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 2zm8_1_A DATA FIRST_RESID 5 DATA SEQUENCE STGQHPARYP GAAAGEPTLD SWQEPPHNRW AFAHLGEMVP SAAVSRRPXX DATA SEQUENCE XXGHALARLG AIAAQLPDLE QRLEQTYTDA FLVLRGTEVV AEYYRAGFAP DATA SEQUENCE DDRHLLMAVS KSLCGTVVGA LVDEGRIDPA QPVTEYVPEL AGSVYDGPSV DATA SEQUENCE LQVLDMQISI DYNEDYVDPA SEVQTHGRSA GWRTRRHGDP ADTYEFLTTL DATA SEQUENCE RGDGSTGEFQ YCSANTDVLA WIVERVTGLR YVEALSTYLW AKLDADRDAT DATA SEQUENCE ITVDTTGFGF AHGGVSCTAR DLARVGRMML DGGVAPGGRV VSEDWVRRVL DATA SEQUENCE AGGSHEAMTD KGFTNTFPDG SYTRQWWCTG NERGNVSGIG IHGQNLWLDP DATA SEQUENCE LTDSVIVKLS SWPDPYTEHW HRLQNGILLD VSRALDAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.648 174.600 0.081 0.000 1.055 5 S CA 0.000 58.227 58.200 0.045 0.000 1.107 5 S CB 0.000 63.208 63.200 0.014 0.000 0.593 6 T N -0.928 113.684 114.554 0.096 0.000 3.085 6 T HA 0.628 4.979 4.350 0.000 0.000 0.264 6 T C 1.320 176.047 174.700 0.044 0.000 1.019 6 T CA 0.630 62.854 62.100 0.207 0.000 0.910 6 T CB -0.505 68.503 68.868 0.232 0.000 1.059 6 T HN 2.417 nan 8.240 nan 0.000 0.542 7 G N 1.576 110.309 108.800 -0.112 0.000 2.693 7 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 7 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 7 G C -0.551 174.027 174.900 -0.536 0.000 1.354 7 G CA -0.367 44.598 45.100 -0.225 0.000 0.873 7 G HN 0.784 nan 8.290 nan 0.000 0.562 8 Q N 0.342 119.902 119.800 -0.400 0.000 2.332 8 Q HA 0.430 4.770 4.340 0.000 0.000 0.263 8 Q C -0.274 175.384 176.000 -0.569 0.000 0.979 8 Q CA -0.167 55.409 55.803 -0.379 0.000 0.885 8 Q CB 0.258 28.895 28.738 -0.168 0.000 1.218 8 Q HN 0.636 nan 8.270 nan 0.000 0.405 9 H N 2.878 121.864 119.070 -0.140 0.000 2.747 9 H HA 0.404 4.960 4.556 0.000 0.000 0.371 9 H C -2.272 173.019 175.328 -0.062 0.000 1.161 9 H CA -2.229 53.725 56.048 -0.156 0.000 1.167 9 H CB 1.165 30.741 29.762 -0.310 0.000 1.732 9 H HN 0.611 nan 8.280 nan 0.000 0.544 10 P HA 0.159 nan 4.420 nan 0.000 0.267 10 P C -0.420 176.882 177.300 0.004 0.000 1.205 10 P CA -0.239 62.903 63.100 0.069 0.000 0.765 10 P CB 0.372 32.140 31.700 0.114 0.000 0.828 11 A N 3.249 126.025 122.820 -0.075 0.000 2.445 11 A HA 0.072 4.392 4.320 0.000 0.000 0.242 11 A C 1.687 179.110 177.584 -0.269 0.000 1.075 11 A CA -0.137 51.781 52.037 -0.197 0.000 0.777 11 A CB 0.075 18.918 19.000 -0.262 0.000 1.013 11 A HN 0.546 nan 8.150 nan 0.000 0.493 12 R N 0.245 120.495 120.500 -0.416 0.000 2.120 12 R HA -0.078 4.263 4.340 0.000 0.000 0.234 12 R C -0.004 175.881 176.300 -0.692 0.000 1.123 12 R CA 2.261 58.033 56.100 -0.546 0.000 0.975 12 R CB -0.374 29.514 30.300 -0.687 0.000 0.866 12 R HN 0.855 nan 8.270 nan 0.000 0.446 13 Y N -4.615 115.351 120.300 -0.556 0.000 2.615 13 Y HA 0.643 5.193 4.550 0.000 0.000 0.341 13 Y C -2.824 172.974 175.900 -0.170 0.000 1.089 13 Y CA -4.058 53.792 58.100 -0.417 0.000 1.049 13 Y CB 0.270 38.430 38.460 -0.499 0.000 1.296 13 Y HN -0.234 nan 8.280 nan 0.000 0.470 14 P HA 0.200 nan 4.420 nan 0.000 0.258 14 P C 0.765 178.131 177.300 0.110 0.000 1.187 14 P CA 2.288 65.439 63.100 0.085 0.000 0.767 14 P CB 0.430 32.199 31.700 0.115 0.000 0.770 15 G N 2.415 111.202 108.800 -0.022 0.000 2.175 15 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 15 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 15 G C 0.451 175.282 174.900 -0.114 0.000 0.982 15 G CA -0.086 45.008 45.100 -0.011 0.000 0.641 15 G HN 0.847 nan 8.290 nan 0.000 0.527 16 A N 0.444 122.989 122.820 -0.457 0.000 2.511 16 A HA 0.756 5.077 4.320 0.000 0.000 0.242 16 A C 1.157 178.573 177.584 -0.280 0.000 1.069 16 A CA 1.198 52.827 52.037 -0.680 0.000 0.763 16 A CB 0.262 18.410 19.000 -1.420 0.000 1.001 16 A HN 2.127 nan 8.150 nan 0.000 0.498 17 A N 1.900 124.647 122.820 -0.121 0.000 2.386 17 A HA 0.551 4.871 4.320 0.000 0.000 0.246 17 A C 1.001 178.535 177.584 -0.084 0.000 1.089 17 A CA 0.152 52.154 52.037 -0.058 0.000 0.790 17 A CB -0.277 18.735 19.000 0.020 0.000 1.042 17 A HN 2.318 nan 8.150 nan 0.000 0.497 18 A N -0.261 122.529 122.820 -0.051 0.000 2.548 18 A HA 0.466 4.786 4.320 0.000 0.000 0.247 18 A C 1.618 179.186 177.584 -0.028 0.000 1.067 18 A CA 0.826 52.841 52.037 -0.038 0.000 0.757 18 A CB -1.086 17.903 19.000 -0.018 0.000 0.996 18 A HN 2.750 nan 8.150 nan 0.000 0.504 19 G N 1.454 110.235 108.800 -0.032 0.000 2.184 19 G HA2 -0.192 3.768 3.960 0.000 0.000 0.264 19 G HA3 -0.192 3.768 3.960 0.000 0.000 0.264 19 G C 0.036 174.905 174.900 -0.052 0.000 0.975 19 G CA 0.503 45.590 45.100 -0.022 0.000 0.642 19 G HN 0.810 nan 8.290 nan 0.000 0.536 20 E N 1.208 121.351 120.200 -0.095 0.000 2.231 20 E HA 0.463 4.813 4.350 0.000 0.000 0.277 20 E C -2.166 174.341 176.600 -0.154 0.000 0.999 20 E CA -1.638 54.678 56.400 -0.141 0.000 0.827 20 E CB 2.269 31.924 29.700 -0.075 0.000 1.101 20 E HN 0.287 nan 8.360 nan 0.000 0.393 21 P HA 0.171 nan 4.420 nan 0.000 0.280 21 P C -0.272 177.031 177.300 0.005 0.000 1.272 21 P CA -0.331 62.668 63.100 -0.168 0.000 0.819 21 P CB 0.952 32.674 31.700 0.036 0.000 1.122 22 T N -2.164 112.408 114.554 0.029 0.000 2.922 22 T HA 0.246 4.597 4.350 0.000 0.000 0.281 22 T C 1.140 175.990 174.700 0.251 0.000 1.005 22 T CA -0.702 61.462 62.100 0.107 0.000 0.982 22 T CB 0.168 69.075 68.868 0.065 0.000 1.158 22 T HN 0.104 nan 8.240 nan 0.000 0.566 23 L N 0.369 121.735 121.223 0.239 0.000 2.191 23 L HA 0.047 4.387 4.340 0.000 0.000 0.212 23 L C 1.468 178.553 176.870 0.358 0.000 1.103 23 L CA 1.876 56.934 54.840 0.364 0.000 0.769 23 L CB -0.952 41.234 42.059 0.211 0.000 0.908 23 L HN 0.675 nan 8.230 nan 0.000 0.438 24 D N -2.243 118.263 120.400 0.176 0.000 2.350 24 D HA 0.048 4.688 4.640 0.000 0.000 0.213 24 D C 1.949 178.250 176.300 0.001 0.000 1.031 24 D CA 0.981 55.020 54.000 0.066 0.000 0.861 24 D CB 0.360 41.190 40.800 0.051 0.000 0.926 24 D HN 0.479 nan 8.370 nan 0.000 0.520 25 S N -0.753 114.973 115.700 0.044 0.000 2.578 25 S HA 0.001 4.471 4.470 0.000 0.000 0.228 25 S C 1.722 176.374 174.600 0.087 0.000 1.022 25 S CA -0.750 57.465 58.200 0.026 0.000 0.967 25 S CB -0.697 62.494 63.200 -0.015 0.000 0.914 25 S HN 0.431 nan 8.310 nan 0.000 0.515 26 W N 1.819 123.182 121.300 0.105 0.000 2.525 26 W HA 0.091 4.751 4.660 0.000 0.000 0.259 26 W C 0.913 177.550 176.519 0.196 0.000 1.253 26 W CA 0.526 57.978 57.345 0.177 0.000 1.262 26 W CB -0.724 28.860 29.460 0.207 0.000 1.122 26 W HN 0.407 nan 8.180 nan 0.000 0.607 27 Q N 0.951 120.540 119.800 -0.352 0.000 2.424 27 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 27 Q C 0.153 176.112 176.000 -0.068 0.000 0.933 27 Q CA 0.571 56.221 55.803 -0.256 0.000 0.929 27 Q CB 0.170 28.592 28.738 -0.528 0.000 1.037 27 Q HN 0.402 nan 8.270 nan 0.000 0.511 28 E N 1.788 121.994 120.200 0.009 0.000 2.283 28 E HA 0.224 4.574 4.350 0.000 0.000 0.267 28 E C -2.423 174.165 176.600 -0.021 0.000 1.045 28 E CA -2.269 54.148 56.400 0.029 0.000 0.884 28 E CB 0.726 30.482 29.700 0.094 0.000 1.106 28 E HN -0.043 nan 8.360 nan 0.000 0.408 29 P HA 0.101 nan 4.420 nan 0.000 0.277 29 P C -2.181 174.926 177.300 -0.323 0.000 1.240 29 P CA -1.453 61.539 63.100 -0.180 0.000 0.798 29 P CB 0.654 32.285 31.700 -0.115 0.000 0.979 30 P HA 0.007 nan 4.420 nan 0.000 0.255 30 P C 1.005 178.099 177.300 -0.343 0.000 1.248 30 P CA 0.731 63.660 63.100 -0.285 0.000 0.807 30 P CB -0.142 31.466 31.700 -0.154 0.000 1.150 31 H N 1.705 120.743 119.070 -0.053 0.000 2.421 31 H HA -0.089 4.467 4.556 0.000 0.000 0.298 31 H C 1.647 176.904 175.328 -0.119 0.000 1.087 31 H CA 1.663 57.678 56.048 -0.055 0.000 1.330 31 H CB -0.971 28.931 29.762 0.233 0.000 1.388 31 H HN 0.348 nan 8.280 nan 0.000 0.526 32 N N 1.947 120.562 118.700 -0.142 0.000 2.381 32 N HA -0.130 4.610 4.740 0.000 0.000 0.182 32 N C 1.716 176.811 175.510 -0.692 0.000 1.025 32 N CA 0.578 53.300 53.050 -0.547 0.000 0.888 32 N CB -0.475 37.476 38.487 -0.894 0.000 0.965 32 N HN 0.265 nan 8.380 nan 0.000 0.438 33 R N -0.657 119.624 120.500 -0.366 0.000 2.081 33 R HA -0.133 4.208 4.340 0.000 0.000 0.235 33 R C 1.869 178.136 176.300 -0.054 0.000 1.131 33 R CA 1.550 57.532 56.100 -0.197 0.000 0.960 33 R CB -0.605 29.619 30.300 -0.126 0.000 0.856 33 R HN 0.427 nan 8.270 nan 0.000 0.436 34 W N 1.401 122.568 121.300 -0.223 0.000 2.407 34 W HA -0.072 4.588 4.660 0.000 0.000 0.305 34 W C 2.266 178.885 176.519 0.168 0.000 1.196 34 W CA 1.562 58.885 57.345 -0.036 0.000 1.311 34 W CB -0.295 29.035 29.460 -0.216 0.000 1.135 34 W HN 0.069 nan 8.180 nan 0.000 0.514 35 A N -0.215 122.646 122.820 0.068 0.000 1.933 35 A HA -0.140 4.180 4.320 0.000 0.000 0.218 35 A C 1.796 179.395 177.584 0.024 0.000 1.175 35 A CA 1.414 53.404 52.037 -0.078 0.000 0.628 35 A CB -1.340 17.918 19.000 0.431 0.000 0.814 35 A HN 0.363 nan 8.150 nan 0.000 0.444 36 F N -0.265 119.671 119.950 -0.023 0.000 2.451 36 F HA 0.063 4.590 4.527 0.000 0.000 0.299 36 F C 2.396 178.085 175.800 -0.185 0.000 1.101 36 F CA 0.164 58.141 58.000 -0.040 0.000 1.436 36 F CB -0.850 38.168 39.000 0.031 0.000 1.074 36 F HN 0.299 nan 8.300 nan 0.000 0.553 37 A N -1.729 121.020 122.820 -0.119 0.000 2.308 37 A HA 0.117 4.437 4.320 0.000 0.000 0.217 37 A C 0.120 177.187 177.584 -0.861 0.000 1.216 37 A CA 0.235 52.024 52.037 -0.414 0.000 0.864 37 A CB -0.682 18.075 19.000 -0.405 0.000 0.902 37 A HN 0.429 nan 8.150 nan 0.000 0.499 38 H N -1.914 116.844 119.070 -0.521 0.000 3.064 38 H HA 0.205 4.761 4.556 0.000 0.000 0.232 38 H C 0.717 175.721 175.328 -0.539 0.000 1.308 38 H CA -0.421 55.264 56.048 -0.605 0.000 1.010 38 H CB 0.319 29.447 29.762 -1.056 0.000 2.408 38 H HN 0.208 nan 8.280 nan 0.000 0.599 39 L N 0.517 121.535 121.223 -0.341 0.000 2.191 39 L HA 0.072 4.412 4.340 0.000 0.000 0.212 39 L C 2.237 178.917 176.870 -0.316 0.000 1.103 39 L CA 1.826 56.428 54.840 -0.397 0.000 0.769 39 L CB -0.528 41.303 42.059 -0.379 0.000 0.908 39 L HN 0.522 nan 8.230 nan 0.000 0.438 40 G N -1.379 107.291 108.800 -0.217 0.000 2.470 40 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 40 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 40 G C 1.405 176.238 174.900 -0.113 0.000 1.121 40 G CA 0.478 45.485 45.100 -0.155 0.000 0.766 40 G HN 0.509 nan 8.290 nan 0.000 0.553 41 E N -0.578 119.570 120.200 -0.086 0.000 2.347 41 E HA -0.002 4.348 4.350 0.000 0.000 0.196 41 E C 1.965 178.571 176.600 0.011 0.000 1.008 41 E CA 0.461 56.874 56.400 0.022 0.000 0.852 41 E CB 0.030 29.842 29.700 0.187 0.000 0.783 41 E HN 0.373 nan 8.360 nan 0.000 0.505 42 M N -0.492 119.038 119.600 -0.116 0.000 2.740 42 M HA 0.140 4.620 4.480 0.000 0.000 0.253 42 M C 0.478 176.674 176.300 -0.174 0.000 1.341 42 M CA 0.525 55.730 55.300 -0.159 0.000 1.176 42 M CB 0.787 33.142 32.600 -0.408 0.000 1.310 42 M HN -0.268 nan 8.290 nan 0.000 0.531 43 V N 1.549 121.332 119.914 -0.219 0.000 2.638 43 V HA 0.406 4.526 4.120 0.000 0.000 0.306 43 V C -2.400 173.618 176.094 -0.127 0.000 1.052 43 V CA -1.772 60.433 62.300 -0.158 0.000 0.885 43 V CB 1.868 33.578 31.823 -0.188 0.000 0.999 43 V HN 0.078 nan 8.190 nan 0.000 0.424 44 P HA 0.247 nan 4.420 nan 0.000 0.264 44 P C -0.607 176.636 177.300 -0.095 0.000 1.183 44 P CA 0.446 63.489 63.100 -0.095 0.000 0.763 44 P CB 0.425 32.074 31.700 -0.086 0.000 0.807 45 S N 0.862 116.502 115.700 -0.100 0.000 2.546 45 S HA 0.753 5.224 4.470 0.000 0.000 0.274 45 S C -0.961 173.584 174.600 -0.092 0.000 1.121 45 S CA -0.585 57.557 58.200 -0.097 0.000 0.887 45 S CB 2.039 65.173 63.200 -0.111 0.000 1.094 45 S HN 0.509 nan 8.310 nan 0.000 0.474 46 A N 1.362 124.132 122.820 -0.083 0.000 2.340 46 A HA 0.894 5.214 4.320 0.000 0.000 0.331 46 A C -0.036 177.501 177.584 -0.079 0.000 1.140 46 A CA -0.695 51.294 52.037 -0.080 0.000 0.801 46 A CB 0.853 19.811 19.000 -0.070 0.000 1.234 46 A HN 1.123 nan 8.150 nan 0.000 0.469 47 A N 0.952 123.724 122.820 -0.080 0.000 2.401 47 A HA 0.534 4.854 4.320 0.000 0.000 0.259 47 A C -0.240 177.302 177.584 -0.070 0.000 1.103 47 A CA -0.193 51.798 52.037 -0.078 0.000 0.789 47 A CB 0.037 18.988 19.000 -0.083 0.000 1.035 47 A HN 1.114 nan 8.150 nan 0.000 0.491 48 V N 3.314 123.188 119.914 -0.066 0.000 2.311 48 V HA 0.245 4.365 4.120 0.000 0.000 0.275 48 V C 0.812 176.871 176.094 -0.058 0.000 1.022 48 V CA -0.313 61.952 62.300 -0.059 0.000 0.830 48 V CB 0.870 32.660 31.823 -0.055 0.000 1.012 48 V HN 0.947 nan 8.190 nan 0.000 0.452 49 S N 4.606 120.271 115.700 -0.058 0.000 2.549 49 S HA 0.145 4.615 4.470 0.000 0.000 0.283 49 S C 1.451 176.020 174.600 -0.052 0.000 1.320 49 S CA -0.390 57.774 58.200 -0.060 0.000 1.058 49 S CB 0.363 63.526 63.200 -0.063 0.000 0.882 49 S HN 0.852 nan 8.310 nan 0.000 0.498 50 R N 3.837 124.305 120.500 -0.053 0.000 2.299 50 R HA 0.158 4.499 4.340 0.000 0.000 0.197 50 R C 0.110 176.384 176.300 -0.043 0.000 0.971 50 R CA 0.302 56.374 56.100 -0.045 0.000 1.030 50 R CB -0.009 30.265 30.300 -0.044 0.000 0.932 50 R HN 0.434 nan 8.270 nan 0.000 0.477 51 R N 2.053 122.524 120.500 -0.049 0.000 2.346 51 R HA 0.365 4.705 4.340 0.000 0.000 0.311 51 R C -2.130 174.146 176.300 -0.041 0.000 0.983 51 R CA -2.017 54.055 56.100 -0.046 0.000 0.880 51 R CB 0.971 31.237 30.300 -0.056 0.000 1.100 51 R HN 0.077 nan 8.270 nan 0.000 0.453 58 H N -0.228 118.849 119.070 0.012 0.000 2.980 58 H HA 0.796 5.352 4.556 0.000 0.000 0.367 58 H C -0.206 175.128 175.328 0.009 0.000 1.206 58 H CA -0.520 55.538 56.048 0.016 0.000 1.126 58 H CB 1.270 31.042 29.762 0.016 0.000 1.838 58 H HN 0.301 nan 8.280 nan 0.000 0.552 59 A N 1.910 124.732 122.820 0.004 0.000 2.462 59 A HA 0.334 4.654 4.320 0.000 0.000 0.243 59 A C -0.292 177.223 177.584 -0.115 0.000 1.076 59 A CA -0.527 51.443 52.037 -0.112 0.000 0.773 59 A CB -0.057 18.931 19.000 -0.020 0.000 1.010 59 A HN 0.524 nan 8.150 nan 0.000 0.493 60 L N 2.644 123.755 121.223 -0.187 0.000 2.265 60 L HA 0.643 4.983 4.340 0.000 0.000 0.289 60 L C 0.182 177.044 176.870 -0.012 0.000 1.033 60 L CA 0.112 54.929 54.840 -0.039 0.000 0.814 60 L CB 0.951 43.040 42.059 0.050 0.000 1.203 60 L HN 0.735 nan 8.230 nan 0.000 0.423 61 A N 6.080 128.970 122.820 0.116 0.000 2.323 61 A HA 0.712 5.032 4.320 0.000 0.000 0.305 61 A C -0.164 177.516 177.584 0.160 0.000 1.275 61 A CA -0.633 51.534 52.037 0.216 0.000 0.804 61 A CB 0.336 19.494 19.000 0.263 0.000 1.152 61 A HN 0.755 nan 8.150 nan 0.000 0.487 62 R N 3.419 124.015 120.500 0.160 0.000 2.748 62 R HA 0.295 4.635 4.340 0.000 0.000 0.283 62 R C -0.075 176.302 176.300 0.127 0.000 1.507 62 R CA -0.199 55.977 56.100 0.128 0.000 1.666 62 R CB 0.406 30.781 30.300 0.124 0.000 1.237 62 R HN 0.732 nan 8.270 nan 0.000 0.633 63 L N -0.106 121.189 121.223 0.119 0.000 2.307 63 L HA 0.114 4.454 4.340 0.000 0.000 0.211 63 L C 1.710 178.631 176.870 0.085 0.000 1.099 63 L CA 0.913 55.821 54.840 0.114 0.000 0.816 63 L CB -0.381 41.722 42.059 0.073 0.000 0.952 63 L HN 0.758 nan 8.230 nan 0.000 0.455 64 G N 0.934 109.775 108.800 0.068 0.000 2.686 64 G HA2 -0.499 3.461 3.960 0.000 0.000 0.329 64 G HA3 -0.499 3.461 3.960 0.000 0.000 0.329 64 G C 1.194 176.121 174.900 0.045 0.000 1.187 64 G CA 1.168 46.301 45.100 0.055 0.000 0.965 64 G HN 0.407 nan 8.290 nan 0.000 0.549 65 A N 0.369 123.216 122.820 0.046 0.000 1.865 65 A HA 0.106 4.426 4.320 0.000 0.000 0.217 65 A C 2.603 180.209 177.584 0.036 0.000 1.191 65 A CA 3.313 55.372 52.037 0.038 0.000 0.623 65 A CB -0.671 18.352 19.000 0.038 0.000 0.826 65 A HN 1.623 nan 8.150 nan 0.000 0.444 66 I N -3.032 117.565 120.570 0.045 0.000 3.334 66 I HA 0.156 4.326 4.170 0.000 0.000 0.282 66 I C 2.047 178.176 176.117 0.021 0.000 1.313 66 I CA 0.859 62.183 61.300 0.039 0.000 1.396 66 I CB -0.387 37.649 38.000 0.060 0.000 1.054 66 I HN 0.179 nan 8.210 nan 0.000 0.495 67 A N 1.831 124.663 122.820 0.021 0.000 1.930 67 A HA 0.048 4.369 4.320 0.000 0.000 0.217 67 A C 2.608 180.192 177.584 0.000 0.000 1.175 67 A CA 1.588 53.629 52.037 0.006 0.000 0.627 67 A CB -0.725 18.284 19.000 0.015 0.000 0.815 67 A HN 0.569 nan 8.150 nan 0.000 0.443 68 A N -0.627 122.197 122.820 0.007 0.000 1.933 68 A HA -0.199 4.122 4.320 0.000 0.000 0.218 68 A C 2.091 179.674 177.584 -0.001 0.000 1.175 68 A CA 1.705 53.744 52.037 0.004 0.000 0.628 68 A CB -0.452 18.553 19.000 0.008 0.000 0.814 68 A HN 0.656 nan 8.150 nan 0.000 0.444 69 Q N -1.141 118.660 119.800 0.001 0.000 2.269 69 Q HA 0.242 4.583 4.340 0.000 0.000 0.201 69 Q C -0.202 175.790 176.000 -0.013 0.000 0.946 69 Q CA 0.471 56.273 55.803 -0.002 0.000 0.877 69 Q CB 0.149 28.890 28.738 0.006 0.000 0.963 69 Q HN 0.567 nan 8.270 nan 0.000 0.472 70 L N 1.837 123.049 121.223 -0.019 0.000 2.495 70 L HA 0.271 4.611 4.340 0.000 0.000 0.248 70 L C -1.892 174.950 176.870 -0.047 0.000 1.229 70 L CA -1.354 53.462 54.840 -0.040 0.000 0.942 70 L CB 1.030 43.057 42.059 -0.052 0.000 1.242 70 L HN -0.056 nan 8.230 nan 0.000 0.484 71 P HA -0.161 nan 4.420 nan 0.000 0.218 71 P C 0.330 177.598 177.300 -0.053 0.000 1.148 71 P CA 1.266 64.344 63.100 -0.037 0.000 0.822 71 P CB 0.394 32.077 31.700 -0.028 0.000 0.784 72 D N -1.008 119.351 120.400 -0.067 0.000 2.358 72 D HA 0.052 4.692 4.640 0.000 0.000 0.224 72 D C 1.622 177.846 176.300 -0.127 0.000 1.123 72 D CA -0.243 53.707 54.000 -0.084 0.000 0.833 72 D CB -0.299 40.455 40.800 -0.075 0.000 0.946 72 D HN 0.027 nan 8.370 nan 0.000 0.505 73 L N 1.179 122.315 121.223 -0.144 0.000 2.042 73 L HA -0.145 4.195 4.340 0.000 0.000 0.210 73 L C 2.034 178.715 176.870 -0.314 0.000 1.076 73 L CA 1.892 56.598 54.840 -0.224 0.000 0.749 73 L CB -0.317 41.612 42.059 -0.218 0.000 0.893 73 L HN -0.004 nan 8.230 nan 0.000 0.432 74 E N -1.135 118.902 120.200 -0.272 0.000 2.077 74 E HA -0.313 4.037 4.350 0.000 0.000 0.193 74 E C 2.208 178.617 176.600 -0.318 0.000 0.989 74 E CA 1.399 57.584 56.400 -0.359 0.000 0.800 74 E CB -0.184 29.409 29.700 -0.178 0.000 0.746 74 E HN 0.709 nan 8.360 nan 0.000 0.452 75 Q N 0.221 119.902 119.800 -0.198 0.000 2.124 75 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 75 Q C 2.138 178.035 176.000 -0.172 0.000 0.977 75 Q CA 1.353 57.065 55.803 -0.152 0.000 0.850 75 Q CB 0.080 28.757 28.738 -0.101 0.000 0.901 75 Q HN 0.202 nan 8.270 nan 0.000 0.429 76 R N -0.165 120.216 120.500 -0.197 0.000 2.115 76 R HA -0.065 4.276 4.340 0.000 0.000 0.230 76 R C 2.359 178.525 176.300 -0.224 0.000 1.111 76 R CA 1.069 57.058 56.100 -0.185 0.000 0.976 76 R CB -0.165 30.019 30.300 -0.193 0.000 0.870 76 R HN 0.307 nan 8.270 nan 0.000 0.445 77 L N 0.580 121.586 121.223 -0.361 0.000 2.056 77 L HA -0.148 4.192 4.340 0.000 0.000 0.207 77 L C 2.150 178.849 176.870 -0.284 0.000 1.078 77 L CA 1.406 55.989 54.840 -0.429 0.000 0.749 77 L CB -0.407 41.160 42.059 -0.820 0.000 0.901 77 L HN 0.221 nan 8.230 nan 0.000 0.433 78 E N -0.006 120.028 120.200 -0.277 0.000 2.077 78 E HA -0.270 4.080 4.350 0.000 0.000 0.193 78 E C 2.195 178.686 176.600 -0.182 0.000 0.989 78 E CA 1.172 57.463 56.400 -0.181 0.000 0.800 78 E CB -0.108 29.510 29.700 -0.137 0.000 0.746 78 E HN 0.548 nan 8.360 nan 0.000 0.452 79 Q N -0.138 119.595 119.800 -0.112 0.000 2.291 79 Q HA -0.084 4.257 4.340 0.000 0.000 0.205 79 Q C 1.450 177.551 176.000 0.167 0.000 0.970 79 Q CA 1.514 57.313 55.803 -0.007 0.000 0.876 79 Q CB 0.086 28.831 28.738 0.011 0.000 0.935 79 Q HN 0.284 nan 8.270 nan 0.000 0.455 80 T N -4.109 110.517 114.554 0.120 0.000 3.243 80 T HA 0.138 4.489 4.350 0.000 0.000 0.264 80 T C -0.381 174.509 174.700 0.317 0.000 1.000 80 T CA -0.570 61.682 62.100 0.254 0.000 0.901 80 T CB -0.333 68.673 68.868 0.228 0.000 1.083 80 T HN 0.240 nan 8.240 nan 0.000 0.559 81 Y N 0.679 121.001 120.300 0.036 0.000 3.305 81 Y HA -0.239 4.312 4.550 0.001 0.000 0.212 81 Y C 0.584 176.496 175.900 0.019 0.000 1.248 81 Y CA 0.349 58.465 58.100 0.027 0.000 1.359 81 Y CB -2.691 35.766 38.460 -0.006 0.000 1.407 81 Y HN 0.330 nan 8.280 nan 0.000 0.572 82 T N 0.620 115.224 114.554 0.084 0.000 2.870 82 T HA 0.041 4.391 4.350 0.000 0.000 0.300 82 T C 0.970 175.722 174.700 0.087 0.000 0.989 82 T CA -0.053 62.078 62.100 0.052 0.000 1.139 82 T CB 0.838 69.695 68.868 -0.019 0.000 0.920 82 T HN 0.274 nan 8.240 nan 0.000 0.537 83 D N 1.439 121.803 120.400 -0.059 0.000 2.338 83 D HA 0.281 4.921 4.640 0.000 0.000 0.224 83 D C 0.668 176.756 176.300 -0.353 0.000 0.967 83 D CA 0.352 54.218 54.000 -0.224 0.000 0.896 83 D CB 0.415 41.011 40.800 -0.340 0.000 1.028 83 D HN 0.615 nan 8.370 nan 0.000 0.493 84 A N 0.108 122.738 122.820 -0.317 0.000 2.486 84 A HA 0.592 4.912 4.320 0.000 0.000 0.300 84 A C -1.850 175.713 177.584 -0.035 0.000 1.048 84 A CA -0.563 51.368 52.037 -0.176 0.000 0.696 84 A CB 1.662 20.615 19.000 -0.078 0.000 1.278 84 A HN 0.050 nan 8.150 nan 0.000 0.405 85 F N 1.879 121.672 119.950 -0.261 0.000 2.574 85 F HA 0.749 5.276 4.527 0.000 0.000 0.313 85 F C -1.644 174.049 175.800 -0.179 0.000 1.130 85 F CA -0.743 57.164 58.000 -0.156 0.000 0.936 85 F CB 1.628 40.577 39.000 -0.086 0.000 1.219 85 F HN 0.679 nan 8.300 nan 0.000 0.445 86 L N 6.825 127.619 121.223 -0.715 0.000 2.493 86 L HA 0.771 5.111 4.340 0.000 0.000 0.265 86 L C -1.883 174.657 176.870 -0.551 0.000 0.954 86 L CA -0.655 53.899 54.840 -0.476 0.000 0.844 86 L CB 2.128 44.098 42.059 -0.148 0.000 1.302 86 L HN 0.469 nan 8.230 nan 0.000 0.405 87 V N 5.221 124.910 119.914 -0.375 0.000 2.384 87 V HA 0.436 4.556 4.120 0.000 0.000 0.287 87 V C -0.512 175.533 176.094 -0.082 0.000 1.020 87 V CA -0.482 61.683 62.300 -0.224 0.000 0.850 87 V CB 1.622 33.356 31.823 -0.148 0.000 0.987 87 V HN 0.559 nan 8.190 nan 0.000 0.436 88 L N 6.068 127.266 121.223 -0.042 0.000 2.276 88 L HA 0.564 4.904 4.340 0.000 0.000 0.286 88 L C 0.051 176.928 176.870 0.012 0.000 1.024 88 L CA -0.042 54.795 54.840 -0.005 0.000 0.826 88 L CB 0.930 42.993 42.059 0.006 0.000 1.211 88 L HN 0.639 nan 8.230 nan 0.000 0.422 89 R N 4.595 125.105 120.500 0.015 0.000 2.246 89 R HA 0.567 4.907 4.340 0.000 0.000 0.332 89 R C 0.680 176.990 176.300 0.018 0.000 0.974 89 R CA 0.564 56.677 56.100 0.022 0.000 0.837 89 R CB 0.613 30.927 30.300 0.025 0.000 1.145 89 R HN 0.946 nan 8.270 nan 0.000 0.467 90 G N 2.636 111.446 108.800 0.017 0.000 2.596 90 G HA2 -0.453 3.508 3.960 0.000 0.000 0.304 90 G HA3 -0.453 3.508 3.960 0.000 0.000 0.304 90 G C 0.599 175.505 174.900 0.010 0.000 1.189 90 G CA 0.783 45.890 45.100 0.012 0.000 0.986 90 G HN 0.665 nan 8.290 nan 0.000 0.548 91 T N -1.060 113.499 114.554 0.008 0.000 3.069 91 T HA 0.485 4.836 4.350 0.000 0.000 0.252 91 T C 0.586 175.292 174.700 0.009 0.000 1.053 91 T CA 1.242 63.346 62.100 0.006 0.000 0.964 91 T CB 0.598 69.468 68.868 0.003 0.000 1.005 91 T HN 0.767 nan 8.240 nan 0.000 0.532 92 E N 1.441 121.648 120.200 0.013 0.000 2.166 92 E HA 0.447 4.797 4.350 0.000 0.000 0.275 92 E C -1.034 175.577 176.600 0.018 0.000 0.941 92 E CA -0.798 55.612 56.400 0.016 0.000 0.784 92 E CB 1.761 31.471 29.700 0.018 0.000 1.115 92 E HN 0.052 nan 8.360 nan 0.000 0.399 93 V N 5.994 125.921 119.914 0.023 0.000 2.415 93 V HA 0.004 4.124 4.120 0.000 0.000 0.267 93 V C 1.118 177.230 176.094 0.030 0.000 1.042 93 V CA 0.057 62.372 62.300 0.025 0.000 1.000 93 V CB 0.644 32.491 31.823 0.041 0.000 1.015 93 V HN 0.692 nan 8.190 nan 0.000 0.478 94 V N 1.933 121.861 119.914 0.024 0.000 3.643 94 V HA 0.759 4.879 4.120 0.000 0.000 0.280 94 V C 0.608 176.732 176.094 0.049 0.000 1.351 94 V CA 0.594 62.915 62.300 0.035 0.000 1.073 94 V CB 0.065 31.907 31.823 0.032 0.000 0.863 94 V HN 0.865 nan 8.190 nan 0.000 0.436 95 A N -0.211 122.636 122.820 0.045 0.000 2.566 95 A HA 0.810 5.130 4.320 0.000 0.000 0.297 95 A C -0.992 176.632 177.584 0.067 0.000 1.059 95 A CA -0.497 51.592 52.037 0.087 0.000 0.691 95 A CB 1.639 20.727 19.000 0.145 0.000 1.282 95 A HN 0.372 nan 8.150 nan 0.000 0.401 96 E N -0.107 120.167 120.200 0.122 0.000 2.366 96 E HA 0.530 4.880 4.350 0.000 0.000 0.278 96 E C -2.136 174.526 176.600 0.103 0.000 0.923 96 E CA -0.528 55.905 56.400 0.056 0.000 0.761 96 E CB 2.751 32.522 29.700 0.118 0.000 1.231 96 E HN 0.670 nan 8.360 nan 0.000 0.443 97 Y N 1.800 121.936 120.300 -0.274 0.000 2.479 97 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 97 Y C -2.167 173.364 175.900 -0.615 0.000 1.055 97 Y CA -0.597 57.355 58.100 -0.248 0.000 1.023 97 Y CB 1.279 39.691 38.460 -0.079 0.000 1.287 97 Y HN 0.506 nan 8.280 nan 0.000 0.447 98 Y N 4.641 124.551 120.300 -0.650 0.000 2.421 98 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 98 Y C -0.267 175.202 175.900 -0.718 0.000 0.996 98 Y CA -1.318 56.515 58.100 -0.444 0.000 1.046 98 Y CB 1.574 40.007 38.460 -0.045 0.000 1.226 98 Y HN 0.697 nan 8.280 nan 0.000 0.445 99 R N 1.522 121.851 120.500 -0.285 0.000 2.774 99 R HA 0.673 5.013 4.340 0.000 0.000 0.269 99 R C -0.090 176.195 176.300 -0.026 0.000 1.068 99 R CA -0.399 55.623 56.100 -0.130 0.000 1.180 99 R CB 0.392 30.732 30.300 0.068 0.000 1.077 99 R HN 0.711 nan 8.270 nan 0.000 0.513 100 A N 0.782 123.601 122.820 -0.001 0.000 2.546 100 A HA 0.379 4.699 4.320 0.000 0.000 0.243 100 A C 1.401 179.017 177.584 0.053 0.000 1.063 100 A CA 0.499 52.542 52.037 0.010 0.000 0.757 100 A CB -0.731 18.295 19.000 0.044 0.000 0.991 100 A HN 1.286 nan 8.150 nan 0.000 0.503 101 G N 0.766 109.585 108.800 0.032 0.000 2.195 101 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 101 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 101 G C -0.002 174.952 174.900 0.090 0.000 0.984 101 G CA 0.410 45.539 45.100 0.048 0.000 0.633 101 G HN 1.414 nan 8.290 nan 0.000 0.525 102 F N 2.271 122.202 119.950 -0.032 0.000 2.427 102 F HA 0.740 5.267 4.527 0.000 0.000 0.348 102 F C 0.385 176.141 175.800 -0.074 0.000 1.125 102 F CA -0.292 57.700 58.000 -0.013 0.000 0.989 102 F CB 1.240 40.280 39.000 0.067 0.000 1.165 102 F HN 0.400 nan 8.300 nan 0.000 0.442 103 A N 7.263 129.808 122.820 -0.458 0.000 2.322 103 A HA 0.467 4.787 4.320 0.000 0.000 0.269 103 A C -1.930 175.317 177.584 -0.563 0.000 1.094 103 A CA -1.409 50.382 52.037 -0.411 0.000 0.807 103 A CB 0.254 19.039 19.000 -0.358 0.000 1.047 103 A HN 0.658 nan 8.150 nan 0.000 0.487 104 P HA -0.161 nan 4.420 nan 0.000 0.217 104 P C 0.429 177.472 177.300 -0.430 0.000 1.148 104 P CA 1.766 64.238 63.100 -1.046 0.000 0.828 104 P CB 0.091 31.321 31.700 -0.784 0.000 0.783 105 D N -2.649 117.562 120.400 -0.315 0.000 2.368 105 D HA 0.021 4.662 4.640 0.000 0.000 0.218 105 D C -0.094 176.084 176.300 -0.203 0.000 1.112 105 D CA -0.078 53.817 54.000 -0.175 0.000 0.834 105 D CB -0.663 40.058 40.800 -0.132 0.000 0.953 105 D HN 0.026 nan 8.370 nan 0.000 0.505 106 D N 1.152 121.309 120.400 -0.405 0.000 2.362 106 D HA 0.202 4.842 4.640 0.000 0.000 0.242 106 D C 0.553 176.743 176.300 -0.183 0.000 1.132 106 D CA 0.006 53.697 54.000 -0.515 0.000 0.907 106 D CB 1.146 41.205 40.800 -1.235 0.000 1.195 106 D HN 0.048 nan 8.370 nan 0.000 0.429 107 R N 0.827 121.298 120.500 -0.047 0.000 2.536 107 R HA 0.405 4.745 4.340 0.000 0.000 0.279 107 R C 0.020 176.508 176.300 0.314 0.000 1.001 107 R CA -0.636 55.552 56.100 0.147 0.000 1.027 107 R CB 1.357 31.686 30.300 0.048 0.000 1.096 107 R HN 0.478 nan 8.270 nan 0.000 0.502 108 H N 1.695 120.901 119.070 0.226 0.000 2.771 108 H HA 0.181 4.737 4.556 0.000 0.000 0.361 108 H C -1.201 174.169 175.328 0.070 0.000 1.108 108 H CA -0.933 55.228 56.048 0.187 0.000 1.201 108 H CB 1.650 31.511 29.762 0.164 0.000 1.681 108 H HN 0.309 nan 8.280 nan 0.000 0.534 109 L N 4.790 126.011 121.223 -0.003 0.000 2.525 109 L HA -0.001 4.339 4.340 0.000 0.000 0.278 109 L C 0.320 177.329 176.870 0.233 0.000 1.218 109 L CA 0.534 55.411 54.840 0.061 0.000 0.878 109 L CB 0.124 42.130 42.059 -0.089 0.000 1.127 109 L HN 0.716 nan 8.230 nan 0.000 0.492 110 L N 4.853 126.174 121.223 0.163 0.000 2.554 110 L HA 0.043 4.383 4.340 0.000 0.000 0.225 110 L C 1.245 178.192 176.870 0.129 0.000 1.104 110 L CA -0.290 54.634 54.840 0.140 0.000 0.866 110 L CB -0.169 41.952 42.059 0.103 0.000 1.047 110 L HN 0.746 nan 8.230 nan 0.000 0.468 111 M N -0.006 119.697 119.600 0.170 0.000 7.319 111 M HA -0.372 4.108 4.480 0.000 0.000 0.191 111 M C 1.547 177.933 176.300 0.144 0.000 0.480 111 M CA 2.058 57.474 55.300 0.193 0.000 1.311 111 M CB -1.636 31.057 32.600 0.155 0.000 0.421 111 M HN 0.221 nan 8.290 nan 0.000 0.563 112 A N 0.028 122.940 122.820 0.154 0.000 2.239 112 A HA 0.245 4.565 4.320 0.000 0.000 0.209 112 A C 1.903 179.575 177.584 0.148 0.000 1.171 112 A CA 1.247 53.400 52.037 0.193 0.000 0.768 112 A CB -0.532 18.675 19.000 0.346 0.000 0.790 112 A HN 0.509 nan 8.150 nan 0.000 0.478 113 V N 0.026 119.999 119.914 0.099 0.000 2.568 113 V HA -0.243 3.877 4.120 0.000 0.000 0.253 113 V C 2.616 178.712 176.094 0.003 0.000 1.072 113 V CA 2.177 64.498 62.300 0.035 0.000 1.084 113 V CB -0.768 31.084 31.823 0.047 0.000 0.676 113 V HN 0.612 nan 8.190 nan 0.000 0.469 114 S N -0.313 115.411 115.700 0.040 0.000 2.387 114 S HA -0.265 4.205 4.470 0.000 0.000 0.230 114 S C 1.955 176.562 174.600 0.011 0.000 1.035 114 S CA 1.556 59.773 58.200 0.030 0.000 1.014 114 S CB -0.288 62.924 63.200 0.019 0.000 0.836 114 S HN 0.647 nan 8.310 nan 0.000 0.466 115 K N 1.113 121.518 120.400 0.009 0.000 2.097 115 K HA -0.014 4.306 4.320 0.000 0.000 0.206 115 K C 2.353 178.907 176.600 -0.076 0.000 1.049 115 K CA 1.453 57.738 56.287 -0.004 0.000 0.933 115 K CB -0.269 32.268 32.500 0.062 0.000 0.717 115 K HN 0.217 nan 8.250 nan 0.000 0.442 116 S N 1.479 117.041 115.700 -0.231 0.000 2.402 116 S HA -0.031 4.439 4.470 0.000 0.000 0.229 116 S C 1.916 176.413 174.600 -0.172 0.000 1.021 116 S CA 0.837 58.714 58.200 -0.538 0.000 0.974 116 S CB -0.167 62.280 63.200 -1.255 0.000 0.800 116 S HN 0.200 nan 8.310 nan 0.000 0.484 117 L N 0.412 121.614 121.223 -0.034 0.000 2.056 117 L HA -0.113 4.227 4.340 0.000 0.000 0.207 117 L C 2.749 179.712 176.870 0.155 0.000 1.078 117 L CA 0.854 55.762 54.840 0.113 0.000 0.749 117 L CB -0.830 41.311 42.059 0.136 0.000 0.901 117 L HN 0.452 nan 8.230 nan 0.000 0.433 118 C N 0.812 120.200 119.300 0.147 0.000 2.432 118 C HA -0.083 4.377 4.460 0.000 0.000 0.277 118 C C 2.937 178.013 174.990 0.143 0.000 1.249 118 C CA 0.976 60.109 59.018 0.191 0.000 1.725 118 C CB -1.237 26.547 27.740 0.073 0.000 2.028 118 C HN 0.648 nan 8.230 nan 0.000 0.477 119 G N -0.390 108.494 108.800 0.140 0.000 2.450 119 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 119 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 119 G C 1.746 176.816 174.900 0.283 0.000 1.130 119 G CA 1.672 46.923 45.100 0.251 0.000 0.760 119 G HN 0.569 nan 8.290 nan 0.000 0.557 120 T N 0.749 115.454 114.554 0.253 0.000 2.777 120 T HA -0.092 4.258 4.350 0.000 0.000 0.266 120 T C 2.564 177.229 174.700 -0.058 0.000 1.040 120 T CA 1.156 63.351 62.100 0.159 0.000 1.141 120 T CB -0.221 68.792 68.868 0.242 0.000 0.868 120 T HN 0.085 nan 8.240 nan 0.000 0.444 121 V N 1.355 121.276 119.914 0.011 0.000 2.343 121 V HA -0.154 3.967 4.120 0.000 0.000 0.247 121 V C 2.682 178.636 176.094 -0.234 0.000 1.051 121 V CA 1.301 63.561 62.300 -0.066 0.000 1.036 121 V CB -0.784 31.072 31.823 0.055 0.000 0.654 121 V HN 0.311 nan 8.190 nan 0.000 0.451 122 V N 1.057 120.869 119.914 -0.170 0.000 2.332 122 V HA -0.226 3.894 4.120 0.000 0.000 0.248 122 V C 2.666 178.448 176.094 -0.519 0.000 1.055 122 V CA 2.273 64.427 62.300 -0.243 0.000 1.038 122 V CB -1.504 30.277 31.823 -0.070 0.000 0.651 122 V HN 0.620 nan 8.190 nan 0.000 0.450 123 G N -0.463 107.774 108.800 -0.938 0.000 2.442 123 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 123 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 123 G C 1.754 176.106 174.900 -0.913 0.000 1.141 123 G CA 1.086 45.049 45.100 -1.896 0.000 0.763 123 G HN 0.628 nan 8.290 nan 0.000 0.554 124 A N 0.439 122.923 122.820 -0.560 0.000 1.933 124 A HA 0.128 4.448 4.320 0.000 0.000 0.218 124 A C 2.398 179.826 177.584 -0.261 0.000 1.175 124 A CA 1.201 53.066 52.037 -0.287 0.000 0.628 124 A CB -0.329 18.611 19.000 -0.100 0.000 0.814 124 A HN 0.364 nan 8.150 nan 0.000 0.444 125 L N -0.689 120.310 121.223 -0.374 0.000 2.217 125 L HA -0.085 4.255 4.340 0.000 0.000 0.211 125 L C 2.374 179.123 176.870 -0.201 0.000 1.107 125 L CA 0.432 55.090 54.840 -0.303 0.000 0.783 125 L CB -0.323 41.513 42.059 -0.371 0.000 0.919 125 L HN 0.222 nan 8.230 nan 0.000 0.442 126 V N -0.298 119.475 119.914 -0.234 0.000 2.358 126 V HA -0.262 3.859 4.120 0.000 0.000 0.246 126 V C 2.057 178.113 176.094 -0.064 0.000 1.047 126 V CA 1.736 63.964 62.300 -0.121 0.000 1.035 126 V CB -0.454 31.318 31.823 -0.085 0.000 0.658 126 V HN 0.420 nan 8.190 nan 0.000 0.452 127 D N 0.151 120.492 120.400 -0.098 0.000 2.149 127 D HA -0.172 4.469 4.640 0.000 0.000 0.198 127 D C 2.094 178.387 176.300 -0.012 0.000 0.990 127 D CA 1.247 55.227 54.000 -0.034 0.000 0.839 127 D CB -0.171 40.602 40.800 -0.046 0.000 0.948 127 D HN 0.559 nan 8.370 nan 0.000 0.460 128 E N -0.419 119.768 120.200 -0.022 0.000 2.482 128 E HA 0.130 4.480 4.350 0.000 0.000 0.196 128 E C 1.148 177.754 176.600 0.009 0.000 1.047 128 E CA 0.380 56.785 56.400 0.008 0.000 0.869 128 E CB 0.213 29.930 29.700 0.028 0.000 0.836 128 E HN 0.290 nan 8.360 nan 0.000 0.520 129 G N 1.894 110.694 108.800 0.001 0.000 2.143 129 G HA2 -0.346 3.615 3.960 0.000 0.000 0.248 129 G HA3 -0.346 3.615 3.960 0.000 0.000 0.248 129 G C 0.830 175.744 174.900 0.023 0.000 0.991 129 G CA 0.485 45.596 45.100 0.018 0.000 0.689 129 G HN 0.269 nan 8.290 nan 0.000 0.522 130 R N -0.838 119.657 120.500 -0.007 0.000 2.254 130 R HA 0.397 4.737 4.340 0.000 0.000 0.195 130 R C 0.875 177.149 176.300 -0.043 0.000 0.957 130 R CA 0.596 56.693 56.100 -0.004 0.000 1.024 130 R CB 0.556 30.837 30.300 -0.032 0.000 0.952 130 R HN 0.485 nan 8.270 nan 0.000 0.484 131 I N 0.941 121.452 120.570 -0.098 0.000 2.498 131 I HA 0.152 4.322 4.170 0.000 0.000 0.290 131 I C -1.146 174.974 176.117 0.006 0.000 1.032 131 I CA -1.001 60.191 61.300 -0.180 0.000 1.073 131 I CB 2.342 40.145 38.000 -0.330 0.000 1.251 131 I HN -0.180 nan 8.210 nan 0.000 0.426 132 D N 8.283 128.774 120.400 0.151 0.000 2.392 132 D HA 0.333 4.973 4.640 0.000 0.000 0.228 132 D C -1.917 174.477 176.300 0.157 0.000 1.074 132 D CA -2.314 51.775 54.000 0.149 0.000 0.838 132 D CB 2.130 43.025 40.800 0.158 0.000 1.067 132 D HN 0.117 nan 8.370 nan 0.000 0.511 133 P HA -0.095 nan 4.420 nan 0.000 0.220 133 P C 0.838 178.202 177.300 0.107 0.000 1.144 133 P CA 0.964 64.137 63.100 0.121 0.000 0.800 133 P CB 0.285 32.067 31.700 0.136 0.000 0.772 134 A N -1.605 121.271 122.820 0.094 0.000 2.119 134 A HA -0.068 4.252 4.320 0.000 0.000 0.216 134 A C 1.344 178.967 177.584 0.064 0.000 1.152 134 A CA 0.719 52.797 52.037 0.067 0.000 0.708 134 A CB -0.584 18.447 19.000 0.051 0.000 0.805 134 A HN 0.122 nan 8.150 nan 0.000 0.460 135 Q N 0.544 120.402 119.800 0.097 0.000 2.354 135 Q HA 0.252 4.592 4.340 0.000 0.000 0.244 135 Q C -2.449 173.591 176.000 0.067 0.000 0.969 135 Q CA -2.023 53.818 55.803 0.063 0.000 0.885 135 Q CB 0.395 29.169 28.738 0.061 0.000 1.241 135 Q HN 0.270 nan 8.270 nan 0.000 0.461 136 P HA 0.007 nan 4.420 nan 0.000 0.272 136 P C 0.783 178.096 177.300 0.022 0.000 1.223 136 P CA -0.064 63.038 63.100 0.002 0.000 0.784 136 P CB 0.749 32.427 31.700 -0.038 0.000 0.923 137 V N 2.167 122.111 119.914 0.050 0.000 2.380 137 V HA -0.268 3.852 4.120 0.000 0.000 0.251 137 V C 2.532 178.608 176.094 -0.031 0.000 1.063 137 V CA 3.029 65.361 62.300 0.052 0.000 1.055 137 V CB -2.044 29.792 31.823 0.023 0.000 0.657 137 V HN 0.732 nan 8.190 nan 0.000 0.455 138 T N -1.757 112.750 114.554 -0.078 0.000 3.051 138 T HA -0.167 4.183 4.350 0.000 0.000 0.269 138 T C 1.601 176.189 174.700 -0.187 0.000 1.127 138 T CA 1.283 63.304 62.100 -0.132 0.000 1.107 138 T CB -0.258 68.548 68.868 -0.103 0.000 0.898 138 T HN 0.504 nan 8.240 nan 0.000 0.517 139 E N 0.775 120.818 120.200 -0.261 0.000 2.204 139 E HA -0.107 4.243 4.350 0.000 0.000 0.195 139 E C 1.015 177.263 176.600 -0.586 0.000 0.990 139 E CA 1.280 57.398 56.400 -0.470 0.000 0.821 139 E CB -0.368 28.924 29.700 -0.681 0.000 0.750 139 E HN 0.790 nan 8.360 nan 0.000 0.477 140 Y N -1.665 118.561 120.300 -0.123 0.000 2.581 140 Y HA 0.322 4.872 4.550 0.000 0.000 0.271 140 Y C 0.341 176.108 175.900 -0.223 0.000 1.100 140 Y CA -0.083 57.935 58.100 -0.137 0.000 1.281 140 Y CB 1.095 39.484 38.460 -0.117 0.000 1.237 140 Y HN -0.193 nan 8.280 nan 0.000 0.514 141 V N 2.419 122.222 119.914 -0.185 0.000 2.315 141 V HA 0.225 4.346 4.120 0.000 0.000 0.265 141 V C -2.080 173.814 176.094 -0.334 0.000 1.019 141 V CA -1.398 60.645 62.300 -0.428 0.000 0.824 141 V CB 1.157 32.453 31.823 -0.878 0.000 1.072 141 V HN -0.013 nan 8.190 nan 0.000 0.448 142 P HA -0.124 nan 4.420 nan 0.000 0.219 142 P C 1.219 178.430 177.300 -0.149 0.000 1.146 142 P CA 1.041 64.043 63.100 -0.162 0.000 0.808 142 P CB 0.424 32.050 31.700 -0.123 0.000 0.779 143 E N -1.086 119.010 120.200 -0.173 0.000 2.472 143 E HA -0.035 4.315 4.350 0.000 0.000 0.200 143 E C 1.426 177.973 176.600 -0.088 0.000 1.046 143 E CA 0.466 56.812 56.400 -0.089 0.000 0.871 143 E CB -0.820 28.887 29.700 0.012 0.000 0.806 143 E HN 0.281 nan 8.360 nan 0.000 0.533 144 L N 0.106 121.214 121.223 -0.191 0.000 2.591 144 L HA 0.225 4.565 4.340 0.000 0.000 0.228 144 L C 0.702 177.547 176.870 -0.042 0.000 1.133 144 L CA -0.553 54.223 54.840 -0.107 0.000 0.880 144 L CB -0.128 41.821 42.059 -0.182 0.000 1.033 144 L HN 0.019 nan 8.230 nan 0.000 0.450 145 A N -0.061 122.724 122.820 -0.059 0.000 2.561 145 A HA 0.347 4.667 4.320 0.000 0.000 0.234 145 A C 1.494 179.064 177.584 -0.023 0.000 1.055 145 A CA 0.778 52.790 52.037 -0.042 0.000 0.756 145 A CB -0.196 18.775 19.000 -0.048 0.000 0.986 145 A HN 0.582 nan 8.150 nan 0.000 0.505 146 G N 0.817 109.602 108.800 -0.025 0.000 2.179 146 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 146 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 146 G C 0.614 175.500 174.900 -0.023 0.000 0.977 146 G CA 1.190 46.276 45.100 -0.023 0.000 0.641 146 G HN 2.232 nan 8.290 nan 0.000 0.533 147 S N -1.584 114.107 115.700 -0.015 0.000 2.767 147 S HA 0.679 5.149 4.470 0.000 0.000 0.300 147 S C 1.267 175.822 174.600 -0.075 0.000 1.123 147 S CA 0.325 58.512 58.200 -0.022 0.000 0.992 147 S CB 1.857 65.087 63.200 0.050 0.000 1.138 147 S HN 1.206 nan 8.310 nan 0.000 0.550 148 V N 0.477 120.290 119.914 -0.169 0.000 2.867 148 V HA -0.053 4.067 4.120 0.000 0.000 0.260 148 V C 0.785 176.640 176.094 -0.399 0.000 1.099 148 V CA 1.424 63.537 62.300 -0.312 0.000 1.122 148 V CB -1.182 30.374 31.823 -0.445 0.000 0.708 148 V HN 0.822 nan 8.190 nan 0.000 0.490 149 Y N -0.458 119.797 120.300 -0.075 0.000 2.470 149 Y HA 0.297 4.847 4.550 0.000 0.000 0.284 149 Y C 0.806 176.659 175.900 -0.078 0.000 1.188 149 Y CA -0.347 57.707 58.100 -0.077 0.000 1.269 149 Y CB -0.026 38.385 38.460 -0.083 0.000 1.094 149 Y HN 0.242 nan 8.280 nan 0.000 0.518 150 D N 0.069 120.474 120.400 0.008 0.000 2.411 150 D HA 0.403 5.043 4.640 0.000 0.000 0.225 150 D C 0.970 177.251 176.300 -0.032 0.000 1.156 150 D CA 0.869 54.860 54.000 -0.016 0.000 0.874 150 D CB 0.522 41.304 40.800 -0.030 0.000 1.034 150 D HN 0.452 nan 8.370 nan 0.000 0.502 151 G N 4.677 113.463 108.800 -0.023 0.000 3.131 151 G HA2 -0.178 3.782 3.960 0.000 0.000 0.198 151 G HA3 -0.178 3.782 3.960 0.000 0.000 0.198 151 G C -1.962 172.930 174.900 -0.014 0.000 1.435 151 G CA -0.508 44.577 45.100 -0.026 0.000 1.016 151 G HN 0.542 nan 8.290 nan 0.000 0.499 152 P HA 0.432 nan 4.420 nan 0.000 0.268 152 P C 0.397 177.719 177.300 0.037 0.000 1.208 152 P CA 0.674 63.781 63.100 0.010 0.000 0.777 152 P CB 1.111 32.817 31.700 0.009 0.000 0.875 153 S N 0.352 116.076 115.700 0.039 0.000 2.652 153 S HA 0.153 4.624 4.470 0.000 0.000 0.270 153 S C 1.234 175.880 174.600 0.077 0.000 1.243 153 S CA -0.683 57.551 58.200 0.057 0.000 0.999 153 S CB 0.456 63.686 63.200 0.050 0.000 0.973 153 S HN 0.147 nan 8.310 nan 0.000 0.544 154 V N 1.237 121.210 119.914 0.099 0.000 2.407 154 V HA -0.125 3.995 4.120 0.000 0.000 0.248 154 V C 2.324 178.469 176.094 0.085 0.000 1.055 154 V CA 1.774 64.128 62.300 0.091 0.000 1.049 154 V CB -1.105 30.776 31.823 0.097 0.000 0.662 154 V HN 0.823 nan 8.190 nan 0.000 0.455 155 L N 0.043 121.318 121.223 0.086 0.000 2.083 155 L HA -0.188 4.152 4.340 0.000 0.000 0.209 155 L C 2.409 179.319 176.870 0.067 0.000 1.083 155 L CA 1.882 56.770 54.840 0.080 0.000 0.752 155 L CB -0.687 41.410 42.059 0.064 0.000 0.899 155 L HN 0.346 nan 8.230 nan 0.000 0.433 156 Q N -1.444 118.390 119.800 0.057 0.000 2.224 156 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 156 Q C 2.134 178.160 176.000 0.044 0.000 0.970 156 Q CA 1.499 57.328 55.803 0.043 0.000 0.865 156 Q CB -0.088 28.666 28.738 0.027 0.000 0.922 156 Q HN 0.467 nan 8.270 nan 0.000 0.445 157 V N 0.914 120.867 119.914 0.065 0.000 2.307 157 V HA -0.253 3.868 4.120 0.000 0.000 0.245 157 V C 2.156 178.282 176.094 0.054 0.000 1.045 157 V CA 1.457 63.795 62.300 0.064 0.000 1.024 157 V CB -0.489 31.372 31.823 0.064 0.000 0.651 157 V HN 0.345 nan 8.190 nan 0.000 0.449 158 L N -0.003 121.271 121.223 0.085 0.000 2.079 158 L HA -0.214 4.126 4.340 0.000 0.000 0.210 158 L C 1.833 178.808 176.870 0.175 0.000 1.081 158 L CA 1.534 56.449 54.840 0.125 0.000 0.752 158 L CB -0.458 41.688 42.059 0.145 0.000 0.896 158 L HN 0.370 nan 8.230 nan 0.000 0.433 159 D N -1.174 119.315 120.400 0.149 0.000 2.349 159 D HA 0.071 4.711 4.640 0.000 0.000 0.214 159 D C 0.752 177.156 176.300 0.174 0.000 1.063 159 D CA 0.157 54.295 54.000 0.230 0.000 0.847 159 D CB 0.425 41.310 40.800 0.141 0.000 0.933 159 D HN 0.054 nan 8.370 nan 0.000 0.513 160 M N 0.221 119.818 119.600 -0.005 0.000 2.297 160 M HA -0.248 4.232 4.480 0.000 0.000 0.200 160 M C -0.458 175.715 176.300 -0.212 0.000 0.414 160 M CA 0.704 55.850 55.300 -0.257 0.000 0.449 160 M CB -2.303 29.904 32.600 -0.655 0.000 1.436 160 M HN 0.170 nan 8.290 nan 0.000 0.912 161 Q N 0.150 119.901 119.800 -0.082 0.000 2.354 161 Q HA 0.565 4.905 4.340 0.000 0.000 0.372 161 Q C -0.268 175.687 176.000 -0.076 0.000 0.923 161 Q CA -0.017 55.757 55.803 -0.049 0.000 1.123 161 Q CB 0.813 29.565 28.738 0.023 0.000 1.298 161 Q HN 0.597 nan 8.270 nan 0.000 0.419 162 I N -0.073 120.415 120.570 -0.136 0.000 2.466 162 I HA 0.231 4.401 4.170 0.000 0.000 0.289 162 I C -0.123 175.885 176.117 -0.182 0.000 1.026 162 I CA -0.828 60.383 61.300 -0.149 0.000 1.078 162 I CB 2.213 40.107 38.000 -0.177 0.000 1.249 162 I HN -0.035 nan 8.210 nan 0.000 0.429 163 S N 6.941 122.551 115.700 -0.149 0.000 2.481 163 S HA 0.602 5.072 4.470 0.000 0.000 0.276 163 S C -0.531 173.972 174.600 -0.160 0.000 1.247 163 S CA -0.117 58.002 58.200 -0.136 0.000 1.053 163 S CB -0.089 63.055 63.200 -0.093 0.000 0.925 163 S HN 0.399 nan 8.310 nan 0.000 0.491 164 I N 3.395 123.875 120.570 -0.150 0.000 2.582 164 I HA 0.256 4.426 4.170 0.000 0.000 0.292 164 I C -0.700 175.384 176.117 -0.055 0.000 1.066 164 I CA -0.859 60.355 61.300 -0.144 0.000 1.053 164 I CB 2.103 39.989 38.000 -0.191 0.000 1.241 164 I HN 0.451 nan 8.210 nan 0.000 0.421 165 D N 5.585 125.961 120.400 -0.040 0.000 2.545 165 D HA 0.052 4.692 4.640 0.000 0.000 0.227 165 D C -1.343 175.000 176.300 0.071 0.000 1.150 165 D CA 0.593 54.592 54.000 -0.001 0.000 1.046 165 D CB -0.283 40.500 40.800 -0.027 0.000 1.098 165 D HN 0.395 nan 8.370 nan 0.000 0.502 166 Y N 2.518 122.783 120.300 -0.058 0.000 2.301 166 Y HA 0.220 4.771 4.550 0.001 0.000 0.325 166 Y C -0.931 174.955 175.900 -0.023 0.000 1.103 166 Y CA -1.300 56.787 58.100 -0.021 0.000 1.182 166 Y CB 0.786 39.231 38.460 -0.024 0.000 1.139 166 Y HN 0.003 nan 8.280 nan 0.000 0.443 167 N N 4.479 123.225 118.700 0.076 0.000 2.415 167 N HA 0.022 4.762 4.740 0.000 0.000 0.250 167 N C -0.462 175.101 175.510 0.089 0.000 1.127 167 N CA 0.005 53.093 53.050 0.063 0.000 0.945 167 N CB 0.755 39.236 38.487 -0.010 0.000 1.196 167 N HN 0.746 nan 8.380 nan 0.000 0.499 168 E N 2.395 122.695 120.200 0.166 0.000 2.148 168 E HA 0.012 4.362 4.350 0.000 0.000 0.308 168 E C -1.112 175.301 176.600 -0.312 0.000 1.278 168 E CA -0.199 56.231 56.400 0.049 0.000 1.368 168 E CB -0.347 29.398 29.700 0.075 0.000 1.229 168 E HN 0.361 nan 8.360 nan 0.000 0.494 169 D N 1.743 122.003 120.400 -0.233 0.000 2.414 169 D HA 0.028 4.668 4.640 0.000 0.000 0.232 169 D C -0.224 175.988 176.300 -0.147 0.000 1.070 169 D CA -0.576 53.300 54.000 -0.206 0.000 0.839 169 D CB 0.537 41.309 40.800 -0.047 0.000 1.079 169 D HN 0.313 nan 8.370 nan 0.000 0.521 170 Y N 2.059 122.459 120.300 0.166 0.000 2.561 170 Y HA 0.008 4.559 4.550 0.000 0.000 0.291 170 Y C 1.968 177.968 175.900 0.166 0.000 1.141 170 Y CA 0.142 58.353 58.100 0.185 0.000 1.303 170 Y CB 0.215 38.797 38.460 0.204 0.000 1.015 170 Y HN 0.296 nan 8.280 nan 0.000 0.547 171 V N -1.442 118.615 119.914 0.239 0.000 3.212 171 V HA -0.015 4.105 4.120 0.000 0.000 0.244 171 V C 0.379 176.550 176.094 0.127 0.000 1.151 171 V CA 0.251 62.663 62.300 0.186 0.000 1.119 171 V CB -0.013 31.910 31.823 0.167 0.000 0.838 171 V HN 0.095 nan 8.190 nan 0.000 0.470 172 D N 2.457 122.915 120.400 0.096 0.000 2.382 172 D HA 0.045 4.685 4.640 0.000 0.000 0.259 172 D C -1.288 175.052 176.300 0.066 0.000 1.224 172 D CA -1.839 52.200 54.000 0.066 0.000 0.894 172 D CB 1.721 42.546 40.800 0.041 0.000 1.127 172 D HN 0.160 nan 8.370 nan 0.000 0.487 173 P HA -0.100 nan 4.420 nan 0.000 0.225 173 P C 0.561 177.887 177.300 0.044 0.000 1.148 173 P CA 0.679 63.815 63.100 0.059 0.000 0.779 173 P CB 0.263 31.994 31.700 0.053 0.000 0.780 174 A N -0.278 122.562 122.820 0.033 0.000 2.308 174 A HA 0.201 4.522 4.320 0.000 0.000 0.217 174 A C 1.262 178.849 177.584 0.004 0.000 1.216 174 A CA 0.105 52.154 52.037 0.021 0.000 0.864 174 A CB -0.621 18.391 19.000 0.019 0.000 0.902 174 A HN 0.337 nan 8.150 nan 0.000 0.499 175 S N -0.466 115.234 115.700 -0.001 0.000 2.614 175 S HA 0.246 4.716 4.470 0.000 0.000 0.265 175 S C 0.578 175.123 174.600 -0.091 0.000 1.303 175 S CA 0.064 58.239 58.200 -0.042 0.000 1.000 175 S CB 0.787 63.965 63.200 -0.036 0.000 0.935 175 S HN 0.244 nan 8.310 nan 0.000 0.551 176 E N 0.563 120.628 120.200 -0.224 0.000 2.265 176 E HA -0.040 4.311 4.350 0.000 0.000 0.196 176 E C 1.817 178.192 176.600 -0.376 0.000 0.996 176 E CA 0.755 56.927 56.400 -0.379 0.000 0.832 176 E CB -0.559 28.635 29.700 -0.843 0.000 0.756 176 E HN 0.508 nan 8.360 nan 0.000 0.491 177 V N 1.072 120.853 119.914 -0.221 0.000 2.287 177 V HA -0.312 3.808 4.120 0.000 0.000 0.248 177 V C 2.103 178.254 176.094 0.095 0.000 1.053 177 V CA 1.785 64.133 62.300 0.080 0.000 1.027 177 V CB -0.451 31.486 31.823 0.190 0.000 0.646 177 V HN 0.319 nan 8.190 nan 0.000 0.447 178 Q N -0.425 119.407 119.800 0.055 0.000 2.083 178 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 178 Q C 2.322 178.330 176.000 0.014 0.000 0.969 178 Q CA 1.942 57.786 55.803 0.069 0.000 0.838 178 Q CB -1.136 27.641 28.738 0.065 0.000 0.900 178 Q HN 0.632 nan 8.270 nan 0.000 0.436 179 T N 0.523 115.056 114.554 -0.035 0.000 2.788 179 T HA -0.173 4.177 4.350 0.000 0.000 0.268 179 T C 1.720 176.229 174.700 -0.319 0.000 1.044 179 T CA 1.576 63.632 62.100 -0.074 0.000 1.139 179 T CB -0.372 68.521 68.868 0.042 0.000 0.867 179 T HN 0.508 nan 8.240 nan 0.000 0.454 180 H N 0.193 118.855 119.070 -0.680 0.000 2.319 180 H HA -0.068 4.488 4.556 0.001 0.000 0.299 180 H C 2.507 177.645 175.328 -0.317 0.000 1.092 180 H CA 1.083 56.536 56.048 -0.992 0.000 1.302 180 H CB -0.305 29.175 29.762 -0.471 0.000 1.373 180 H HN 0.395 nan 8.280 nan 0.000 0.497 181 G N 0.016 108.837 108.800 0.035 0.000 2.408 181 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 181 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 181 G C 1.700 176.612 174.900 0.021 0.000 1.150 181 G CA 0.287 45.419 45.100 0.053 0.000 0.776 181 G HN 0.344 nan 8.290 nan 0.000 0.542 182 R N 0.501 121.004 120.500 0.004 0.000 2.115 182 R HA -0.010 4.330 4.340 0.000 0.000 0.230 182 R C 2.839 179.134 176.300 -0.009 0.000 1.111 182 R CA 1.293 57.395 56.100 0.002 0.000 0.976 182 R CB -0.266 30.037 30.300 0.004 0.000 0.870 182 R HN 0.289 nan 8.270 nan 0.000 0.445 183 S N 0.376 116.055 115.700 -0.035 0.000 2.423 183 S HA -0.052 4.419 4.470 0.000 0.000 0.231 183 S C 1.728 176.340 174.600 0.019 0.000 1.014 183 S CA 1.169 59.368 58.200 -0.002 0.000 0.965 183 S CB 0.233 63.419 63.200 -0.023 0.000 0.785 183 S HN 0.451 nan 8.310 nan 0.000 0.495 184 A N -0.262 122.566 122.820 0.014 0.000 2.288 184 A HA 0.592 4.912 4.320 0.000 0.000 0.216 184 A C 1.515 179.058 177.584 -0.069 0.000 1.199 184 A CA 0.666 52.702 52.037 -0.001 0.000 0.891 184 A CB -0.056 18.981 19.000 0.061 0.000 0.923 184 A HN 0.777 nan 8.150 nan 0.000 0.500 185 G N -2.721 106.056 108.800 -0.037 0.000 2.179 185 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 185 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 185 G C 0.485 175.407 174.900 0.037 0.000 0.990 185 G CA 0.327 45.422 45.100 -0.009 0.000 0.646 185 G HN 0.344 nan 8.290 nan 0.000 0.517 186 W N 1.005 122.113 121.300 -0.319 0.000 2.584 186 W HA 0.418 5.078 4.660 0.000 0.000 0.264 186 W C 1.637 178.059 176.519 -0.162 0.000 1.264 186 W CA 0.768 57.930 57.345 -0.304 0.000 1.306 186 W CB 0.137 29.352 29.460 -0.408 0.000 1.110 186 W HN 0.219 nan 8.180 nan 0.000 0.606 187 R N -1.444 119.109 120.500 0.090 0.000 2.836 187 R HA 0.351 4.691 4.340 0.000 0.000 0.269 187 R C -0.353 175.956 176.300 0.015 0.000 1.010 187 R CA -0.805 55.323 56.100 0.046 0.000 0.930 187 R CB 1.286 31.631 30.300 0.073 0.000 1.218 187 R HN -0.407 nan 8.270 nan 0.000 0.473 188 T N 2.625 117.182 114.554 0.004 0.000 2.853 188 T HA 0.099 4.449 4.350 0.000 0.000 0.298 188 T C 0.373 175.068 174.700 -0.009 0.000 0.978 188 T CA 0.057 62.153 62.100 -0.007 0.000 1.152 188 T CB 0.160 69.024 68.868 -0.008 0.000 0.914 188 T HN 0.190 nan 8.240 nan 0.000 0.539 189 R N 2.759 123.245 120.500 -0.023 0.000 2.679 189 R HA 0.268 4.608 4.340 0.000 0.000 0.268 189 R C 0.497 176.766 176.300 -0.051 0.000 1.044 189 R CA 0.000 56.080 56.100 -0.034 0.000 1.105 189 R CB 0.587 30.856 30.300 -0.051 0.000 0.989 189 R HN 0.533 nan 8.270 nan 0.000 0.447 190 R N 0.916 121.396 120.500 -0.033 0.000 2.720 190 R HA 0.273 4.613 4.340 0.000 0.000 0.272 190 R C -0.260 176.017 176.300 -0.038 0.000 0.991 190 R CA -1.005 55.080 56.100 -0.025 0.000 1.010 190 R CB 1.058 31.376 30.300 0.030 0.000 1.141 190 R HN 0.503 nan 8.270 nan 0.000 0.494 191 H N 0.429 119.517 119.070 0.029 0.000 3.001 191 H HA -0.000 4.557 4.556 0.001 0.000 0.334 191 H C 1.309 176.656 175.328 0.033 0.000 1.034 191 H CA 2.033 58.099 56.048 0.030 0.000 1.420 191 H CB 1.151 30.928 29.762 0.026 0.000 1.405 191 H HN 0.967 nan 8.280 nan 0.000 0.593 192 G N 3.660 112.560 108.800 0.167 0.000 2.217 192 G HA2 -0.242 3.719 3.960 0.000 0.000 0.246 192 G HA3 -0.242 3.719 3.960 0.000 0.000 0.246 192 G C 0.184 175.137 174.900 0.088 0.000 0.990 192 G CA 0.137 45.304 45.100 0.111 0.000 0.627 192 G HN 0.573 nan 8.290 nan 0.000 0.522 193 D N 2.104 122.550 120.400 0.077 0.000 2.382 193 D HA 0.461 5.101 4.640 0.000 0.000 0.240 193 D C -1.755 174.596 176.300 0.086 0.000 1.146 193 D CA -0.778 53.268 54.000 0.077 0.000 0.897 193 D CB 0.592 41.422 40.800 0.050 0.000 1.197 193 D HN 0.143 nan 8.370 nan 0.000 0.432 194 P HA 0.088 nan 4.420 nan 0.000 0.269 194 P C -0.127 177.226 177.300 0.088 0.000 1.215 194 P CA -0.149 63.025 63.100 0.123 0.000 0.780 194 P CB 0.649 32.472 31.700 0.205 0.000 0.898 195 A N 1.983 124.847 122.820 0.073 0.000 1.968 195 A HA 0.008 4.328 4.320 0.000 0.000 0.217 195 A C 0.509 178.116 177.584 0.038 0.000 1.169 195 A CA 1.652 53.720 52.037 0.051 0.000 0.638 195 A CB -0.759 18.271 19.000 0.050 0.000 0.812 195 A HN 0.727 nan 8.150 nan 0.000 0.446 196 D N -5.519 114.904 120.400 0.038 0.000 2.759 196 D HA 0.333 4.973 4.640 0.000 0.000 0.321 196 D C 0.394 176.682 176.300 -0.020 0.000 1.267 196 D CA 0.141 54.136 54.000 -0.009 0.000 0.933 196 D CB -0.067 40.705 40.800 -0.047 0.000 1.431 196 D HN -0.201 nan 8.370 nan 0.000 0.504 197 T N -1.019 113.456 114.554 -0.132 0.000 2.821 197 T HA -0.106 4.244 4.350 0.000 0.000 0.267 197 T C 1.323 175.901 174.700 -0.203 0.000 1.046 197 T CA 1.397 63.455 62.100 -0.071 0.000 1.139 197 T CB -0.602 68.282 68.868 0.028 0.000 0.871 197 T HN 0.373 nan 8.240 nan 0.000 0.454 198 Y N 1.613 121.626 120.300 -0.478 0.000 2.128 198 Y HA -0.109 4.441 4.550 0.000 0.000 0.284 198 Y C 2.628 178.378 175.900 -0.249 0.000 1.154 198 Y CA 0.963 58.599 58.100 -0.773 0.000 1.149 198 Y CB -0.607 37.130 38.460 -1.205 0.000 0.976 198 Y HN 0.279 nan 8.280 nan 0.000 0.505 199 E N -0.243 119.991 120.200 0.057 0.000 2.077 199 E HA -0.249 4.101 4.350 0.000 0.000 0.193 199 E C 2.066 178.740 176.600 0.123 0.000 0.989 199 E CA 1.195 57.660 56.400 0.108 0.000 0.800 199 E CB -0.388 29.372 29.700 0.100 0.000 0.746 199 E HN 0.435 nan 8.360 nan 0.000 0.452 200 F N 1.383 121.336 119.950 0.004 0.000 2.126 200 F HA -0.187 4.340 4.527 0.000 0.000 0.299 200 F C 1.844 177.657 175.800 0.021 0.000 1.096 200 F CA 1.395 59.394 58.000 -0.002 0.000 1.255 200 F CB -0.259 38.718 39.000 -0.039 0.000 0.997 200 F HN -0.004 nan 8.300 nan 0.000 0.479 201 L N 0.106 121.291 121.223 -0.064 0.000 2.079 201 L HA -0.225 4.115 4.340 0.000 0.000 0.210 201 L C 2.556 179.433 176.870 0.012 0.000 1.081 201 L CA 1.855 56.657 54.840 -0.063 0.000 0.752 201 L CB -1.409 40.762 42.059 0.187 0.000 0.896 201 L HN 0.364 nan 8.230 nan 0.000 0.433 202 T N -4.462 110.150 114.554 0.096 0.000 3.051 202 T HA -0.124 4.226 4.350 0.000 0.000 0.269 202 T C 1.677 176.375 174.700 -0.003 0.000 1.127 202 T CA 1.232 63.393 62.100 0.102 0.000 1.107 202 T CB -0.611 68.346 68.868 0.149 0.000 0.898 202 T HN 0.478 nan 8.240 nan 0.000 0.517 203 T N -0.256 114.234 114.554 -0.107 0.000 3.100 203 T HA 0.334 4.684 4.350 0.000 0.000 0.253 203 T C 0.656 175.256 174.700 -0.166 0.000 1.118 203 T CA -0.375 61.648 62.100 -0.129 0.000 1.058 203 T CB -0.581 68.199 68.868 -0.146 0.000 0.953 203 T HN 0.394 nan 8.240 nan 0.000 0.515 204 L N 2.122 123.226 121.223 -0.198 0.000 2.397 204 L HA 0.508 4.848 4.340 0.000 0.000 0.271 204 L C 0.602 177.392 176.870 -0.133 0.000 1.148 204 L CA -0.705 54.031 54.840 -0.174 0.000 0.825 204 L CB 0.534 42.504 42.059 -0.149 0.000 1.117 204 L HN 0.095 nan 8.230 nan 0.000 0.456 205 R N 1.591 122.017 120.500 -0.125 0.000 2.867 205 R HA 0.838 5.179 4.340 0.000 0.000 0.268 205 R C -0.339 175.883 176.300 -0.129 0.000 1.014 205 R CA -0.843 55.187 56.100 -0.118 0.000 0.946 205 R CB 2.004 32.256 30.300 -0.080 0.000 1.208 205 R HN 0.781 nan 8.270 nan 0.000 0.477 206 G N -0.477 108.248 108.800 -0.126 0.000 2.645 206 G HA2 0.232 4.192 3.960 0.000 0.000 0.292 206 G HA3 0.232 4.192 3.960 0.000 0.000 0.292 206 G C -0.584 174.262 174.900 -0.090 0.000 1.415 206 G CA -0.503 44.527 45.100 -0.116 0.000 0.785 206 G HN 0.497 nan 8.290 nan 0.000 0.483 207 D N -1.731 118.623 120.400 -0.076 0.000 2.349 207 D HA 0.280 4.921 4.640 0.000 0.000 0.224 207 D C 1.653 177.918 176.300 -0.060 0.000 1.029 207 D CA 1.148 55.113 54.000 -0.058 0.000 0.879 207 D CB 0.169 40.942 40.800 -0.045 0.000 0.906 207 D HN 1.704 nan 8.370 nan 0.000 0.528 208 G N -0.031 108.723 108.800 -0.076 0.000 2.213 208 G HA2 -0.265 3.696 3.960 0.000 0.000 0.226 208 G HA3 -0.265 3.696 3.960 0.000 0.000 0.226 208 G C 0.405 175.267 174.900 -0.063 0.000 0.992 208 G CA 0.274 45.331 45.100 -0.072 0.000 0.632 208 G HN 0.840 nan 8.290 nan 0.000 0.511 209 S N 0.475 116.140 115.700 -0.059 0.000 2.592 209 S HA 0.712 5.182 4.470 0.000 0.000 0.271 209 S C 0.251 174.818 174.600 -0.056 0.000 1.326 209 S CA 0.982 59.154 58.200 -0.047 0.000 1.024 209 S CB 1.860 65.038 63.200 -0.037 0.000 0.921 209 S HN 1.751 nan 8.310 nan 0.000 0.527 210 T N -2.714 111.816 114.554 -0.040 0.000 2.865 210 T HA 0.794 5.145 4.350 0.000 0.000 0.294 210 T C 0.761 175.451 174.700 -0.016 0.000 1.119 210 T CA -0.258 61.819 62.100 -0.038 0.000 1.007 210 T CB 1.072 69.920 68.868 -0.033 0.000 1.225 210 T HN 1.934 nan 8.240 nan 0.000 0.515 211 G N 0.072 108.869 108.800 -0.006 0.000 2.259 211 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 211 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 211 G C -0.099 174.824 174.900 0.038 0.000 1.001 211 G CA 0.201 45.311 45.100 0.017 0.000 0.627 211 G HN 1.063 nan 8.290 nan 0.000 0.501 212 E N 0.024 120.242 120.200 0.029 0.000 2.204 212 E HA 0.582 4.932 4.350 0.000 0.000 0.276 212 E C -0.481 176.160 176.600 0.068 0.000 0.974 212 E CA -1.192 55.245 56.400 0.062 0.000 0.815 212 E CB 0.725 30.451 29.700 0.044 0.000 1.119 212 E HN 0.177 nan 8.360 nan 0.000 0.393 213 F N 3.739 123.666 119.950 -0.037 0.000 2.578 213 F HA 0.046 4.574 4.527 0.001 0.000 0.381 213 F C -0.261 175.487 175.800 -0.088 0.000 1.069 213 F CA 0.569 58.513 58.000 -0.093 0.000 1.231 213 F CB 0.467 39.411 39.000 -0.093 0.000 1.086 213 F HN 0.407 nan 8.300 nan 0.000 0.564 214 Q N 6.728 126.069 119.800 -0.766 0.000 2.294 214 Q HA 0.158 4.498 4.340 0.000 0.000 0.264 214 Q C -1.796 173.609 176.000 -0.992 0.000 0.992 214 Q CA -0.953 54.415 55.803 -0.724 0.000 0.747 214 Q CB 1.080 29.607 28.738 -0.351 0.000 1.262 214 Q HN 0.769 nan 8.270 nan 0.000 0.452 215 Y N 3.254 122.848 120.300 -1.177 0.000 2.605 215 Y HA 0.214 4.764 4.550 0.000 0.000 0.336 215 Y C -0.849 174.768 175.900 -0.473 0.000 1.111 215 Y CA 0.386 58.001 58.100 -0.809 0.000 1.422 215 Y CB 0.579 38.838 38.460 -0.336 0.000 1.193 215 Y HN 0.675 nan 8.280 nan 0.000 0.526 216 C N 5.931 124.736 119.300 -0.824 0.000 2.505 216 C HA 0.316 4.777 4.460 0.000 0.000 0.342 216 C C 1.172 175.685 174.990 -0.795 0.000 1.121 216 C CA -0.435 58.137 59.018 -0.743 0.000 1.306 216 C CB 0.239 27.610 27.740 -0.615 0.000 1.897 216 C HN 1.022 nan 8.230 nan 0.000 0.446 217 S N 2.866 118.114 115.700 -0.753 0.000 2.419 217 S HA -0.129 4.342 4.470 0.000 0.000 0.235 217 S C 2.006 176.311 174.600 -0.490 0.000 1.019 217 S CA 1.587 59.377 58.200 -0.684 0.000 0.982 217 S CB -0.020 62.642 63.200 -0.897 0.000 0.789 217 S HN 1.027 nan 8.310 nan 0.000 0.490 218 A N 2.230 124.832 122.820 -0.362 0.000 1.972 218 A HA -0.156 4.165 4.320 0.000 0.000 0.219 218 A C 1.879 179.413 177.584 -0.083 0.000 1.169 218 A CA 1.542 53.547 52.037 -0.054 0.000 0.635 218 A CB -0.623 18.381 19.000 0.007 0.000 0.810 218 A HN 0.448 nan 8.150 nan 0.000 0.446 219 N N -0.020 118.596 118.700 -0.141 0.000 2.104 219 N HA -0.112 4.628 4.740 0.000 0.000 0.190 219 N C 1.662 177.095 175.510 -0.128 0.000 1.024 219 N CA 2.059 55.047 53.050 -0.102 0.000 0.853 219 N CB -0.759 37.653 38.487 -0.126 0.000 1.008 219 N HN 0.507 nan 8.380 nan 0.000 0.424 220 T N 0.646 115.119 114.554 -0.135 0.000 2.867 220 T HA -0.060 4.291 4.350 0.000 0.000 0.268 220 T C 0.945 175.590 174.700 -0.092 0.000 1.057 220 T CA 1.044 63.084 62.100 -0.099 0.000 1.136 220 T CB -0.196 68.619 68.868 -0.089 0.000 0.874 220 T HN 0.201 nan 8.240 nan 0.000 0.466 221 D N 0.882 121.262 120.400 -0.033 0.000 2.183 221 D HA -0.007 4.633 4.640 0.000 0.000 0.203 221 D C 2.228 178.624 176.300 0.159 0.000 0.969 221 D CA 0.415 54.464 54.000 0.082 0.000 0.842 221 D CB -0.401 40.535 40.800 0.226 0.000 0.957 221 D HN 0.206 nan 8.370 nan 0.000 0.484 222 V N 1.177 121.091 119.914 0.001 0.000 2.343 222 V HA -0.216 3.904 4.120 0.000 0.000 0.247 222 V C 2.619 178.717 176.094 0.007 0.000 1.051 222 V CA 1.108 63.376 62.300 -0.054 0.000 1.036 222 V CB -0.462 31.053 31.823 -0.513 0.000 0.654 222 V HN 0.215 nan 8.190 nan 0.000 0.451 223 L N 0.114 121.315 121.223 -0.037 0.000 2.042 223 L HA -0.186 4.154 4.340 0.000 0.000 0.210 223 L C 2.730 179.607 176.870 0.011 0.000 1.076 223 L CA 1.676 56.501 54.840 -0.025 0.000 0.749 223 L CB -0.824 41.217 42.059 -0.030 0.000 0.893 223 L HN 0.377 nan 8.230 nan 0.000 0.432 224 A N -0.812 121.991 122.820 -0.028 0.000 1.930 224 A HA -0.248 4.072 4.320 0.000 0.000 0.217 224 A C 2.062 179.846 177.584 0.333 0.000 1.175 224 A CA 1.195 53.173 52.037 -0.099 0.000 0.627 224 A CB -0.871 17.748 19.000 -0.636 0.000 0.815 224 A HN 0.620 nan 8.150 nan 0.000 0.443 225 W N 0.934 122.348 121.300 0.190 0.000 2.355 225 W HA -0.143 4.517 4.660 -0.000 0.000 0.309 225 W C 1.853 178.433 176.519 0.101 0.000 1.206 225 W CA 1.357 58.808 57.345 0.176 0.000 1.284 225 W CB -0.785 28.722 29.460 0.077 0.000 1.145 225 W HN 0.344 nan 8.180 nan 0.000 0.502 226 I N -0.154 120.535 120.570 0.199 0.000 2.208 226 I HA -0.348 3.823 4.170 0.000 0.000 0.245 226 I C 2.281 178.415 176.117 0.029 0.000 1.097 226 I CA 1.448 62.756 61.300 0.014 0.000 1.363 226 I CB -1.071 36.861 38.000 -0.114 0.000 1.051 226 I HN -0.292 nan 8.210 nan 0.000 0.413 227 V N 0.787 120.747 119.914 0.078 0.000 2.332 227 V HA -0.303 3.817 4.120 0.000 0.000 0.248 227 V C 2.384 178.572 176.094 0.156 0.000 1.055 227 V CA 2.013 64.359 62.300 0.078 0.000 1.038 227 V CB -0.668 31.259 31.823 0.173 0.000 0.651 227 V HN 0.461 nan 8.190 nan 0.000 0.450 228 E N -0.508 119.861 120.200 0.281 0.000 2.072 228 E HA -0.183 4.167 4.350 0.000 0.000 0.191 228 E C 2.507 179.238 176.600 0.219 0.000 0.985 228 E CA 0.794 57.371 56.400 0.296 0.000 0.801 228 E CB -0.153 29.796 29.700 0.416 0.000 0.750 228 E HN 0.382 nan 8.360 nan 0.000 0.452 229 R N 0.445 121.074 120.500 0.215 0.000 2.115 229 R HA -0.050 4.290 4.340 0.000 0.000 0.230 229 R C 2.241 178.603 176.300 0.103 0.000 1.111 229 R CA 0.620 56.806 56.100 0.143 0.000 0.976 229 R CB -0.493 29.871 30.300 0.107 0.000 0.870 229 R HN 0.128 nan 8.270 nan 0.000 0.445 230 V N 0.512 120.471 119.914 0.075 0.000 2.788 230 V HA -0.111 4.010 4.120 0.000 0.000 0.251 230 V C 2.173 178.301 176.094 0.056 0.000 1.068 230 V CA 2.032 64.360 62.300 0.047 0.000 1.090 230 V CB -0.242 31.546 31.823 -0.058 0.000 0.710 230 V HN 0.472 nan 8.190 nan 0.000 0.467 231 T N -3.955 110.645 114.554 0.077 0.000 2.990 231 T HA 0.306 4.656 4.350 0.000 0.000 0.249 231 T C 1.669 176.437 174.700 0.112 0.000 1.039 231 T CA 0.969 63.136 62.100 0.111 0.000 1.036 231 T CB 0.799 69.763 68.868 0.160 0.000 0.994 231 T HN 0.821 nan 8.240 nan 0.000 0.489 232 G N 1.555 110.422 108.800 0.110 0.000 2.184 232 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 232 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 232 G C -0.068 174.896 174.900 0.107 0.000 0.975 232 G CA 0.401 45.559 45.100 0.096 0.000 0.642 232 G HN 0.649 nan 8.290 nan 0.000 0.536 233 L N 0.392 121.698 121.223 0.137 0.000 2.325 233 L HA 0.524 4.864 4.340 0.000 0.000 0.279 233 L C 1.327 178.298 176.870 0.169 0.000 1.054 233 L CA -1.183 53.739 54.840 0.136 0.000 0.804 233 L CB 0.932 43.083 42.059 0.153 0.000 1.200 233 L HN 0.090 nan 8.230 nan 0.000 0.436 234 R N 0.649 121.235 120.500 0.142 0.000 2.638 234 R HA -0.117 4.224 4.340 0.000 0.000 0.268 234 R C 0.617 177.037 176.300 0.199 0.000 1.006 234 R CA 0.069 56.278 56.100 0.182 0.000 1.088 234 R CB 0.267 30.636 30.300 0.115 0.000 0.950 234 R HN 0.507 nan 8.270 nan 0.000 0.419 235 Y N 3.322 123.714 120.300 0.154 0.000 2.207 235 Y HA -0.260 4.291 4.550 0.001 0.000 0.287 235 Y C 1.782 177.703 175.900 0.035 0.000 1.156 235 Y CA 1.821 59.972 58.100 0.085 0.000 1.182 235 Y CB -0.098 38.356 38.460 -0.010 0.000 0.979 235 Y HN 0.393 nan 8.280 nan 0.000 0.521 236 V N 0.506 120.364 119.914 -0.093 0.000 2.332 236 V HA -0.336 3.785 4.120 0.000 0.000 0.248 236 V C 2.382 178.392 176.094 -0.139 0.000 1.055 236 V CA 2.379 64.583 62.300 -0.161 0.000 1.038 236 V CB -0.719 31.088 31.823 -0.027 0.000 0.651 236 V HN 0.499 nan 8.190 nan 0.000 0.450 237 E N 0.049 120.224 120.200 -0.042 0.000 2.107 237 E HA -0.134 4.216 4.350 0.000 0.000 0.191 237 E C 2.242 178.845 176.600 0.005 0.000 0.982 237 E CA 1.023 57.423 56.400 0.001 0.000 0.809 237 E CB -0.207 29.520 29.700 0.044 0.000 0.756 237 E HN 0.553 nan 8.360 nan 0.000 0.459 238 A N 1.126 123.955 122.820 0.016 0.000 1.933 238 A HA -0.163 4.157 4.320 0.000 0.000 0.218 238 A C 2.122 179.745 177.584 0.065 0.000 1.175 238 A CA 1.198 53.322 52.037 0.145 0.000 0.628 238 A CB -0.626 18.470 19.000 0.160 0.000 0.814 238 A HN 0.392 nan 8.150 nan 0.000 0.444 239 L N -0.231 120.842 121.223 -0.251 0.000 2.083 239 L HA -0.092 4.248 4.340 0.000 0.000 0.209 239 L C 2.580 179.459 176.870 0.016 0.000 1.083 239 L CA 2.473 57.180 54.840 -0.221 0.000 0.752 239 L CB -0.669 41.084 42.059 -0.510 0.000 0.899 239 L HN 0.372 nan 8.230 nan 0.000 0.433 240 S N -1.807 113.902 115.700 0.014 0.000 2.345 240 S HA -0.170 4.301 4.470 0.000 0.000 0.219 240 S C 1.921 176.570 174.600 0.082 0.000 1.031 240 S CA 1.726 59.992 58.200 0.110 0.000 0.984 240 S CB -0.468 62.775 63.200 0.072 0.000 0.874 240 S HN 0.603 nan 8.310 nan 0.000 0.451 241 T N 0.445 115.005 114.554 0.010 0.000 2.746 241 T HA -0.050 4.300 4.350 0.000 0.000 0.267 241 T C 1.266 175.840 174.700 -0.210 0.000 1.039 241 T CA 1.668 63.689 62.100 -0.131 0.000 1.142 241 T CB -0.428 68.293 68.868 -0.246 0.000 0.866 241 T HN 0.559 nan 8.240 nan 0.000 0.444 242 Y N -0.621 119.685 120.300 0.011 0.000 2.510 242 Y HA 0.363 4.913 4.550 0.000 0.000 0.273 242 Y C 1.608 177.519 175.900 0.018 0.000 1.119 242 Y CA -0.028 58.073 58.100 0.002 0.000 1.286 242 Y CB 0.266 38.718 38.460 -0.014 0.000 1.061 242 Y HN 0.105 nan 8.280 nan 0.000 0.542 243 L N -2.629 118.700 121.223 0.177 0.000 2.932 243 L HA 0.126 4.466 4.340 0.000 0.000 0.168 243 L C 1.694 178.653 176.870 0.148 0.000 1.125 243 L CA 0.535 55.473 54.840 0.164 0.000 0.868 243 L CB -0.903 41.287 42.059 0.218 0.000 1.496 243 L HN 0.204 nan 8.230 nan 0.000 0.519 244 W N 1.186 122.495 121.300 0.014 0.000 2.363 244 W HA -0.116 4.544 4.660 0.001 0.000 0.296 244 W C 1.849 178.371 176.519 0.005 0.000 1.212 244 W CA 1.872 59.224 57.345 0.012 0.000 1.260 244 W CB 0.036 29.496 29.460 0.001 0.000 1.131 244 W HN 0.409 nan 8.180 nan 0.000 0.530 245 A N 0.159 123.044 122.820 0.109 0.000 2.209 245 A HA -0.111 4.209 4.320 0.000 0.000 0.212 245 A C 1.729 179.284 177.584 -0.049 0.000 1.158 245 A CA 0.988 53.040 52.037 0.025 0.000 0.742 245 A CB -0.412 18.613 19.000 0.041 0.000 0.790 245 A HN 0.305 nan 8.150 nan 0.000 0.472 246 K N -0.562 119.797 120.400 -0.068 0.000 2.374 246 K HA 0.312 4.633 4.320 0.000 0.000 0.196 246 K C 0.885 177.414 176.600 -0.118 0.000 1.023 246 K CA -0.015 56.228 56.287 -0.074 0.000 1.103 246 K CB 0.160 32.635 32.500 -0.042 0.000 0.848 246 K HN 0.414 nan 8.250 nan 0.000 0.528 247 L N 0.697 121.791 121.223 -0.216 0.000 2.492 247 L HA 0.003 4.343 4.340 0.000 0.000 0.223 247 L C 0.099 176.834 176.870 -0.224 0.000 1.132 247 L CA 0.154 54.831 54.840 -0.272 0.000 0.850 247 L CB -0.337 41.408 42.059 -0.524 0.000 0.966 247 L HN 0.246 nan 8.230 nan 0.000 0.454 248 D N 0.964 121.253 120.400 -0.185 0.000 2.697 248 D HA -0.173 4.467 4.640 0.000 0.000 0.238 248 D C 0.307 176.514 176.300 -0.156 0.000 1.152 248 D CA 0.644 54.566 54.000 -0.132 0.000 0.666 248 D CB -0.421 40.327 40.800 -0.087 0.000 1.037 248 D HN 0.348 nan 8.370 nan 0.000 0.423 249 A N 0.483 123.158 122.820 -0.241 0.000 2.386 249 A HA 0.301 4.621 4.320 0.000 0.000 0.248 249 A C 1.367 178.924 177.584 -0.046 0.000 1.082 249 A CA 0.218 52.125 52.037 -0.217 0.000 0.789 249 A CB 0.507 19.251 19.000 -0.427 0.000 1.025 249 A HN 0.269 nan 8.150 nan 0.000 0.490 250 D N 0.359 120.765 120.400 0.009 0.000 2.123 250 D HA -0.017 4.623 4.640 0.000 0.000 0.200 250 D C 0.550 176.895 176.300 0.075 0.000 0.976 250 D CA 1.325 55.346 54.000 0.035 0.000 0.831 250 D CB 0.147 40.968 40.800 0.035 0.000 0.974 250 D HN 0.547 nan 8.370 nan 0.000 0.469 251 R N 0.650 121.241 120.500 0.152 0.000 2.837 251 R HA 0.257 4.598 4.340 0.000 0.000 0.271 251 R C -0.834 175.665 176.300 0.332 0.000 0.993 251 R CA -0.862 55.342 56.100 0.173 0.000 0.931 251 R CB 1.476 31.849 30.300 0.122 0.000 1.206 251 R HN -0.151 nan 8.270 nan 0.000 0.474 252 D N 1.031 121.564 120.400 0.221 0.000 2.419 252 D HA 0.121 4.762 4.640 0.000 0.000 0.236 252 D C 0.095 176.395 176.300 0.001 0.000 1.165 252 D CA 0.573 54.678 54.000 0.175 0.000 0.882 252 D CB 0.669 41.493 40.800 0.041 0.000 1.201 252 D HN 0.541 nan 8.370 nan 0.000 0.443 253 A N 1.137 123.653 122.820 -0.507 0.000 2.246 253 A HA 0.657 4.977 4.320 0.000 0.000 0.291 253 A C 0.380 177.744 177.584 -0.368 0.000 1.103 253 A CA -0.367 51.272 52.037 -0.664 0.000 0.844 253 A CB 0.600 18.726 19.000 -1.458 0.000 1.136 253 A HN 0.595 nan 8.150 nan 0.000 0.500 254 T N -1.835 112.557 114.554 -0.270 0.000 2.916 254 T HA 0.700 5.050 4.350 0.000 0.000 0.292 254 T C -0.617 174.001 174.700 -0.138 0.000 1.055 254 T CA -0.483 61.518 62.100 -0.166 0.000 1.009 254 T CB 1.232 70.037 68.868 -0.106 0.000 1.118 254 T HN 0.956 nan 8.240 nan 0.000 0.497 255 I N 1.840 122.361 120.570 -0.081 0.000 2.656 255 I HA 0.465 4.635 4.170 0.000 0.000 0.292 255 I C 0.084 176.209 176.117 0.013 0.000 1.144 255 I CA -0.706 60.581 61.300 -0.023 0.000 1.038 255 I CB 2.359 40.342 38.000 -0.028 0.000 1.244 255 I HN 1.116 nan 8.210 nan 0.000 0.420 256 T N 4.552 119.149 114.554 0.071 0.000 2.900 256 T HA 0.485 4.835 4.350 0.000 0.000 0.307 256 T C -0.105 174.622 174.700 0.046 0.000 1.065 256 T CA -0.402 61.738 62.100 0.066 0.000 1.105 256 T CB 1.122 70.090 68.868 0.167 0.000 0.979 256 T HN 0.572 nan 8.240 nan 0.000 0.544 257 V N -0.210 119.717 119.914 0.022 0.000 2.914 257 V HA 0.723 4.843 4.120 0.000 0.000 0.314 257 V C -0.361 175.743 176.094 0.017 0.000 1.084 257 V CA -1.271 61.041 62.300 0.019 0.000 0.963 257 V CB 1.755 33.605 31.823 0.045 0.000 1.025 257 V HN 1.086 nan 8.190 nan 0.000 0.432 258 D N 1.165 121.583 120.400 0.031 0.000 2.478 258 D HA 0.228 4.869 4.640 0.000 0.000 0.274 258 D C 1.304 177.622 176.300 0.031 0.000 1.234 258 D CA 0.412 54.426 54.000 0.024 0.000 1.069 258 D CB 0.378 41.197 40.800 0.032 0.000 1.113 258 D HN 0.816 nan 8.370 nan 0.000 0.571 259 T N -4.479 110.088 114.554 0.022 0.000 3.098 259 T HA -0.093 4.258 4.350 0.000 0.000 0.266 259 T C 1.502 176.221 174.700 0.031 0.000 1.145 259 T CA 1.307 63.425 62.100 0.030 0.000 1.092 259 T CB -0.991 67.894 68.868 0.027 0.000 0.908 259 T HN 0.598 nan 8.240 nan 0.000 0.526 260 T N -2.598 111.972 114.554 0.028 0.000 3.086 260 T HA 0.492 4.842 4.350 0.000 0.000 0.250 260 T C 1.815 176.542 174.700 0.045 0.000 1.074 260 T CA 0.447 62.566 62.100 0.031 0.000 0.988 260 T CB -0.233 68.664 68.868 0.048 0.000 0.988 260 T HN 0.807 nan 8.240 nan 0.000 0.530 261 G N 1.099 109.937 108.800 0.065 0.000 2.157 261 G HA2 -0.213 3.748 3.960 0.000 0.000 0.239 261 G HA3 -0.213 3.748 3.960 0.000 0.000 0.239 261 G C -0.223 174.754 174.900 0.130 0.000 0.982 261 G CA -0.130 45.019 45.100 0.081 0.000 0.650 261 G HN 0.629 nan 8.290 nan 0.000 0.527 262 F N 2.842 122.752 119.950 -0.067 0.000 2.472 262 F HA 0.572 5.100 4.527 0.001 0.000 0.364 262 F C 1.005 176.786 175.800 -0.032 0.000 1.090 262 F CA -0.404 57.531 58.000 -0.109 0.000 1.188 262 F CB 0.618 39.343 39.000 -0.458 0.000 1.105 262 F HN 0.275 nan 8.300 nan 0.000 0.536 263 G N 5.482 114.017 108.800 -0.441 0.000 2.441 263 G HA2 0.047 4.007 3.960 0.000 0.000 0.243 263 G HA3 0.047 4.007 3.960 0.000 0.000 0.243 263 G C -0.823 173.756 174.900 -0.536 0.000 1.281 263 G CA -0.557 44.365 45.100 -0.296 0.000 0.854 263 G HN 0.679 nan 8.290 nan 0.000 0.560 264 F N 3.533 123.238 119.950 -0.409 0.000 2.679 264 F HA 0.375 4.902 4.527 0.000 0.000 0.351 264 F C 1.582 177.099 175.800 -0.472 0.000 1.279 264 F CA -0.838 56.870 58.000 -0.487 0.000 1.227 264 F CB 0.201 38.925 39.000 -0.460 0.000 1.623 264 F HN 0.511 nan 8.300 nan 0.000 0.666 265 A N 3.310 125.793 122.820 -0.561 0.000 1.972 265 A HA -0.223 4.097 4.320 0.000 0.000 0.219 265 A C 2.313 179.696 177.584 -0.336 0.000 1.169 265 A CA 1.852 53.623 52.037 -0.443 0.000 0.635 265 A CB -1.072 17.451 19.000 -0.795 0.000 0.810 265 A HN 0.824 nan 8.150 nan 0.000 0.446 266 H N -2.549 116.219 119.070 -0.504 0.000 2.548 266 H HA 0.245 4.802 4.556 0.000 0.000 0.268 266 H C 1.159 176.296 175.328 -0.319 0.000 0.975 266 H CA 1.234 57.039 56.048 -0.404 0.000 1.195 266 H CB 0.089 29.567 29.762 -0.473 0.000 1.397 266 H HN 0.404 nan 8.280 nan 0.000 0.572 267 G N -0.306 108.101 108.800 -0.656 0.000 3.912 267 G HA2 0.077 4.037 3.960 0.000 0.000 0.203 267 G HA3 0.077 4.037 3.960 0.000 0.000 0.203 267 G C 1.142 176.137 174.900 0.158 0.000 1.112 267 G CA 0.142 45.108 45.100 -0.223 0.000 0.871 267 G HN 0.468 nan 8.290 nan 0.000 0.549 268 G N 0.608 109.519 108.800 0.185 0.000 3.393 268 G HA2 0.413 4.373 3.960 0.000 0.000 0.255 268 G HA3 0.413 4.373 3.960 0.000 0.000 0.255 268 G C 0.186 175.204 174.900 0.196 0.000 1.097 268 G CA 0.050 45.410 45.100 0.433 0.000 0.780 268 G HN 0.260 nan 8.290 nan 0.000 0.540 269 V N 1.276 121.249 119.914 0.099 0.000 2.649 269 V HA 0.478 4.598 4.120 0.000 0.000 0.292 269 V C 0.143 176.243 176.094 0.010 0.000 1.055 269 V CA -0.102 62.201 62.300 0.005 0.000 1.023 269 V CB 1.433 33.233 31.823 -0.039 0.000 0.992 269 V HN 0.167 nan 8.190 nan 0.000 0.480 270 S N 2.610 118.281 115.700 -0.047 0.000 2.513 270 S HA 0.825 5.295 4.470 0.000 0.000 0.299 270 S C -0.442 174.123 174.600 -0.057 0.000 1.087 270 S CA -0.564 57.629 58.200 -0.011 0.000 1.012 270 S CB 1.648 64.838 63.200 -0.017 0.000 1.044 270 S HN 1.163 nan 8.310 nan 0.000 0.485 271 C N 0.007 119.338 119.300 0.050 0.000 3.284 271 C HA 0.846 5.306 4.460 0.000 0.000 0.348 271 C C 0.184 175.303 174.990 0.216 0.000 1.448 271 C CA -0.874 58.200 59.018 0.093 0.000 1.223 271 C CB 0.577 28.372 27.740 0.090 0.000 1.588 271 C HN 0.885 nan 8.230 nan 0.000 0.451 272 T N -0.445 114.259 114.554 0.250 0.000 2.868 272 T HA 0.543 4.893 4.350 0.000 0.000 0.292 272 T C 1.245 176.106 174.700 0.269 0.000 1.028 272 T CA 0.372 62.627 62.100 0.258 0.000 1.059 272 T CB 1.136 70.118 68.868 0.191 0.000 0.991 272 T HN 2.030 nan 8.240 nan 0.000 0.531 273 A N 1.629 124.623 122.820 0.289 0.000 1.902 273 A HA -0.053 4.267 4.320 0.000 0.000 0.217 273 A C 2.416 180.107 177.584 0.177 0.000 1.181 273 A CA 1.776 53.945 52.037 0.220 0.000 0.623 273 A CB -0.889 18.260 19.000 0.248 0.000 0.818 273 A HN 0.863 nan 8.150 nan 0.000 0.443 274 R N 0.346 120.958 120.500 0.187 0.000 2.081 274 R HA -0.118 4.222 4.340 0.000 0.000 0.235 274 R C 1.312 177.671 176.300 0.099 0.000 1.131 274 R CA 2.054 58.229 56.100 0.126 0.000 0.960 274 R CB -0.646 29.722 30.300 0.114 0.000 0.856 274 R HN 0.471 nan 8.270 nan 0.000 0.436 275 D N -0.172 120.311 120.400 0.138 0.000 2.144 275 D HA -0.124 4.516 4.640 0.000 0.000 0.200 275 D C 1.729 178.104 176.300 0.126 0.000 0.978 275 D CA 0.886 54.947 54.000 0.103 0.000 0.833 275 D CB -0.227 40.734 40.800 0.269 0.000 0.961 275 D HN 0.169 nan 8.370 nan 0.000 0.470 276 L N 1.014 122.384 121.223 0.245 0.000 2.083 276 L HA -0.070 4.271 4.340 0.000 0.000 0.209 276 L C 2.052 179.014 176.870 0.152 0.000 1.083 276 L CA 1.512 56.501 54.840 0.247 0.000 0.752 276 L CB -0.695 41.496 42.059 0.220 0.000 0.899 276 L HN -0.039 nan 8.230 nan 0.000 0.433 277 A N -0.554 122.330 122.820 0.107 0.000 2.019 277 A HA -0.205 4.115 4.320 0.000 0.000 0.219 277 A C 2.348 179.964 177.584 0.053 0.000 1.164 277 A CA 1.547 53.631 52.037 0.077 0.000 0.644 277 A CB -0.545 18.484 19.000 0.047 0.000 0.805 277 A HN 0.531 nan 8.150 nan 0.000 0.449 278 R N -0.699 119.808 120.500 0.011 0.000 2.148 278 R HA -0.055 4.285 4.340 0.000 0.000 0.227 278 R C 1.861 178.154 176.300 -0.012 0.000 1.103 278 R CA 1.255 57.331 56.100 -0.039 0.000 0.983 278 R CB -0.451 29.765 30.300 -0.140 0.000 0.874 278 R HN 0.412 nan 8.270 nan 0.000 0.451 279 V N 0.131 120.069 119.914 0.041 0.000 2.358 279 V HA -0.136 3.985 4.120 0.000 0.000 0.246 279 V C 2.380 178.577 176.094 0.171 0.000 1.047 279 V CA 2.107 64.483 62.300 0.126 0.000 1.035 279 V CB -0.820 31.135 31.823 0.220 0.000 0.658 279 V HN 0.510 nan 8.190 nan 0.000 0.452 280 G N -0.041 108.862 108.800 0.171 0.000 2.408 280 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 280 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 280 G C 1.669 176.614 174.900 0.075 0.000 1.150 280 G CA 0.900 46.095 45.100 0.157 0.000 0.776 280 G HN 0.411 nan 8.290 nan 0.000 0.542 281 R N 0.072 120.604 120.500 0.053 0.000 2.081 281 R HA 0.022 4.362 4.340 0.000 0.000 0.235 281 R C 2.412 178.722 176.300 0.018 0.000 1.131 281 R CA 1.478 57.593 56.100 0.024 0.000 0.960 281 R CB -0.562 29.744 30.300 0.010 0.000 0.856 281 R HN 0.329 nan 8.270 nan 0.000 0.436 282 M N -0.584 119.033 119.600 0.028 0.000 2.117 282 M HA -0.165 4.315 4.480 0.000 0.000 0.262 282 M C 1.445 177.763 176.300 0.031 0.000 1.065 282 M CA 1.752 57.069 55.300 0.029 0.000 1.114 282 M CB -0.240 32.386 32.600 0.042 0.000 1.361 282 M HN 0.219 nan 8.290 nan 0.000 0.408 283 M N 0.310 119.931 119.600 0.036 0.000 2.117 283 M HA -0.131 4.349 4.480 0.000 0.000 0.262 283 M C 2.138 178.407 176.300 -0.052 0.000 1.065 283 M CA 1.354 56.641 55.300 -0.021 0.000 1.114 283 M CB -1.278 31.259 32.600 -0.104 0.000 1.361 283 M HN 0.333 nan 8.290 nan 0.000 0.408 284 L N -0.491 120.709 121.223 -0.039 0.000 2.478 284 L HA -0.115 4.225 4.340 0.000 0.000 0.223 284 L C 0.591 177.446 176.870 -0.024 0.000 1.140 284 L CA 0.387 55.202 54.840 -0.042 0.000 0.842 284 L CB -0.456 41.585 42.059 -0.029 0.000 0.953 284 L HN 0.181 nan 8.230 nan 0.000 0.452 285 D N 0.386 120.778 120.400 -0.012 0.000 2.395 285 D HA 0.159 4.799 4.640 0.000 0.000 0.226 285 D C 1.438 177.737 176.300 -0.002 0.000 1.146 285 D CA 0.534 54.530 54.000 -0.006 0.000 0.830 285 D CB 0.531 41.330 40.800 -0.002 0.000 0.958 285 D HN 0.267 nan 8.370 nan 0.000 0.501 286 G N 0.417 109.213 108.800 -0.007 0.000 2.153 286 G HA2 -0.235 3.726 3.960 0.000 0.000 0.252 286 G HA3 -0.235 3.726 3.960 0.000 0.000 0.252 286 G C 1.098 176.013 174.900 0.025 0.000 0.994 286 G CA 0.359 45.461 45.100 0.003 0.000 0.698 286 G HN 0.826 nan 8.290 nan 0.000 0.521 287 G N -3.093 105.726 108.800 0.031 0.000 2.179 287 G HA2 0.054 4.014 3.960 0.000 0.000 0.220 287 G HA3 0.054 4.014 3.960 0.000 0.000 0.220 287 G C 0.266 175.186 174.900 0.034 0.000 0.990 287 G CA 0.342 45.473 45.100 0.051 0.000 0.646 287 G HN 1.587 nan 8.290 nan 0.000 0.517 288 V N 1.012 120.938 119.914 0.020 0.000 2.481 288 V HA 0.845 4.965 4.120 0.000 0.000 0.286 288 V C 0.668 176.763 176.094 0.002 0.000 1.042 288 V CA 0.109 62.415 62.300 0.010 0.000 0.928 288 V CB 1.441 33.267 31.823 0.005 0.000 0.986 288 V HN 1.141 nan 8.190 nan 0.000 0.462 289 A N 5.415 128.231 122.820 -0.007 0.000 2.387 289 A HA 0.854 5.174 4.320 0.000 0.000 0.303 289 A C -2.075 175.491 177.584 -0.029 0.000 1.145 289 A CA -1.702 50.321 52.037 -0.023 0.000 0.801 289 A CB 1.262 20.241 19.000 -0.035 0.000 1.342 289 A HN 0.600 nan 8.150 nan 0.000 0.440 290 P HA -0.091 nan 4.420 nan 0.000 0.217 290 P C 1.255 178.533 177.300 -0.035 0.000 1.148 290 P CA 1.977 65.055 63.100 -0.037 0.000 0.828 290 P CB 0.197 31.869 31.700 -0.047 0.000 0.783 291 G N -2.076 106.699 108.800 -0.043 0.000 2.985 291 G HA2 0.435 4.395 3.960 0.000 0.000 0.209 291 G HA3 0.435 4.395 3.960 0.000 0.000 0.209 291 G C 0.540 175.422 174.900 -0.030 0.000 1.165 291 G CA 0.418 45.495 45.100 -0.039 0.000 0.776 291 G HN 0.604 nan 8.290 nan 0.000 0.541 292 G N -0.709 108.077 108.800 -0.024 0.000 2.353 292 G HA2 0.092 4.052 3.960 0.000 0.000 0.424 292 G HA3 0.092 4.052 3.960 0.000 0.000 0.424 292 G C -0.713 174.183 174.900 -0.008 0.000 1.320 292 G CA -0.772 44.319 45.100 -0.015 0.000 0.995 292 G HN 0.430 nan 8.290 nan 0.000 0.580 293 R N -0.283 120.217 120.500 0.000 0.000 2.442 293 R HA 0.471 4.811 4.340 0.000 0.000 0.291 293 R C 0.970 177.279 176.300 0.016 0.000 1.069 293 R CA 0.148 56.254 56.100 0.009 0.000 1.022 293 R CB 0.859 31.166 30.300 0.013 0.000 0.976 293 R HN 0.380 nan 8.270 nan 0.000 0.443 294 V N 4.935 124.863 119.914 0.022 0.000 2.436 294 V HA 0.024 4.144 4.120 0.000 0.000 0.240 294 V C 0.459 176.558 176.094 0.008 0.000 1.040 294 V CA 1.167 63.487 62.300 0.034 0.000 1.052 294 V CB 0.515 32.366 31.823 0.046 0.000 0.707 294 V HN 0.710 nan 8.190 nan 0.000 0.469 295 V N -2.445 117.470 119.914 0.001 0.000 3.160 295 V HA 0.766 4.887 4.120 0.000 0.000 0.310 295 V C -0.220 175.892 176.094 0.031 0.000 1.181 295 V CA -0.553 61.718 62.300 -0.048 0.000 1.047 295 V CB 1.599 33.351 31.823 -0.117 0.000 1.068 295 V HN 0.302 nan 8.190 nan 0.000 0.441 296 S N 0.086 115.820 115.700 0.057 0.000 2.593 296 S HA 0.273 4.743 4.470 0.000 0.000 0.269 296 S C 0.780 175.453 174.600 0.121 0.000 1.334 296 S CA 0.071 58.325 58.200 0.089 0.000 1.015 296 S CB 0.777 64.037 63.200 0.100 0.000 0.912 296 S HN 0.839 nan 8.310 nan 0.000 0.541 297 E N 1.006 121.252 120.200 0.076 0.000 2.118 297 E HA -0.236 4.114 4.350 0.000 0.000 0.195 297 E C 1.421 178.059 176.600 0.064 0.000 0.992 297 E CA 1.860 58.294 56.400 0.056 0.000 0.804 297 E CB -0.365 29.353 29.700 0.031 0.000 0.741 297 E HN 0.929 nan 8.360 nan 0.000 0.458 298 D N 0.206 120.656 120.400 0.083 0.000 2.117 298 D HA -0.175 4.465 4.640 0.000 0.000 0.197 298 D C 1.703 178.060 176.300 0.095 0.000 0.987 298 D CA 0.986 55.029 54.000 0.072 0.000 0.829 298 D CB -0.168 40.680 40.800 0.080 0.000 0.961 298 D HN 0.257 nan 8.370 nan 0.000 0.460 299 W N 0.823 122.109 121.300 -0.023 0.000 2.355 299 W HA -0.196 4.464 4.660 0.000 0.000 0.309 299 W C 1.725 178.208 176.519 -0.060 0.000 1.206 299 W CA 1.069 58.399 57.345 -0.025 0.000 1.284 299 W CB -0.480 28.979 29.460 -0.003 0.000 1.145 299 W HN -0.087 nan 8.180 nan 0.000 0.502 300 V N 1.379 121.376 119.914 0.138 0.000 2.343 300 V HA -0.297 3.823 4.120 0.000 0.000 0.247 300 V C 2.659 178.659 176.094 -0.156 0.000 1.051 300 V CA 2.332 64.610 62.300 -0.035 0.000 1.036 300 V CB -1.042 30.784 31.823 0.005 0.000 0.654 300 V HN 0.162 nan 8.190 nan 0.000 0.451 301 R N 0.016 120.457 120.500 -0.099 0.000 2.081 301 R HA -0.164 4.176 4.340 0.000 0.000 0.235 301 R C 2.543 178.743 176.300 -0.166 0.000 1.131 301 R CA 1.643 57.674 56.100 -0.114 0.000 0.960 301 R CB -0.143 30.118 30.300 -0.065 0.000 0.856 301 R HN 0.449 nan 8.270 nan 0.000 0.436 302 R N -0.388 119.986 120.500 -0.209 0.000 2.092 302 R HA -0.052 4.288 4.340 0.000 0.000 0.231 302 R C 2.281 178.381 176.300 -0.333 0.000 1.119 302 R CA 1.232 57.177 56.100 -0.259 0.000 0.970 302 R CB -0.174 29.942 30.300 -0.307 0.000 0.864 302 R HN 0.091 nan 8.270 nan 0.000 0.440 303 V N 1.601 121.248 119.914 -0.445 0.000 2.295 303 V HA -0.235 3.886 4.120 0.000 0.000 0.246 303 V C 2.251 178.121 176.094 -0.373 0.000 1.049 303 V CA 1.704 63.720 62.300 -0.473 0.000 1.024 303 V CB -0.382 31.044 31.823 -0.662 0.000 0.648 303 V HN 0.294 nan 8.190 nan 0.000 0.447 304 L N -0.004 121.021 121.223 -0.330 0.000 2.201 304 L HA -0.103 4.237 4.340 0.000 0.000 0.212 304 L C 2.581 179.344 176.870 -0.178 0.000 1.105 304 L CA 1.239 55.923 54.840 -0.260 0.000 0.775 304 L CB -0.686 41.242 42.059 -0.219 0.000 0.913 304 L HN 0.368 nan 8.230 nan 0.000 0.440 305 A N -0.227 122.498 122.820 -0.158 0.000 2.014 305 A HA 0.308 4.628 4.320 0.000 0.000 0.218 305 A C 1.304 178.853 177.584 -0.058 0.000 1.163 305 A CA 0.963 52.942 52.037 -0.097 0.000 0.652 305 A CB -0.442 18.502 19.000 -0.094 0.000 0.808 305 A HN 0.477 nan 8.150 nan 0.000 0.449 306 G N -2.912 105.832 108.800 -0.093 0.000 2.707 306 G HA2 0.387 4.347 3.960 0.000 0.000 0.686 306 G HA3 0.387 4.347 3.960 0.000 0.000 0.686 306 G C 0.222 175.111 174.900 -0.019 0.000 1.315 306 G CA -0.353 44.722 45.100 -0.042 0.000 0.832 306 G HN 1.283 nan 8.290 nan 0.000 0.573 307 G N -1.070 107.742 108.800 0.019 0.000 2.568 307 G HA2 0.700 4.660 3.960 0.000 0.000 0.293 307 G HA3 0.700 4.660 3.960 0.000 0.000 0.293 307 G C 0.634 175.612 174.900 0.130 0.000 1.347 307 G CA 0.875 46.001 45.100 0.043 0.000 1.039 307 G HN 1.882 nan 8.290 nan 0.000 0.523 308 S N -1.276 114.483 115.700 0.097 0.000 2.515 308 S HA 0.036 4.506 4.470 0.000 0.000 0.285 308 S C 1.239 175.965 174.600 0.209 0.000 1.265 308 S CA -0.215 58.049 58.200 0.106 0.000 1.079 308 S CB -0.221 63.017 63.200 0.063 0.000 0.877 308 S HN 0.575 nan 8.310 nan 0.000 0.493 309 H N 3.093 122.182 119.070 0.032 0.000 2.389 309 H HA -0.064 4.492 4.556 0.000 0.000 0.299 309 H C 1.517 176.879 175.328 0.058 0.000 1.081 309 H CA 1.372 57.449 56.048 0.050 0.000 1.345 309 H CB 0.277 30.068 29.762 0.049 0.000 1.393 309 H HN 0.619 nan 8.280 nan 0.000 0.520 310 E N 0.895 121.200 120.200 0.176 0.000 2.204 310 E HA -0.064 4.286 4.350 0.000 0.000 0.194 310 E C 2.220 178.887 176.600 0.111 0.000 0.989 310 E CA 0.722 57.194 56.400 0.120 0.000 0.824 310 E CB -0.021 29.726 29.700 0.078 0.000 0.756 310 E HN 0.428 nan 8.360 nan 0.000 0.477 311 A N 0.377 123.267 122.820 0.115 0.000 2.015 311 A HA -0.036 4.284 4.320 0.000 0.000 0.219 311 A C 1.363 179.042 177.584 0.159 0.000 1.163 311 A CA 0.516 52.628 52.037 0.126 0.000 0.646 311 A CB -0.316 18.759 19.000 0.125 0.000 0.806 311 A HN 0.244 nan 8.150 nan 0.000 0.448 312 M N 2.354 122.025 119.600 0.118 0.000 2.383 312 M HA 0.187 4.667 4.480 0.000 0.000 0.337 312 M C 0.721 177.113 176.300 0.153 0.000 1.422 312 M CA 0.599 55.946 55.300 0.078 0.000 1.333 312 M CB -0.068 32.542 32.600 0.017 0.000 1.488 312 M HN 0.234 nan 8.290 nan 0.000 0.454 313 T N -0.654 114.022 114.554 0.204 0.000 3.129 313 T HA 0.192 4.542 4.350 0.000 0.000 0.267 313 T C 0.326 175.151 174.700 0.209 0.000 1.018 313 T CA -0.528 61.680 62.100 0.181 0.000 0.903 313 T CB -0.305 68.651 68.868 0.147 0.000 1.067 313 T HN 0.616 nan 8.240 nan 0.000 0.549 314 D N 1.992 122.561 120.400 0.282 0.000 2.346 314 D HA 0.101 4.741 4.640 0.000 0.000 0.260 314 D C 0.832 177.284 176.300 0.253 0.000 1.252 314 D CA 0.024 54.206 54.000 0.303 0.000 0.895 314 D CB 0.971 42.030 40.800 0.431 0.000 1.097 314 D HN 0.321 nan 8.370 nan 0.000 0.489 315 K N 2.372 122.878 120.400 0.177 0.000 2.147 315 K HA -0.090 4.230 4.320 0.000 0.000 0.205 315 K C 1.932 178.600 176.600 0.113 0.000 1.049 315 K CA 0.982 57.346 56.287 0.128 0.000 0.936 315 K CB 0.066 32.619 32.500 0.088 0.000 0.722 315 K HN 0.474 nan 8.250 nan 0.000 0.446 316 G N 0.989 109.861 108.800 0.119 0.000 2.404 316 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 316 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 316 G C 1.313 176.256 174.900 0.073 0.000 1.174 316 G CA 0.348 45.474 45.100 0.043 0.000 0.780 316 G HN 0.204 nan 8.290 nan 0.000 0.537 317 F N 2.578 122.576 119.950 0.080 0.000 2.146 317 F HA -0.075 4.453 4.527 0.001 0.000 0.298 317 F C 3.038 178.990 175.800 0.254 0.000 1.096 317 F CA 2.178 60.318 58.000 0.234 0.000 1.275 317 F CB -0.507 38.700 39.000 0.345 0.000 1.008 317 F HN 0.221 nan 8.300 nan 0.000 0.480 318 T N -2.287 112.402 114.554 0.224 0.000 3.023 318 T HA -0.090 4.260 4.350 0.000 0.000 0.266 318 T C 1.764 176.468 174.700 0.007 0.000 1.093 318 T CA 1.006 63.168 62.100 0.102 0.000 1.129 318 T CB -0.549 68.410 68.868 0.151 0.000 0.899 318 T HN 0.153 nan 8.240 nan 0.000 0.491 319 N N 1.522 120.222 118.700 -0.000 0.000 2.166 319 N HA -0.052 4.688 4.740 0.000 0.000 0.186 319 N C 1.926 177.359 175.510 -0.128 0.000 1.019 319 N CA 1.758 54.783 53.050 -0.041 0.000 0.856 319 N CB -0.700 37.771 38.487 -0.026 0.000 0.993 319 N HN 0.502 nan 8.380 nan 0.000 0.426 320 T N -0.522 113.890 114.554 -0.236 0.000 2.937 320 T HA 0.103 4.453 4.350 0.000 0.000 0.260 320 T C 0.028 174.278 174.700 -0.750 0.000 1.051 320 T CA 0.692 62.462 62.100 -0.551 0.000 1.141 320 T CB 0.021 68.433 68.868 -0.761 0.000 0.879 320 T HN 0.049 nan 8.240 nan 0.000 0.459 321 F N 1.718 121.525 119.950 -0.238 0.000 2.564 321 F HA 0.365 4.892 4.527 0.000 0.000 0.361 321 F C -1.899 173.793 175.800 -0.180 0.000 1.161 321 F CA -3.101 54.734 58.000 -0.275 0.000 1.198 321 F CB 1.373 40.032 39.000 -0.568 0.000 1.424 321 F HN -0.092 nan 8.300 nan 0.000 0.517 322 P HA -0.186 nan 4.420 nan 0.000 0.217 322 P C 0.363 177.682 177.300 0.031 0.000 1.148 322 P CA 1.627 64.748 63.100 0.034 0.000 0.828 322 P CB 0.467 32.184 31.700 0.028 0.000 0.783 323 D N -0.552 119.849 120.400 0.002 0.000 2.427 323 D HA 0.181 4.821 4.640 0.000 0.000 0.224 323 D C 1.224 177.329 176.300 -0.326 0.000 1.157 323 D CA 0.029 53.956 54.000 -0.122 0.000 0.828 323 D CB 0.114 40.896 40.800 -0.030 0.000 0.974 323 D HN 0.109 nan 8.370 nan 0.000 0.498 324 G N 0.536 109.283 108.800 -0.089 0.000 2.599 324 G HA2 0.445 4.405 3.960 0.000 0.000 0.264 324 G HA3 0.445 4.405 3.960 0.000 0.000 0.264 324 G C 0.230 175.163 174.900 0.054 0.000 1.200 324 G CA -0.021 45.115 45.100 0.060 0.000 0.896 324 G HN 0.205 nan 8.290 nan 0.000 0.536 325 S N -1.486 114.315 115.700 0.168 0.000 2.724 325 S HA 0.598 5.068 4.470 0.000 0.000 0.278 325 S C -1.660 172.916 174.600 -0.040 0.000 1.190 325 S CA -0.891 57.324 58.200 0.024 0.000 0.860 325 S CB 1.404 64.622 63.200 0.030 0.000 1.206 325 S HN 1.176 nan 8.310 nan 0.000 0.507 326 Y N 0.126 120.252 120.300 -0.291 0.000 2.441 326 Y HA 0.653 5.204 4.550 0.001 0.000 0.334 326 Y C -0.936 174.858 175.900 -0.177 0.000 1.061 326 Y CA 0.006 57.880 58.100 -0.377 0.000 1.032 326 Y CB 2.195 40.185 38.460 -0.784 0.000 1.266 326 Y HN 1.125 nan 8.280 nan 0.000 0.441 327 T N 5.600 119.947 114.554 -0.345 0.000 2.982 327 T HA 0.394 4.744 4.350 0.000 0.000 0.321 327 T C -0.900 173.649 174.700 -0.252 0.000 1.229 327 T CA -0.560 61.434 62.100 -0.177 0.000 1.044 327 T CB 0.909 69.688 68.868 -0.149 0.000 1.184 327 T HN 0.846 nan 8.240 nan 0.000 0.477 328 R N 3.265 123.703 120.500 -0.104 0.000 3.516 328 R HA -0.162 4.178 4.340 0.000 0.000 0.271 328 R C 0.029 176.382 176.300 0.087 0.000 1.098 328 R CA 0.847 56.940 56.100 -0.011 0.000 0.732 328 R CB -1.479 28.656 30.300 -0.275 0.000 1.152 328 R HN 0.802 nan 8.270 nan 0.000 0.455 329 Q N -4.430 115.304 119.800 -0.109 0.000 2.465 329 Q HA -0.231 4.109 4.340 0.000 0.000 0.248 329 Q C -0.851 174.867 176.000 -0.469 0.000 0.819 329 Q CA 2.024 57.725 55.803 -0.169 0.000 1.219 329 Q CB -1.610 27.117 28.738 -0.018 0.000 1.472 329 Q HN 0.600 nan 8.270 nan 0.000 0.630 330 W N -0.283 120.593 121.300 -0.707 0.000 2.736 330 W HA 0.574 5.235 4.660 0.001 0.000 0.335 330 W C -0.169 175.893 176.519 -0.763 0.000 1.059 330 W CA -0.613 56.449 57.345 -0.473 0.000 1.226 330 W CB 0.680 29.985 29.460 -0.258 0.000 1.416 330 W HN 0.039 nan 8.180 nan 0.000 0.505 331 W N 2.031 123.272 121.300 -0.098 0.000 2.316 331 W HA 0.493 5.153 4.660 0.000 0.000 0.311 331 W C -0.631 175.874 176.519 -0.025 0.000 1.217 331 W CA -0.311 56.981 57.345 -0.088 0.000 1.199 331 W CB 0.807 30.254 29.460 -0.022 0.000 1.202 331 W HN -0.009 nan 8.180 nan 0.000 0.528 332 C N 2.654 122.065 119.300 0.185 0.000 2.301 332 C HA 0.248 4.708 4.460 0.000 0.000 0.323 332 C C 1.748 176.786 174.990 0.081 0.000 1.265 332 C CA -0.529 58.519 59.018 0.050 0.000 1.503 332 C CB 0.461 28.179 27.740 -0.036 0.000 2.195 332 C HN 0.867 nan 8.230 nan 0.000 0.477 333 T N -0.697 113.736 114.554 -0.201 0.000 2.951 333 T HA 0.095 4.445 4.350 0.000 0.000 0.268 333 T C 1.680 176.249 174.700 -0.219 0.000 1.073 333 T CA 1.336 63.109 62.100 -0.545 0.000 1.134 333 T CB -0.342 67.965 68.868 -0.936 0.000 0.884 333 T HN 1.754 nan 8.240 nan 0.000 0.479 334 G N 2.762 111.474 108.800 -0.146 0.000 2.187 334 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 334 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 334 G C 0.027 174.911 174.900 -0.027 0.000 1.000 334 G CA 0.398 45.446 45.100 -0.087 0.000 0.718 334 G HN 1.069 nan 8.290 nan 0.000 0.519 335 N N 0.002 118.687 118.700 -0.024 0.000 2.366 335 N HA 0.293 5.033 4.740 0.000 0.000 0.277 335 N C 1.417 176.946 175.510 0.031 0.000 1.275 335 N CA 0.014 53.096 53.050 0.054 0.000 0.964 335 N CB 0.100 38.670 38.487 0.138 0.000 1.167 335 N HN 0.537 nan 8.380 nan 0.000 0.568 336 E N -0.887 119.344 120.200 0.052 0.000 2.338 336 E HA -0.144 4.206 4.350 0.000 0.000 0.197 336 E C 0.879 177.495 176.600 0.026 0.000 1.007 336 E CA 0.807 57.229 56.400 0.038 0.000 0.849 336 E CB -0.186 29.541 29.700 0.044 0.000 0.774 336 E HN 0.541 nan 8.360 nan 0.000 0.506 337 R N -0.011 120.506 120.500 0.028 0.000 2.312 337 R HA 0.143 4.484 4.340 0.000 0.000 0.205 337 R C 1.074 177.350 176.300 -0.040 0.000 0.904 337 R CA 0.410 56.518 56.100 0.014 0.000 1.052 337 R CB 0.520 30.853 30.300 0.056 0.000 1.014 337 R HN 0.309 nan 8.270 nan 0.000 0.503 338 G N 2.056 110.817 108.800 -0.063 0.000 2.198 338 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 338 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 338 G C -0.529 174.247 174.900 -0.206 0.000 1.025 338 G CA 0.118 45.150 45.100 -0.113 0.000 0.769 338 G HN 0.406 nan 8.290 nan 0.000 0.507 339 N N -0.901 117.633 118.700 -0.276 0.000 2.458 339 N HA 0.406 5.146 4.740 0.000 0.000 0.258 339 N C 0.100 175.273 175.510 -0.562 0.000 1.219 339 N CA 0.373 53.091 53.050 -0.553 0.000 0.902 339 N CB 1.166 39.150 38.487 -0.838 0.000 1.076 339 N HN 0.177 nan 8.380 nan 0.000 0.455 340 V N 0.590 120.166 119.914 -0.563 0.000 2.962 340 V HA 0.659 4.779 4.120 0.000 0.000 0.313 340 V C -0.425 175.552 176.094 -0.194 0.000 1.099 340 V CA -0.659 61.452 62.300 -0.315 0.000 0.971 340 V CB 2.072 33.730 31.823 -0.275 0.000 1.028 340 V HN 0.643 nan 8.190 nan 0.000 0.430 341 S N 1.051 116.858 115.700 0.178 0.000 2.533 341 S HA 0.715 5.186 4.470 0.000 0.000 0.271 341 S C -0.229 174.676 174.600 0.509 0.000 1.143 341 S CA -0.026 58.401 58.200 0.378 0.000 0.891 341 S CB 1.712 65.127 63.200 0.358 0.000 1.105 341 S HN 1.268 nan 8.310 nan 0.000 0.468 342 G N 2.665 111.655 108.800 0.316 0.000 2.432 342 G HA2 0.617 4.578 3.960 0.000 0.000 0.257 342 G HA3 0.617 4.578 3.960 0.000 0.000 0.257 342 G C -0.786 174.232 174.900 0.195 0.000 1.238 342 G CA -0.326 44.804 45.100 0.050 0.000 0.838 342 G HN 0.719 nan 8.290 nan 0.000 0.547 343 I N 0.906 121.607 120.570 0.218 0.000 2.619 343 I HA 0.566 4.736 4.170 0.000 0.000 0.292 343 I C 0.347 176.534 176.117 0.117 0.000 1.100 343 I CA -0.814 60.560 61.300 0.124 0.000 1.043 343 I CB 2.626 40.559 38.000 -0.111 0.000 1.239 343 I HN 0.656 nan 8.210 nan 0.000 0.420 344 G N 5.266 114.102 108.800 0.060 0.000 2.563 344 G HA2 0.713 4.673 3.960 0.000 0.000 0.302 344 G HA3 0.713 4.673 3.960 0.000 0.000 0.302 344 G C -0.489 174.390 174.900 -0.036 0.000 1.301 344 G CA -0.855 44.268 45.100 0.039 0.000 0.965 344 G HN 0.715 nan 8.290 nan 0.000 0.480 345 I N -1.171 119.369 120.570 -0.050 0.000 2.993 345 I HA 0.164 4.334 4.170 0.000 0.000 0.286 345 I C 0.842 176.828 176.117 -0.219 0.000 1.215 345 I CA -0.050 61.190 61.300 -0.099 0.000 1.393 345 I CB 0.152 37.985 38.000 -0.278 0.000 1.371 345 I HN 0.810 nan 8.210 nan 0.000 0.602 346 H N 2.281 121.099 119.070 -0.421 0.000 3.211 346 H HA -0.161 4.395 4.556 0.000 0.000 0.240 346 H C 1.026 175.328 175.328 -1.710 0.000 1.148 346 H CA 1.006 56.605 56.048 -0.748 0.000 1.160 346 H CB -1.782 27.781 29.762 -0.332 0.000 1.232 346 H HN 1.447 nan 8.280 nan 0.000 0.321 347 G N 0.580 108.226 108.800 -1.922 0.000 2.226 347 G HA2 -0.191 3.769 3.960 0.000 0.000 0.176 347 G HA3 -0.191 3.769 3.960 0.000 0.000 0.176 347 G C -0.285 174.280 174.900 -0.558 0.000 1.042 347 G CA 0.042 44.169 45.100 -1.622 0.000 0.732 347 G HN 0.319 nan 8.290 nan 0.000 0.494 348 Q N 0.150 119.750 119.800 -0.333 0.000 2.271 348 Q HA 0.643 4.983 4.340 0.000 0.000 0.258 348 Q C -0.183 175.810 176.000 -0.011 0.000 0.936 348 Q CA -0.411 55.313 55.803 -0.133 0.000 0.909 348 Q CB 1.438 30.143 28.738 -0.055 0.000 1.253 348 Q HN 0.464 nan 8.270 nan 0.000 0.440 349 N N 1.279 120.006 118.700 0.044 0.000 2.260 349 N HA 0.412 5.152 4.740 0.000 0.000 0.293 349 N C -1.571 174.044 175.510 0.175 0.000 1.058 349 N CA -0.648 52.496 53.050 0.156 0.000 0.824 349 N CB 1.743 40.363 38.487 0.221 0.000 1.551 349 N HN 0.330 nan 8.380 nan 0.000 0.475 350 L N 2.819 124.177 121.223 0.225 0.000 2.313 350 L HA 0.497 4.837 4.340 0.000 0.000 0.273 350 L C -1.441 175.677 176.870 0.414 0.000 1.028 350 L CA -0.591 54.411 54.840 0.271 0.000 0.871 350 L CB 0.092 42.286 42.059 0.225 0.000 1.242 350 L HN 0.607 nan 8.230 nan 0.000 0.434 351 W N 7.819 129.218 121.300 0.164 0.000 2.429 351 W HA 0.470 5.130 4.660 0.000 0.000 0.314 351 W C -1.821 174.770 176.519 0.119 0.000 1.062 351 W CA -0.939 56.500 57.345 0.156 0.000 1.211 351 W CB 1.431 30.961 29.460 0.116 0.000 1.305 351 W HN 0.345 nan 8.180 nan 0.000 0.476 352 L N 5.745 126.896 121.223 -0.121 0.000 2.295 352 L HA 0.216 4.556 4.340 0.000 0.000 0.285 352 L C -0.401 176.319 176.870 -0.250 0.000 1.035 352 L CA -0.318 54.450 54.840 -0.122 0.000 0.806 352 L CB 1.415 43.367 42.059 -0.177 0.000 1.214 352 L HN 0.347 nan 8.230 nan 0.000 0.426 353 D N 4.315 124.698 120.400 -0.028 0.000 2.456 353 D HA 0.256 4.896 4.640 0.000 0.000 0.287 353 D C -1.507 174.789 176.300 -0.006 0.000 1.186 353 D CA -1.710 52.297 54.000 0.013 0.000 0.916 353 D CB 1.243 42.156 40.800 0.187 0.000 1.029 353 D HN 0.169 nan 8.370 nan 0.000 0.498 354 P HA -0.191 nan 4.420 nan 0.000 0.217 354 P C 1.771 179.059 177.300 -0.020 0.000 1.148 354 P CA 0.731 63.801 63.100 -0.049 0.000 0.828 354 P CB 0.465 32.116 31.700 -0.082 0.000 0.783 355 L N -0.287 120.931 121.223 -0.008 0.000 2.081 355 L HA -0.138 4.202 4.340 0.000 0.000 0.212 355 L C 2.257 179.137 176.870 0.017 0.000 1.080 355 L CA 2.408 57.252 54.840 0.007 0.000 0.754 355 L CB -1.287 40.784 42.059 0.020 0.000 0.893 355 L HN 0.190 nan 8.230 nan 0.000 0.433 356 T N -5.794 108.778 114.554 0.029 0.000 3.092 356 T HA 0.089 4.439 4.350 0.000 0.000 0.258 356 T C 0.582 175.298 174.700 0.027 0.000 1.031 356 T CA 0.114 62.234 62.100 0.033 0.000 0.925 356 T CB 0.155 69.053 68.868 0.051 0.000 1.036 356 T HN 0.237 nan 8.240 nan 0.000 0.544 357 D N 0.562 120.973 120.400 0.017 0.000 2.772 357 D HA -0.153 4.487 4.640 0.000 0.000 0.233 357 D C -0.708 175.605 176.300 0.022 0.000 1.143 357 D CA 0.556 54.562 54.000 0.011 0.000 0.700 357 D CB -1.468 39.337 40.800 0.008 0.000 1.076 357 D HN 0.545 nan 8.370 nan 0.000 0.430 358 S N -1.143 114.580 115.700 0.039 0.000 2.568 358 S HA 0.787 5.257 4.470 0.000 0.000 0.302 358 S C -0.278 174.370 174.600 0.079 0.000 1.082 358 S CA -0.753 57.481 58.200 0.056 0.000 1.009 358 S CB 2.649 65.892 63.200 0.071 0.000 1.069 358 S HN 0.099 nan 8.310 nan 0.000 0.500 359 V N 2.850 122.809 119.914 0.075 0.000 2.540 359 V HA 0.533 4.654 4.120 0.000 0.000 0.302 359 V C -0.730 175.415 176.094 0.085 0.000 1.035 359 V CA -0.569 61.794 62.300 0.107 0.000 0.873 359 V CB 1.453 33.325 31.823 0.083 0.000 0.992 359 V HN 0.760 nan 8.190 nan 0.000 0.428 360 I N 4.525 125.189 120.570 0.157 0.000 2.389 360 I HA 0.473 4.643 4.170 0.000 0.000 0.288 360 I C -0.625 175.506 176.117 0.023 0.000 0.999 360 I CA -0.787 60.517 61.300 0.006 0.000 1.129 360 I CB 1.987 39.990 38.000 0.005 0.000 1.288 360 I HN 0.262 nan 8.210 nan 0.000 0.444 361 V N 6.747 126.589 119.914 -0.120 0.000 2.398 361 V HA 0.389 4.510 4.120 0.000 0.000 0.286 361 V C -0.090 175.941 176.094 -0.104 0.000 1.026 361 V CA -0.574 61.694 62.300 -0.052 0.000 0.868 361 V CB 1.716 33.524 31.823 -0.025 0.000 0.982 361 V HN 0.630 nan 8.190 nan 0.000 0.443 362 K N 5.475 125.877 120.400 0.003 0.000 2.507 362 K HA 0.685 5.005 4.320 0.000 0.000 0.252 362 K C -1.754 174.799 176.600 -0.078 0.000 0.943 362 K CA -0.589 55.728 56.287 0.051 0.000 0.808 362 K CB 1.430 34.023 32.500 0.155 0.000 1.142 362 K HN 0.605 nan 8.250 nan 0.000 0.426 363 L N 2.874 123.975 121.223 -0.204 0.000 2.356 363 L HA 0.536 4.876 4.340 0.000 0.000 0.277 363 L C -0.663 175.896 176.870 -0.518 0.000 0.996 363 L CA -0.598 53.940 54.840 -0.503 0.000 0.822 363 L CB 2.111 43.684 42.059 -0.811 0.000 1.256 363 L HN 0.661 nan 8.230 nan 0.000 0.413 364 S N 0.167 115.627 115.700 -0.400 0.000 2.720 364 S HA 0.627 5.097 4.470 0.000 0.000 0.287 364 S C -0.635 173.920 174.600 -0.074 0.000 1.168 364 S CA -0.773 57.313 58.200 -0.190 0.000 0.832 364 S CB 2.115 65.172 63.200 -0.238 0.000 1.166 364 S HN 0.576 nan 8.310 nan 0.000 0.493 365 S N 0.262 115.947 115.700 -0.024 0.000 2.359 365 S HA 0.316 4.787 4.470 0.000 0.000 0.148 365 S C -0.834 173.699 174.600 -0.112 0.000 1.610 365 S CA -0.816 57.349 58.200 -0.060 0.000 1.274 365 S CB -0.304 62.889 63.200 -0.012 0.000 1.380 365 S HN 0.590 nan 8.310 nan 0.000 0.380 366 W N 2.347 123.438 121.300 -0.349 0.000 2.274 366 W HA 0.229 4.889 4.660 0.000 0.000 0.345 366 W C -1.975 174.205 176.519 -0.565 0.000 1.265 366 W CA -1.897 54.921 57.345 -0.877 0.000 1.293 366 W CB -0.696 28.060 29.460 -1.174 0.000 1.175 366 W HN 0.293 nan 8.180 nan 0.000 0.577 367 P HA -0.124 nan 4.420 nan 0.000 0.219 367 P C -0.043 177.340 177.300 0.137 0.000 1.150 367 P CA 1.656 64.672 63.100 -0.140 0.000 0.814 367 P CB 0.342 31.971 31.700 -0.118 0.000 0.787 368 D N -1.608 118.899 120.400 0.178 0.000 2.198 368 D HA 0.168 4.808 4.640 0.000 0.000 0.247 368 D C -1.846 174.452 176.300 -0.003 0.000 1.010 368 D CA -1.843 52.292 54.000 0.225 0.000 0.880 368 D CB 1.473 42.501 40.800 0.379 0.000 1.209 368 D HN -0.112 nan 8.370 nan 0.000 0.451 369 P HA -0.094 nan 4.420 nan 0.000 0.215 369 P C -0.435 176.951 177.300 0.143 0.000 1.157 369 P CA 1.162 63.946 63.100 -0.525 0.000 0.863 369 P CB 0.265 31.922 31.700 -0.071 0.000 0.787 370 Y N -1.418 119.029 120.300 0.244 0.000 2.333 370 Y HA 0.363 4.913 4.550 0.000 0.000 0.319 370 Y C -0.824 175.254 175.900 0.297 0.000 1.200 370 Y CA -0.508 57.825 58.100 0.388 0.000 1.084 370 Y CB 1.134 39.788 38.460 0.323 0.000 1.268 370 Y HN -0.197 nan 8.280 nan 0.000 0.422 371 T N 0.495 115.107 114.554 0.096 0.000 2.883 371 T HA 0.255 4.605 4.350 0.000 0.000 0.296 371 T C 0.479 175.138 174.700 -0.068 0.000 1.117 371 T CA -0.759 61.375 62.100 0.058 0.000 1.006 371 T CB 1.987 70.857 68.868 0.005 0.000 1.191 371 T HN 0.593 nan 8.240 nan 0.000 0.508 372 E N 0.398 120.580 120.200 -0.029 0.000 2.118 372 E HA -0.262 4.088 4.350 0.000 0.000 0.195 372 E C 1.518 178.059 176.600 -0.098 0.000 0.992 372 E CA 1.920 58.296 56.400 -0.040 0.000 0.804 372 E CB -0.366 29.314 29.700 -0.034 0.000 0.741 372 E HN 0.903 nan 8.360 nan 0.000 0.458 373 H N -0.971 117.909 119.070 -0.317 0.000 2.267 373 H HA -0.161 4.395 4.556 0.000 0.000 0.297 373 H C 1.911 176.890 175.328 -0.583 0.000 1.080 373 H CA 2.774 58.520 56.048 -0.504 0.000 1.278 373 H CB -0.677 28.637 29.762 -0.747 0.000 1.365 373 H HN 0.183 nan 8.280 nan 0.000 0.489 374 W N -0.613 120.338 121.300 -0.582 0.000 2.388 374 W HA -0.099 4.561 4.660 0.000 0.000 0.294 374 W C 2.716 178.707 176.519 -0.879 0.000 1.212 374 W CA 0.939 57.608 57.345 -1.128 0.000 1.271 374 W CB -0.453 27.731 29.460 -2.127 0.000 1.126 374 W HN 0.410 nan 8.180 nan 0.000 0.535 375 H N 0.713 119.481 119.070 -0.505 0.000 2.319 375 H HA -0.205 4.351 4.556 0.000 0.000 0.297 375 H C 2.404 177.660 175.328 -0.121 0.000 1.097 375 H CA 2.561 58.481 56.048 -0.214 0.000 1.285 375 H CB -0.179 29.526 29.762 -0.095 0.000 1.368 375 H HN -0.047 nan 8.280 nan 0.000 0.495 376 R N 0.011 120.435 120.500 -0.126 0.000 2.066 376 R HA -0.089 4.251 4.340 0.000 0.000 0.232 376 R C 2.368 178.529 176.300 -0.232 0.000 1.131 376 R CA 1.600 57.589 56.100 -0.184 0.000 0.955 376 R CB -0.217 29.989 30.300 -0.156 0.000 0.851 376 R HN 0.414 nan 8.270 nan 0.000 0.432 377 L N 0.427 121.481 121.223 -0.282 0.000 2.017 377 L HA -0.196 4.144 4.340 0.000 0.000 0.208 377 L C 2.775 179.566 176.870 -0.131 0.000 1.073 377 L CA 1.531 56.236 54.840 -0.226 0.000 0.745 377 L CB -0.471 41.427 42.059 -0.268 0.000 0.894 377 L HN 0.300 nan 8.230 nan 0.000 0.432 378 Q N 0.321 120.079 119.800 -0.070 0.000 2.050 378 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 378 Q C 2.021 177.977 176.000 -0.075 0.000 0.980 378 Q CA 1.747 57.579 55.803 0.047 0.000 0.840 378 Q CB -0.016 28.909 28.738 0.313 0.000 0.898 378 Q HN 0.363 nan 8.270 nan 0.000 0.424 379 N N -0.578 118.045 118.700 -0.127 0.000 2.244 379 N HA -0.076 4.665 4.740 0.000 0.000 0.183 379 N C 1.584 176.997 175.510 -0.161 0.000 1.016 379 N CA 1.174 54.141 53.050 -0.138 0.000 0.866 379 N CB -0.439 37.979 38.487 -0.116 0.000 0.980 379 N HN 0.445 nan 8.380 nan 0.000 0.430 380 G N 1.366 110.073 108.800 -0.155 0.000 2.418 380 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 380 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 380 G C 1.676 176.492 174.900 -0.141 0.000 1.158 380 G CA 0.325 45.346 45.100 -0.132 0.000 0.771 380 G HN 0.250 nan 8.290 nan 0.000 0.545 381 I N 0.276 120.750 120.570 -0.161 0.000 2.202 381 I HA -0.105 4.066 4.170 0.000 0.000 0.242 381 I C 2.688 178.680 176.117 -0.208 0.000 1.091 381 I CA 0.671 61.869 61.300 -0.171 0.000 1.368 381 I CB -0.196 37.700 38.000 -0.173 0.000 1.058 381 I HN 0.122 nan 8.210 nan 0.000 0.410 382 L N 0.074 121.085 121.223 -0.352 0.000 2.083 382 L HA -0.205 4.136 4.340 0.000 0.000 0.209 382 L C 2.489 179.035 176.870 -0.540 0.000 1.083 382 L CA 1.241 55.672 54.840 -0.682 0.000 0.752 382 L CB -0.480 40.724 42.059 -1.424 0.000 0.899 382 L HN 0.260 nan 8.230 nan 0.000 0.433 383 L N -0.664 120.380 121.223 -0.300 0.000 2.056 383 L HA -0.186 4.154 4.340 0.000 0.000 0.207 383 L C 2.213 179.090 176.870 0.012 0.000 1.078 383 L CA 0.968 55.812 54.840 0.007 0.000 0.749 383 L CB -0.541 41.571 42.059 0.088 0.000 0.901 383 L HN 0.222 nan 8.230 nan 0.000 0.433 384 D N -0.317 120.058 120.400 -0.042 0.000 2.117 384 D HA -0.149 4.491 4.640 0.000 0.000 0.197 384 D C 2.322 178.619 176.300 -0.005 0.000 0.987 384 D CA 1.087 55.072 54.000 -0.024 0.000 0.829 384 D CB -0.174 40.594 40.800 -0.054 0.000 0.961 384 D HN 0.059 nan 8.370 nan 0.000 0.460 385 V N 0.591 120.495 119.914 -0.015 0.000 2.358 385 V HA -0.199 3.921 4.120 0.000 0.000 0.246 385 V C 2.456 178.590 176.094 0.065 0.000 1.047 385 V CA 1.529 63.852 62.300 0.039 0.000 1.035 385 V CB -0.488 31.394 31.823 0.099 0.000 0.658 385 V HN 0.135 nan 8.190 nan 0.000 0.452 386 S N -0.262 115.486 115.700 0.081 0.000 2.359 386 S HA -0.215 4.256 4.470 0.000 0.000 0.224 386 S C 2.101 176.770 174.600 0.116 0.000 1.035 386 S CA 1.594 59.889 58.200 0.160 0.000 1.018 386 S CB -0.330 63.054 63.200 0.306 0.000 0.876 386 S HN 0.534 nan 8.310 nan 0.000 0.448 387 R N 1.029 121.585 120.500 0.092 0.000 2.115 387 R HA 0.059 4.399 4.340 0.000 0.000 0.230 387 R C 2.436 178.766 176.300 0.051 0.000 1.111 387 R CA 1.029 57.171 56.100 0.069 0.000 0.976 387 R CB -0.418 29.916 30.300 0.056 0.000 0.870 387 R HN 0.398 nan 8.270 nan 0.000 0.445 388 A N 0.921 123.768 122.820 0.046 0.000 2.125 388 A HA -0.072 4.248 4.320 0.000 0.000 0.219 388 A C 1.924 179.534 177.584 0.043 0.000 1.156 388 A CA 0.970 53.030 52.037 0.037 0.000 0.671 388 A CB -0.279 18.741 19.000 0.033 0.000 0.794 388 A HN 0.192 nan 8.150 nan 0.000 0.459 389 L N -0.420 120.835 121.223 0.054 0.000 2.558 389 L HA 0.052 4.392 4.340 0.000 0.000 0.225 389 L C -0.151 176.746 176.870 0.045 0.000 1.128 389 L CA -0.336 54.535 54.840 0.052 0.000 0.868 389 L CB -0.309 41.789 42.059 0.064 0.000 1.006 389 L HN 0.151 nan 8.230 nan 0.000 0.454 390 D N 1.472 121.898 120.400 0.044 0.000 2.423 390 D HA 0.187 4.828 4.640 0.000 0.000 0.238 390 D C 0.402 176.720 176.300 0.029 0.000 1.142 390 D CA 0.213 54.235 54.000 0.037 0.000 0.884 390 D CB 1.105 41.927 40.800 0.037 0.000 1.199 390 D HN 0.068 nan 8.370 nan 0.000 0.438 391 A N 1.710 124.545 122.820 0.025 0.000 2.511 391 A HA 0.336 4.656 4.320 0.000 0.000 0.242 391 A C 0.165 177.760 177.584 0.018 0.000 1.069 391 A CA -0.134 51.915 52.037 0.020 0.000 0.763 391 A CB 0.538 19.549 19.000 0.017 0.000 1.001 391 A HN 0.354 nan 8.150 nan 0.000 0.498 392 V N 0.000 119.924 119.914 0.016 0.000 2.409 392 V HA 0.000 4.120 4.120 0.000 0.000 0.244 392 V CA 0.000 62.309 62.300 0.014 0.000 1.235 392 V CB 0.000 31.832 31.823 0.014 0.000 1.184 392 V HN 0.000 nan 8.190 nan 0.000 0.556