V C -0.260 175.784 176.094 -0.084 0.000 1.021 377 V CA -0.652 61.601 62.300 -0.077 0.000 0.848 377 V CB 1.566 33.356 31.823 -0.054 0.000 0.998 377 V HN 0.347 nan 8.190 nan 0.000 0.424 378 L N 7.215 128.361 121.223 -0.129 0.000 2.282 378 L HA 0.677 5.017 4.340 0.000 0.000 0.288 378 L C -0.608 176.211 176.870 -0.086 0.000 1.033 378 L CA 0.302 55.063 54.840 -0.132 0.000 0.807 378 L CB 0.950 42.837 42.059 -0.287 0.000 1.209 378 L HN 0.540 nan 8.230 nan 0.000 0.423 379 I N 5.106 125.654 120.570 -0.037 0.000 2.465 379 I HA 0.425 4.595 4.170 0.000 0.000 0.291 379 I C -0.458 175.645 176.117 -0.023 0.000 1.014 379 I CA -0.744 60.538 61.300 -0.030 0.000 1.093 379 I CB 1.751 39.734 38.000 -0.029 0.000 1.267 379 I HN 0.564 nan 8.210 nan 0.000 0.431 380 K N 6.614 126.984 120.400 -0.050 0.000 2.274 380 K HA 0.581 4.901 4.320 0.000 0.000 0.262 380 K C -1.794 174.770 176.600 -0.059 0.000 0.961 380 K CA -0.653 55.547 56.287 -0.144 0.000 0.833 380 K CB 1.689 34.077 32.500 -0.187 0.000 1.102 380 K HN 0.426 nan 8.250 nan 0.000 0.436 381 L N 6.127 127.345 121.223 -0.010 0.000 2.341 381 L HA 0.534 4.874 4.340 0.000 0.000 0.278 381 L C -1.172 175.838 176.870 0.233 0.000 1.005 381 L CA -0.489 54.413 54.840 0.103 0.000 0.818 381 L CB 1.512 43.625 42.059 0.089 0.000 1.259 381 L HN 0.605 nan 8.230 nan 0.000 0.418 382 I N 5.800 126.504 120.570 0.224 0.000 2.406 382 I HA 0.527 4.697 4.170 0.000 0.000 0.290 382 I C -0.895 175.399 176.117 0.294 0.000 0.999 382 I CA -0.552 60.871 61.300 0.205 0.000 1.124 382 I CB 1.125 39.174 38.000 0.083 0.000 1.289 382 I HN 0.550 nan 8.210 nan 0.000 0.441 383 F N 3.629 123.649 119.950 0.117 0.000 2.711 383 F HA 0.492 5.019 4.527 0.000 0.000 0.313 383 F C -0.931 174.821 175.800 -0.080 0.000 1.141 383 F CA -1.174 56.750 58.000 -0.127 0.000 0.941 383 F CB 1.080 40.018 39.000 -0.104 0.000 1.349 383 F HN 0.264 nan 8.300 nan 0.000 0.464 384 N N 1.866 120.472 118.700 -0.156 0.000 2.444 384 N HA 0.098 4.838 4.740 0.000 0.000 0.271 384 N C 0.372 175.978 175.510 0.160 0.000 1.069 384 N CA -0.091 52.959 53.050 0.000 0.000 0.965 384 N CB 1.630 40.078 38.487 -0.065 0.000 1.092 384 N HN 0.918 nan 8.380 nan 0.000 0.476 385 K N 2.716 123.180 120.400 0.106 0.000 2.283 385 K HA -0.094 4.226 4.320 0.000 0.000 0.202 385 K C 0.016 176.689 176.600 0.122 0.000 1.048 385 K CA 1.100 57.480 56.287 0.155 0.000 0.948 385 K CB 0.405 32.941 32.500 0.060 0.000 0.742 385 K HN 0.539 nan 8.250 nan 0.000 0.458 386 D N -0.520 119.930 120.400 0.083 0.000 2.232 386 D HA -0.091 4.549 4.640 0.000 0.000 0.220 386 D C 1.944 178.272 176.300 0.047 0.000 0.982 386 D CA 1.546 55.579 54.000 0.054 0.000 0.892 386 D CB -0.387 40.438 40.800 0.043 0.000 1.040 386 D HN 0.193 nan 8.370 nan 0.000 0.463 387 S N -0.655 115.069 115.700 0.041 0.000 2.446 387 S HA 0.190 4.660 4.470 0.000 0.000 0.225 387 S C 1.857 176.463 174.600 0.011 0.000 1.016 387 S CA 1.024 59.236 58.200 0.020 0.000 0.943 387 S CB 0.137 63.344 63.200 0.011 0.000 0.786 387 S HN 0.394 nan 8.310 nan 0.000 0.508 388 G N 1.558 110.380 108.800 0.036 0.000 2.143 388 G HA2 -0.319 3.641 3.960 0.000 0.000 0.249 388 G HA3 -0.319 3.641 3.960 0.000 0.000 0.249 388 G C -0.022 174.852 174.900 -0.043 0.000 0.981 388 G CA 0.333 45.443 45.100 0.017 0.000 0.665 388 G HN 0.802 nan 8.290 nan 0.000 0.528 389 K N 0.547 120.895 120.400 -0.087 0.000 2.489 389 K HA 0.303 4.623 4.320 0.000 0.000 0.278 389 K C 0.644 177.090 176.600 -0.257 0.000 1.000 389 K CA -0.224 55.965 56.287 -0.162 0.000 1.012 389 K CB 0.042 32.425 32.500 -0.196 0.000 0.903 389 K HN 0.309 nan 8.250 nan 0.000 0.485 390 I N 5.755 126.235 120.570 -0.149 0.000 2.352 390 I HA 0.009 4.179 4.170 0.000 0.000 0.290 390 I C 0.217 176.299 176.117 -0.059 0.000 1.036 390 I CA -0.474 60.776 61.300 -0.084 0.000 1.336 390 I CB 0.554 38.543 38.000 -0.018 0.000 1.407 390 I HN 0.708 nan 8.210 nan 0.000 0.497 391 Y N 4.660 125.021 120.300 0.101 0.000 2.347 391 Y HA 0.330 4.880 4.550 0.000 0.000 0.294 391 Y C 1.416 177.334 175.900 0.031 0.000 1.117 391 Y CA -0.063 58.069 58.100 0.053 0.000 1.184 391 Y CB 0.000 38.469 38.460 0.015 0.000 1.047 391 Y HN 0.632 nan 8.280 nan 0.000 0.546 392 G N -1.489 107.415 108.800 0.173 0.000 2.349 392 G HA2 0.626 4.586 3.960 0.000 0.000 0.294 392 G HA3 0.626 4.586 3.960 0.000 0.000 0.294 392 G C -1.929 173.008 174.900 0.061 0.000 1.380 392 G CA -0.205 44.950 45.100 0.090 0.000 0.811 392 G HN 0.263 nan 8.290 nan 0.000 0.519 393 A N -0.699 122.138 122.820 0.028 0.000 2.606 393 A HA 0.931 5.251 4.320 0.000 0.000 0.293 393 A C -0.995 176.593 177.584 0.007 0.000 1.082 393 A CA -0.497 51.548 52.037 0.012 0.000 0.685 393 A CB 1.994 20.991 19.000 -0.005 0.000 1.284 393 A HN 0.773 nan 8.150 nan 0.000 0.408 394 Q N -0.452 119.349 119.800 0.001 0.000 2.379 394 Q HA 0.708 5.048 4.340 0.000 0.000 0.278 394 Q C -1.197 174.796 176.000 -0.011 0.000 1.068 394 Q CA -0.558 55.250 55.803 0.008 0.000 0.816 394 Q CB 2.753 31.507 28.738 0.025 0.000 1.387 394 Q HN 0.825 nan 8.270 nan 0.000 0.413 395 T N 1.322 115.867 114.554 -0.015 0.000 2.923 395 T HA 0.787 5.137 4.350 0.000 0.000 0.311 395 T C -2.084 172.584 174.700 -0.054 0.000 1.183 395 T CA -0.532 61.544 62.100 -0.041 0.000 1.020 395 T CB 0.907 69.753 68.868 -0.037 0.000 1.165 395 T HN 0.472 nan 8.240 nan 0.000 0.482 396 L N 1.344 122.507 121.223 -0.100 0.000 2.469 396 L HA 1.103 5.443 4.340 0.000 0.000 0.256 396 L C -0.170 176.617 176.870 -0.137 0.000 1.006 396 L CA -0.507 54.264 54.840 -0.114 0.000 0.832 396 L CB 1.604 43.577 42.059 -0.143 0.000 1.421 396 L HN 1.086 nan 8.230 nan 0.000 0.410 397 G N 0.468 109.199 108.800 -0.115 0.000 2.320 397 G HA2 0.228 4.188 3.960 0.000 0.000 0.297 397 G HA3 0.228 4.188 3.960 0.000 0.000 0.297 397 G C -0.517 174.333 174.900 -0.083 0.000 1.344 397 G CA -0.501 44.533 45.100 -0.110 0.000 0.851 397 G HN 0.661 nan 8.290 nan 0.000 0.567 398 R N -0.616 119.843 120.500 -0.069 0.000 2.161 398 R HA 0.229 4.569 4.340 0.000 0.000 0.213 398 R C 0.042 176.335 176.300 -0.011 0.000 1.055 398 R CA 1.260 57.336 56.100 -0.040 0.000 0.996 398 R CB 0.223 30.508 30.300 -0.025 0.000 0.901 398 R HN 0.541 nan 8.270 nan 0.000 0.456 399 D N -2.714 117.678 120.400 -0.015 0.000 2.599 399 D HA 0.265 4.905 4.640 0.000 0.000 0.252 399 D C -0.198 176.106 176.300 0.007 0.000 1.232 399 D CA 0.245 54.251 54.000 0.010 0.000 0.819 399 D CB 1.414 42.234 40.800 0.034 0.000 1.401 399 D HN 0.050 nan 8.370 nan 0.000 0.429 400 G N 0.271 109.088 108.800 0.028 0.000 2.225 400 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 400 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 400 G C 0.894 175.797 174.900 0.005 0.000 1.024 400 G CA 0.642 45.760 45.100 0.030 0.000 0.784 400 G HN 0.471 nan 8.290 nan 0.000 0.507 401 V N 0.811 120.723 119.914 -0.003 0.000 2.500 401 V HA -0.035 4.085 4.120 0.000 0.000 0.243 401 V C 2.715 178.802 176.094 -0.013 0.000 1.039 401 V CA 2.225 64.516 62.300 -0.015 0.000 1.053 401 V CB -0.119 31.692 31.823 -0.019 0.000 0.695 401 V HN 0.653 nan 8.190 nan 0.000 0.463 402 D N 1.048 121.445 120.400 -0.006 0.000 2.144 402 D HA -0.274 4.366 4.640 0.000 0.000 0.199 402 D C 1.940 178.226 176.300 -0.023 0.000 0.984 402 D CA 1.565 55.557 54.000 -0.012 0.000 0.834 402 D CB -0.330 40.468 40.800 -0.004 0.000 0.955 402 D HN 0.452 nan 8.370 nan 0.000 0.465 403 K N 0.366 120.758 120.400 -0.013 0.000 2.032 403 K HA -0.164 4.156 4.320 0.000 0.000 0.209 403 K C 1.036 177.619 176.600 -0.029 0.000 1.048 403 K CA 0.863 57.140 56.287 -0.017 0.000 0.927 403 K CB 0.152 32.654 32.500 0.003 0.000 0.712 403 K HN -0.076 nan 8.250 nan 0.000 0.441 407 V N 2.046 121.911 119.914 -0.082 0.000 2.287 407 V HA -0.193 3.927 4.120 0.000 0.000 0.248 407 V C 2.536 178.577 176.094 -0.089 0.000 1.053 407 V CA 1.713 63.965 62.300 -0.079 0.000 1.027 407 V CB -0.435 31.350 31.823 -0.064 0.000 0.646 407 V HN 0.205 nan 8.190 nan 0.000 0.447 408 I N 0.219 120.738 120.570 -0.086 0.000 2.252 408 I HA -0.197 3.973 4.170 0.000 0.000 0.245 408 I C 2.651 178.705 176.117 -0.105 0.000 1.102 408 I CA 1.340 62.587 61.300 -0.087 0.000 1.385 408 I CB -0.643 37.315 38.000 -0.071 0.000 1.064 408 I HN 0.269 nan 8.210 nan 0.000 0.414 409 A N 0.558 123.302 122.820 -0.126 0.000 1.908 409 A HA -0.238 4.082 4.320 0.000 0.000 0.218 409 A C 2.399 179.863 177.584 -0.201 0.000 1.181 409 A CA 2.623 54.556 52.037 -0.175 0.000 0.627 409 A CB -1.201 17.672 19.000 -0.211 0.000 0.818 409 A HN 0.403 nan 8.150 nan 0.000 0.445 410 T N 0.349 114.800 114.554 -0.171 0.000 2.684 410 T HA -0.060 4.290 4.350 0.000 0.000 0.267 410 T C 2.243 176.862 174.700 -0.134 0.000 1.036 410 T CA 1.759 63.765 62.100 -0.157 0.000 1.148 410 T CB -0.566 68.231 68.868 -0.118 0.000 0.863 410 T HN 0.643 nan 8.240 nan 0.000 0.436 411 A N 1.299 124.053 122.820 -0.110 0.000 1.892 411 A HA -0.099 4.221 4.320 0.000 0.000 0.218 411 A C 2.312 179.849 177.584 -0.079 0.000 1.188 411 A CA 1.564 53.548 52.037 -0.087 0.000 0.631 411 A CB -0.902 18.048 19.000 -0.084 0.000 0.822 411 A HN 0.540 nan 8.150 nan 0.000 0.447 412 I N -0.715 119.798 120.570 -0.095 0.000 2.179 412 I HA -0.267 3.903 4.170 0.000 0.000 0.242 412 I C 2.449 178.496 176.117 -0.117 0.000 1.088 412 I CA 1.640 62.903 61.300 -0.062 0.000 1.357 412 I CB -0.316 37.644 38.000 -0.066 0.000 1.051 412 I HN 0.279 nan 8.210 nan 0.000 0.409 413 K N 0.804 121.007 120.400 -0.328 0.000 2.211 413 K HA -0.046 4.274 4.320 0.000 0.000 0.203 413 K C 1.881 178.396 176.600 -0.140 0.000 1.050 413 K CA 1.227 57.201 56.287 -0.521 0.000 0.945 413 K CB -0.099 32.062 32.500 -0.565 0.000 0.732 413 K HN 0.299 nan 8.250 nan 0.000 0.451 414 A N 1.235 124.007 122.820 -0.079 0.000 2.238 414 A HA -0.009 4.312 4.320 0.000 0.000 0.208 414 A C -0.111 177.490 177.584 0.029 0.000 1.177 414 A CA 0.194 52.221 52.037 -0.015 0.000 0.804 414 A CB -0.429 18.550 19.000 -0.036 0.000 0.823 414 A HN 0.495 nan 8.150 nan 0.000 0.482 415 N N -1.227 117.514 118.700 0.070 0.000 2.735 415 N HA -0.141 4.599 4.740 0.000 0.000 0.248 415 N C -0.479 175.046 175.510 0.024 0.000 1.083 415 N CA 0.735 53.835 53.050 0.084 0.000 0.703 415 N CB -1.746 36.796 38.487 0.092 0.000 1.005 415 N HN 0.555 nan 8.380 nan 0.000 0.550 416 L N -0.004 121.217 121.223 -0.003 0.000 2.436 416 L HA 0.389 4.729 4.340 0.000 0.000 0.265 416 L C 1.491 178.337 176.870 -0.040 0.000 1.168 416 L CA -0.199 54.623 54.840 -0.029 0.000 0.815 416 L CB 0.669 42.699 42.059 -0.048 0.000 1.109 416 L HN 0.304 nan 8.230 nan 0.000 0.462 417 T N -2.275 112.246 114.554 -0.056 0.000 2.923 417 T HA 0.284 4.634 4.350 0.000 0.000 0.281 417 T C 1.197 175.828 174.700 -0.115 0.000 0.995 417 T CA -0.361 61.695 62.100 -0.074 0.000 0.985 417 T CB 1.563 70.396 68.868 -0.059 0.000 1.114 417 T HN 0.413 nan 8.240 nan 0.000 0.548 418 V N -0.094 119.723 119.914 -0.162 0.000 2.688 418 V HA -0.046 4.074 4.120 0.000 0.000 0.256 418 V C 2.250 178.217 176.094 -0.213 0.000 1.084 418 V CA 1.323 63.475 62.300 -0.248 0.000 1.103 418 V CB -1.494 30.053 31.823 -0.459 0.000 0.688 418 V HN 0.800 nan 8.190 nan 0.000 0.480 419 L N 0.008 121.141 121.223 -0.150 0.000 2.291 419 L HA -0.019 4.322 4.340 0.000 0.000 0.214 419 L C 2.230 179.032 176.870 -0.113 0.000 1.120 419 L CA 1.319 56.092 54.840 -0.112 0.000 0.799 419 L CB -0.606 41.416 42.059 -0.061 0.000 0.925 419 L HN 0.334 nan 8.230 nan 0.000 0.446 420 D N -0.222 120.110 120.400 -0.113 0.000 2.305 420 D HA -0.005 4.635 4.640 0.000 0.000 0.206 420 D C 2.376 178.594 176.300 -0.137 0.000 0.974 420 D CA 0.529 54.468 54.000 -0.102 0.000 0.871 420 D CB 0.346 41.100 40.800 -0.076 0.000 0.947 420 D HN 0.291 nan 8.370 nan 0.000 0.516 421 L N 1.046 122.164 121.223 -0.175 0.000 2.046 421 L HA -0.121 4.219 4.340 0.000 0.000 0.208 421 L C -0.553 176.157 176.870 -0.268 0.000 1.077 421 L CA 1.322 56.043 54.840 -0.198 0.000 0.747 421 L CB -1.585 40.350 42.059 -0.207 0.000 0.896 421 L HN -0.007 nan 8.230 nan 0.000 0.432 422 P HA -0.144 nan 4.420 nan 0.000 0.228 422 P C 0.622 177.750 177.300 -0.286 0.000 1.151 422 P CA 1.273 64.007 63.100 -0.610 0.000 0.770 422 P CB 0.009 31.124 31.700 -0.975 0.000 0.786 423 D N -1.609 118.686 120.400 -0.174 0.000 2.349 423 D HA 0.070 4.710 4.640 0.000 0.000 0.214 423 D C 0.194 176.453 176.300 -0.069 0.000 1.063 423 D CA 0.036 53.983 54.000 -0.088 0.000 0.847 423 D CB -0.316 40.447 40.800 -0.062 0.000 0.933 423 D HN 0.063 nan 8.370 nan 0.000 0.513 424 L N 1.805 122.975 121.223 -0.088 0.000 2.385 424 L HA 0.170 4.510 4.340 0.000 0.000 0.281 424 L C 0.574 177.418 176.870 -0.043 0.000 1.106 424 L CA -0.010 54.791 54.840 -0.065 0.000 0.856 424 L CB 0.552 42.565 42.059 -0.076 0.000 1.186 424 L HN 0.019 nan 8.230 nan 0.000 0.453 425 E N 5.276 125.461 120.200 -0.026 0.000 1.893 425 E HA 0.295 4.645 4.350 0.000 0.000 0.269 425 E C -0.724 175.875 176.600 -0.002 0.000 1.129 425 E CA -0.389 56.007 56.400 -0.006 0.000 0.904 425 E CB 0.397 30.097 29.700 -0.000 0.000 1.077 425 E HN 0.495 nan 8.360 nan 0.000 0.407 426 L N 2.283 123.510 121.223 0.006 0.000 2.387 426 L HA 0.353 4.693 4.340 0.000 0.000 0.266 426 L C 0.505 177.402 176.870 0.045 0.000 1.059 426 L CA -1.118 53.729 54.840 0.012 0.000 0.801 426 L CB 1.456 43.519 42.059 0.007 0.000 1.223 426 L HN 0.424 nan 8.230 nan 0.000 0.456 427 S N -0.123 115.596 115.700 0.032 0.000 2.533 427 S HA 0.176 4.646 4.470 0.000 0.000 0.282 427 S C -0.826 173.859 174.600 0.142 0.000 1.304 427 S CA -0.394 57.831 58.200 0.043 0.000 1.063 427 S CB 0.028 63.204 63.200 -0.040 0.000 0.881 427 S HN 0.507 nan 8.310 nan 0.000 0.493 428 Y N 2.128 122.440 120.300 0.021 0.000 2.328 428 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 428 Y C -0.392 175.544 175.900 0.060 0.000 0.960 428 Y CA -0.714 57.414 58.100 0.045 0.000 1.134 428 Y CB 0.728 39.213 38.460 0.043 0.000 1.166 428 Y HN 1.043 nan 8.280 nan 0.000 0.464 429 A N 6.771 129.281 122.820 -0.518 0.000 2.549 429 A HA 0.537 4.858 4.320 0.000 0.000 0.297 429 A C -2.574 174.625 177.584 -0.640 0.000 1.061 429 A CA -1.876 49.743 52.037 -0.697 0.000 0.690 429 A CB 1.529 20.420 19.000 -0.182 0.000 1.287 429 A HN 0.552 nan 8.150 nan 0.000 0.402 430 P HA -0.156 nan 4.420 nan 0.000 0.218 430 P C -1.519 175.273 177.300 -0.846 0.000 1.154 430 P CA 2.092 64.912 63.100 -0.467 0.000 0.872 430 P CB -0.662 30.868 31.700 -0.282 0.000 0.790 431 P HA -0.090 nan 4.420 nan 0.000 0.230 431 P C 0.607 177.233 177.300 -1.124 0.000 1.158 431 P CA 1.399 63.482 63.100 -1.695 0.000 0.769 431 P CB -0.357 30.319 31.700 -1.706 0.000 0.807 432 Y N -2.559 117.566 120.300 -0.292 0.000 2.526 432 Y HA 0.389 4.939 4.550 0.000 0.000 0.265 432 Y C 1.344 177.279 175.900 0.060 0.000 1.092 432 Y CA 0.036 58.090 58.100 -0.076 0.000 1.277 432 Y CB 0.419 38.826 38.460 -0.089 0.000 1.228 432 Y HN -0.145 nan 8.280 nan 0.000 0.507 433 S N -1.588 114.258 115.700 0.243 0.000 2.694 433 S HA 0.695 5.165 4.470 0.000 0.000 0.273 433 S C -1.279 173.533 174.600 0.353 0.000 1.180 433 S CA -0.543 57.820 58.200 0.272 0.000 0.864 433 S CB 0.677 64.035 63.200 0.264 0.000 1.198 433 S HN -0.071 nan 8.310 nan 0.000 0.499 434 S N 0.524 116.326 115.700 0.172 0.000 2.638 434 S HA 0.732 5.202 4.470 0.000 0.000 0.302 434 S C 1.247 175.544 174.600 -0.505 0.000 1.096 434 S CA -0.159 57.988 58.200 -0.088 0.000 0.953 434 S CB 1.314 64.485 63.200 -0.048 0.000 1.107 434 S HN 1.111 nan 8.310 nan 0.000 0.503 435 A N 1.226 123.520 122.820 -0.877 0.000 1.927 435 A HA -0.121 4.199 4.320 0.000 0.000 0.220 435 A C 0.582 178.016 177.584 -0.251 0.000 1.185 435 A CA 1.529 53.153 52.037 -0.689 0.000 0.639 435 A CB -0.446 18.293 19.000 -0.436 0.000 0.820 435 A HN 0.682 nan 8.150 nan 0.000 0.451 436 K N 0.815 121.135 120.400 -0.133 0.000 2.334 436 K HA 0.330 4.650 4.320 0.000 0.000 0.265 436 K C -1.224 175.371 176.600 -0.009 0.000 1.039 436 K CA -0.445 55.835 56.287 -0.011 0.000 0.920 436 K CB 1.280 33.830 32.500 0.084 0.000 1.160 436 K HN 0.379 nan 8.250 nan 0.000 0.451 437 D N 2.994 123.392 120.400 -0.003 0.000 2.400 437 D HA -0.007 4.633 4.640 0.000 0.000 0.238 437 D C -1.445 174.857 176.300 0.004 0.000 1.157 437 D CA -1.428 52.576 54.000 0.008 0.000 0.889 437 D CB 0.901 41.706 40.800 0.009 0.000 1.199 437 D HN 0.181 nan 8.370 nan 0.000 0.436 438 P HA -0.217 nan 4.420 nan 0.000 0.218 438 P C 1.158 178.444 177.300 -0.024 0.000 1.152 438 P CA 0.777 63.874 63.100 -0.006 0.000 0.857 438 P CB 0.165 31.859 31.700 -0.011 0.000 0.787 439 V N -1.302 118.589 119.914 -0.038 0.000 2.379 439 V HA -0.176 3.944 4.120 0.000 0.000 0.245 439 V C 1.188 177.216 176.094 -0.111 0.000 1.044 439 V CA 1.280 63.539 62.300 -0.068 0.000 1.036 439 V CB -1.272 30.511 31.823 -0.067 0.000 0.664 439 V HN 0.202 nan 8.190 nan 0.000 0.453 443 G N -0.211 108.468 108.800 -0.202 0.000 2.446 443 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 443 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 443 G C 1.143 175.877 174.900 -0.275 0.000 1.168 443 G CA 1.945 46.868 45.100 -0.295 0.000 0.771 443 G HN 0.567 nan 8.290 nan 0.000 0.551 444 Y N 1.274 121.500 120.300 -0.125 0.000 2.145 444 Y HA 0.053 4.603 4.550 0.000 0.000 0.286 444 Y C 3.184 178.980 175.900 -0.172 0.000 1.145 444 Y CA 0.629 58.651 58.100 -0.129 0.000 1.148 444 Y CB -0.849 37.544 38.460 -0.112 0.000 0.981 444 Y HN 0.263 nan 8.280 nan 0.000 0.507 445 A N 0.064 122.871 122.820 -0.021 0.000 1.883 445 A HA -0.172 4.148 4.320 0.000 0.000 0.217 445 A C 2.477 180.000 177.584 -0.101 0.000 1.186 445 A CA 2.178 54.150 52.037 -0.108 0.000 0.624 445 A CB -1.303 17.661 19.000 -0.059 0.000 0.822 445 A HN 0.410 nan 8.150 nan 0.000 0.444 446 A N -0.741 121.960 122.820 -0.199 0.000 1.898 446 A HA -0.041 4.280 4.320 0.000 0.000 0.216 446 A C 2.426 179.817 177.584 -0.322 0.000 1.181 446 A CA 1.983 53.737 52.037 -0.473 0.000 0.620 446 A CB -0.849 17.574 19.000 -0.961 0.000 0.819 446 A HN 0.455 nan 8.150 nan 0.000 0.442 447 S N 0.754 116.338 115.700 -0.194 0.000 2.382 447 S HA -0.152 4.318 4.470 0.000 0.000 0.228 447 S C 1.825 176.476 174.600 0.086 0.000 1.027 447 S CA 1.262 59.429 58.200 -0.055 0.000 0.991 447 S CB -0.452 62.744 63.200 -0.007 0.000 0.823 447 S HN 0.654 nan 8.310 nan 0.000 0.469 448 N N 1.328 120.084 118.700 0.093 0.000 2.223 448 N HA 0.034 4.774 4.740 0.000 0.000 0.185 448 N C 1.602 177.245 175.510 0.221 0.000 1.016 448 N CA 0.889 54.077 53.050 0.230 0.000 0.863 448 N CB -0.286 38.237 38.487 0.060 0.000 0.983 448 N HN 0.405 nan 8.380 nan 0.000 0.429 449 I N 0.314 120.975 120.570 0.151 0.000 2.233 449 I HA -0.163 4.008 4.170 0.000 0.000 0.243 449 I C 2.056 178.275 176.117 0.171 0.000 1.093 449 I CA 0.524 61.938 61.300 0.189 0.000 1.380 449 I CB -0.089 38.089 38.000 0.296 0.000 1.067 449 I HN -0.137 nan 8.210 nan 0.000 0.413 450 V N 0.611 120.624 119.914 0.164 0.000 2.392 450 V HA -0.293 3.827 4.120 0.000 0.000 0.249 450 V C 1.567 177.693 176.094 0.054 0.000 1.059 450 V CA 1.872 64.246 62.300 0.124 0.000 1.051 450 V CB -0.610 31.258 31.823 0.075 0.000 0.658 450 V HN 0.430 nan 8.190 nan 0.000 0.455 451 D N -0.506 119.924 120.400 0.051 0.000 2.339 451 D HA 0.166 4.807 4.640 0.000 0.000 0.217 451 D C 1.748 177.868 176.300 -0.300 0.000 1.050 451 D CA 1.051 55.009 54.000 -0.070 0.000 0.856 451 D CB 0.634 41.483 40.800 0.080 0.000 0.922 451 D HN 0.540 nan 8.370 nan 0.000 0.518 452 G N 0.980 109.697 108.800 -0.139 0.000 2.136 452 G HA2 -0.322 3.638 3.960 0.000 0.000 0.242 452 G HA3 -0.322 3.638 3.960 0.000 0.000 0.242 452 G C 0.683 175.482 174.900 -0.170 0.000 0.989 452 G CA -0.010 45.000 45.100 -0.150 0.000 0.682 452 G HN 0.276 nan 8.290 nan 0.000 0.522 453 F N -0.578 119.428 119.950 0.094 0.000 2.456 453 F HA 0.465 4.992 4.527 0.000 0.000 0.298 453 F C 1.485 177.383 175.800 0.164 0.000 1.104 453 F CA 1.105 59.180 58.000 0.125 0.000 1.435 453 F CB 0.439 39.534 39.000 0.158 0.000 1.078 453 F HN 0.237 nan 8.300 nan 0.000 0.546 454 V N -0.571 119.526 119.914 0.304 0.000 2.932 454 V HA 0.386 4.506 4.120 0.000 0.000 0.307 454 V C -1.699 174.495 176.094 0.167 0.000 1.147 454 V CA -0.809 61.647 62.300 0.261 0.000 0.951 454 V CB 2.232 34.279 31.823 0.374 0.000 1.031 454 V HN -0.152 nan 8.190 nan 0.000 0.426 455 D N 2.670 123.147 120.400 0.129 0.000 2.256 455 D HA 0.779 5.419 4.640 0.000 0.000 0.246 455 D C -0.285 176.080 176.300 0.108 0.000 1.042 455 D CA 0.223 54.281 54.000 0.097 0.000 0.841 455 D CB 2.219 43.053 40.800 0.058 0.000 1.223 455 D HN 0.859 nan 8.370 nan 0.000 0.470 456 T N -0.849 113.772 114.554 0.111 0.000 2.907 456 T HA 0.757 5.107 4.350 0.000 0.000 0.290 456 T C -0.177 174.589 174.700 0.110 0.000 1.066 456 T CA -0.796 61.380 62.100 0.125 0.000 1.012 456 T CB 1.193 70.147 68.868 0.143 0.000 1.184 456 T HN 0.299 nan 8.240 nan 0.000 0.522 457 V N -1.367 118.617 119.914 0.117 0.000 3.001 457 V HA 0.729 4.849 4.120 0.000 0.000 0.314 457 V C -0.883 175.209 176.094 -0.003 0.000 1.099 457 V CA -1.142 61.189 62.300 0.052 0.000 0.989 457 V CB 1.872 33.749 31.823 0.089 0.000 1.040 457 V HN 0.958 nan 8.190 nan 0.000 0.434 458 Q N 1.936 121.631 119.800 -0.174 0.000 2.193 458 Q HA 0.276 4.616 4.340 0.000 0.000 0.246 458 Q C 1.127 176.929 176.000 -0.330 0.000 0.959 458 Q CA -0.347 55.277 55.803 -0.297 0.000 0.904 458 Q CB 1.435 29.770 28.738 -0.673 0.000 1.238 458 Q HN 1.087 nan 8.270 nan 0.000 0.469 459 W N 1.676 122.907 121.300 -0.115 0.000 2.350 459 W HA -0.220 4.440 4.660 0.000 0.000 0.289 459 W C 1.009 177.569 176.519 0.069 0.000 1.215 459 W CA 1.759 59.140 57.345 0.060 0.000 1.236 459 W CB -0.852 28.646 29.460 0.063 0.000 1.130 459 W HN 0.842 nan 8.180 nan 0.000 0.541 460 H N -0.526 118.028 119.070 -0.861 0.000 2.547 460 H HA 0.256 4.812 4.556 0.000 0.000 0.266 460 H C 1.288 176.417 175.328 -0.332 0.000 0.988 460 H CA 1.149 56.725 56.048 -0.788 0.000 1.147 460 H CB -0.626 28.313 29.762 -1.371 0.000 1.365 460 H HN 0.294 nan 8.280 nan 0.000 0.589 461 E N -0.289 119.702 120.200 -0.348 0.000 2.330 461 E HA 0.067 4.417 4.350 0.000 0.000 0.200 461 E C 1.317 177.839 176.600 -0.130 0.000 0.922 461 E CA 0.213 56.499 56.400 -0.191 0.000 0.935 461 E CB 0.204 29.761 29.700 -0.239 0.000 0.917 461 E HN 0.284 nan 8.360 nan 0.000 0.491 462 I N 2.615 123.127 120.570 -0.096 0.000 2.163 462 I HA -0.262 3.908 4.170 0.000 0.000 0.243 462 I C 1.550 177.602 176.117 -0.107 0.000 1.085 462 I CA 1.674 62.898 61.300 -0.128 0.000 1.347 462 I CB -0.145 37.789 38.000 -0.110 0.000 1.044 462 I HN -0.004 nan 8.210 nan 0.000 0.408 463 D N 0.023 120.430 120.400 0.013 0.000 2.123 463 D HA -0.238 4.403 4.640 0.000 0.000 0.196 463 D C 2.288 178.572 176.300 -0.027 0.000 0.992 463 D CA 1.190 55.205 54.000 0.024 0.000 0.833 463 D CB -0.309 40.565 40.800 0.123 0.000 0.954 463 D HN 0.374 nan 8.370 nan 0.000 0.455 464 R N 0.467 120.947 120.500 -0.034 0.000 2.096 464 R HA -0.071 4.269 4.340 0.000 0.000 0.235 464 R C 2.526 178.773 176.300 -0.087 0.000 1.127 464 R CA 0.659 56.731 56.100 -0.047 0.000 0.968 464 R CB -0.188 30.087 30.300 -0.042 0.000 0.861 464 R HN 0.150 nan 8.270 nan 0.000 0.440 465 I N 0.063 120.539 120.570 -0.156 0.000 2.226 465 I HA -0.268 3.902 4.170 0.000 0.000 0.245 465 I C 2.190 178.184 176.117 -0.205 0.000 1.100 465 I CA 1.005 62.157 61.300 -0.248 0.000 1.374 465 I CB -0.138 37.540 38.000 -0.537 0.000 1.057 465 I HN 0.024 nan 8.210 nan 0.000 0.413 466 V N 0.787 120.593 119.914 -0.181 0.000 2.343 466 V HA -0.276 3.844 4.120 0.000 0.000 0.247 466 V C 2.273 178.333 176.094 -0.056 0.000 1.051 466 V CA 1.951 64.183 62.300 -0.113 0.000 1.036 466 V CB -0.728 31.030 31.823 -0.107 0.000 0.654 466 V HN 0.456 nan 8.190 nan 0.000 0.451 467 E N 0.498 120.671 120.200 -0.045 0.000 2.209 467 E HA -0.167 4.183 4.350 0.000 0.000 0.196 467 E C 1.027 177.619 176.600 -0.013 0.000 0.993 467 E CA 1.091 57.478 56.400 -0.021 0.000 0.819 467 E CB -0.176 29.515 29.700 -0.015 0.000 0.745 467 E HN 0.583 nan 8.360 nan 0.000 0.477 468 N N -0.136 118.551 118.700 -0.022 0.000 2.376 468 N HA 0.092 4.832 4.740 0.000 0.000 0.249 468 N C 0.278 175.797 175.510 0.015 0.000 1.140 468 N CA 0.637 53.684 53.050 -0.006 0.000 0.870 468 N CB 1.345 39.824 38.487 -0.013 0.000 1.124 468 N HN 0.230 nan 8.380 nan 0.000 0.505 469 G N -0.049 108.766 108.800 0.025 0.000 2.137 469 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 469 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 469 G C 0.450 175.416 174.900 0.110 0.000 1.002 469 G CA -0.090 45.048 45.100 0.064 0.000 0.702 469 G HN 0.541 nan 8.290 nan 0.000 0.515 470 G N -0.727 108.121 108.800 0.080 0.000 2.432 470 G HA2 0.483 4.443 3.960 0.000 0.000 0.257 470 G HA3 0.483 4.443 3.960 0.000 0.000 0.257 470 G C -0.436 174.599 174.900 0.225 0.000 1.238 470 G CA -0.488 44.716 45.100 0.174 0.000 0.838 470 G HN 0.601 nan 8.290 nan 0.000 0.547 471 Y N 2.725 123.149 120.300 0.208 0.000 2.367 471 Y HA 0.463 5.014 4.550 0.000 0.000 0.342 471 Y C -0.411 175.584 175.900 0.159 0.000 0.979 471 Y CA -1.038 57.140 58.100 0.130 0.000 1.161 471 Y CB 1.436 39.951 38.460 0.092 0.000 1.155 471 Y HN 0.403 nan 8.280 nan 0.000 0.503 472 L N 8.273 129.363 121.223 -0.222 0.000 2.276 472 L HA 0.531 4.871 4.340 0.000 0.000 0.286 472 L C -1.259 175.473 176.870 -0.231 0.000 1.024 472 L CA -0.427 54.341 54.840 -0.119 0.000 0.826 472 L CB 0.360 42.348 42.059 -0.117 0.000 1.211 472 L HN 0.531 nan 8.230 nan 0.000 0.422 473 I N 4.173 124.688 120.570 -0.091 0.000 2.321 473 I HA 0.262 4.432 4.170 0.000 0.000 0.291 473 I C -0.504 175.581 176.117 -0.052 0.000 0.998 473 I CA -0.627 60.625 61.300 -0.080 0.000 1.227 473 I CB 1.464 39.463 38.000 -0.002 0.000 1.368 473 I HN 0.537 nan 8.210 nan 0.000 0.466 474 D N 6.251 126.607 120.400 -0.072 0.000 2.313 474 D HA 0.189 4.829 4.640 0.000 0.000 0.239 474 D C 0.565 176.839 176.300 -0.042 0.000 1.142 474 D CA -0.433 53.531 54.000 -0.059 0.000 0.847 474 D CB 1.704 42.446 40.800 -0.096 0.000 1.082 474 D HN 0.350 nan 8.370 nan 0.000 0.480 475 V N 1.856 121.758 119.914 -0.021 0.000 3.444 475 V HA 0.369 4.489 4.120 0.000 0.000 0.308 475 V C 0.801 176.888 176.094 -0.011 0.000 1.371 475 V CA -0.461 61.829 62.300 -0.016 0.000 1.141 475 V CB -0.838 30.979 31.823 -0.011 0.000 1.037 475 V HN 0.286 nan 8.190 nan 0.000 0.433 476 R N 1.722 122.213 120.500 -0.016 0.000 2.694 476 R HA 0.288 4.628 4.340 0.000 0.000 0.268 476 R C 0.110 176.399 176.300 -0.018 0.000 1.061 476 R CA -0.073 56.020 56.100 -0.012 0.000 1.133 476 R CB 0.583 30.867 30.300 -0.027 0.000 1.020 476 R HN 0.599 nan 8.270 nan 0.000 0.475 477 E N 3.046 123.241 120.200 -0.008 0.000 2.415 477 E HA -0.035 4.315 4.350 0.000 0.000 0.262 477 E C -1.711 174.880 176.600 -0.016 0.000 1.038 477 E CA -1.279 55.116 56.400 -0.009 0.000 0.921 477 E CB 0.285 29.985 29.700 -0.000 0.000 0.950 477 E HN 0.333 nan 8.360 nan 0.000 0.438 478 P HA -0.238 nan 4.420 nan 0.000 0.216 478 P C 0.727 178.018 177.300 -0.015 0.000 1.150 478 P CA 1.650 64.738 63.100 -0.020 0.000 0.843 478 P CB -0.010 31.682 31.700 -0.014 0.000 0.787 479 N N -0.116 118.580 118.700 -0.006 0.000 2.348 479 N HA -0.192 4.548 4.740 0.000 0.000 0.185 479 N C 1.272 176.784 175.510 0.003 0.000 1.019 479 N CA 1.357 54.408 53.050 0.001 0.000 0.880 479 N CB -1.231 37.260 38.487 0.006 0.000 0.965 479 N HN 0.259 nan 8.380 nan 0.000 0.437 480 E N -0.255 119.943 120.200 -0.002 0.000 2.481 480 E HA 0.103 4.454 4.350 0.000 0.000 0.195 480 E C 0.936 177.521 176.600 -0.025 0.000 1.047 480 E CA 0.081 56.482 56.400 0.002 0.000 0.867 480 E CB 0.009 29.712 29.700 0.007 0.000 0.858 480 E HN 0.480 nan 8.360 nan 0.000 0.513 481 L N 0.893 122.088 121.223 -0.047 0.000 2.650 481 L HA 0.000 4.340 4.340 0.000 0.000 0.235 481 L C 1.790 178.633 176.870 -0.045 0.000 1.149 481 L CA 0.235 55.019 54.840 -0.094 0.000 0.887 481 L CB -0.265 41.741 42.059 -0.088 0.000 1.021 481 L HN 0.037 nan 8.230 nan 0.000 0.441 482 K N 0.948 121.351 120.400 0.005 0.000 2.034 482 K HA -0.228 4.092 4.320 0.000 0.000 0.214 482 K C 1.842 178.511 176.600 0.115 0.000 1.051 482 K CA 1.644 57.961 56.287 0.050 0.000 0.931 482 K CB -0.161 32.370 32.500 0.052 0.000 0.715 482 K HN 0.441 nan 8.250 nan 0.000 0.446 483 Q N 0.441 120.324 119.800 0.139 0.000 2.365 483 Q HA 0.154 4.494 4.340 0.000 0.000 0.203 483 Q C 0.567 176.763 176.000 0.327 0.000 0.929 483 Q CA 0.757 56.731 55.803 0.286 0.000 0.948 483 Q CB 0.761 29.696 28.738 0.328 0.000 1.043 483 Q HN 0.315 nan 8.270 nan 0.000 0.505 487 K N 3.831 124.201 120.400 -0.049 0.000 2.504 487 K HA 0.231 4.551 4.320 0.000 0.000 0.278 487 K C 1.086 177.640 176.600 -0.076 0.000 1.025 487 K CA 1.790 58.050 56.287 -0.045 0.000 1.093 487 K CB 0.217 32.717 32.500 -0.000 0.000 0.873 487 K HN 0.996 nan 8.250 nan 0.000 0.483 488 G N 2.163 110.914 108.800 -0.082 0.000 2.195 488 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 488 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 488 G C -0.006 174.802 174.900 -0.153 0.000 0.990 488 G CA 0.066 45.105 45.100 -0.103 0.000 0.639 488 G HN 0.627 nan 8.290 nan 0.000 0.514 489 S N 0.082 115.693 115.700 -0.148 0.000 2.560 489 S HA 0.537 5.007 4.470 0.000 0.000 0.284 489 S C 0.245 174.742 174.600 -0.172 0.000 1.327 489 S CA 0.374 58.473 58.200 -0.168 0.000 1.055 489 S CB 0.740 63.848 63.200 -0.154 0.000 0.868 489 S HN 0.403 nan 8.310 nan 0.000 0.506 490 I N 3.536 123.984 120.570 -0.204 0.000 2.410 490 I HA 0.241 4.411 4.170 0.000 0.000 0.286 490 I C 0.270 176.322 176.117 -0.109 0.000 1.009 490 I CA -0.178 61.023 61.300 -0.164 0.000 1.111 490 I CB 1.404 39.255 38.000 -0.247 0.000 1.262 490 I HN 0.561 nan 8.210 nan 0.000 0.443 491 N N 7.948 126.603 118.700 -0.075 0.000 2.430 491 N HA 0.405 5.145 4.740 0.000 0.000 0.265 491 N C -1.079 174.411 175.510 -0.033 0.000 1.100 491 N CA -0.073 52.942 53.050 -0.058 0.000 0.961 491 N CB 0.694 39.147 38.487 -0.057 0.000 1.075 491 N HN 0.493 nan 8.380 nan 0.000 0.478 492 I N 4.978 125.531 120.570 -0.028 0.000 2.542 492 I HA 0.262 4.432 4.170 0.000 0.000 0.278 492 I C -2.425 173.680 176.117 -0.020 0.000 1.069 492 I CA -1.992 59.298 61.300 -0.016 0.000 1.100 492 I CB 1.997 39.993 38.000 -0.005 0.000 1.204 492 I HN 0.320 nan 8.210 nan 0.000 0.470 493 P HA -0.022 nan 4.420 nan 0.000 0.266 493 P C 0.820 178.110 177.300 -0.017 0.000 1.195 493 P CA -0.255 62.835 63.100 -0.017 0.000 0.768 493 P CB 0.849 32.541 31.700 -0.013 0.000 0.838 494 L N 3.243 124.457 121.223 -0.015 0.000 2.089 494 L HA -0.224 4.116 4.340 0.000 0.000 0.213 494 L C 1.324 178.182 176.870 -0.021 0.000 1.079 494 L CA 2.102 56.930 54.840 -0.020 0.000 0.758 494 L CB -0.911 41.139 42.059 -0.015 0.000 0.891 494 L HN 0.317 nan 8.230 nan 0.000 0.433 495 D N -1.004 119.387 120.400 -0.015 0.000 2.317 495 D HA -0.093 4.547 4.640 0.000 0.000 0.211 495 D C 1.847 178.139 176.300 -0.013 0.000 0.966 495 D CA 0.551 54.542 54.000 -0.014 0.000 0.876 495 D CB 0.156 40.951 40.800 -0.009 0.000 0.927 495 D HN 0.500 nan 8.370 nan 0.000 0.519 496 E N 0.329 120.521 120.200 -0.014 0.000 2.340 496 E HA -0.018 4.332 4.350 0.000 0.000 0.194 496 E C 2.010 178.600 176.600 -0.016 0.000 0.996 496 E CA -0.166 56.227 56.400 -0.012 0.000 0.869 496 E CB 0.225 29.920 29.700 -0.009 0.000 0.835 496 E HN 0.157 nan 8.360 nan 0.000 0.493 497 L N 1.702 122.911 121.223 -0.023 0.000 2.043 497 L HA -0.183 4.157 4.340 0.000 0.000 0.212 497 L C 2.389 179.239 176.870 -0.033 0.000 1.075 497 L CA 1.839 56.659 54.840 -0.033 0.000 0.752 497 L CB -0.347 41.684 42.059 -0.047 0.000 0.891 497 L HN -0.046 nan 8.230 nan 0.000 0.432 498 R N -0.900 119.584 120.500 -0.027 0.000 2.115 498 R HA -0.146 4.194 4.340 0.000 0.000 0.230 498 R C 1.635 177.929 176.300 -0.009 0.000 1.111 498 R CA 1.649 57.737 56.100 -0.020 0.000 0.976 498 R CB -0.143 30.146 30.300 -0.018 0.000 0.870 498 R HN 0.418 nan 8.270 nan 0.000 0.445 499 D N -0.460 119.935 120.400 -0.008 0.000 2.277 499 D HA -0.040 4.600 4.640 0.000 0.000 0.208 499 D C 0.843 177.143 176.300 -0.000 0.000 0.962 499 D CA 0.936 54.934 54.000 -0.003 0.000 0.865 499 D CB 0.210 41.008 40.800 -0.003 0.000 0.939 499 D HN 0.110 nan 8.370 nan 0.000 0.510 500 R N 0.233 120.730 120.500 -0.005 0.000 2.515 500 R HA 0.270 4.610 4.340 0.000 0.000 0.294 500 R C 1.482 177.780 176.300 -0.004 0.000 1.021 500 R CA -0.190 55.909 56.100 -0.002 0.000 1.081 500 R CB 0.248 30.547 30.300 -0.002 0.000 1.263 500 R HN 0.163 nan 8.270 nan 0.000 0.557 501 L N 0.991 122.213 121.223 -0.002 0.000 2.081 501 L HA -0.232 4.109 4.340 0.000 0.000 0.212 501 L C 1.329 178.222 176.870 0.038 0.000 1.080 501 L CA 1.797 56.640 54.840 0.004 0.000 0.754 501 L CB -0.159 41.926 42.059 0.043 0.000 0.893 501 L HN 0.360 nan 8.230 nan 0.000 0.433 502 E N -0.442 119.780 120.200 0.038 0.000 2.501 502 E HA -0.222 4.129 4.350 0.000 0.000 0.203 502 E C 1.503 178.119 176.600 0.026 0.000 1.072 502 E CA 0.597 57.020 56.400 0.039 0.000 0.885 502 E CB 0.028 29.743 29.700 0.024 0.000 0.813 502 E HN 0.587 nan 8.360 nan 0.000 0.556 503 E N 0.077 120.287 120.200 0.017 0.000 2.415 503 E HA 0.026 4.376 4.350 0.000 0.000 0.197 503 E C -0.153 176.438 176.600 -0.015 0.000 1.007 503 E CA -0.050 56.358 56.400 0.013 0.000 0.890 503 E CB 0.815 30.533 29.700 0.031 0.000 0.891 503 E HN -0.017 nan 8.360 nan 0.000 0.496 504 V N 4.535 124.429 119.914 -0.033 0.000 2.432 504 V HA 0.138 4.258 4.120 0.000 0.000 0.271 504 V C -2.078 173.997 176.094 -0.032 0.000 1.046 504 V CA -1.673 60.564 62.300 -0.105 0.000 0.945 504 V CB 0.432 32.092 31.823 -0.273 0.000 0.992 504 V HN 0.041 nan 8.190 nan 0.000 0.471 505 P HA 0.147 nan 4.420 nan 0.000 0.271 505 P C 0.579 177.914 177.300 0.059 0.000 1.220 505 P CA -0.022 63.002 63.100 -0.127 0.000 0.768 505 P CB 1.453 32.960 31.700 -0.321 0.000 0.848 506 V N 1.722 121.655 119.914 0.032 0.000 3.406 506 V HA -0.067 4.053 4.120 0.000 0.000 0.263 506 V C 1.653 177.709 176.094 -0.062 0.000 1.172 506 V CA 1.486 63.749 62.300 -0.062 0.000 1.140 506 V CB -1.061 30.623 31.823 -0.231 0.000 0.784 506 V HN 0.579 nan 8.190 nan 0.000 0.467 507 D N -0.328 120.048 120.400 -0.039 0.000 2.340 507 D HA 0.046 4.687 4.640 0.000 0.000 0.217 507 D C 0.494 176.790 176.300 -0.005 0.000 1.081 507 D CA 0.013 53.995 54.000 -0.030 0.000 0.842 507 D CB 0.450 41.232 40.800 -0.029 0.000 0.934 507 D HN 0.365 nan 8.370 nan 0.000 0.511 508 K N 0.505 120.910 120.400 0.008 0.000 2.340 508 K HA 0.286 4.606 4.320 0.000 0.000 0.244 508 K C -1.140 175.500 176.600 0.065 0.000 0.973 508 K CA -0.872 55.439 56.287 0.041 0.000 0.828 508 K CB 1.783 34.298 32.500 0.024 0.000 1.226 508 K HN -0.173 nan 8.250 nan 0.000 0.437 509 D N 1.830 122.288 120.400 0.096 0.000 2.348 509 D HA 0.170 4.811 4.640 0.000 0.000 0.253 509 D C -0.194 176.128 176.300 0.037 0.000 1.161 509 D CA 0.020 54.045 54.000 0.041 0.000 0.876 509 D CB 0.542 41.422 40.800 0.133 0.000 1.160 509 D HN 0.177 nan 8.370 nan 0.000 0.459 510 I N 3.001 123.490 120.570 -0.136 0.000 2.359 510 I HA 0.246 4.417 4.170 0.000 0.000 0.294 510 I C -0.385 175.502 176.117 -0.384 0.000 0.987 510 I CA -0.707 60.563 61.300 -0.052 0.000 1.225 510 I CB 0.369 38.366 38.000 -0.006 0.000 1.366 510 I HN 0.248 nan 8.210 nan 0.000 0.466 511 Y N 5.383 125.727 120.300 0.072 0.000 2.364 511 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 511 Y C 0.186 176.093 175.900 0.012 0.000 0.975 511 Y CA -0.789 57.331 58.100 0.033 0.000 1.089 511 Y CB 1.911 40.378 38.460 0.012 0.000 1.192 511 Y HN 0.250 nan 8.280 nan 0.000 0.454 512 I N 2.317 122.955 120.570 0.113 0.000 2.530 512 I HA 0.470 4.640 4.170 0.000 0.000 0.297 512 I C -0.067 176.098 176.117 0.081 0.000 1.011 512 I CA -0.509 60.831 61.300 0.066 0.000 1.107 512 I CB 1.857 39.880 38.000 0.037 0.000 1.285 512 I HN 0.562 nan 8.210 nan 0.000 0.436 513 T N 4.869 119.455 114.554 0.054 0.000 2.909 513 T HA 0.678 5.028 4.350 0.000 0.000 0.299 513 T C -0.360 174.374 174.700 0.057 0.000 1.073 513 T CA -0.335 61.805 62.100 0.066 0.000 0.999 513 T CB 1.121 70.019 68.868 0.049 0.000 1.098 513 T HN 0.920 nan 8.240 nan 0.000 0.477 514 C N 3.167 122.518 119.300 0.086 0.000 3.455 514 C HA 0.718 5.178 4.460 0.000 0.000 0.357 514 C C 1.638 176.703 174.990 0.125 0.000 3.109 514 C CA -0.365 58.700 59.018 0.079 0.000 1.483 514 C CB 0.634 28.417 27.740 0.072 0.000 3.542 514 C HN 0.819 nan 8.230 nan 0.000 0.511 515 Q N -0.091 119.781 119.800 0.120 0.000 2.049 515 Q HA 0.234 4.574 4.340 0.000 0.000 0.198 515 Q C 1.422 177.520 176.000 0.163 0.000 0.971 515 Q CA 2.125 58.026 55.803 0.163 0.000 0.833 515 Q CB -0.280 28.534 28.738 0.126 0.000 0.896 515 Q HN 0.797 nan 8.270 nan 0.000 0.434 516 L N -1.726 119.574 121.223 0.129 0.000 2.781 516 L HA 0.485 4.825 4.340 0.000 0.000 0.245 516 L C 0.658 177.604 176.870 0.127 0.000 1.118 516 L CA 0.005 54.918 54.840 0.121 0.000 0.918 516 L CB 0.881 42.999 42.059 0.099 0.000 1.246 516 L HN 0.330 nan 8.230 nan 0.000 0.526 520 G N 0.575 109.428 108.800 0.089 0.000 2.408 520 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 520 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 520 G C 1.077 176.041 174.900 0.107 0.000 1.150 520 G CA 1.088 46.240 45.100 0.086 0.000 0.776 520 G HN 0.274 nan 8.290 nan 0.000 0.542 521 Y N 1.432 121.758 120.300 0.044 0.000 2.181 521 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 521 Y C 2.651 178.565 175.900 0.025 0.000 1.146 521 Y CA 1.424 59.550 58.100 0.044 0.000 1.164 521 Y CB -0.417 38.074 38.460 0.050 0.000 0.982 521 Y HN 0.032 nan 8.280 nan 0.000 0.515 522 V N 0.712 120.455 119.914 -0.285 0.000 2.427 522 V HA -0.254 3.866 4.120 0.000 0.000 0.248 522 V C 2.731 178.688 176.094 -0.228 0.000 1.051 522 V CA 1.675 63.758 62.300 -0.363 0.000 1.048 522 V CB -1.576 30.151 31.823 -0.160 0.000 0.666 522 V HN 0.561 nan 8.190 nan 0.000 0.456 523 A N 0.147 122.893 122.820 -0.124 0.000 1.902 523 A HA -0.101 4.220 4.320 0.000 0.000 0.217 523 A C 2.454 179.978 177.584 -0.100 0.000 1.181 523 A CA 2.002 53.983 52.037 -0.093 0.000 0.623 523 A CB -0.804 18.163 19.000 -0.056 0.000 0.818 523 A HN 0.551 nan 8.150 nan 0.000 0.443 524 A N -0.144 122.626 122.820 -0.084 0.000 1.883 524 A HA -0.104 4.216 4.320 0.000 0.000 0.217 524 A C 1.707 179.249 177.584 -0.070 0.000 1.186 524 A CA 0.998 53.004 52.037 -0.050 0.000 0.624 524 A CB -0.420 18.596 19.000 0.026 0.000 0.822 524 A HN 0.434 nan 8.150 nan 0.000 0.444 530 K N 0.386 120.848 120.400 0.103 0.000 2.358 530 K HA 0.289 4.609 4.320 0.000 0.000 0.197 530 K C 1.123 177.749 176.600 0.043 0.000 1.025 530 K CA 0.720 57.079 56.287 0.120 0.000 1.104 530 K CB 1.671 34.321 32.500 0.250 0.000 0.855 530 K HN 0.216 nan 8.250 nan 0.000 0.531 531 G N 1.119 109.941 108.800 0.037 0.000 2.179 531 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 531 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 531 G C -0.203 174.631 174.900 -0.110 0.000 0.990 531 G CA -0.412 44.646 45.100 -0.069 0.000 0.646 531 G HN 0.191 nan 8.290 nan 0.000 0.517 532 Y N 1.106 121.390 120.300 -0.027 0.000 2.379 532 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 532 Y C 1.116 176.990 175.900 -0.042 0.000 1.238 532 Y CA -0.114 57.964 58.100 -0.036 0.000 1.405 532 Y CB 0.670 39.107 38.460 -0.038 0.000 1.310 532 Y HN -0.180 nan 8.280 nan 0.000 0.569 533 K N 2.550 123.011 120.400 0.102 0.000 2.267 533 K HA 0.438 4.758 4.320 0.000 0.000 0.282 533 K C -1.112 175.469 176.600 -0.031 0.000 1.078 533 K CA -0.296 56.004 56.287 0.020 0.000 0.903 533 K CB 1.198 33.693 32.500 -0.007 0.000 1.111 533 K HN 0.503 nan 8.250 nan 0.000 0.475 534 V N 3.326 123.202 119.914 -0.064 0.000 2.888 534 V HA 0.497 4.618 4.120 0.000 0.000 0.309 534 V C -1.526 174.478 176.094 -0.149 0.000 1.114 534 V CA -0.779 61.439 62.300 -0.136 0.000 0.940 534 V CB 2.154 33.944 31.823 -0.055 0.000 1.021 534 V HN 0.690 nan 8.190 nan 0.000 0.426 535 K N 3.618 123.873 120.400 -0.241 0.000 2.426 535 K HA 0.505 4.825 4.320 0.000 0.000 0.251 535 K C -1.257 175.361 176.600 0.031 0.000 0.941 535 K CA -0.840 55.401 56.287 -0.078 0.000 0.808 535 K CB 2.095 34.562 32.500 -0.054 0.000 1.265 535 K HN 0.710 nan 8.250 nan 0.000 0.432 536 N N 0.821 119.586 118.700 0.107 0.000 2.430 536 N HA 0.193 4.933 4.740 0.000 0.000 0.292 536 N C -1.087 174.518 175.510 0.159 0.000 1.051 536 N CA -0.531 52.601 53.050 0.138 0.000 0.917 536 N CB 1.357 39.946 38.487 0.171 0.000 1.164 536 N HN 0.215 nan 8.380 nan 0.000 0.484 537 V N 2.879 122.885 119.914 0.153 0.000 2.415 537 V HA 0.037 4.157 4.120 0.000 0.000 0.267 537 V C 0.304 176.492 176.094 0.156 0.000 1.042 537 V CA -0.576 61.810 62.300 0.143 0.000 1.000 537 V CB 0.066 31.956 31.823 0.111 0.000 1.015 537 V HN 0.719 nan 8.190 nan 0.000 0.478 538 D N 4.522 125.024 120.400 0.170 0.000 2.487 538 D HA 0.340 4.980 4.640 0.000 0.000 0.243 538 D C 1.265 177.684 176.300 0.198 0.000 1.154 538 D CA 1.707 55.833 54.000 0.211 0.000 0.876 538 D CB 0.716 41.679 40.800 0.271 0.000 1.161 538 D HN 0.868 nan 8.370 nan 0.000 0.478 539 G N 2.203 111.118 108.800 0.190 0.000 2.205 539 G HA2 -0.095 3.865 3.960 0.000 0.000 0.261 539 G HA3 -0.095 3.865 3.960 0.000 0.000 0.261 539 G C 0.956 175.934 174.900 0.131 0.000 0.980 539 G CA 0.361 45.544 45.100 0.139 0.000 0.632 539 G HN 1.602 nan 8.290 nan 0.000 0.533 540 G N -1.042 107.847 108.800 0.149 0.000 2.749 540 G HA2 -0.005 3.955 3.960 0.000 0.000 0.242 540 G HA3 -0.005 3.955 3.960 0.000 0.000 0.242 540 G C 0.581 175.594 174.900 0.188 0.000 1.364 540 G CA 0.460 45.658 45.100 0.163 0.000 0.888 540 G HN 1.484 nan 8.290 nan 0.000 0.566 541 F N 1.312 121.304 119.950 0.070 0.000 2.216 541 F HA -0.009 4.518 4.527 0.000 0.000 0.300 541 F C 2.584 178.455 175.800 0.117 0.000 1.085 541 F CA 2.490 60.541 58.000 0.085 0.000 1.326 541 F CB -0.209 38.814 39.000 0.039 0.000 1.027 541 F HN 0.587 nan 8.300 nan 0.000 0.497 542 K N 0.561 120.998 120.400 0.061 0.000 2.009 542 K HA -0.206 4.114 4.320 0.000 0.000 0.210 542 K C 1.984 178.505 176.600 -0.132 0.000 1.049 542 K CA 1.903 58.174 56.287 -0.025 0.000 0.929 542 K CB -0.922 31.646 32.500 0.113 0.000 0.714 542 K HN 0.335 nan 8.250 nan 0.000 0.440 543 L N 0.138 121.336 121.223 -0.041 0.000 1.994 543 L HA -0.144 4.196 4.340 0.000 0.000 0.208 543 L C 2.129 178.830 176.870 -0.281 0.000 1.071 543 L CA 1.969 56.737 54.840 -0.119 0.000 0.745 543 L CB -1.048 40.960 42.059 -0.085 0.000 0.892 543 L HN 0.406 nan 8.230 nan 0.000 0.431 544 Y N 0.181 120.317 120.300 -0.274 0.000 2.069 544 Y HA -0.287 4.263 4.550 0.000 0.000 0.278 544 Y C 2.229 177.872 175.900 -0.429 0.000 1.175 544 Y CA 2.352 60.300 58.100 -0.253 0.000 1.134 544 Y CB -0.824 37.554 38.460 -0.137 0.000 0.965 544 Y HN 0.258 nan 8.280 nan 0.000 0.498 545 G N -2.081 106.349 108.800 -0.617 0.000 2.448 545 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 545 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 545 G C 1.557 176.171 174.900 -0.477 0.000 1.135 545 G CA 1.188 45.889 45.100 -0.666 0.000 0.784 545 G HN 0.443 nan 8.290 nan 0.000 0.543 546 T N 0.277 114.521 114.554 -0.516 0.000 2.770 546 T HA -0.085 4.265 4.350 0.000 0.000 0.263 546 T C 2.348 176.706 174.700 -0.570 0.000 1.039 546 T CA 1.127 62.886 62.100 -0.569 0.000 1.142 546 T CB -0.267 68.046 68.868 -0.925 0.000 0.868 546 T HN 0.060 nan 8.240 nan 0.000 0.435 547 V N 0.554 120.082 119.914 -0.643 0.000 2.591 547 V HA 0.215 4.336 4.120 0.000 0.000 0.249 547 V C 0.856 176.689 176.094 -0.434 0.000 1.053 547 V CA 1.248 63.164 62.300 -0.640 0.000 1.068 547 V CB -0.168 31.051 31.823 -1.007 0.000 0.689 547 V HN 0.427 nan 8.190 nan 0.000 0.462 548 L N 1.927 122.860 121.223 -0.484 0.000 2.892 548 L HA 0.328 4.668 4.340 0.000 0.000 0.251 548 L C -1.491 175.202 176.870 -0.296 0.000 1.339 548 L CA -0.891 53.726 54.840 -0.372 0.000 0.900 548 L CB 1.038 42.782 42.059 -0.525 0.000 1.246 548 L HN 0.202 nan 8.230 nan 0.000 0.524 549 P HA -0.164 nan 4.420 nan 0.000 0.220 549 P C 0.893 178.171 177.300 -0.037 0.000 1.148 549 P CA 1.191 64.219 63.100 -0.120 0.000 0.803 549 P CB 0.446 32.092 31.700 -0.090 0.000 0.782 550 E N -0.185 119.998 120.200 -0.028 0.000 2.418 550 E HA -0.047 4.303 4.350 0.000 0.000 0.197 550 E C 1.848 178.464 176.600 0.026 0.000 1.026 550 E CA 0.464 56.873 56.400 0.016 0.000 0.862 550 E CB -0.193 29.519 29.700 0.020 0.000 0.799 550 E HN 0.422 nan 8.360 nan 0.000 0.518 551 R N 0.008 120.514 120.500 0.010 0.000 2.312 551 R HA 0.245 4.585 4.340 0.000 0.000 0.205 551 R C 0.788 177.164 176.300 0.127 0.000 0.904 551 R CA -0.168 55.974 56.100 0.071 0.000 1.052 551 R CB 0.429 30.782 30.300 0.089 0.000 1.014 551 R HN 0.082 nan 8.270 nan 0.000 0.503 552 I N 2.020 122.640 120.570 0.083 0.000 2.752 552 I HA -0.076 4.095 4.170 0.000 0.000 0.289 552 I C 0.208 176.213 176.117 -0.187 0.000 1.197 552 I CA 0.339 61.664 61.300 0.041 0.000 1.432 552 I CB 0.615 38.605 38.000 -0.017 0.000 1.359 552 I HN -0.235 nan 8.210 nan 0.000 0.571 553 V N 7.316 127.098 119.914 -0.220 0.000 2.547 553 V HA 0.359 4.479 4.120 0.000 0.000 0.299 553 V C -0.328 175.490 176.094 -0.460 0.000 1.040 553 V CA -0.470 61.681 62.300 -0.248 0.000 0.913 553 V CB 1.611 33.380 31.823 -0.091 0.000 0.992 553 V HN 0.429 nan 8.190 nan 0.000 0.449 554 Y N 0.000 120.316 120.300 0.027 0.000 2.660 554 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 554 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 554 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 554 Y HN 0.000 nan 8.280 nan 0.000 0.758