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 1pl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAAAKPNNLS LVVHGPGDLR LENYPIPEPG PNEVLLRXHS VGICGSDVHY DATA SEQUENCE WEYGRIGNFI VKKPXVLGHE ASGTVEKVGS SVKHLKPGDR VAIEPGAPRE DATA SEQUENCE NDEFCKXGRY NLSPSIFFCA TPPDDGNLCR FYKHNAAFCY KLPDNVTFEE DATA SEQUENCE GALIEPLSVG IHACRRGGVT LGHKVLVCGA GPIGXVTLLV AKAXGAAQVV DATA SEQUENCE VTDLSATRLS KAKEIGADLV LQISKESPQE IARKVEGQLG CKPEVTIECT DATA SEQUENCE GAEASIQAGI YATRSGGTLV LVGLGSEXTT VPLLHAAIRE VDIKGVFRYC DATA SEQUENCE NTWPVAISXL ASKSVNVKPL VTHRFPLEKA LEAFETFKKG LGLKIXLKCD DATA SEQUENCE PSDQNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 A N 0.792 123.611 122.820 -0.002 0.000 2.313 2 A HA 0.790 5.110 4.320 -0.000 0.000 0.261 2 A C 0.960 178.543 177.584 -0.001 0.000 1.090 2 A CA 0.299 52.334 52.037 -0.003 0.000 0.807 2 A CB -0.060 18.937 19.000 -0.005 0.000 1.055 2 A HN 2.615 nan 8.150 nan 0.000 0.492 3 A N 0.062 122.881 122.820 -0.002 0.000 2.507 3 A HA 0.493 4.813 4.320 -0.000 0.000 0.235 3 A C 0.886 178.471 177.584 0.001 0.000 1.070 3 A CA 0.287 52.324 52.037 0.001 0.000 0.768 3 A CB -0.503 18.497 19.000 0.000 0.000 1.011 3 A HN 2.216 nan 8.150 nan 0.000 0.502 4 A N 1.751 124.574 122.820 0.005 0.000 2.477 4 A HA 0.461 4.781 4.320 -0.000 0.000 0.246 4 A C 0.501 178.089 177.584 0.006 0.000 1.078 4 A CA -0.001 52.040 52.037 0.007 0.000 0.770 4 A CB -0.054 18.954 19.000 0.013 0.000 1.011 4 A HN 0.776 nan 8.150 nan 0.000 0.494 5 K N 1.822 122.224 120.400 0.003 0.000 2.126 5 K HA 0.451 4.770 4.320 -0.000 0.000 0.257 5 K C -1.858 174.747 176.600 0.009 0.000 1.007 5 K CA -1.105 55.178 56.287 -0.006 0.000 0.928 5 K CB 0.218 32.710 32.500 -0.013 0.000 1.013 5 K HN 0.650 nan 8.250 nan 0.000 0.473 6 P HA 0.132 nan 4.420 nan 0.000 0.274 6 P C -1.197 176.154 177.300 0.085 0.000 1.256 6 P CA -0.507 62.626 63.100 0.055 0.000 0.795 6 P CB 0.517 32.216 31.700 -0.001 0.000 1.038 7 N N -0.589 118.214 118.700 0.171 0.000 2.457 7 N HA 0.333 5.073 4.740 -0.000 0.000 0.290 7 N C -0.520 175.147 175.510 0.262 0.000 1.232 7 N CA -0.801 52.345 53.050 0.160 0.000 0.852 7 N CB 0.754 39.307 38.487 0.111 0.000 1.313 7 N HN 0.195 nan 8.380 nan 0.000 0.522 8 N N 0.449 119.278 118.700 0.214 0.000 2.703 8 N HA 0.194 4.934 4.740 -0.000 0.000 0.283 8 N C -1.697 173.900 175.510 0.145 0.000 1.851 8 N CA -0.536 52.657 53.050 0.238 0.000 0.826 8 N CB -0.101 38.561 38.487 0.292 0.000 1.239 8 N HN 0.658 nan 8.380 nan 0.000 0.495 9 L N 1.000 122.274 121.223 0.085 0.000 2.540 9 L HA 0.284 4.624 4.340 -0.000 0.000 0.276 9 L C -0.296 176.562 176.870 -0.019 0.000 1.212 9 L CA 0.908 55.773 54.840 0.041 0.000 0.893 9 L CB 0.315 42.380 42.059 0.009 0.000 1.138 9 L HN 0.271 nan 8.230 nan 0.000 0.491 10 S N 4.580 120.249 115.700 -0.053 0.000 2.570 10 S HA 0.598 5.067 4.470 -0.000 0.000 0.286 10 S C -1.189 173.316 174.600 -0.158 0.000 1.099 10 S CA -0.668 57.426 58.200 -0.175 0.000 0.913 10 S CB 1.751 64.679 63.200 -0.454 0.000 1.085 10 S HN 0.599 nan 8.310 nan 0.000 0.480 11 L N 3.329 124.441 121.223 -0.185 0.000 2.257 11 L HA 0.658 4.998 4.340 -0.000 0.000 0.290 11 L C -1.245 175.516 176.870 -0.181 0.000 1.044 11 L CA -0.084 54.637 54.840 -0.199 0.000 0.810 11 L CB 0.513 42.424 42.059 -0.247 0.000 1.193 11 L HN 0.463 nan 8.230 nan 0.000 0.425 12 V N 5.488 125.334 119.914 -0.113 0.000 2.604 12 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 12 V C -0.518 175.599 176.094 0.038 0.000 1.043 12 V CA -0.869 61.407 62.300 -0.039 0.000 0.888 12 V CB 1.962 33.822 31.823 0.063 0.000 0.995 12 V HN 0.485 nan 8.190 nan 0.000 0.429 13 V N 4.093 124.024 119.914 0.027 0.000 2.370 13 V HA 0.421 4.541 4.120 -0.000 0.000 0.279 13 V C 0.727 176.883 176.094 0.103 0.000 1.029 13 V CA 0.043 62.416 62.300 0.121 0.000 0.870 13 V CB 0.974 32.892 31.823 0.159 0.000 0.984 13 V HN 0.954 nan 8.190 nan 0.000 0.451 14 H N 4.864 123.982 119.070 0.080 0.000 2.582 14 H HA 0.398 4.954 4.556 -0.000 0.000 0.269 14 H C 0.849 176.225 175.328 0.080 0.000 0.962 14 H CA 0.730 56.822 56.048 0.073 0.000 1.230 14 H CB 1.479 31.276 29.762 0.059 0.000 1.445 14 H HN 0.793 nan 8.280 nan 0.000 0.528 15 G N 0.499 109.428 108.800 0.215 0.000 2.320 15 G HA2 0.122 4.082 3.960 -0.000 0.000 0.296 15 G HA3 0.122 4.082 3.960 -0.000 0.000 0.296 15 G C -3.044 171.936 174.900 0.133 0.000 1.306 15 G CA -1.161 44.031 45.100 0.154 0.000 0.836 15 G HN -0.262 nan 8.290 nan 0.000 0.517 16 P HA 0.273 nan 4.420 nan 0.000 0.261 16 P C 1.021 178.278 177.300 -0.071 0.000 1.183 16 P CA 2.063 65.140 63.100 -0.037 0.000 0.761 16 P CB 0.681 32.345 31.700 -0.059 0.000 0.785 17 G N 2.420 111.101 108.800 -0.198 0.000 2.187 17 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.261 17 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.261 17 G C 0.016 175.003 174.900 0.147 0.000 1.000 17 G CA 0.191 45.199 45.100 -0.152 0.000 0.718 17 G HN 0.635 nan 8.290 nan 0.000 0.519 18 D N -0.250 120.286 120.400 0.227 0.000 2.432 18 D HA 0.492 5.132 4.640 -0.000 0.000 0.265 18 D C -0.368 176.061 176.300 0.215 0.000 1.160 18 D CA -0.543 53.566 54.000 0.183 0.000 0.911 18 D CB 0.459 41.334 40.800 0.125 0.000 1.052 18 D HN 0.158 nan 8.370 nan 0.000 0.508 19 L N 3.449 124.761 121.223 0.149 0.000 2.307 19 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 19 L C -0.582 176.226 176.870 -0.102 0.000 1.023 19 L CA -0.211 54.588 54.840 -0.070 0.000 0.810 19 L CB 0.985 42.749 42.059 -0.491 0.000 1.231 19 L HN 0.222 nan 8.230 nan 0.000 0.423 20 R N 4.808 125.269 120.500 -0.066 0.000 2.771 20 R HA 0.618 4.958 4.340 -0.000 0.000 0.274 20 R C -1.550 174.715 176.300 -0.060 0.000 0.987 20 R CA -0.963 55.101 56.100 -0.061 0.000 0.908 20 R CB 1.773 32.054 30.300 -0.031 0.000 1.213 20 R HN 0.501 nan 8.270 nan 0.000 0.468 21 L N 2.804 123.990 121.223 -0.061 0.000 2.265 21 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 21 L C -0.111 176.768 176.870 0.016 0.000 1.033 21 L CA -0.153 54.658 54.840 -0.048 0.000 0.814 21 L CB 0.981 42.998 42.059 -0.069 0.000 1.203 21 L HN 0.707 nan 8.230 nan 0.000 0.423 22 E N 2.042 122.283 120.200 0.069 0.000 2.408 22 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 22 E C -1.417 175.305 176.600 0.204 0.000 0.935 22 E CA -1.096 55.387 56.400 0.138 0.000 0.775 22 E CB 1.998 31.820 29.700 0.204 0.000 1.277 22 E HN 0.316 nan 8.360 nan 0.000 0.455 23 N N 0.475 119.289 118.700 0.190 0.000 2.499 23 N HA 0.248 4.988 4.740 -0.000 0.000 0.281 23 N C -1.787 173.915 175.510 0.321 0.000 1.098 23 N CA 0.031 53.209 53.050 0.213 0.000 0.979 23 N CB 0.593 39.151 38.487 0.120 0.000 1.121 23 N HN 0.436 nan 8.380 nan 0.000 0.466 24 Y N 1.672 122.005 120.300 0.055 0.000 2.598 24 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 24 Y C -1.798 174.136 175.900 0.056 0.000 1.038 24 Y CA -2.464 55.670 58.100 0.056 0.000 1.100 24 Y CB 1.865 40.366 38.460 0.069 0.000 1.281 24 Y HN 0.534 nan 8.280 nan 0.000 0.488 25 P HA 0.099 nan 4.420 nan 0.000 0.271 25 P C -0.878 176.493 177.300 0.119 0.000 1.233 25 P CA 0.067 63.215 63.100 0.080 0.000 0.789 25 P CB 0.638 32.356 31.700 0.029 0.000 0.951 26 I N 2.669 123.270 120.570 0.052 0.000 2.325 26 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 26 I C -1.821 174.302 176.117 0.009 0.000 1.019 26 I CA -2.042 59.273 61.300 0.025 0.000 1.302 26 I CB 0.625 38.554 38.000 -0.118 0.000 1.401 26 I HN 0.216 nan 8.210 nan 0.000 0.485 27 P HA 0.039 nan 4.420 nan 0.000 0.268 27 P C -0.713 176.568 177.300 -0.033 0.000 1.208 27 P CA -0.093 63.011 63.100 0.007 0.000 0.777 27 P CB 0.533 32.235 31.700 0.004 0.000 0.875 28 E N 3.047 123.222 120.200 -0.042 0.000 2.155 28 E HA 0.324 4.674 4.350 -0.000 0.000 0.264 28 E C -2.454 174.111 176.600 -0.059 0.000 0.886 28 E CA -2.812 53.558 56.400 -0.051 0.000 0.752 28 E CB 0.522 30.196 29.700 -0.045 0.000 1.133 28 E HN 0.243 nan 8.360 nan 0.000 0.414 29 P HA 0.229 nan 4.420 nan 0.000 0.276 29 P C 0.163 177.425 177.300 -0.063 0.000 1.230 29 P CA -0.309 62.748 63.100 -0.071 0.000 0.776 29 P CB 1.312 32.977 31.700 -0.060 0.000 0.888 30 G N 3.532 112.288 108.800 -0.074 0.000 2.621 30 G HA2 0.214 4.173 3.960 -0.000 0.000 0.271 30 G HA3 0.214 4.173 3.960 -0.000 0.000 0.271 30 G C -1.579 173.290 174.900 -0.052 0.000 1.236 30 G CA -1.261 43.801 45.100 -0.062 0.000 0.958 30 G HN 0.268 nan 8.290 nan 0.000 0.512 31 P HA -0.122 nan 4.420 nan 0.000 0.217 31 P C 0.840 178.122 177.300 -0.030 0.000 1.151 31 P CA 1.442 64.523 63.100 -0.032 0.000 0.849 31 P CB 0.072 31.755 31.700 -0.028 0.000 0.787 32 N N -1.531 117.146 118.700 -0.039 0.000 2.238 32 N HA 0.112 4.852 4.740 -0.000 0.000 0.222 32 N C -0.048 175.436 175.510 -0.043 0.000 1.133 32 N CA -0.079 52.952 53.050 -0.031 0.000 0.854 32 N CB 0.355 38.822 38.487 -0.034 0.000 1.041 32 N HN 0.251 nan 8.380 nan 0.000 0.510 33 E N 0.181 120.346 120.200 -0.059 0.000 2.299 33 E HA 0.569 4.919 4.350 -0.000 0.000 0.260 33 E C -0.812 175.754 176.600 -0.056 0.000 0.944 33 E CA -1.196 55.159 56.400 -0.076 0.000 0.815 33 E CB 2.397 32.026 29.700 -0.118 0.000 1.252 33 E HN -0.082 nan 8.360 nan 0.000 0.418 34 V N -0.825 119.061 119.914 -0.048 0.000 2.823 34 V HA 0.583 4.703 4.120 -0.000 0.000 0.312 34 V C -1.019 175.067 176.094 -0.014 0.000 1.072 34 V CA -1.159 61.123 62.300 -0.029 0.000 0.937 34 V CB 1.546 33.353 31.823 -0.026 0.000 1.013 34 V HN 0.498 nan 8.190 nan 0.000 0.430 35 L N 4.139 125.369 121.223 0.011 0.000 2.275 35 L HA 0.691 5.031 4.340 -0.000 0.000 0.288 35 L C -0.697 176.248 176.870 0.126 0.000 1.046 35 L CA -0.081 54.790 54.840 0.053 0.000 0.805 35 L CB 0.853 42.940 42.059 0.046 0.000 1.193 35 L HN 0.738 nan 8.230 nan 0.000 0.426 36 L N 5.167 126.496 121.223 0.176 0.000 2.334 36 L HA 0.618 4.958 4.340 -0.000 0.000 0.276 36 L C 0.167 177.152 176.870 0.192 0.000 1.014 36 L CA -0.764 54.189 54.840 0.187 0.000 0.815 36 L CB 1.803 43.972 42.059 0.183 0.000 1.268 36 L HN 0.683 nan 8.230 nan 0.000 0.428 40 S N 1.460 117.204 115.700 0.073 0.000 2.532 40 S HA 0.650 5.120 4.470 -0.000 0.000 0.299 40 S C -0.854 173.776 174.600 0.049 0.000 1.105 40 S CA -0.515 57.738 58.200 0.089 0.000 1.018 40 S CB 2.897 66.239 63.200 0.236 0.000 1.021 40 S HN 0.223 nan 8.310 nan 0.000 0.483 41 V N 2.103 122.025 119.914 0.015 0.000 2.569 41 V HA 0.673 4.792 4.120 -0.000 0.000 0.301 41 V C 0.568 176.662 176.094 -0.000 0.000 1.044 41 V CA -0.728 61.566 62.300 -0.010 0.000 0.874 41 V CB 1.788 33.583 31.823 -0.047 0.000 1.002 41 V HN 0.963 nan 8.190 nan 0.000 0.424 42 G N 3.984 112.774 108.800 -0.016 0.000 2.444 42 G HA2 0.649 4.608 3.960 -0.000 0.000 0.268 42 G HA3 0.649 4.608 3.960 -0.000 0.000 0.268 42 G C -0.463 174.395 174.900 -0.070 0.000 1.203 42 G CA -0.558 44.536 45.100 -0.010 0.000 0.835 42 G HN 0.645 nan 8.290 nan 0.000 0.543 43 I N 0.701 121.239 120.570 -0.054 0.000 2.342 43 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 43 I C 0.399 176.430 176.117 -0.143 0.000 1.010 43 I CA -0.400 60.787 61.300 -0.187 0.000 1.308 43 I CB 1.232 39.035 38.000 -0.328 0.000 1.400 43 I HN 0.376 nan 8.210 nan 0.000 0.488 44 C N 4.711 123.884 119.300 -0.212 0.000 2.391 44 C HA 0.569 5.028 4.460 -0.000 0.000 0.339 44 C C 1.829 176.706 174.990 -0.189 0.000 1.205 44 C CA -0.249 58.729 59.018 -0.066 0.000 1.937 44 C CB 0.821 28.582 27.740 0.036 0.000 2.341 44 C HN 1.029 nan 8.230 nan 0.000 0.516 45 G N 2.668 111.462 108.800 -0.010 0.000 2.475 45 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 45 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 45 G C 1.625 176.513 174.900 -0.019 0.000 1.125 45 G CA 1.409 46.493 45.100 -0.027 0.000 0.755 45 G HN 0.776 nan 8.290 nan 0.000 0.565 46 S N 0.413 116.144 115.700 0.051 0.000 2.368 46 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 46 S C 2.042 176.745 174.600 0.173 0.000 1.029 46 S CA 1.180 59.410 58.200 0.049 0.000 0.988 46 S CB -0.212 63.029 63.200 0.068 0.000 0.838 46 S HN 0.422 nan 8.310 nan 0.000 0.462 47 D N 1.078 121.621 120.400 0.238 0.000 2.123 47 D HA -0.078 4.562 4.640 -0.000 0.000 0.196 47 D C 2.036 178.551 176.300 0.357 0.000 0.992 47 D CA 0.962 55.172 54.000 0.350 0.000 0.833 47 D CB -0.381 40.554 40.800 0.225 0.000 0.954 47 D HN 0.218 nan 8.370 nan 0.000 0.455 48 V N 1.174 121.114 119.914 0.045 0.000 2.407 48 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 48 V C 2.409 178.690 176.094 0.312 0.000 1.055 48 V CA 1.426 63.815 62.300 0.148 0.000 1.049 48 V CB -0.581 31.009 31.823 -0.389 0.000 0.662 48 V HN 0.336 nan 8.190 nan 0.000 0.455 49 H N -1.062 118.072 119.070 0.106 0.000 2.357 49 H HA -0.163 4.393 4.556 -0.000 0.000 0.301 49 H C 2.334 177.737 175.328 0.125 0.000 1.082 49 H CA 2.137 58.251 56.048 0.111 0.000 1.342 49 H CB -0.114 29.608 29.762 -0.067 0.000 1.389 49 H HN 0.535 nan 8.280 nan 0.000 0.511 50 Y N -1.169 119.358 120.300 0.379 0.000 2.224 50 Y HA -0.261 4.289 4.550 -0.000 0.000 0.289 50 Y C 2.572 178.641 175.900 0.281 0.000 1.146 50 Y CA 1.006 59.289 58.100 0.305 0.000 1.182 50 Y CB -0.400 38.206 38.460 0.243 0.000 0.983 50 Y HN 0.323 nan 8.280 nan 0.000 0.524 51 W N 1.674 123.119 121.300 0.242 0.000 2.355 51 W HA -0.156 4.504 4.660 -0.000 0.000 0.309 51 W C 1.794 178.312 176.519 -0.001 0.000 1.206 51 W CA 1.891 59.307 57.345 0.119 0.000 1.284 51 W CB -0.490 29.059 29.460 0.149 0.000 1.145 51 W HN 0.080 nan 8.180 nan 0.000 0.502 52 E N -1.522 118.498 120.200 -0.300 0.000 2.046 52 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 52 E C 1.782 177.896 176.600 -0.809 0.000 0.982 52 E CA 1.668 57.568 56.400 -0.834 0.000 0.800 52 E CB -0.481 28.639 29.700 -0.968 0.000 0.756 52 E HN 0.395 nan 8.360 nan 0.000 0.449 53 Y N -1.249 118.921 120.300 -0.216 0.000 2.442 53 Y HA 0.286 4.836 4.550 -0.000 0.000 0.250 53 Y C 1.533 177.455 175.900 0.037 0.000 1.113 53 Y CA 0.206 58.234 58.100 -0.119 0.000 1.273 53 Y CB 1.246 39.600 38.460 -0.176 0.000 1.138 53 Y HN 0.113 nan 8.280 nan 0.000 0.522 54 G N 1.477 110.419 108.800 0.237 0.000 2.168 54 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 54 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 54 G C 0.223 175.354 174.900 0.385 0.000 0.977 54 G CA 0.529 45.799 45.100 0.283 0.000 0.659 54 G HN 0.523 nan 8.290 nan 0.000 0.533 55 R N -1.708 119.057 120.500 0.442 0.000 2.774 55 R HA 0.701 5.041 4.340 -0.000 0.000 0.279 55 R C -1.737 174.693 176.300 0.216 0.000 1.022 55 R CA -1.184 55.178 56.100 0.436 0.000 0.855 55 R CB 0.664 31.136 30.300 0.287 0.000 1.279 55 R HN 0.402 nan 8.270 nan 0.000 0.485 56 I N 1.630 122.297 120.570 0.163 0.000 2.529 56 I HA 0.421 4.591 4.170 -0.000 0.000 0.284 56 I C 0.700 176.887 176.117 0.116 0.000 1.088 56 I CA 0.077 61.325 61.300 -0.086 0.000 1.062 56 I CB 1.604 39.385 38.000 -0.364 0.000 1.218 56 I HN 1.134 nan 8.210 nan 0.000 0.442 57 G N 6.160 114.988 108.800 0.047 0.000 2.611 57 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.301 57 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.301 57 G C 0.545 175.513 174.900 0.114 0.000 1.233 57 G CA 0.453 45.605 45.100 0.087 0.000 0.993 57 G HN 0.646 nan 8.290 nan 0.000 0.553 58 N N 0.697 119.452 118.700 0.091 0.000 2.383 58 N HA 0.155 4.895 4.740 -0.000 0.000 0.192 58 N C -0.001 175.417 175.510 -0.153 0.000 1.141 58 N CA 0.368 53.382 53.050 -0.059 0.000 0.851 58 N CB 0.024 38.406 38.487 -0.174 0.000 0.976 58 N HN 0.286 nan 8.380 nan 0.000 0.465 59 F N 1.390 121.391 119.950 0.085 0.000 2.368 59 F HA 0.408 4.935 4.527 -0.000 0.000 0.362 59 F C 0.591 176.515 175.800 0.205 0.000 1.137 59 F CA -0.440 57.639 58.000 0.131 0.000 1.161 59 F CB 0.343 39.448 39.000 0.176 0.000 1.265 59 F HN -0.247 nan 8.300 nan 0.000 0.530 60 I N 3.142 123.835 120.570 0.204 0.000 2.412 60 I HA 0.290 4.460 4.170 -0.000 0.000 0.296 60 I C -0.431 175.766 176.117 0.134 0.000 0.987 60 I CA -1.172 60.241 61.300 0.189 0.000 1.180 60 I CB 1.836 39.899 38.000 0.105 0.000 1.340 60 I HN 0.027 nan 8.210 nan 0.000 0.455 61 V N 6.940 126.941 119.914 0.146 0.000 2.381 61 V HA 0.074 4.194 4.120 -0.000 0.000 0.257 61 V C 0.991 177.123 176.094 0.064 0.000 1.057 61 V CA 0.180 62.522 62.300 0.069 0.000 1.013 61 V CB 0.053 31.929 31.823 0.088 0.000 1.069 61 V HN 0.741 nan 8.190 nan 0.000 0.484 62 K N 3.660 124.083 120.400 0.039 0.000 2.352 62 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 62 K C 0.547 177.161 176.600 0.024 0.000 1.038 62 K CA 0.354 56.661 56.287 0.034 0.000 1.023 62 K CB 0.352 32.866 32.500 0.025 0.000 0.840 62 K HN 0.727 nan 8.250 nan 0.000 0.519 63 K N 0.383 120.789 120.400 0.010 0.000 2.512 63 K HA 0.418 4.738 4.320 -0.000 0.000 0.263 63 K C -3.114 173.459 176.600 -0.046 0.000 0.966 63 K CA -2.027 54.255 56.287 -0.008 0.000 0.851 63 K CB 1.483 33.983 32.500 -0.000 0.000 1.395 63 K HN -0.352 nan 8.250 nan 0.000 0.440 67 L N 2.789 123.976 121.223 -0.059 0.000 2.488 67 L HA 0.947 5.287 4.340 -0.000 0.000 0.249 67 L C 0.893 177.777 176.870 0.022 0.000 1.151 67 L CA 0.209 55.066 54.840 0.029 0.000 0.806 67 L CB 1.274 43.390 42.059 0.095 0.000 1.261 67 L HN 1.114 nan 8.230 nan 0.000 0.484 68 G N 0.280 109.144 108.800 0.105 0.000 3.209 68 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 68 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 68 G C -0.413 174.514 174.900 0.045 0.000 1.065 68 G CA -0.055 45.059 45.100 0.024 0.000 0.812 68 G HN 1.103 nan 8.290 nan 0.000 0.573 69 H N -0.268 118.784 119.070 -0.029 0.000 3.770 69 H HA 0.188 4.744 4.556 -0.000 0.000 0.264 69 H C -0.033 175.303 175.328 0.015 0.000 1.164 69 H CA 0.388 56.403 56.048 -0.055 0.000 1.158 69 H CB 0.675 30.452 29.762 0.025 0.000 1.653 69 H HN 0.544 nan 8.280 nan 0.000 0.795 70 E N 1.947 122.023 120.200 -0.205 0.000 2.103 70 E HA 0.666 5.016 4.350 -0.000 0.000 0.254 70 E C -0.708 175.891 176.600 -0.003 0.000 0.940 70 E CA -0.446 55.928 56.400 -0.043 0.000 0.771 70 E CB 1.564 31.203 29.700 -0.100 0.000 1.153 70 E HN 0.466 nan 8.360 nan 0.000 0.428 71 A N 1.904 124.754 122.820 0.050 0.000 2.593 71 A HA 0.813 5.133 4.320 -0.000 0.000 0.290 71 A C -0.743 176.916 177.584 0.124 0.000 1.126 71 A CA -0.712 51.355 52.037 0.049 0.000 0.695 71 A CB 1.828 20.803 19.000 -0.040 0.000 1.290 71 A HN 0.439 nan 8.150 nan 0.000 0.414 72 S N -1.124 114.662 115.700 0.143 0.000 2.618 72 S HA 0.969 5.439 4.470 -0.000 0.000 0.277 72 S C -0.137 174.594 174.600 0.218 0.000 1.138 72 S CA -0.074 58.264 58.200 0.229 0.000 0.844 72 S CB 1.526 64.918 63.200 0.320 0.000 1.127 72 S HN 2.489 nan 8.310 nan 0.000 0.474 73 G N -0.085 108.887 108.800 0.287 0.000 2.490 73 G HA2 0.602 4.562 3.960 -0.000 0.000 0.308 73 G HA3 0.602 4.562 3.960 -0.000 0.000 0.308 73 G C -1.640 173.457 174.900 0.329 0.000 1.286 73 G CA -0.566 44.660 45.100 0.209 0.000 0.825 73 G HN 0.877 nan 8.290 nan 0.000 0.479 74 T N 0.452 115.132 114.554 0.210 0.000 2.824 74 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 74 T C -0.001 174.787 174.700 0.147 0.000 0.993 74 T CA -0.327 61.902 62.100 0.215 0.000 0.967 74 T CB 1.819 70.811 68.868 0.206 0.000 0.960 74 T HN 0.520 nan 8.240 nan 0.000 0.441 75 V N 3.518 123.502 119.914 0.116 0.000 2.485 75 V HA 0.069 4.189 4.120 -0.000 0.000 0.287 75 V C 1.409 177.560 176.094 0.095 0.000 1.022 75 V CA 0.365 62.716 62.300 0.085 0.000 1.067 75 V CB 0.652 32.495 31.823 0.033 0.000 0.967 75 V HN 0.943 nan 8.190 nan 0.000 0.479 76 E N 4.467 124.737 120.200 0.117 0.000 2.132 76 E HA 0.147 4.496 4.350 -0.000 0.000 0.193 76 E C 0.721 177.360 176.600 0.064 0.000 0.951 76 E CA 0.776 57.253 56.400 0.129 0.000 0.843 76 E CB 0.374 30.213 29.700 0.231 0.000 0.807 76 E HN 0.663 nan 8.360 nan 0.000 0.467 77 K N -0.217 120.209 120.400 0.043 0.000 2.546 77 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 77 K C -1.562 175.035 176.600 -0.007 0.000 0.937 77 K CA -0.750 55.541 56.287 0.007 0.000 0.833 77 K CB 2.020 34.514 32.500 -0.010 0.000 1.378 77 K HN -0.011 nan 8.250 nan 0.000 0.432 78 V N -0.228 119.674 119.914 -0.020 0.000 2.815 78 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 78 V C 0.252 176.328 176.094 -0.031 0.000 1.064 78 V CA -0.474 61.806 62.300 -0.033 0.000 0.952 78 V CB 1.451 33.246 31.823 -0.045 0.000 1.020 78 V HN 0.822 nan 8.190 nan 0.000 0.439 79 G N 1.783 110.562 108.800 -0.034 0.000 2.606 79 G HA2 0.365 4.325 3.960 -0.000 0.000 0.252 79 G HA3 0.365 4.325 3.960 -0.000 0.000 0.252 79 G C 1.035 175.921 174.900 -0.024 0.000 1.206 79 G CA 0.146 45.227 45.100 -0.032 0.000 0.861 79 G HN 1.635 nan 8.290 nan 0.000 0.561 80 S N -0.225 115.462 115.700 -0.022 0.000 2.440 80 S HA -0.138 4.332 4.470 -0.000 0.000 0.240 80 S C 1.967 176.560 174.600 -0.011 0.000 1.014 80 S CA 1.589 59.779 58.200 -0.016 0.000 0.980 80 S CB -0.086 63.104 63.200 -0.016 0.000 0.775 80 S HN 0.347 nan 8.310 nan 0.000 0.499 81 S N 0.480 116.173 115.700 -0.010 0.000 2.535 81 S HA 0.290 4.760 4.470 -0.000 0.000 0.214 81 S C 0.350 174.957 174.600 0.012 0.000 0.980 81 S CA -0.267 57.931 58.200 -0.003 0.000 0.907 81 S CB 0.139 63.334 63.200 -0.008 0.000 0.790 81 S HN 0.362 nan 8.310 nan 0.000 0.510 82 V N 2.979 122.900 119.914 0.011 0.000 2.470 82 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 82 V C 0.718 176.832 176.094 0.033 0.000 1.040 82 V CA 0.434 62.754 62.300 0.033 0.000 1.008 82 V CB 0.989 32.800 31.823 -0.021 0.000 0.990 82 V HN 0.329 nan 8.190 nan 0.000 0.477 83 K N 2.280 122.738 120.400 0.098 0.000 2.464 83 K HA 0.116 4.436 4.320 -0.000 0.000 0.206 83 K C 1.462 178.116 176.600 0.089 0.000 1.186 83 K CA -0.062 56.265 56.287 0.067 0.000 0.990 83 K CB 0.291 32.824 32.500 0.055 0.000 1.003 83 K HN 0.897 nan 8.250 nan 0.000 0.562 84 H N 0.479 119.526 119.070 -0.038 0.000 2.539 84 H HA 0.245 4.801 4.556 -0.000 0.000 0.267 84 H C 0.209 175.519 175.328 -0.031 0.000 0.982 84 H CA 0.052 56.078 56.048 -0.038 0.000 1.146 84 H CB 0.061 29.790 29.762 -0.056 0.000 1.382 84 H HN -0.002 nan 8.280 nan 0.000 0.577 85 L N 1.400 122.402 121.223 -0.369 0.000 2.371 85 L HA 0.464 4.804 4.340 -0.000 0.000 0.262 85 L C -0.551 176.233 176.870 -0.143 0.000 1.006 85 L CA -1.106 53.558 54.840 -0.293 0.000 0.818 85 L CB 2.677 44.481 42.059 -0.426 0.000 1.354 85 L HN 0.123 nan 8.230 nan 0.000 0.415 86 K N 0.608 120.958 120.400 -0.082 0.000 2.512 86 K HA 0.677 4.997 4.320 -0.000 0.000 0.263 86 K C -3.034 173.556 176.600 -0.017 0.000 0.966 86 K CA -2.075 54.187 56.287 -0.041 0.000 0.851 86 K CB 1.938 34.424 32.500 -0.024 0.000 1.395 86 K HN 0.057 nan 8.250 nan 0.000 0.440 87 P HA -0.007 nan 4.420 nan 0.000 0.264 87 P C 0.515 177.832 177.300 0.029 0.000 1.183 87 P CA 1.625 64.737 63.100 0.020 0.000 0.763 87 P CB 0.532 32.244 31.700 0.020 0.000 0.807 88 G N 1.763 110.594 108.800 0.050 0.000 2.234 88 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.235 88 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.235 88 G C -0.073 174.861 174.900 0.056 0.000 0.997 88 G CA -0.334 44.801 45.100 0.058 0.000 0.623 88 G HN 0.509 nan 8.290 nan 0.000 0.514 89 D N 1.331 121.753 120.400 0.037 0.000 2.425 89 D HA 0.415 5.055 4.640 -0.000 0.000 0.247 89 D C 0.988 177.321 176.300 0.055 0.000 1.147 89 D CA 0.134 54.149 54.000 0.024 0.000 0.879 89 D CB 0.505 41.303 40.800 -0.004 0.000 1.179 89 D HN 0.414 nan 8.370 nan 0.000 0.456 90 R N 1.029 121.539 120.500 0.018 0.000 2.265 90 R HA 0.453 4.793 4.340 -0.000 0.000 0.314 90 R C -0.181 176.134 176.300 0.025 0.000 1.053 90 R CA -0.681 55.424 56.100 0.008 0.000 0.931 90 R CB 0.971 31.095 30.300 -0.294 0.000 1.024 90 R HN 0.251 nan 8.270 nan 0.000 0.457 91 V N -0.909 119.078 119.914 0.121 0.000 2.962 91 V HA 0.884 5.004 4.120 -0.000 0.000 0.313 91 V C -0.488 175.729 176.094 0.206 0.000 1.099 91 V CA -1.253 61.133 62.300 0.143 0.000 0.971 91 V CB 2.011 33.911 31.823 0.127 0.000 1.028 91 V HN 0.800 nan 8.190 nan 0.000 0.430 92 A N 3.787 126.770 122.820 0.272 0.000 2.305 92 A HA 0.883 5.203 4.320 -0.000 0.000 0.322 92 A C -0.425 177.389 177.584 0.383 0.000 1.187 92 A CA -0.694 51.558 52.037 0.358 0.000 0.825 92 A CB 0.500 19.763 19.000 0.439 0.000 1.164 92 A HN 0.917 nan 8.150 nan 0.000 0.498 93 I N 1.681 122.420 120.570 0.282 0.000 2.321 93 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 93 I C 0.375 176.432 176.117 -0.099 0.000 0.998 93 I CA -0.131 61.211 61.300 0.069 0.000 1.227 93 I CB 1.542 39.503 38.000 -0.065 0.000 1.368 93 I HN 0.804 nan 8.210 nan 0.000 0.466 94 E N 9.411 129.368 120.200 -0.406 0.000 2.105 94 E HA 0.218 4.568 4.350 -0.000 0.000 0.285 94 E C -1.670 174.794 176.600 -0.227 0.000 1.055 94 E CA -1.779 54.068 56.400 -0.922 0.000 0.843 94 E CB 1.068 30.169 29.700 -0.999 0.000 1.067 94 E HN 0.352 nan 8.360 nan 0.000 0.398 95 P HA -0.074 nan 4.420 nan 0.000 0.222 95 P C 0.400 177.450 177.300 -0.416 0.000 1.147 95 P CA 0.577 63.452 63.100 -0.375 0.000 0.790 95 P CB 0.204 31.489 31.700 -0.691 0.000 0.780 96 G N 0.192 108.851 108.800 -0.234 0.000 2.356 96 G HA2 0.508 4.468 3.960 -0.000 0.000 0.312 96 G HA3 0.508 4.468 3.960 -0.000 0.000 0.312 96 G C -0.745 173.994 174.900 -0.268 0.000 1.096 96 G CA -0.194 44.927 45.100 0.035 0.000 0.950 96 G HN 0.291 nan 8.290 nan 0.000 0.428 97 A N 5.095 127.750 122.820 -0.274 0.000 2.311 97 A HA 0.805 5.125 4.320 -0.000 0.000 0.306 97 A C -2.638 174.764 177.584 -0.303 0.000 1.189 97 A CA -1.556 50.014 52.037 -0.778 0.000 0.791 97 A CB 1.702 20.263 19.000 -0.733 0.000 1.172 97 A HN 0.472 nan 8.150 nan 0.000 0.481 98 P HA 0.168 nan 4.420 nan 0.000 0.266 98 P C 0.533 177.827 177.300 -0.011 0.000 1.195 98 P CA 0.024 63.112 63.100 -0.020 0.000 0.768 98 P CB 0.656 32.389 31.700 0.055 0.000 0.838 99 R N 1.387 121.914 120.500 0.044 0.000 2.223 99 R HA 0.044 4.384 4.340 -0.000 0.000 0.198 99 R C 0.594 176.916 176.300 0.037 0.000 0.984 99 R CA 0.744 56.862 56.100 0.031 0.000 1.018 99 R CB 0.329 30.664 30.300 0.058 0.000 0.945 99 R HN 0.651 nan 8.270 nan 0.000 0.479 100 E N -0.582 119.656 120.200 0.064 0.000 2.356 100 E HA 0.150 4.500 4.350 -0.000 0.000 0.275 100 E C -1.300 175.353 176.600 0.088 0.000 0.904 100 E CA -0.904 55.535 56.400 0.066 0.000 0.757 100 E CB 0.925 30.664 29.700 0.066 0.000 1.232 100 E HN -0.256 nan 8.360 nan 0.000 0.442 101 N N 2.522 121.267 118.700 0.074 0.000 3.050 101 N HA 0.034 4.774 4.740 -0.000 0.000 0.289 101 N C -1.124 174.436 175.510 0.084 0.000 1.209 101 N CA -0.108 52.993 53.050 0.084 0.000 1.154 101 N CB -0.194 38.329 38.487 0.060 0.000 1.444 101 N HN 0.545 nan 8.380 nan 0.000 0.529 102 D N -0.435 120.034 120.400 0.117 0.000 2.447 102 D HA 0.093 4.733 4.640 -0.000 0.000 0.265 102 D C 0.933 177.268 176.300 0.057 0.000 1.250 102 D CA -0.226 53.834 54.000 0.099 0.000 1.046 102 D CB 0.548 41.447 40.800 0.165 0.000 1.095 102 D HN 0.003 nan 8.370 nan 0.000 0.555 103 E N -0.728 119.437 120.200 -0.060 0.000 2.204 103 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 103 E C 1.911 178.399 176.600 -0.186 0.000 0.990 103 E CA 0.704 57.000 56.400 -0.172 0.000 0.821 103 E CB -0.457 29.059 29.700 -0.307 0.000 0.750 103 E HN 0.521 nan 8.360 nan 0.000 0.477 104 F N 0.247 120.247 119.950 0.083 0.000 2.146 104 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 104 F C 2.617 178.505 175.800 0.147 0.000 1.096 104 F CA 0.796 58.857 58.000 0.101 0.000 1.275 104 F CB -0.509 38.551 39.000 0.100 0.000 1.008 104 F HN 0.052 nan 8.300 nan 0.000 0.480 105 C N -0.098 119.401 119.300 0.331 0.000 2.453 105 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 105 C C 1.714 176.836 174.990 0.220 0.000 1.262 105 C CA 0.126 59.331 59.018 0.313 0.000 1.718 105 C CB -0.877 27.016 27.740 0.254 0.000 2.031 105 C HN 0.230 nan 8.230 nan 0.000 0.480 109 R N 1.344 121.965 120.500 0.201 0.000 3.220 109 R HA 0.254 4.593 4.340 -0.000 0.000 0.324 109 R C 1.215 177.615 176.300 0.168 0.000 1.283 109 R CA -0.692 55.488 56.100 0.133 0.000 1.387 109 R CB -0.256 30.168 30.300 0.206 0.000 1.413 109 R HN 0.484 nan 8.270 nan 0.000 0.610 110 Y N 0.200 120.646 120.300 0.243 0.000 2.384 110 Y HA -0.210 4.339 4.550 -0.000 0.000 0.289 110 Y C 1.780 177.785 175.900 0.176 0.000 1.152 110 Y CA 1.045 59.284 58.100 0.231 0.000 1.258 110 Y CB -0.553 38.059 38.460 0.253 0.000 0.979 110 Y HN 0.185 nan 8.280 nan 0.000 0.549 111 N N 1.701 120.342 118.700 -0.098 0.000 2.364 111 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 111 N C 1.137 176.721 175.510 0.124 0.000 1.022 111 N CA 1.534 54.593 53.050 0.015 0.000 0.883 111 N CB -0.733 37.651 38.487 -0.171 0.000 0.965 111 N HN 0.564 nan 8.380 nan 0.000 0.438 112 L N 0.250 121.467 121.223 -0.011 0.000 2.592 112 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 112 L C 0.916 177.460 176.870 -0.544 0.000 1.127 112 L CA -0.291 54.356 54.840 -0.321 0.000 0.884 112 L CB -0.087 41.669 42.059 -0.504 0.000 1.065 112 L HN 0.011 nan 8.230 nan 0.000 0.457 113 S N 1.071 116.705 115.700 -0.111 0.000 2.509 113 S HA 0.086 4.556 4.470 -0.000 0.000 0.287 113 S C -1.231 173.358 174.600 -0.019 0.000 1.248 113 S CA -1.159 57.064 58.200 0.038 0.000 1.089 113 S CB 0.807 64.136 63.200 0.215 0.000 0.900 113 S HN 0.003 nan 8.310 nan 0.000 0.496 114 P HA -0.106 nan 4.420 nan 0.000 0.216 114 P C 1.027 178.357 177.300 0.049 0.000 1.150 114 P CA 1.174 64.261 63.100 -0.022 0.000 0.843 114 P CB -0.015 31.695 31.700 0.017 0.000 0.787 115 S N -1.839 113.912 115.700 0.085 0.000 2.660 115 S HA 0.127 4.597 4.470 -0.000 0.000 0.227 115 S C 0.596 175.270 174.600 0.124 0.000 0.948 115 S CA -0.621 57.638 58.200 0.098 0.000 0.948 115 S CB -1.283 61.972 63.200 0.092 0.000 0.779 115 S HN 0.057 nan 8.310 nan 0.000 0.487 116 I N 2.110 122.760 120.570 0.134 0.000 2.813 116 I HA 0.234 4.403 4.170 -0.000 0.000 0.287 116 I C -0.027 176.212 176.117 0.203 0.000 1.196 116 I CA -0.623 60.775 61.300 0.164 0.000 1.421 116 I CB 0.478 38.590 38.000 0.187 0.000 1.365 116 I HN 0.386 nan 8.210 nan 0.000 0.591 117 F N 8.154 128.135 119.950 0.051 0.000 2.394 117 F HA 0.455 4.982 4.527 -0.000 0.000 0.340 117 F C -1.345 174.532 175.800 0.128 0.000 1.105 117 F CA -0.433 57.606 58.000 0.066 0.000 1.124 117 F CB 0.874 39.866 39.000 -0.013 0.000 1.145 117 F HN 0.340 nan 8.300 nan 0.000 0.505 118 F N 6.360 125.872 119.950 -0.730 0.000 2.617 118 F HA 0.370 4.897 4.527 -0.000 0.000 0.325 118 F C -0.643 174.770 175.800 -0.646 0.000 1.179 118 F CA -1.046 56.659 58.000 -0.491 0.000 0.965 118 F CB 0.554 39.389 39.000 -0.274 0.000 1.232 118 F HN 0.580 nan 8.300 nan 0.000 0.461 119 C N 5.212 124.085 119.300 -0.711 0.000 2.334 119 C HA 0.340 4.800 4.460 -0.000 0.000 0.395 119 C C 1.339 176.261 174.990 -0.113 0.000 1.507 119 C CA 1.025 59.844 59.018 -0.332 0.000 1.494 119 C CB -1.076 26.535 27.740 -0.216 0.000 2.509 119 C HN 1.333 nan 8.230 nan 0.000 0.599 120 A N 3.182 125.944 122.820 -0.095 0.000 2.887 120 A HA -0.180 4.140 4.320 -0.000 0.000 0.257 120 A C 0.416 177.915 177.584 -0.143 0.000 1.372 120 A CA 1.426 53.428 52.037 -0.059 0.000 0.879 120 A CB -2.135 16.926 19.000 0.102 0.000 1.082 120 A HN 0.905 nan 8.150 nan 0.000 0.703 121 T N 2.773 117.246 114.554 -0.134 0.000 2.788 121 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 121 T C -2.443 172.179 174.700 -0.129 0.000 1.009 121 T CA -0.860 61.138 62.100 -0.170 0.000 0.949 121 T CB 1.853 70.625 68.868 -0.159 0.000 0.946 121 T HN 0.344 nan 8.240 nan 0.000 0.453 122 P HA 0.047 nan 4.420 nan 0.000 0.263 122 P C -2.197 175.154 177.300 0.085 0.000 1.175 122 P CA -0.786 62.286 63.100 -0.047 0.000 0.761 122 P CB 0.267 31.944 31.700 -0.039 0.000 0.794 123 P HA 0.158 nan 4.420 nan 0.000 0.254 123 P C -0.642 176.668 177.300 0.016 0.000 1.494 123 P CA 0.072 63.184 63.100 0.019 0.000 0.961 123 P CB 0.366 32.090 31.700 0.039 0.000 1.493 124 D N 1.072 121.443 120.400 -0.048 0.000 2.280 124 D HA 0.148 4.788 4.640 -0.000 0.000 0.243 124 D C 0.126 176.393 176.300 -0.055 0.000 1.129 124 D CA 0.111 54.054 54.000 -0.095 0.000 0.848 124 D CB 0.934 41.404 40.800 -0.551 0.000 1.107 124 D HN 0.007 nan 8.370 nan 0.000 0.471 125 D N 1.027 121.496 120.400 0.115 0.000 2.424 125 D HA 0.237 4.877 4.640 -0.000 0.000 0.244 125 D C 0.978 177.359 176.300 0.134 0.000 1.134 125 D CA 0.087 54.157 54.000 0.117 0.000 0.881 125 D CB 1.179 42.090 40.800 0.185 0.000 1.191 125 D HN 0.344 nan 8.370 nan 0.000 0.445 126 G N 0.734 109.541 108.800 0.012 0.000 2.508 126 G HA2 0.112 4.072 3.960 -0.000 0.000 0.278 126 G HA3 0.112 4.072 3.960 -0.000 0.000 0.278 126 G C 0.518 175.288 174.900 -0.217 0.000 1.389 126 G CA -0.598 44.460 45.100 -0.070 0.000 1.050 126 G HN 0.676 nan 8.290 nan 0.000 0.522 127 N N -1.036 117.434 118.700 -0.383 0.000 2.282 127 N HA 0.109 4.849 4.740 -0.000 0.000 0.240 127 N C -0.145 175.209 175.510 -0.260 0.000 1.182 127 N CA -0.295 52.434 53.050 -0.535 0.000 0.874 127 N CB 0.540 38.423 38.487 -1.007 0.000 1.126 127 N HN 0.154 nan 8.380 nan 0.000 0.516 128 L N 2.503 123.623 121.223 -0.171 0.000 2.395 128 L HA 0.280 4.620 4.340 -0.000 0.000 0.268 128 L C -0.193 176.595 176.870 -0.137 0.000 1.223 128 L CA -0.367 54.397 54.840 -0.127 0.000 1.093 128 L CB -0.417 41.590 42.059 -0.087 0.000 1.349 128 L HN 0.527 nan 8.230 nan 0.000 0.427 129 C N -0.140 119.083 119.300 -0.127 0.000 3.260 129 C HA 0.446 4.906 4.460 -0.000 0.000 0.366 129 C C 1.251 176.165 174.990 -0.128 0.000 1.537 129 C CA -1.012 57.941 59.018 -0.108 0.000 1.160 129 C CB 1.769 29.460 27.740 -0.080 0.000 1.760 129 C HN 0.528 nan 8.230 nan 0.000 0.432 130 R N 0.069 120.492 120.500 -0.127 0.000 2.066 130 R HA 0.309 4.649 4.340 -0.000 0.000 0.224 130 R C -0.417 175.507 176.300 -0.626 0.000 1.122 130 R CA 1.226 57.109 56.100 -0.361 0.000 0.974 130 R CB -0.447 29.679 30.300 -0.289 0.000 0.871 130 R HN 0.725 nan 8.270 nan 0.000 0.435 131 F N -0.449 119.538 119.950 0.062 0.000 2.529 131 F HA 0.363 4.890 4.527 -0.000 0.000 0.320 131 F C -0.624 175.271 175.800 0.157 0.000 1.118 131 F CA -1.273 56.781 58.000 0.090 0.000 0.915 131 F CB 1.756 40.792 39.000 0.059 0.000 1.161 131 F HN -0.149 nan 8.300 nan 0.000 0.445 132 Y N 3.592 123.994 120.300 0.170 0.000 2.470 132 Y HA 0.486 5.036 4.550 -0.000 0.000 0.341 132 Y C -1.296 174.672 175.900 0.112 0.000 1.021 132 Y CA -1.424 56.743 58.100 0.112 0.000 1.025 132 Y CB 1.615 40.106 38.460 0.052 0.000 1.266 132 Y HN 0.639 nan 8.280 nan 0.000 0.448 133 K N 3.638 123.687 120.400 -0.585 0.000 2.156 133 K HA 0.695 5.015 4.320 -0.000 0.000 0.250 133 K C -1.803 174.406 176.600 -0.652 0.000 0.955 133 K CA -0.730 55.300 56.287 -0.428 0.000 0.855 133 K CB 2.268 34.621 32.500 -0.245 0.000 1.101 133 K HN 0.840 nan 8.250 nan 0.000 0.434 134 H N -0.123 118.700 119.070 -0.412 0.000 3.064 134 H HA 0.196 4.752 4.556 -0.000 0.000 0.352 134 H C -1.393 173.838 175.328 -0.161 0.000 1.260 134 H CA -0.721 55.145 56.048 -0.303 0.000 1.160 134 H CB 1.650 31.384 29.762 -0.046 0.000 1.879 134 H HN 0.812 nan 8.280 nan 0.000 0.544 135 N N 1.949 120.362 118.700 -0.478 0.000 2.411 135 N HA -0.038 4.702 4.740 -0.000 0.000 0.261 135 N C 0.807 176.303 175.510 -0.024 0.000 1.248 135 N CA 0.810 53.724 53.050 -0.226 0.000 0.885 135 N CB 1.039 39.397 38.487 -0.215 0.000 1.062 135 N HN 0.728 nan 8.380 nan 0.000 0.471 136 A N 4.290 127.110 122.820 -0.001 0.000 2.019 136 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 136 A C 2.062 179.689 177.584 0.071 0.000 1.164 136 A CA 1.735 53.801 52.037 0.049 0.000 0.644 136 A CB -0.535 18.517 19.000 0.087 0.000 0.805 136 A HN 0.818 nan 8.150 nan 0.000 0.449 137 A N -1.840 120.946 122.820 -0.057 0.000 2.121 137 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 137 A C 1.191 178.322 177.584 -0.756 0.000 1.154 137 A CA 0.745 52.555 52.037 -0.379 0.000 0.679 137 A CB -0.521 18.226 19.000 -0.423 0.000 0.795 137 A HN 0.459 nan 8.150 nan 0.000 0.458 138 F N -1.212 118.589 119.950 -0.248 0.000 2.684 138 F HA 0.259 4.786 4.527 -0.000 0.000 0.298 138 F C 0.107 175.798 175.800 -0.182 0.000 1.120 138 F CA -0.569 57.294 58.000 -0.229 0.000 1.332 138 F CB 0.376 39.354 39.000 -0.037 0.000 0.986 138 F HN 0.006 nan 8.300 nan 0.000 0.524 139 C N 0.405 119.573 119.300 -0.220 0.000 2.340 139 C HA 0.552 5.012 4.460 -0.000 0.000 0.323 139 C C -0.649 174.196 174.990 -0.241 0.000 1.260 139 C CA -1.024 57.958 59.018 -0.060 0.000 1.464 139 C CB -0.554 27.203 27.740 0.028 0.000 2.156 139 C HN 0.230 nan 8.230 nan 0.000 0.476 140 Y N 1.422 121.787 120.300 0.108 0.000 2.352 140 Y HA 0.417 4.967 4.550 -0.000 0.000 0.339 140 Y C 0.492 176.454 175.900 0.104 0.000 0.992 140 Y CA -0.710 57.468 58.100 0.129 0.000 1.100 140 Y CB 0.884 39.466 38.460 0.202 0.000 1.192 140 Y HN 0.534 nan 8.280 nan 0.000 0.458 141 K N 3.732 124.244 120.400 0.188 0.000 2.451 141 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 141 K C -0.968 175.687 176.600 0.092 0.000 1.020 141 K CA -0.075 56.272 56.287 0.101 0.000 1.008 141 K CB 0.340 32.875 32.500 0.058 0.000 0.917 141 K HN 0.717 nan 8.250 nan 0.000 0.478 142 L N 6.709 127.947 121.223 0.026 0.000 2.312 142 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 142 L C -1.959 174.877 176.870 -0.057 0.000 1.070 142 L CA -2.312 52.512 54.840 -0.027 0.000 0.805 142 L CB 1.241 43.233 42.059 -0.112 0.000 1.174 142 L HN 0.588 nan 8.230 nan 0.000 0.434 143 P HA 0.085 nan 4.420 nan 0.000 0.272 143 P C -0.208 177.041 177.300 -0.085 0.000 1.240 143 P CA -0.396 62.673 63.100 -0.050 0.000 0.791 143 P CB 0.657 32.334 31.700 -0.038 0.000 0.978 144 D N 0.474 120.830 120.400 -0.074 0.000 2.218 144 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 144 D C 1.100 177.346 176.300 -0.090 0.000 0.976 144 D CA 1.218 55.165 54.000 -0.088 0.000 0.853 144 D CB -0.487 40.277 40.800 -0.059 0.000 0.939 144 D HN 0.455 nan 8.370 nan 0.000 0.481 145 N N 0.401 119.059 118.700 -0.070 0.000 2.362 145 N HA -0.035 4.705 4.740 -0.000 0.000 0.204 145 N C -0.542 174.925 175.510 -0.072 0.000 1.166 145 N CA 0.007 53.019 53.050 -0.062 0.000 0.831 145 N CB 0.249 38.710 38.487 -0.044 0.000 1.008 145 N HN -0.099 nan 8.380 nan 0.000 0.472 146 V N 1.270 121.124 119.914 -0.099 0.000 2.444 146 V HA 0.306 4.426 4.120 -0.000 0.000 0.294 146 V C 0.505 176.505 176.094 -0.157 0.000 1.022 146 V CA -0.863 61.375 62.300 -0.104 0.000 0.850 146 V CB 1.339 33.105 31.823 -0.095 0.000 0.992 146 V HN 0.383 nan 8.190 nan 0.000 0.426 147 T N 1.040 115.524 114.554 -0.117 0.000 2.766 147 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 147 T C 1.002 175.628 174.700 -0.124 0.000 1.024 147 T CA 0.090 62.114 62.100 -0.126 0.000 1.018 147 T CB 0.492 69.348 68.868 -0.020 0.000 1.002 147 T HN 0.286 nan 8.240 nan 0.000 0.532 148 F N 0.351 120.226 119.950 -0.125 0.000 2.171 148 F HA 0.015 4.542 4.527 -0.000 0.000 0.300 148 F C 2.798 178.584 175.800 -0.022 0.000 1.090 148 F CA 1.440 59.355 58.000 -0.142 0.000 1.293 148 F CB -0.284 38.460 39.000 -0.427 0.000 1.013 148 F HN 0.701 nan 8.300 nan 0.000 0.486 149 E N 0.016 120.334 120.200 0.197 0.000 2.106 149 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 149 E C 2.004 178.643 176.600 0.066 0.000 0.984 149 E CA 1.186 57.663 56.400 0.130 0.000 0.806 149 E CB -0.209 29.554 29.700 0.105 0.000 0.750 149 E HN 0.528 nan 8.360 nan 0.000 0.458 150 E N 0.102 120.321 120.200 0.031 0.000 2.110 150 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 150 E C 2.199 178.789 176.600 -0.018 0.000 0.988 150 E CA 0.810 57.203 56.400 -0.012 0.000 0.804 150 E CB -0.163 29.515 29.700 -0.037 0.000 0.745 150 E HN 0.300 nan 8.360 nan 0.000 0.458 151 G N 1.186 109.994 108.800 0.014 0.000 2.422 151 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 151 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 151 G C 1.658 176.608 174.900 0.083 0.000 1.146 151 G CA 0.869 45.995 45.100 0.045 0.000 0.769 151 G HN 0.345 nan 8.290 nan 0.000 0.547 152 A N 0.361 123.240 122.820 0.098 0.000 1.968 152 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 152 A C 2.307 179.915 177.584 0.040 0.000 1.169 152 A CA 0.831 52.923 52.037 0.093 0.000 0.638 152 A CB -0.289 18.765 19.000 0.091 0.000 0.812 152 A HN 0.340 nan 8.150 nan 0.000 0.446 153 L N -0.294 120.931 121.223 0.003 0.000 2.465 153 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 153 L C 2.022 178.821 176.870 -0.118 0.000 1.145 153 L CA 0.307 55.126 54.840 -0.035 0.000 0.834 153 L CB -0.366 41.675 42.059 -0.030 0.000 0.944 153 L HN 0.382 nan 8.230 nan 0.000 0.451 154 I N -0.525 119.931 120.570 -0.191 0.000 2.361 154 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 154 I C 2.681 178.428 176.117 -0.616 0.000 1.133 154 I CA 0.931 61.948 61.300 -0.471 0.000 1.413 154 I CB -0.225 37.365 38.000 -0.683 0.000 1.073 154 I HN 0.335 nan 8.210 nan 0.000 0.424 155 E N 1.682 121.730 120.200 -0.253 0.000 2.023 155 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 155 E C -0.504 176.089 176.600 -0.013 0.000 1.003 155 E CA 1.901 58.282 56.400 -0.031 0.000 0.809 155 E CB -1.191 28.688 29.700 0.298 0.000 0.755 155 E HN 0.297 nan 8.360 nan 0.000 0.449 156 P HA -0.123 nan 4.420 nan 0.000 0.219 156 P C 1.925 179.222 177.300 -0.005 0.000 1.150 156 P CA 0.776 63.917 63.100 0.067 0.000 0.814 156 P CB -0.140 31.595 31.700 0.058 0.000 0.787 157 L N 0.442 121.603 121.223 -0.104 0.000 2.079 157 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 157 L C 2.358 179.138 176.870 -0.149 0.000 1.081 157 L CA 1.910 56.672 54.840 -0.130 0.000 0.752 157 L CB -1.359 40.586 42.059 -0.191 0.000 0.896 157 L HN -0.145 nan 8.230 nan 0.000 0.433 158 S N -1.418 114.110 115.700 -0.287 0.000 2.419 158 S HA -0.131 4.338 4.470 -0.000 0.000 0.233 158 S C 1.935 176.589 174.600 0.090 0.000 1.016 158 S CA 1.201 59.233 58.200 -0.281 0.000 0.974 158 S CB -0.299 62.413 63.200 -0.812 0.000 0.786 158 S HN 0.350 nan 8.310 nan 0.000 0.492 159 V N 1.471 121.506 119.914 0.202 0.000 2.358 159 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 159 V C 2.599 178.795 176.094 0.170 0.000 1.047 159 V CA 1.925 64.395 62.300 0.283 0.000 1.035 159 V CB -1.375 30.578 31.823 0.217 0.000 0.658 159 V HN 0.574 nan 8.190 nan 0.000 0.452 160 G N -0.284 108.569 108.800 0.088 0.000 2.402 160 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 160 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 160 G C 1.585 176.517 174.900 0.054 0.000 1.162 160 G CA 0.875 46.007 45.100 0.053 0.000 0.777 160 G HN 0.473 nan 8.290 nan 0.000 0.539 161 I N -0.124 120.474 120.570 0.046 0.000 2.179 161 I HA -0.180 3.989 4.170 -0.000 0.000 0.242 161 I C 2.528 178.713 176.117 0.115 0.000 1.088 161 I CA 1.497 62.826 61.300 0.047 0.000 1.357 161 I CB -0.323 37.680 38.000 0.005 0.000 1.051 161 I HN 0.189 nan 8.210 nan 0.000 0.409 162 H N 1.078 120.190 119.070 0.069 0.000 2.353 162 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 162 H C 2.131 177.496 175.328 0.062 0.000 1.090 162 H CA 1.697 57.799 56.048 0.090 0.000 1.327 162 H CB -0.041 29.812 29.762 0.152 0.000 1.383 162 H HN 0.305 nan 8.280 nan 0.000 0.508 163 A N -0.479 122.380 122.820 0.064 0.000 1.902 163 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 163 A C 2.756 180.322 177.584 -0.031 0.000 1.181 163 A CA 1.475 53.503 52.037 -0.015 0.000 0.623 163 A CB -1.180 17.840 19.000 0.034 0.000 0.818 163 A HN 0.628 nan 8.150 nan 0.000 0.443 164 C N -1.096 118.205 119.300 0.001 0.000 2.440 164 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 164 C C 2.876 177.863 174.990 -0.006 0.000 1.295 164 C CA 0.950 59.971 59.018 0.006 0.000 1.738 164 C CB -1.307 26.443 27.740 0.016 0.000 1.987 164 C HN 0.595 nan 8.230 nan 0.000 0.492 165 R N 0.449 120.936 120.500 -0.021 0.000 2.073 165 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 165 R C 2.471 178.735 176.300 -0.060 0.000 1.134 165 R CA 1.060 57.145 56.100 -0.026 0.000 0.952 165 R CB -0.279 30.017 30.300 -0.006 0.000 0.850 165 R HN 0.534 nan 8.270 nan 0.000 0.433 166 R N -0.250 120.164 120.500 -0.142 0.000 2.152 166 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 166 R C 2.129 178.392 176.300 -0.061 0.000 1.117 166 R CA 1.375 57.390 56.100 -0.142 0.000 0.981 166 R CB -0.302 29.855 30.300 -0.239 0.000 0.870 166 R HN 0.338 nan 8.270 nan 0.000 0.451 167 G N -0.588 108.190 108.800 -0.037 0.000 2.712 167 G HA2 0.079 4.039 3.960 -0.000 0.000 0.212 167 G HA3 0.079 4.039 3.960 -0.000 0.000 0.212 167 G C 0.892 175.813 174.900 0.036 0.000 1.142 167 G CA 0.487 45.586 45.100 -0.002 0.000 0.789 167 G HN 0.452 nan 8.290 nan 0.000 0.535 168 G N -0.668 108.156 108.800 0.039 0.000 2.147 168 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 168 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 168 G C 0.290 175.272 174.900 0.135 0.000 1.005 168 G CA 0.052 45.196 45.100 0.073 0.000 0.713 168 G HN 0.699 nan 8.290 nan 0.000 0.515 169 V N 0.506 120.492 119.914 0.119 0.000 2.599 169 V HA 0.532 4.652 4.120 -0.000 0.000 0.300 169 V C 0.967 177.031 176.094 -0.050 0.000 1.034 169 V CA 1.490 63.890 62.300 0.166 0.000 1.115 169 V CB 1.147 33.032 31.823 0.105 0.000 0.934 169 V HN 0.701 nan 8.190 nan 0.000 0.485 170 T N 4.108 118.455 114.554 -0.345 0.000 2.645 170 T HA 0.434 4.784 4.350 -0.000 0.000 0.300 170 T C -0.946 173.536 174.700 -0.364 0.000 1.210 170 T CA -0.829 61.057 62.100 -0.357 0.000 1.034 170 T CB 0.984 69.648 68.868 -0.340 0.000 1.537 170 T HN 0.470 nan 8.240 nan 0.000 0.492 171 L N 2.374 123.463 121.223 -0.222 0.000 2.640 171 L HA 0.355 4.695 4.340 -0.000 0.000 0.280 171 L C 1.590 178.396 176.870 -0.107 0.000 1.229 171 L CA 2.495 57.257 54.840 -0.129 0.000 0.919 171 L CB -0.279 41.728 42.059 -0.086 0.000 1.168 171 L HN 1.111 nan 8.230 nan 0.000 0.496 172 G N 2.177 110.960 108.800 -0.029 0.000 2.205 172 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 172 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 172 G C 0.572 175.542 174.900 0.117 0.000 0.980 172 G CA 0.469 45.587 45.100 0.030 0.000 0.632 172 G HN 0.837 nan 8.290 nan 0.000 0.533 173 H N 0.924 119.994 119.070 -0.001 0.000 2.852 173 H HA 0.330 4.886 4.556 -0.000 0.000 0.362 173 H C 0.145 175.473 175.328 0.000 0.000 1.122 173 H CA 0.027 56.074 56.048 -0.000 0.000 1.419 173 H CB 0.503 30.264 29.762 -0.001 0.000 1.401 173 H HN -0.026 nan 8.280 nan 0.000 0.609 174 K N 2.779 123.221 120.400 0.071 0.000 2.265 174 K HA 0.318 4.638 4.320 -0.000 0.000 0.267 174 K C -1.015 175.582 176.600 -0.005 0.000 0.994 174 K CA -0.590 55.712 56.287 0.024 0.000 0.860 174 K CB 1.932 34.433 32.500 0.001 0.000 1.099 174 K HN 0.215 nan 8.250 nan 0.000 0.448 175 V N 3.550 123.474 119.914 0.016 0.000 2.604 175 V HA 0.386 4.505 4.120 -0.000 0.000 0.305 175 V C -0.678 175.419 176.094 0.005 0.000 1.043 175 V CA -1.158 61.146 62.300 0.007 0.000 0.888 175 V CB 2.008 33.850 31.823 0.032 0.000 0.995 175 V HN 0.568 nan 8.190 nan 0.000 0.429 176 L N 5.838 127.060 121.223 -0.001 0.000 2.296 176 L HA 0.717 5.057 4.340 -0.000 0.000 0.286 176 L C -0.620 176.253 176.870 0.006 0.000 1.023 176 L CA 0.066 54.908 54.840 0.004 0.000 0.812 176 L CB 1.635 43.696 42.059 0.004 0.000 1.223 176 L HN 0.442 nan 8.230 nan 0.000 0.421 177 V N 4.901 124.820 119.914 0.008 0.000 2.357 177 V HA 0.314 4.434 4.120 -0.000 0.000 0.284 177 V C -0.395 175.705 176.094 0.009 0.000 1.018 177 V CA -0.546 61.759 62.300 0.009 0.000 0.841 177 V CB 1.226 33.055 31.823 0.010 0.000 0.991 177 V HN 0.887 nan 8.190 nan 0.000 0.437 178 C N 4.557 123.862 119.300 0.008 0.000 2.281 178 C HA 0.813 5.273 4.460 -0.000 0.000 0.336 178 C C 0.902 175.898 174.990 0.009 0.000 1.217 178 C CA -0.179 58.844 59.018 0.009 0.000 1.730 178 C CB -0.737 27.008 27.740 0.008 0.000 2.338 178 C HN 1.326 nan 8.230 nan 0.000 0.521 179 G N 2.549 111.354 108.800 0.008 0.000 3.069 179 G HA2 0.393 4.353 3.960 -0.000 0.000 0.686 179 G HA3 0.393 4.353 3.960 -0.000 0.000 0.686 179 G C -0.282 174.623 174.900 0.008 0.000 1.161 179 G CA -0.186 44.919 45.100 0.009 0.000 0.804 179 G HN 1.425 nan 8.290 nan 0.000 0.608 180 A N 1.435 124.258 122.820 0.005 0.000 2.701 180 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 180 A C 1.300 178.884 177.584 0.000 0.000 1.197 180 A CA 1.106 53.144 52.037 0.003 0.000 0.963 180 A CB -0.117 18.883 19.000 -0.001 0.000 1.175 180 A HN 2.164 nan 8.150 nan 0.000 0.531 181 G N 0.219 109.023 108.800 0.006 0.000 2.588 181 G HA2 0.430 4.390 3.960 -0.000 0.000 0.278 181 G HA3 0.430 4.390 3.960 -0.000 0.000 0.278 181 G C -0.704 174.205 174.900 0.015 0.000 1.307 181 G CA -0.820 44.284 45.100 0.007 0.000 1.016 181 G HN 0.108 nan 8.290 nan 0.000 0.503 182 P HA -0.118 nan 4.420 nan 0.000 0.217 182 P C 1.773 179.094 177.300 0.035 0.000 1.148 182 P CA 0.842 63.961 63.100 0.031 0.000 0.828 182 P CB 0.173 31.904 31.700 0.053 0.000 0.783 183 I N -0.337 120.259 120.570 0.044 0.000 2.286 183 I HA -0.038 4.132 4.170 -0.000 0.000 0.245 183 I C 1.915 178.050 176.117 0.030 0.000 1.104 183 I CA 0.831 62.157 61.300 0.044 0.000 1.397 183 I CB -2.103 35.927 38.000 0.049 0.000 1.072 183 I HN -0.087 nan 8.210 nan 0.000 0.417 187 T N 2.344 116.904 114.554 0.011 0.000 2.777 187 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 187 T C 1.782 176.487 174.700 0.009 0.000 1.040 187 T CA 2.500 64.608 62.100 0.014 0.000 1.141 187 T CB -0.254 68.626 68.868 0.020 0.000 0.868 187 T HN 0.573 nan 8.240 nan 0.000 0.444 188 L N 1.168 122.395 121.223 0.007 0.000 2.012 188 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 188 L C 2.127 178.997 176.870 0.000 0.000 1.073 188 L CA 1.686 56.529 54.840 0.005 0.000 0.748 188 L CB -0.869 41.192 42.059 0.004 0.000 0.891 188 L HN 0.231 nan 8.230 nan 0.000 0.431 189 L N -1.301 119.919 121.223 -0.005 0.000 2.042 189 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 189 L C 2.479 179.341 176.870 -0.014 0.000 1.076 189 L CA 1.251 56.084 54.840 -0.012 0.000 0.749 189 L CB -0.673 41.375 42.059 -0.019 0.000 0.893 189 L HN 0.179 nan 8.230 nan 0.000 0.432 190 V N -0.110 119.797 119.914 -0.013 0.000 2.358 190 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 190 V C 2.742 178.833 176.094 -0.005 0.000 1.047 190 V CA 1.682 63.974 62.300 -0.014 0.000 1.035 190 V CB -0.779 31.037 31.823 -0.011 0.000 0.658 190 V HN 0.469 nan 8.190 nan 0.000 0.452 191 A N -0.183 122.640 122.820 0.005 0.000 1.908 191 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 191 A C 2.279 179.868 177.584 0.008 0.000 1.181 191 A CA 1.763 53.808 52.037 0.014 0.000 0.627 191 A CB -0.415 18.599 19.000 0.023 0.000 0.818 191 A HN 0.413 nan 8.150 nan 0.000 0.445 192 K N 0.169 120.571 120.400 0.003 0.000 2.057 192 K HA 0.082 4.402 4.320 -0.000 0.000 0.206 192 K C 1.422 178.018 176.600 -0.007 0.000 1.050 192 K CA 0.891 57.177 56.287 -0.000 0.000 0.935 192 K CB -1.117 31.382 32.500 -0.002 0.000 0.715 192 K HN 0.506 nan 8.250 nan 0.000 0.439 196 A N 0.749 123.572 122.820 0.006 0.000 2.520 196 A HA 0.658 4.978 4.320 -0.000 0.000 0.245 196 A C 1.704 179.307 177.584 0.030 0.000 1.072 196 A CA 1.000 53.060 52.037 0.039 0.000 0.761 196 A CB 0.722 19.754 19.000 0.053 0.000 1.004 196 A HN 1.292 nan 8.150 nan 0.000 0.499 197 A N 2.091 124.935 122.820 0.041 0.000 1.897 197 A HA 0.082 4.402 4.320 -0.000 0.000 0.215 197 A C 1.013 178.611 177.584 0.023 0.000 1.181 197 A CA 1.155 53.209 52.037 0.028 0.000 0.620 197 A CB -0.051 18.968 19.000 0.032 0.000 0.821 197 A HN 0.822 nan 8.150 nan 0.000 0.443 198 Q N -0.784 119.034 119.800 0.029 0.000 2.315 198 Q HA 0.547 4.887 4.340 -0.000 0.000 0.273 198 Q C -1.961 174.052 176.000 0.022 0.000 1.053 198 Q CA -0.420 55.395 55.803 0.021 0.000 0.817 198 Q CB 2.585 31.333 28.738 0.017 0.000 1.326 198 Q HN 0.080 nan 8.270 nan 0.000 0.423 199 V N 2.221 122.144 119.914 0.016 0.000 2.483 199 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 199 V C -0.350 175.750 176.094 0.010 0.000 1.027 199 V CA -0.716 61.593 62.300 0.015 0.000 0.855 199 V CB 2.005 33.836 31.823 0.014 0.000 0.995 199 V HN 0.524 nan 8.190 nan 0.000 0.424 200 V N 5.620 125.540 119.914 0.009 0.000 2.435 200 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 200 V C -0.194 175.904 176.094 0.007 0.000 1.030 200 V CA -0.552 61.752 62.300 0.007 0.000 0.881 200 V CB 1.850 33.678 31.823 0.007 0.000 0.983 200 V HN 0.599 nan 8.190 nan 0.000 0.445 201 V N 3.603 123.521 119.914 0.006 0.000 2.604 201 V HA 0.694 4.814 4.120 -0.000 0.000 0.305 201 V C 0.179 176.276 176.094 0.005 0.000 1.043 201 V CA -0.442 61.862 62.300 0.006 0.000 0.888 201 V CB 2.238 34.064 31.823 0.005 0.000 0.995 201 V HN 1.032 nan 8.190 nan 0.000 0.429 202 T N 0.143 114.700 114.554 0.006 0.000 2.932 202 T HA 0.806 5.156 4.350 -0.000 0.000 0.289 202 T C -1.069 173.634 174.700 0.005 0.000 1.039 202 T CA -0.566 61.537 62.100 0.006 0.000 1.024 202 T CB 2.462 71.335 68.868 0.009 0.000 1.090 202 T HN 0.802 nan 8.240 nan 0.000 0.496 203 D N 0.388 120.791 120.400 0.004 0.000 2.742 203 D HA 0.133 4.773 4.640 -0.000 0.000 0.262 203 D C 0.454 176.755 176.300 0.002 0.000 1.240 203 D CA -0.558 53.443 54.000 0.003 0.000 0.752 203 D CB 1.665 42.466 40.800 0.001 0.000 1.290 203 D HN 0.549 nan 8.370 nan 0.000 0.420 204 L N 0.500 121.724 121.223 0.002 0.000 2.341 204 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 204 L C 1.396 178.265 176.870 -0.001 0.000 1.115 204 L CA 0.661 55.502 54.840 0.002 0.000 0.820 204 L CB -0.070 41.991 42.059 0.003 0.000 0.944 204 L HN 0.128 nan 8.230 nan 0.000 0.452 205 S N -0.199 115.499 115.700 -0.003 0.000 2.438 205 S HA 0.487 4.957 4.470 -0.000 0.000 0.293 205 S C 1.003 175.600 174.600 -0.005 0.000 1.141 205 S CA -0.169 58.028 58.200 -0.005 0.000 1.080 205 S CB 1.837 65.031 63.200 -0.009 0.000 0.978 205 S HN 0.219 nan 8.310 nan 0.000 0.479 206 A N 4.656 127.474 122.820 -0.004 0.000 1.933 206 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 206 A C 2.140 179.721 177.584 -0.005 0.000 1.175 206 A CA 2.171 54.206 52.037 -0.004 0.000 0.628 206 A CB -1.419 17.579 19.000 -0.003 0.000 0.814 206 A HN 0.819 nan 8.150 nan 0.000 0.444 207 T N -0.232 114.318 114.554 -0.007 0.000 2.708 207 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 207 T C 2.057 176.751 174.700 -0.010 0.000 1.037 207 T CA 1.566 63.662 62.100 -0.008 0.000 1.146 207 T CB -0.243 68.619 68.868 -0.010 0.000 0.865 207 T HN 0.511 nan 8.240 nan 0.000 0.435 208 R N 0.467 120.960 120.500 -0.012 0.000 2.096 208 R HA 0.068 4.407 4.340 -0.000 0.000 0.235 208 R C 2.461 178.756 176.300 -0.008 0.000 1.127 208 R CA 0.933 57.026 56.100 -0.012 0.000 0.968 208 R CB -0.502 29.789 30.300 -0.014 0.000 0.861 208 R HN 0.373 nan 8.270 nan 0.000 0.440 209 L N -0.104 121.116 121.223 -0.006 0.000 2.093 209 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 209 L C 2.628 179.496 176.870 -0.004 0.000 1.085 209 L CA 0.967 55.805 54.840 -0.004 0.000 0.755 209 L CB -0.423 41.634 42.059 -0.002 0.000 0.904 209 L HN 0.197 nan 8.230 nan 0.000 0.435 210 S N -0.252 115.445 115.700 -0.005 0.000 2.368 210 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 210 S C 2.179 176.776 174.600 -0.006 0.000 1.030 210 S CA 1.304 59.501 58.200 -0.005 0.000 0.999 210 S CB -0.056 63.140 63.200 -0.005 0.000 0.844 210 S HN 0.191 nan 8.310 nan 0.000 0.459 211 K N 1.276 121.671 120.400 -0.007 0.000 2.057 211 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 211 K C 2.243 178.839 176.600 -0.006 0.000 1.050 211 K CA 1.293 57.575 56.287 -0.008 0.000 0.935 211 K CB -0.976 31.519 32.500 -0.009 0.000 0.715 211 K HN 0.393 nan 8.250 nan 0.000 0.439 212 A N 1.853 124.670 122.820 -0.005 0.000 1.908 212 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 212 A C 2.108 179.690 177.584 -0.003 0.000 1.181 212 A CA 1.611 53.646 52.037 -0.003 0.000 0.627 212 A CB -0.339 18.660 19.000 -0.002 0.000 0.818 212 A HN 0.184 nan 8.150 nan 0.000 0.445 213 K N -0.087 120.311 120.400 -0.003 0.000 2.063 213 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 213 K C 1.853 178.450 176.600 -0.004 0.000 1.048 213 K CA 1.695 57.980 56.287 -0.003 0.000 0.928 213 K CB -0.432 32.066 32.500 -0.003 0.000 0.713 213 K HN 0.726 nan 8.250 nan 0.000 0.442 214 E N 0.611 120.808 120.200 -0.005 0.000 2.118 214 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 214 E C 1.828 178.423 176.600 -0.007 0.000 0.992 214 E CA 1.290 57.686 56.400 -0.007 0.000 0.804 214 E CB -0.233 29.463 29.700 -0.008 0.000 0.741 214 E HN 0.482 nan 8.360 nan 0.000 0.458 215 I N -3.853 116.713 120.570 -0.007 0.000 3.812 215 I HA 0.376 4.546 4.170 -0.000 0.000 0.320 215 I C 1.158 177.271 176.117 -0.007 0.000 1.276 215 I CA 0.454 61.749 61.300 -0.008 0.000 1.164 215 I CB 0.595 38.590 38.000 -0.009 0.000 1.009 215 I HN 0.106 nan 8.210 nan 0.000 0.431 216 G N 1.061 109.858 108.800 -0.005 0.000 2.367 216 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.181 216 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.181 216 G C 0.468 175.367 174.900 -0.001 0.000 1.000 216 G CA -0.254 44.844 45.100 -0.004 0.000 0.693 216 G HN 0.722 nan 8.290 nan 0.000 0.480 217 A N 0.882 123.702 122.820 -0.001 0.000 2.548 217 A HA 0.474 4.793 4.320 -0.000 0.000 0.247 217 A C 1.174 178.759 177.584 0.002 0.000 1.067 217 A CA 1.048 53.086 52.037 0.002 0.000 0.757 217 A CB 0.197 19.198 19.000 0.001 0.000 0.996 217 A HN 0.252 nan 8.150 nan 0.000 0.504 218 D N 1.308 121.710 120.400 0.004 0.000 2.213 218 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 218 D C 0.189 176.491 176.300 0.003 0.000 0.961 218 D CA 1.263 55.265 54.000 0.004 0.000 0.853 218 D CB 0.118 40.922 40.800 0.006 0.000 0.967 218 D HN 0.515 nan 8.370 nan 0.000 0.496 219 L N 0.101 121.326 121.223 0.004 0.000 2.434 219 L HA 0.414 4.754 4.340 -0.000 0.000 0.260 219 L C -0.765 176.106 176.870 0.003 0.000 0.983 219 L CA -1.032 53.810 54.840 0.003 0.000 0.820 219 L CB 2.919 44.981 42.059 0.004 0.000 1.361 219 L HN -0.257 nan 8.230 nan 0.000 0.410 220 V N 0.116 120.031 119.914 0.002 0.000 3.007 220 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 220 V C -1.192 174.904 176.094 0.002 0.000 1.120 220 V CA -0.729 61.572 62.300 0.002 0.000 0.980 220 V CB 2.312 34.136 31.823 0.001 0.000 1.033 220 V HN 0.619 nan 8.190 nan 0.000 0.429 221 L N 2.775 123.999 121.223 0.003 0.000 2.406 221 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 221 L C -0.388 176.483 176.870 0.003 0.000 0.980 221 L CA -0.351 54.491 54.840 0.003 0.000 0.831 221 L CB 1.977 44.038 42.059 0.004 0.000 1.253 221 L HN 0.920 nan 8.230 nan 0.000 0.406 222 Q N 3.713 123.514 119.800 0.001 0.000 2.288 222 Q HA 0.374 4.714 4.340 -0.000 0.000 0.258 222 Q C -0.836 175.165 176.000 0.002 0.000 0.957 222 Q CA -0.568 55.236 55.803 0.001 0.000 0.919 222 Q CB 1.086 29.824 28.738 -0.000 0.000 1.185 222 Q HN 0.409 nan 8.270 nan 0.000 0.408 223 I N 3.467 124.039 120.570 0.003 0.000 2.353 223 I HA 0.142 4.312 4.170 -0.000 0.000 0.293 223 I C 0.755 176.874 176.117 0.003 0.000 0.992 223 I CA 0.157 61.459 61.300 0.004 0.000 1.268 223 I CB 0.927 38.930 38.000 0.006 0.000 1.387 223 I HN 0.867 nan 8.210 nan 0.000 0.478 224 S N 6.196 121.897 115.700 0.002 0.000 3.375 224 S HA 0.369 4.839 4.470 -0.000 0.000 0.178 224 S C 0.651 175.253 174.600 0.002 0.000 0.868 224 S CA -0.442 57.759 58.200 0.001 0.000 1.129 224 S CB 0.670 63.870 63.200 -0.000 0.000 1.035 224 S HN 0.551 nan 8.310 nan 0.000 0.840 225 K N 1.377 121.777 120.400 0.000 0.000 2.537 225 K HA 0.380 4.700 4.320 -0.000 0.000 0.206 225 K C -0.903 175.697 176.600 -0.002 0.000 1.041 225 K CA -0.072 56.215 56.287 0.000 0.000 1.090 225 K CB 0.590 33.090 32.500 -0.001 0.000 0.833 225 K HN 0.378 nan 8.250 nan 0.000 0.493 226 E N 1.590 121.789 120.200 -0.002 0.000 2.408 226 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 226 E C 0.265 176.863 176.600 -0.003 0.000 1.110 226 E CA -0.089 56.308 56.400 -0.006 0.000 0.929 226 E CB 0.568 30.265 29.700 -0.006 0.000 0.971 226 E HN 0.166 nan 8.360 nan 0.000 0.438 227 S N 1.213 116.906 115.700 -0.012 0.000 2.632 227 S HA 0.215 4.685 4.470 -0.000 0.000 0.267 227 S C -1.873 172.729 174.600 0.003 0.000 1.276 227 S CA -1.173 57.021 58.200 -0.009 0.000 0.998 227 S CB 1.152 64.330 63.200 -0.035 0.000 0.953 227 S HN 0.196 nan 8.310 nan 0.000 0.547 228 P HA -0.080 nan 4.420 nan 0.000 0.215 228 P C 1.312 178.654 177.300 0.069 0.000 1.153 228 P CA 1.242 64.411 63.100 0.115 0.000 0.853 228 P CB -0.012 31.833 31.700 0.241 0.000 0.788 229 Q N -0.385 119.333 119.800 -0.136 0.000 2.124 229 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 229 Q C 2.078 177.991 176.000 -0.145 0.000 0.977 229 Q CA 1.445 57.046 55.803 -0.335 0.000 0.850 229 Q CB -0.685 27.744 28.738 -0.514 0.000 0.901 229 Q HN 0.390 nan 8.270 nan 0.000 0.429 230 E N -0.119 120.025 120.200 -0.092 0.000 2.077 230 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 230 E C 1.730 178.315 176.600 -0.025 0.000 0.989 230 E CA 0.808 57.175 56.400 -0.054 0.000 0.800 230 E CB -0.029 29.646 29.700 -0.041 0.000 0.746 230 E HN 0.256 nan 8.360 nan 0.000 0.452 231 I N 1.123 121.690 120.570 -0.005 0.000 2.226 231 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 231 I C 2.467 178.596 176.117 0.019 0.000 1.100 231 I CA 1.171 62.478 61.300 0.012 0.000 1.374 231 I CB -1.471 36.544 38.000 0.026 0.000 1.057 231 I HN 0.038 nan 8.210 nan 0.000 0.413 232 A N 0.751 123.591 122.820 0.033 0.000 1.908 232 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 232 A C 2.501 180.097 177.584 0.020 0.000 1.181 232 A CA 1.408 53.474 52.037 0.049 0.000 0.627 232 A CB -0.563 18.497 19.000 0.099 0.000 0.818 232 A HN 0.324 nan 8.150 nan 0.000 0.445 233 R N -0.377 120.118 120.500 -0.008 0.000 2.073 233 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 233 R C 2.241 178.538 176.300 -0.005 0.000 1.134 233 R CA 1.716 57.808 56.100 -0.013 0.000 0.952 233 R CB -0.288 29.993 30.300 -0.032 0.000 0.850 233 R HN 0.516 nan 8.270 nan 0.000 0.433 234 K N 0.110 120.507 120.400 -0.005 0.000 2.057 234 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 234 K C 2.082 178.684 176.600 0.003 0.000 1.049 234 K CA 1.323 57.609 56.287 -0.002 0.000 0.931 234 K CB -0.117 32.382 32.500 -0.002 0.000 0.714 234 K HN -0.009 nan 8.250 nan 0.000 0.440 235 V N 1.570 121.489 119.914 0.008 0.000 2.295 235 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 235 V C 2.333 178.433 176.094 0.009 0.000 1.049 235 V CA 2.060 64.367 62.300 0.011 0.000 1.024 235 V CB -0.417 31.416 31.823 0.017 0.000 0.648 235 V HN 0.414 nan 8.190 nan 0.000 0.447 236 E N 0.327 120.533 120.200 0.012 0.000 2.110 236 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 236 E C 2.237 178.841 176.600 0.006 0.000 0.988 236 E CA 1.384 57.790 56.400 0.010 0.000 0.804 236 E CB -0.483 29.225 29.700 0.014 0.000 0.745 236 E HN 0.571 nan 8.360 nan 0.000 0.458 237 G N 0.256 109.058 108.800 0.003 0.000 2.422 237 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 237 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 237 G C 1.444 176.345 174.900 0.002 0.000 1.146 237 G CA 0.770 45.871 45.100 0.001 0.000 0.769 237 G HN 0.291 nan 8.290 nan 0.000 0.547 238 Q N -0.480 119.322 119.800 0.003 0.000 2.083 238 Q HA 0.152 4.492 4.340 -0.000 0.000 0.198 238 Q C 2.587 178.590 176.000 0.004 0.000 0.969 238 Q CA 0.681 56.485 55.803 0.003 0.000 0.838 238 Q CB -0.143 28.597 28.738 0.003 0.000 0.900 238 Q HN 0.419 nan 8.270 nan 0.000 0.436 239 L N -1.066 120.160 121.223 0.005 0.000 2.240 239 L HA 0.064 4.403 4.340 -0.000 0.000 0.211 239 L C 1.345 178.218 176.870 0.005 0.000 1.106 239 L CA 0.660 55.503 54.840 0.005 0.000 0.793 239 L CB -0.138 41.924 42.059 0.005 0.000 0.927 239 L HN 0.492 nan 8.230 nan 0.000 0.446 240 G N -0.082 108.721 108.800 0.004 0.000 2.159 240 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 240 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 240 G C 0.161 175.064 174.900 0.005 0.000 0.977 240 G CA 0.073 45.176 45.100 0.004 0.000 0.652 240 G HN 0.533 nan 8.290 nan 0.000 0.531 241 C N -2.867 116.436 119.300 0.005 0.000 3.216 241 C HA 0.745 5.205 4.460 -0.000 0.000 0.346 241 C C -0.194 174.799 174.990 0.003 0.000 1.384 241 C CA -1.636 57.385 59.018 0.004 0.000 1.208 241 C CB 1.092 28.833 27.740 0.002 0.000 1.483 241 C HN 0.445 nan 8.230 nan 0.000 0.453 242 K N 1.924 122.325 120.400 0.002 0.000 2.174 242 K HA 0.571 4.891 4.320 -0.000 0.000 0.275 242 K C -2.440 174.149 176.600 -0.017 0.000 1.015 242 K CA -1.081 55.208 56.287 0.002 0.000 0.933 242 K CB 1.152 33.659 32.500 0.010 0.000 1.025 242 K HN 0.591 nan 8.250 nan 0.000 0.463 243 P HA 0.059 nan 4.420 nan 0.000 0.275 243 P C -0.556 176.690 177.300 -0.089 0.000 1.227 243 P CA 0.046 63.118 63.100 -0.047 0.000 0.781 243 P CB 0.981 32.664 31.700 -0.029 0.000 0.906 244 E N 0.827 120.922 120.200 -0.174 0.000 2.208 244 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 244 E C 0.239 176.705 176.600 -0.224 0.000 0.988 244 E CA 1.007 57.248 56.400 -0.266 0.000 0.828 244 E CB 0.015 29.361 29.700 -0.590 0.000 0.763 244 E HN 0.246 nan 8.360 nan 0.000 0.478 245 V N 0.127 119.936 119.914 -0.175 0.000 2.760 245 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 245 V C -0.424 175.644 176.094 -0.043 0.000 1.077 245 V CA -0.877 61.370 62.300 -0.088 0.000 0.910 245 V CB 2.329 34.124 31.823 -0.047 0.000 1.008 245 V HN -0.130 nan 8.190 nan 0.000 0.424 246 T N 5.364 119.902 114.554 -0.026 0.000 2.848 246 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 246 T C -0.561 174.135 174.700 -0.007 0.000 0.995 246 T CA -0.201 61.891 62.100 -0.012 0.000 0.970 246 T CB 1.158 70.021 68.868 -0.009 0.000 0.976 246 T HN 0.430 nan 8.240 nan 0.000 0.441 247 I N 2.704 123.274 120.570 -0.001 0.000 2.382 247 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 247 I C 0.156 176.275 176.117 0.004 0.000 1.007 247 I CA -0.794 60.507 61.300 0.002 0.000 1.142 247 I CB 1.390 39.395 38.000 0.008 0.000 1.289 247 I HN 0.370 nan 8.210 nan 0.000 0.453 248 E N 5.739 125.940 120.200 0.002 0.000 2.052 248 E HA 0.201 4.551 4.350 -0.000 0.000 0.283 248 E C -0.660 175.943 176.600 0.005 0.000 1.071 248 E CA -0.137 56.264 56.400 0.002 0.000 0.851 248 E CB 1.052 30.750 29.700 -0.004 0.000 1.066 248 E HN 0.654 nan 8.360 nan 0.000 0.396 249 C N 3.131 122.436 119.300 0.008 0.000 2.638 249 C HA 0.176 4.636 4.460 -0.000 0.000 0.282 249 C C 1.615 176.611 174.990 0.011 0.000 1.473 249 C CA 0.082 59.106 59.018 0.012 0.000 1.781 249 C CB -1.157 26.593 27.740 0.017 0.000 2.780 249 C HN 0.755 nan 8.230 nan 0.000 0.531 250 T N -4.128 110.429 114.554 0.006 0.000 2.989 250 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 250 T C 1.682 176.382 174.700 -0.000 0.000 0.981 250 T CA 1.257 63.361 62.100 0.006 0.000 0.980 250 T CB 0.056 68.928 68.868 0.006 0.000 1.133 250 T HN 0.897 nan 8.240 nan 0.000 0.489 251 G N 1.899 110.697 108.800 -0.005 0.000 2.179 251 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.260 251 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.260 251 G C 0.318 175.212 174.900 -0.011 0.000 0.977 251 G CA 0.064 45.157 45.100 -0.012 0.000 0.641 251 G HN 1.339 nan 8.290 nan 0.000 0.533 252 A N 0.254 123.071 122.820 -0.005 0.000 2.366 252 A HA 0.686 5.006 4.320 -0.000 0.000 0.272 252 A C 1.139 178.720 177.584 -0.004 0.000 1.135 252 A CA 1.095 53.130 52.037 -0.004 0.000 0.804 252 A CB 0.510 19.511 19.000 0.002 0.000 1.064 252 A HN 0.609 nan 8.150 nan 0.000 0.499 253 E N 2.854 123.051 120.200 -0.006 0.000 2.070 253 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 253 E C 1.932 178.532 176.600 -0.001 0.000 1.004 253 E CA 1.796 58.192 56.400 -0.007 0.000 0.805 253 E CB -0.140 29.557 29.700 -0.006 0.000 0.744 253 E HN 0.832 nan 8.360 nan 0.000 0.451 254 A N 0.289 123.114 122.820 0.008 0.000 1.972 254 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 254 A C 2.305 179.903 177.584 0.023 0.000 1.169 254 A CA 1.841 53.891 52.037 0.021 0.000 0.635 254 A CB -0.699 18.313 19.000 0.021 0.000 0.810 254 A HN 0.346 nan 8.150 nan 0.000 0.446 255 S N -0.614 115.094 115.700 0.013 0.000 2.387 255 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 255 S C 1.879 176.481 174.600 0.003 0.000 1.026 255 S CA 1.117 59.324 58.200 0.013 0.000 0.972 255 S CB -0.483 62.722 63.200 0.008 0.000 0.814 255 S HN 0.498 nan 8.310 nan 0.000 0.477 256 I N 1.374 121.938 120.570 -0.009 0.000 2.179 256 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 256 I C 2.761 178.846 176.117 -0.052 0.000 1.088 256 I CA 1.348 62.632 61.300 -0.027 0.000 1.357 256 I CB -0.422 37.560 38.000 -0.030 0.000 1.051 256 I HN 0.397 nan 8.210 nan 0.000 0.409 257 Q N 0.564 120.333 119.800 -0.051 0.000 2.084 257 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 257 Q C 2.480 178.435 176.000 -0.076 0.000 0.978 257 Q CA 1.772 57.506 55.803 -0.114 0.000 0.844 257 Q CB -0.319 28.407 28.738 -0.020 0.000 0.898 257 Q HN 0.595 nan 8.270 nan 0.000 0.426 258 A N 0.927 123.780 122.820 0.056 0.000 1.933 258 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 258 A C 2.288 179.917 177.584 0.075 0.000 1.175 258 A CA 1.627 53.740 52.037 0.127 0.000 0.628 258 A CB -1.118 17.933 19.000 0.084 0.000 0.814 258 A HN 0.489 nan 8.150 nan 0.000 0.444 259 G N -0.156 108.653 108.800 0.015 0.000 2.432 259 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 259 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 259 G C 1.505 176.400 174.900 -0.008 0.000 1.135 259 G CA 1.061 46.164 45.100 0.005 0.000 0.767 259 G HN 0.486 nan 8.290 nan 0.000 0.550 260 I N -0.781 119.743 120.570 -0.075 0.000 2.202 260 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 260 I C 2.406 178.536 176.117 0.022 0.000 1.091 260 I CA 1.007 62.249 61.300 -0.097 0.000 1.368 260 I CB -0.239 37.615 38.000 -0.243 0.000 1.058 260 I HN 0.195 nan 8.210 nan 0.000 0.410 261 Y N 0.365 120.717 120.300 0.087 0.000 2.293 261 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 261 Y C 2.581 178.531 175.900 0.083 0.000 1.137 261 Y CA 0.669 58.809 58.100 0.067 0.000 1.202 261 Y CB -0.264 38.155 38.460 -0.068 0.000 0.990 261 Y HN 0.139 nan 8.280 nan 0.000 0.537 262 A N -0.509 122.423 122.820 0.186 0.000 1.975 262 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 262 A C 1.234 178.860 177.584 0.070 0.000 1.170 262 A CA 0.575 52.678 52.037 0.110 0.000 0.656 262 A CB -0.742 18.301 19.000 0.072 0.000 0.821 262 A HN 0.162 nan 8.150 nan 0.000 0.449 263 T N 1.276 115.862 114.554 0.053 0.000 2.916 263 T HA 0.245 4.595 4.350 -0.000 0.000 0.303 263 T C 0.369 175.074 174.700 0.007 0.000 1.025 263 T CA -0.305 61.802 62.100 0.012 0.000 1.142 263 T CB 0.499 69.362 68.868 -0.008 0.000 0.947 263 T HN 0.456 nan 8.240 nan 0.000 0.544 264 R N 2.421 122.910 120.500 -0.018 0.000 2.623 264 R HA 0.084 4.424 4.340 -0.000 0.000 0.271 264 R C 0.079 176.359 176.300 -0.034 0.000 1.043 264 R CA -0.147 55.939 56.100 -0.023 0.000 1.083 264 R CB 0.271 30.546 30.300 -0.041 0.000 0.974 264 R HN 0.635 nan 8.270 nan 0.000 0.436 265 S N 1.958 117.638 115.700 -0.033 0.000 2.558 265 S HA 0.128 4.598 4.470 -0.000 0.000 0.293 265 S C 1.122 175.698 174.600 -0.040 0.000 1.292 265 S CA 0.807 58.980 58.200 -0.046 0.000 1.063 265 S CB 0.898 64.072 63.200 -0.044 0.000 0.831 265 S HN 0.920 nan 8.310 nan 0.000 0.499 266 G N 2.007 110.782 108.800 -0.041 0.000 2.179 266 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 266 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 266 G C 0.457 175.337 174.900 -0.033 0.000 0.977 266 G CA 0.132 45.214 45.100 -0.031 0.000 0.641 266 G HN 1.102 nan 8.290 nan 0.000 0.533 267 G N -1.228 107.545 108.800 -0.045 0.000 2.509 267 G HA2 0.621 4.581 3.960 -0.000 0.000 0.269 267 G HA3 0.621 4.581 3.960 -0.000 0.000 0.269 267 G C -0.263 174.611 174.900 -0.043 0.000 1.416 267 G CA 0.618 45.683 45.100 -0.058 0.000 1.052 267 G HN 0.767 nan 8.290 nan 0.000 0.542 268 T N -0.053 114.473 114.554 -0.046 0.000 2.916 268 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 268 T C -1.263 173.419 174.700 -0.030 0.000 1.031 268 T CA -0.297 61.784 62.100 -0.031 0.000 0.993 268 T CB 1.768 70.624 68.868 -0.019 0.000 1.045 268 T HN 0.440 nan 8.240 nan 0.000 0.454 269 L N 4.585 125.792 121.223 -0.026 0.000 2.280 269 L HA 0.701 5.041 4.340 -0.000 0.000 0.287 269 L C -1.007 175.851 176.870 -0.020 0.000 1.023 269 L CA -0.486 54.340 54.840 -0.023 0.000 0.819 269 L CB 0.888 42.931 42.059 -0.026 0.000 1.212 269 L HN 0.450 nan 8.230 nan 0.000 0.420 270 V N 6.620 126.524 119.914 -0.016 0.000 2.407 270 V HA 0.362 4.482 4.120 -0.000 0.000 0.278 270 V C 0.175 176.264 176.094 -0.008 0.000 1.037 270 V CA -0.526 61.765 62.300 -0.015 0.000 0.900 270 V CB 1.351 33.163 31.823 -0.017 0.000 0.983 270 V HN 0.586 nan 8.190 nan 0.000 0.459 271 L N 5.552 126.772 121.223 -0.006 0.000 2.259 271 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 271 L C 0.664 177.539 176.870 0.008 0.000 1.051 271 L CA -0.170 54.669 54.840 -0.002 0.000 0.824 271 L CB 1.183 43.239 42.059 -0.005 0.000 1.206 271 L HN 0.487 nan 8.230 nan 0.000 0.429 272 V N 1.800 121.719 119.914 0.008 0.000 2.690 272 V HA 0.131 4.251 4.120 -0.000 0.000 0.240 272 V C 1.472 177.567 176.094 0.002 0.000 1.078 272 V CA 0.610 62.918 62.300 0.014 0.000 1.102 272 V CB 0.051 31.886 31.823 0.021 0.000 0.800 272 V HN 0.825 nan 8.190 nan 0.000 0.479 273 G N 1.303 110.103 108.800 -0.000 0.000 2.432 273 G HA2 0.350 4.310 3.960 -0.000 0.000 0.239 273 G HA3 0.350 4.310 3.960 -0.000 0.000 0.239 273 G C -0.445 174.444 174.900 -0.018 0.000 1.291 273 G CA -0.131 44.964 45.100 -0.008 0.000 0.863 273 G HN 0.141 nan 8.290 nan 0.000 0.560 274 L N 2.385 123.588 121.223 -0.032 0.000 2.275 274 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 274 L C 1.025 177.868 176.870 -0.044 0.000 1.046 274 L CA 0.071 54.885 54.840 -0.044 0.000 0.805 274 L CB 0.850 42.865 42.059 -0.073 0.000 1.193 274 L HN 0.711 nan 8.230 nan 0.000 0.426 275 G N 2.501 111.279 108.800 -0.036 0.000 3.122 275 G HA2 0.468 4.428 3.960 -0.000 0.000 0.180 275 G HA3 0.468 4.428 3.960 -0.000 0.000 0.180 275 G C -0.335 174.543 174.900 -0.037 0.000 1.279 275 G CA -0.262 44.817 45.100 -0.034 0.000 0.987 275 G HN 0.531 nan 8.290 nan 0.000 0.589 276 S N -0.524 115.158 115.700 -0.030 0.000 2.617 276 S HA 0.236 4.706 4.470 -0.000 0.000 0.259 276 S C 0.494 175.079 174.600 -0.024 0.000 1.301 276 S CA -0.370 57.813 58.200 -0.028 0.000 0.984 276 S CB 1.232 64.418 63.200 -0.023 0.000 0.954 276 S HN 0.598 nan 8.310 nan 0.000 0.572 280 T N 2.733 117.279 114.554 -0.013 0.000 2.749 280 T HA 0.732 5.081 4.350 -0.000 0.000 0.287 280 T C 0.128 174.817 174.700 -0.018 0.000 0.970 280 T CA -0.604 61.489 62.100 -0.011 0.000 0.980 280 T CB 0.718 69.584 68.868 -0.003 0.000 0.924 280 T HN 0.778 nan 8.240 nan 0.000 0.456 281 V N 1.506 121.404 119.914 -0.026 0.000 3.114 281 V HA 0.759 4.878 4.120 -0.000 0.000 0.308 281 V C -2.666 173.394 176.094 -0.056 0.000 1.168 281 V CA -2.595 59.673 62.300 -0.052 0.000 1.015 281 V CB 2.037 33.821 31.823 -0.065 0.000 1.050 281 V HN 0.566 nan 8.190 nan 0.000 0.433 282 P HA 0.319 nan 4.420 nan 0.000 0.225 282 P C 1.023 178.291 177.300 -0.054 0.000 1.813 282 P CA -0.149 62.903 63.100 -0.080 0.000 1.013 282 P CB 0.673 32.249 31.700 -0.206 0.000 1.961 283 L N 0.836 122.039 121.223 -0.033 0.000 2.013 283 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 283 L C 2.240 179.108 176.870 -0.004 0.000 1.073 283 L CA 1.405 56.230 54.840 -0.024 0.000 0.753 283 L CB -0.461 41.587 42.059 -0.017 0.000 0.890 283 L HN 0.200 nan 8.230 nan 0.000 0.432 284 L N -0.533 120.701 121.223 0.018 0.000 2.043 284 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 284 L C 2.446 179.341 176.870 0.042 0.000 1.075 284 L CA 2.128 56.986 54.840 0.029 0.000 0.752 284 L CB -0.816 41.270 42.059 0.045 0.000 0.891 284 L HN 0.286 nan 8.230 nan 0.000 0.432 285 H N -0.623 118.434 119.070 -0.022 0.000 2.387 285 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 285 H C 2.022 177.331 175.328 -0.031 0.000 1.099 285 H CA 1.836 57.879 56.048 -0.008 0.000 1.315 285 H CB -0.054 29.706 29.762 -0.004 0.000 1.380 285 H HN 0.497 nan 8.280 nan 0.000 0.513 286 A N 0.495 123.289 122.820 -0.043 0.000 1.854 286 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 286 A C 2.610 180.144 177.584 -0.084 0.000 1.192 286 A CA 1.391 53.379 52.037 -0.083 0.000 0.611 286 A CB -1.318 17.650 19.000 -0.053 0.000 0.832 286 A HN 0.558 nan 8.150 nan 0.000 0.442 287 A N -0.324 122.463 122.820 -0.054 0.000 1.883 287 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 287 A C 2.022 179.575 177.584 -0.052 0.000 1.186 287 A CA 1.872 53.883 52.037 -0.043 0.000 0.624 287 A CB -0.630 18.354 19.000 -0.026 0.000 0.822 287 A HN 0.523 nan 8.150 nan 0.000 0.444 288 I N -0.679 119.854 120.570 -0.061 0.000 2.916 288 I HA -0.096 4.074 4.170 -0.000 0.000 0.267 288 I C 1.856 177.922 176.117 -0.085 0.000 1.263 288 I CA 0.979 62.242 61.300 -0.062 0.000 1.471 288 I CB -0.186 37.785 38.000 -0.048 0.000 1.089 288 I HN 0.225 nan 8.210 nan 0.000 0.468 289 R N 0.107 120.533 120.500 -0.122 0.000 2.509 289 R HA 0.221 4.561 4.340 -0.000 0.000 0.300 289 R C -0.149 176.103 176.300 -0.081 0.000 0.985 289 R CA -0.023 56.005 56.100 -0.119 0.000 1.092 289 R CB 0.170 30.355 30.300 -0.192 0.000 1.237 289 R HN 0.266 nan 8.270 nan 0.000 0.546 290 E N 0.488 120.649 120.200 -0.065 0.000 2.360 290 E HA -0.166 4.184 4.350 -0.000 0.000 0.238 290 E C -0.868 175.705 176.600 -0.045 0.000 1.186 290 E CA 0.335 56.708 56.400 -0.045 0.000 0.719 290 E CB -1.156 28.524 29.700 -0.033 0.000 1.236 290 E HN 0.033 nan 8.360 nan 0.000 0.386 291 V N 2.069 121.949 119.914 -0.056 0.000 2.368 291 V HA 0.066 4.186 4.120 -0.000 0.000 0.266 291 V C 0.546 176.617 176.094 -0.039 0.000 1.045 291 V CA -0.264 62.007 62.300 -0.048 0.000 0.899 291 V CB 1.121 32.911 31.823 -0.054 0.000 1.006 291 V HN 0.143 nan 8.190 nan 0.000 0.470 292 D N 4.794 125.176 120.400 -0.030 0.000 2.341 292 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 292 D C -0.056 176.230 176.300 -0.024 0.000 1.106 292 D CA 0.175 54.161 54.000 -0.024 0.000 0.905 292 D CB 1.713 42.503 40.800 -0.017 0.000 1.202 292 D HN 0.340 nan 8.370 nan 0.000 0.426 293 I N 2.174 122.731 120.570 -0.022 0.000 2.390 293 I HA 0.190 4.360 4.170 -0.000 0.000 0.283 293 I C 0.138 176.245 176.117 -0.016 0.000 1.016 293 I CA -0.517 60.770 61.300 -0.022 0.000 1.151 293 I CB 0.748 38.733 38.000 -0.025 0.000 1.293 293 I HN -0.082 nan 8.210 nan 0.000 0.458 294 K N 4.671 125.062 120.400 -0.016 0.000 2.345 294 K HA 0.597 4.917 4.320 -0.000 0.000 0.255 294 K C 0.092 176.686 176.600 -0.009 0.000 0.934 294 K CA -0.616 55.664 56.287 -0.012 0.000 0.801 294 K CB 2.588 35.077 32.500 -0.020 0.000 1.137 294 K HN 0.667 nan 8.250 nan 0.000 0.424 295 G N 0.981 109.783 108.800 0.003 0.000 2.528 295 G HA2 0.493 4.453 3.960 -0.000 0.000 0.289 295 G HA3 0.493 4.453 3.960 -0.000 0.000 0.289 295 G C -0.923 174.001 174.900 0.041 0.000 1.192 295 G CA -0.437 44.675 45.100 0.019 0.000 0.921 295 G HN 0.316 nan 8.290 nan 0.000 0.512 296 V N 0.170 120.129 119.914 0.074 0.000 2.709 296 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 296 V C -1.445 174.758 176.094 0.180 0.000 1.062 296 V CA -0.580 61.805 62.300 0.141 0.000 0.901 296 V CB 1.874 33.766 31.823 0.116 0.000 1.003 296 V HN 0.630 nan 8.190 nan 0.000 0.425 297 F N 6.500 126.464 119.950 0.022 0.000 2.564 297 F HA 0.627 5.154 4.527 -0.000 0.000 0.368 297 F C 0.798 176.442 175.800 -0.260 0.000 1.127 297 F CA -0.652 57.269 58.000 -0.133 0.000 1.170 297 F CB -0.133 38.775 39.000 -0.153 0.000 1.397 297 F HN 0.681 nan 8.300 nan 0.000 0.493 298 R N 1.671 121.758 120.500 -0.688 0.000 3.956 298 R HA -0.314 4.026 4.340 -0.000 0.000 0.281 298 R C -1.165 174.704 176.300 -0.719 0.000 0.339 298 R CA 2.339 57.876 56.100 -0.939 0.000 1.009 298 R CB -1.389 28.019 30.300 -1.487 0.000 0.951 298 R HN 0.714 nan 8.270 nan 0.000 0.579 299 Y N -2.135 117.936 120.300 -0.382 0.000 2.810 299 Y HA 0.538 5.088 4.550 -0.000 0.000 0.355 299 Y C -1.186 174.457 175.900 -0.428 0.000 1.211 299 Y CA -1.441 56.294 58.100 -0.609 0.000 1.112 299 Y CB 0.709 39.130 38.460 -0.064 0.000 1.383 299 Y HN 0.894 nan 8.280 nan 0.000 0.458 300 C N -0.073 119.152 119.300 -0.125 0.000 3.090 300 C HA 0.682 5.142 4.460 -0.000 0.000 0.347 300 C C -0.657 174.416 174.990 0.138 0.000 1.147 300 C CA -0.910 57.992 59.018 -0.194 0.000 1.305 300 C CB 1.223 28.549 27.740 -0.690 0.000 1.692 300 C HN 1.149 nan 8.230 nan 0.000 0.506 301 N N 1.192 120.121 118.700 0.380 0.000 2.738 301 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 301 N C 0.722 176.378 175.510 0.243 0.000 1.047 301 N CA 1.492 54.749 53.050 0.346 0.000 0.707 301 N CB -1.310 37.334 38.487 0.261 0.000 0.937 301 N HN 1.197 nan 8.380 nan 0.000 0.545 302 T N -5.934 108.785 114.554 0.275 0.000 2.959 302 T HA 0.087 4.437 4.350 -0.000 0.000 0.254 302 T C 1.483 176.148 174.700 -0.058 0.000 1.003 302 T CA -0.349 61.804 62.100 0.089 0.000 0.950 302 T CB -0.003 68.858 68.868 -0.012 0.000 1.090 302 T HN 0.357 nan 8.240 nan 0.000 0.503 303 W N 2.211 123.337 121.300 -0.290 0.000 2.354 303 W HA 0.036 4.696 4.660 -0.000 0.000 0.315 303 W C -1.159 175.104 176.519 -0.427 0.000 1.206 303 W CA 1.142 58.175 57.345 -0.520 0.000 1.290 303 W CB -1.269 27.479 29.460 -1.187 0.000 1.152 303 W HN 0.301 nan 8.180 nan 0.000 0.489 304 P HA -0.165 nan 4.420 nan 0.000 0.216 304 P C 1.804 179.074 177.300 -0.050 0.000 1.150 304 P CA 1.597 64.668 63.100 -0.048 0.000 0.837 304 P CB -0.213 31.515 31.700 0.047 0.000 0.786 305 V N 0.012 119.894 119.914 -0.054 0.000 2.307 305 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 305 V C 2.425 178.457 176.094 -0.104 0.000 1.045 305 V CA 2.233 64.500 62.300 -0.055 0.000 1.024 305 V CB -1.618 30.186 31.823 -0.032 0.000 0.651 305 V HN 0.088 nan 8.190 nan 0.000 0.449 306 A N -0.146 122.563 122.820 -0.184 0.000 1.908 306 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 306 A C 2.167 179.641 177.584 -0.184 0.000 1.181 306 A CA 2.081 53.975 52.037 -0.238 0.000 0.627 306 A CB -0.589 18.148 19.000 -0.437 0.000 0.818 306 A HN 0.511 nan 8.150 nan 0.000 0.445 307 I N -0.118 120.352 120.570 -0.167 0.000 2.226 307 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 307 I C 1.449 177.527 176.117 -0.065 0.000 1.100 307 I CA 0.431 61.672 61.300 -0.098 0.000 1.374 307 I CB -0.363 37.612 38.000 -0.043 0.000 1.057 307 I HN 0.171 nan 8.210 nan 0.000 0.413 311 A N 0.630 123.421 122.820 -0.049 0.000 1.972 311 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 311 A C 2.089 179.654 177.584 -0.033 0.000 1.169 311 A CA 2.138 54.151 52.037 -0.040 0.000 0.635 311 A CB -0.444 18.536 19.000 -0.033 0.000 0.810 311 A HN 0.530 nan 8.150 nan 0.000 0.446 312 S N -1.714 113.967 115.700 -0.032 0.000 2.575 312 S HA 0.146 4.616 4.470 -0.000 0.000 0.215 312 S C 0.437 175.021 174.600 -0.027 0.000 0.966 312 S CA 0.394 58.579 58.200 -0.026 0.000 0.911 312 S CB 0.032 63.218 63.200 -0.024 0.000 0.780 312 S HN 0.390 nan 8.310 nan 0.000 0.514 313 K N 0.608 120.989 120.400 -0.031 0.000 3.117 313 K HA -0.124 4.196 4.320 -0.000 0.000 0.269 313 K C 0.468 177.051 176.600 -0.028 0.000 1.098 313 K CA 0.865 57.135 56.287 -0.030 0.000 0.785 313 K CB -2.877 29.608 32.500 -0.025 0.000 1.242 313 K HN 0.524 nan 8.250 nan 0.000 0.491 314 S N -0.647 115.034 115.700 -0.031 0.000 2.496 314 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 314 S C 0.842 175.424 174.600 -0.031 0.000 0.996 314 S CA 0.455 58.638 58.200 -0.029 0.000 0.927 314 S CB 0.696 63.878 63.200 -0.030 0.000 0.774 314 S HN 0.313 nan 8.310 nan 0.000 0.524 315 V N 1.805 121.697 119.914 -0.036 0.000 2.971 315 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 315 V C -2.013 174.059 176.094 -0.037 0.000 1.130 315 V CA -1.041 61.237 62.300 -0.037 0.000 0.964 315 V CB 2.376 34.171 31.823 -0.045 0.000 1.029 315 V HN 0.156 nan 8.190 nan 0.000 0.427 316 N N 3.615 122.296 118.700 -0.031 0.000 2.569 316 N HA 0.337 5.076 4.740 -0.000 0.000 0.254 316 N C 0.197 175.690 175.510 -0.027 0.000 1.004 316 N CA 0.062 53.095 53.050 -0.028 0.000 0.904 316 N CB 1.715 40.189 38.487 -0.023 0.000 1.165 316 N HN 0.602 nan 8.380 nan 0.000 0.513 317 V N 1.124 121.019 119.914 -0.031 0.000 3.608 317 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 317 V C 1.684 177.767 176.094 -0.018 0.000 1.245 317 V CA 0.540 62.823 62.300 -0.028 0.000 1.138 317 V CB -0.460 31.340 31.823 -0.039 0.000 0.841 317 V HN 0.397 nan 8.190 nan 0.000 0.451 318 K N 1.299 121.689 120.400 -0.017 0.000 2.074 318 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 318 K C -0.209 176.386 176.600 -0.009 0.000 1.048 318 K CA 2.103 58.384 56.287 -0.011 0.000 0.926 318 K CB -1.456 31.037 32.500 -0.012 0.000 0.713 318 K HN 0.470 nan 8.250 nan 0.000 0.444 319 P HA -0.128 nan 4.420 nan 0.000 0.223 319 P C 0.822 178.117 177.300 -0.008 0.000 1.144 319 P CA 0.994 64.087 63.100 -0.012 0.000 0.783 319 P CB 0.026 31.718 31.700 -0.012 0.000 0.771 320 L N -1.975 119.245 121.223 -0.004 0.000 2.291 320 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 320 L C 0.656 177.533 176.870 0.011 0.000 1.120 320 L CA 0.403 55.244 54.840 0.002 0.000 0.799 320 L CB -0.506 41.555 42.059 0.003 0.000 0.925 320 L HN -0.200 nan 8.230 nan 0.000 0.446 321 V N 0.795 120.715 119.914 0.011 0.000 2.427 321 V HA 0.015 4.135 4.120 -0.000 0.000 0.268 321 V C 1.334 177.435 176.094 0.010 0.000 1.046 321 V CA 0.566 62.879 62.300 0.022 0.000 0.970 321 V CB 0.930 32.765 31.823 0.020 0.000 1.001 321 V HN 0.385 nan 8.190 nan 0.000 0.476 322 T N 0.518 115.092 114.554 0.033 0.000 2.990 322 T HA 0.240 4.590 4.350 -0.000 0.000 0.249 322 T C 0.383 175.093 174.700 0.016 0.000 1.039 322 T CA 0.227 62.340 62.100 0.022 0.000 1.036 322 T CB 0.069 68.965 68.868 0.047 0.000 0.994 322 T HN 0.656 nan 8.240 nan 0.000 0.489 323 H N 0.659 119.719 119.070 -0.016 0.000 3.046 323 H HA 0.636 5.192 4.556 -0.000 0.000 0.361 323 H C -1.294 173.985 175.328 -0.081 0.000 1.235 323 H CA -1.161 54.830 56.048 -0.095 0.000 1.146 323 H CB 1.703 31.438 29.762 -0.046 0.000 1.859 323 H HN 0.305 nan 8.280 nan 0.000 0.548 324 R N 2.524 122.980 120.500 -0.072 0.000 2.564 324 R HA 0.540 4.880 4.340 -0.000 0.000 0.284 324 R C -2.041 174.179 176.300 -0.133 0.000 1.031 324 R CA -0.761 55.339 56.100 -0.001 0.000 0.904 324 R CB 1.383 31.672 30.300 -0.018 0.000 1.199 324 R HN 0.179 nan 8.270 nan 0.000 0.443 325 F N 2.002 122.007 119.950 0.091 0.000 2.588 325 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 325 F C -2.176 173.627 175.800 0.005 0.000 1.069 325 F CA -2.549 55.486 58.000 0.058 0.000 0.931 325 F CB 2.354 41.381 39.000 0.044 0.000 1.260 325 F HN 0.402 nan 8.300 nan 0.000 0.465 326 P HA 0.055 nan 4.420 nan 0.000 0.274 326 P C 0.790 178.120 177.300 0.050 0.000 1.237 326 P CA -0.296 62.842 63.100 0.063 0.000 0.793 326 P CB 1.332 33.051 31.700 0.033 0.000 0.977 327 L N 2.655 123.869 121.223 -0.015 0.000 2.051 327 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 327 L C 2.009 178.849 176.870 -0.050 0.000 1.076 327 L CA 2.185 57.000 54.840 -0.042 0.000 0.758 327 L CB -1.540 40.474 42.059 -0.075 0.000 0.890 327 L HN 0.318 nan 8.230 nan 0.000 0.433 328 E N -0.305 119.873 120.200 -0.037 0.000 2.331 328 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 328 E C 1.343 177.915 176.600 -0.047 0.000 1.008 328 E CA 1.128 57.504 56.400 -0.041 0.000 0.843 328 E CB -0.162 29.524 29.700 -0.022 0.000 0.761 328 E HN 0.497 nan 8.360 nan 0.000 0.507 329 K N -0.113 120.274 120.400 -0.023 0.000 2.493 329 K HA 0.313 4.633 4.320 -0.000 0.000 0.207 329 K C 1.259 177.747 176.600 -0.188 0.000 1.033 329 K CA 0.209 56.466 56.287 -0.051 0.000 1.161 329 K CB 0.760 33.317 32.500 0.095 0.000 0.873 329 K HN 0.050 nan 8.250 nan 0.000 0.491 330 A N 1.006 123.720 122.820 -0.177 0.000 1.917 330 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 330 A C 1.917 179.306 177.584 -0.324 0.000 1.182 330 A CA 1.400 53.302 52.037 -0.225 0.000 0.633 330 A CB -0.278 18.566 19.000 -0.261 0.000 0.819 330 A HN 0.228 nan 8.150 nan 0.000 0.448 331 L N -0.447 120.569 121.223 -0.346 0.000 2.012 331 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 331 L C 2.426 179.132 176.870 -0.273 0.000 1.073 331 L CA 2.259 56.878 54.840 -0.367 0.000 0.748 331 L CB -0.690 41.214 42.059 -0.258 0.000 0.891 331 L HN 0.402 nan 8.230 nan 0.000 0.431 332 E N -0.770 119.266 120.200 -0.273 0.000 2.106 332 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 332 E C 2.279 178.551 176.600 -0.546 0.000 0.984 332 E CA 1.166 57.388 56.400 -0.296 0.000 0.806 332 E CB -0.385 29.179 29.700 -0.226 0.000 0.750 332 E HN 0.480 nan 8.360 nan 0.000 0.458 333 A N 0.076 122.389 122.820 -0.845 0.000 1.898 333 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 333 A C 1.815 179.248 177.584 -0.253 0.000 1.181 333 A CA 1.045 52.500 52.037 -0.971 0.000 0.620 333 A CB -0.629 17.934 19.000 -0.728 0.000 0.819 333 A HN 0.207 nan 8.150 nan 0.000 0.442 334 F N 0.431 120.147 119.950 -0.390 0.000 2.206 334 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 334 F C 2.439 178.224 175.800 -0.024 0.000 1.090 334 F CA 1.325 59.154 58.000 -0.284 0.000 1.323 334 F CB -0.132 38.422 39.000 -0.743 0.000 1.028 334 F HN 0.215 nan 8.300 nan 0.000 0.492 335 E N -0.517 119.749 120.200 0.110 0.000 2.152 335 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 335 E C 2.212 178.896 176.600 0.139 0.000 0.983 335 E CA 1.452 57.971 56.400 0.200 0.000 0.818 335 E CB -0.723 29.049 29.700 0.120 0.000 0.758 335 E HN 0.305 nan 8.360 nan 0.000 0.467 336 T N 1.102 115.684 114.554 0.046 0.000 2.821 336 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 336 T C 1.588 176.341 174.700 0.089 0.000 1.046 336 T CA 0.800 62.927 62.100 0.045 0.000 1.139 336 T CB -0.368 68.504 68.868 0.007 0.000 0.871 336 T HN 0.165 nan 8.240 nan 0.000 0.454 337 F N 1.793 121.727 119.950 -0.027 0.000 2.102 337 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 337 F C 2.367 178.186 175.800 0.031 0.000 1.105 337 F CA 1.374 59.358 58.000 -0.026 0.000 1.239 337 F CB -0.063 38.859 39.000 -0.131 0.000 0.991 337 F HN -0.064 nan 8.300 nan 0.000 0.474 338 K N 0.222 120.865 120.400 0.405 0.000 2.152 338 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 338 K C 1.773 178.445 176.600 0.121 0.000 1.048 338 K CA 1.145 57.614 56.287 0.304 0.000 0.933 338 K CB -0.012 32.673 32.500 0.310 0.000 0.721 338 K HN 0.060 nan 8.250 nan 0.000 0.447 339 K N -0.547 119.902 120.400 0.081 0.000 2.519 339 K HA -0.058 4.262 4.320 -0.000 0.000 0.196 339 K C 1.292 177.884 176.600 -0.014 0.000 1.041 339 K CA 1.031 57.339 56.287 0.035 0.000 0.954 339 K CB -0.233 32.289 32.500 0.036 0.000 0.774 339 K HN 0.487 nan 8.250 nan 0.000 0.480 340 G N 1.231 109.986 108.800 -0.074 0.000 2.196 340 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.268 340 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.268 340 G C 0.051 174.879 174.900 -0.120 0.000 0.975 340 G CA 0.545 45.563 45.100 -0.136 0.000 0.648 340 G HN 0.313 nan 8.290 nan 0.000 0.538 341 L N 1.090 122.269 121.223 -0.073 0.000 2.350 341 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 341 L C 0.985 177.828 176.870 -0.045 0.000 1.099 341 L CA 1.405 56.221 54.840 -0.041 0.000 0.808 341 L CB 1.027 43.085 42.059 -0.001 0.000 1.149 341 L HN 1.805 nan 8.230 nan 0.000 0.442 342 G N 2.961 111.743 108.800 -0.030 0.000 2.631 342 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.504 342 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.504 342 G C -0.858 174.006 174.900 -0.060 0.000 1.306 342 G CA -0.101 44.992 45.100 -0.011 0.000 0.897 342 G HN 0.931 nan 8.290 nan 0.000 0.520 343 L N -0.769 120.435 121.223 -0.032 0.000 3.785 343 L HA 0.796 5.136 4.340 -0.000 0.000 0.203 343 L C 0.699 177.564 176.870 -0.008 0.000 1.234 343 L CA 0.781 55.594 54.840 -0.045 0.000 1.539 343 L CB -0.253 41.796 42.059 -0.016 0.000 1.841 343 L HN 0.848 nan 8.230 nan 0.000 0.835 344 K N 1.130 121.551 120.400 0.036 0.000 2.258 344 K HA 0.527 4.846 4.320 -0.000 0.000 0.284 344 K C -0.755 175.911 176.600 0.111 0.000 1.051 344 K CA 0.245 56.577 56.287 0.075 0.000 0.923 344 K CB 0.092 32.626 32.500 0.057 0.000 1.046 344 K HN 0.351 nan 8.250 nan 0.000 0.474 348 K N 1.913 122.303 120.400 -0.018 0.000 2.292 348 K HA 0.352 4.672 4.320 -0.000 0.000 0.270 348 K C 0.175 176.671 176.600 -0.173 0.000 1.062 348 K CA -0.443 55.762 56.287 -0.138 0.000 0.916 348 K CB 1.479 33.897 32.500 -0.137 0.000 1.166 348 K HN 0.645 nan 8.250 nan 0.000 0.458 349 C N 0.492 119.655 119.300 -0.228 0.000 2.618 349 C HA 0.067 4.527 4.460 -0.000 0.000 0.264 349 C C 0.775 175.611 174.990 -0.257 0.000 1.334 349 C CA -0.159 58.732 59.018 -0.212 0.000 1.731 349 C CB -0.409 27.213 27.740 -0.197 0.000 1.852 349 C HN 0.646 nan 8.230 nan 0.000 0.566 350 D N 0.891 121.085 120.400 -0.344 0.000 2.427 350 D HA 0.229 4.869 4.640 -0.000 0.000 0.226 350 D C -1.796 174.370 176.300 -0.224 0.000 1.076 350 D CA -1.887 51.930 54.000 -0.305 0.000 0.849 350 D CB 1.405 41.976 40.800 -0.382 0.000 1.052 350 D HN 0.027 nan 8.370 nan 0.000 0.515 351 P HA -0.134 nan 4.420 nan 0.000 0.219 351 P C 1.259 178.518 177.300 -0.068 0.000 1.146 351 P CA 0.944 63.990 63.100 -0.089 0.000 0.808 351 P CB 0.230 31.898 31.700 -0.053 0.000 0.779 352 S N -2.476 113.187 115.700 -0.062 0.000 2.522 352 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 352 S C 0.602 175.190 174.600 -0.019 0.000 0.986 352 S CA 0.520 58.705 58.200 -0.025 0.000 0.929 352 S CB -0.523 62.676 63.200 -0.000 0.000 0.769 352 S HN 0.023 nan 8.310 nan 0.000 0.529 353 D N 0.023 120.382 120.400 -0.067 0.000 2.365 353 D HA 0.241 4.881 4.640 -0.000 0.000 0.235 353 D C -0.169 176.044 176.300 -0.146 0.000 1.368 353 D CA -0.248 53.739 54.000 -0.022 0.000 1.001 353 D CB 1.155 42.024 40.800 0.115 0.000 1.364 353 D HN -0.082 nan 8.370 nan 0.000 0.577 354 Q N 1.727 121.479 119.800 -0.080 0.000 2.247 354 Q HA 0.219 4.559 4.340 -0.000 0.000 0.204 354 Q C -0.176 175.817 176.000 -0.012 0.000 0.872 354 Q CA 0.004 55.746 55.803 -0.101 0.000 0.951 354 Q CB 0.150 28.848 28.738 -0.066 0.000 1.099 354 Q HN 0.524 nan 8.270 nan 0.000 0.501 355 N N 1.328 120.072 118.700 0.073 0.000 2.381 355 N HA 0.162 4.902 4.740 -0.000 0.000 0.254 355 N C -2.457 173.172 175.510 0.198 0.000 1.264 355 N CA -1.252 51.865 53.050 0.112 0.000 0.942 355 N CB 0.304 38.861 38.487 0.117 0.000 1.190 355 N HN -0.097 nan 8.380 nan 0.000 0.495 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.196 63.100 0.159 0.000 0.800 356 P CB 0.000 31.749 31.700 0.081 0.000 0.726