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 1yr3_1_E DATA FIRST_RESID 5 DATA SEQUENCE QFSHNPLFCI DIIKTYKPDF TPRVAFILGS GLGALADQIE NAVAISYEKL DATA SEQUENCE PGFPVSTVHG HAGELVLGHL QGVPVVCMKG RGHFYEGRGM TIMTDAIRTF DATA SEQUENCE KLLGCELLFC TNAAGSLRPE VGAGSLVALK DHINTMPGTP MVGLNDDRFG DATA SEQUENCE ERFFSLANAY DAEYRALLQK VAKEEGFPLT EGVFVSYPGP NFETAAEIRM DATA SEQUENCE MQIIGGDVVG MSVVPEVISA RHCDLKVVAV SAITNMAEGL SDVKLSHAQT DATA SEQUENCE LAAAELSKQN FINLICGFLR KIA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.705 176.000 -0.491 0.000 1.003 5 Q CA 0.000 55.514 55.803 -0.481 0.000 1.022 5 Q CB 0.000 28.619 28.738 -0.199 0.000 1.108 6 F N 0.728 120.703 119.950 0.042 0.000 2.458 6 F HA 0.491 5.019 4.527 0.001 0.000 0.330 6 F C 1.020 176.823 175.800 0.005 0.000 1.082 6 F CA -0.969 57.028 58.000 -0.004 0.000 0.995 6 F CB 1.904 40.873 39.000 -0.052 0.000 1.170 6 F HN 0.371 nan 8.300 nan 0.000 0.478 7 S N 1.077 116.877 115.700 0.166 0.000 2.560 7 S HA 0.010 4.480 4.470 0.002 0.000 0.284 7 S C 0.360 174.931 174.600 -0.049 0.000 1.327 7 S CA -0.176 58.064 58.200 0.067 0.000 1.055 7 S CB 0.142 63.345 63.200 0.006 0.000 0.868 7 S HN 0.695 nan 8.310 nan 0.000 0.506 8 H N 3.524 122.482 119.070 -0.188 0.000 2.674 8 H HA 0.187 4.743 4.556 0.001 0.000 0.274 8 H C 0.922 175.804 175.328 -0.743 0.000 1.121 8 H CA -0.304 55.493 56.048 -0.418 0.000 1.132 8 H CB 0.321 29.744 29.762 -0.565 0.000 1.606 8 H HN 0.601 nan 8.280 nan 0.000 0.558 9 N N 1.531 120.032 118.700 -0.331 0.000 2.036 9 N HA -0.123 4.618 4.740 0.002 0.000 0.195 9 N C -0.977 174.498 175.510 -0.059 0.000 1.037 9 N CA 1.043 53.998 53.050 -0.158 0.000 0.855 9 N CB -1.329 37.164 38.487 0.010 0.000 1.033 9 N HN 0.336 nan 8.380 nan 0.000 0.423 10 P HA -0.129 nan 4.420 nan 0.000 0.217 10 P C 1.576 178.933 177.300 0.095 0.000 1.158 10 P CA 1.006 64.122 63.100 0.027 0.000 0.887 10 P CB -0.018 31.692 31.700 0.016 0.000 0.792 11 L N -2.271 118.979 121.223 0.045 0.000 2.017 11 L HA -0.137 4.204 4.340 0.002 0.000 0.208 11 L C 2.446 179.444 176.870 0.213 0.000 1.073 11 L CA 1.774 56.672 54.840 0.097 0.000 0.745 11 L CB -1.680 40.421 42.059 0.070 0.000 0.894 11 L HN -0.025 nan 8.230 nan 0.000 0.432 12 F N -1.232 118.804 119.950 0.143 0.000 2.065 12 F HA -0.349 4.179 4.527 0.002 0.000 0.298 12 F C 2.712 178.576 175.800 0.106 0.000 1.112 12 F CA 0.919 58.987 58.000 0.112 0.000 1.212 12 F CB -0.870 38.194 39.000 0.107 0.000 0.975 12 F HN 0.154 nan 8.300 nan 0.000 0.476 13 C N 0.681 120.175 119.300 0.323 0.000 2.376 13 C HA -0.240 4.221 4.460 0.002 0.000 0.275 13 C C 2.700 177.799 174.990 0.183 0.000 1.200 13 C CA 0.440 59.587 59.018 0.215 0.000 1.756 13 C CB -1.163 26.707 27.740 0.218 0.000 2.050 13 C HN 0.403 nan 8.230 nan 0.000 0.460 14 I N 1.228 121.909 120.570 0.185 0.000 2.185 14 I HA -0.219 3.952 4.170 0.002 0.000 0.246 14 I C 2.141 178.348 176.117 0.150 0.000 1.088 14 I CA 1.972 63.370 61.300 0.162 0.000 1.347 14 I CB -1.454 36.635 38.000 0.148 0.000 1.041 14 I HN 0.421 nan 8.210 nan 0.000 0.415 15 D N 0.580 121.075 120.400 0.157 0.000 2.123 15 D HA -0.063 4.578 4.640 0.002 0.000 0.200 15 D C 2.381 178.749 176.300 0.112 0.000 0.976 15 D CA 0.934 55.008 54.000 0.124 0.000 0.831 15 D CB -0.078 40.796 40.800 0.123 0.000 0.974 15 D HN 0.333 nan 8.370 nan 0.000 0.469 16 I N 0.886 121.540 120.570 0.139 0.000 2.208 16 I HA -0.231 3.940 4.170 0.002 0.000 0.245 16 I C 2.375 178.626 176.117 0.222 0.000 1.097 16 I CA 0.811 62.206 61.300 0.159 0.000 1.363 16 I CB -0.202 37.899 38.000 0.169 0.000 1.051 16 I HN -0.032 nan 8.210 nan 0.000 0.413 17 I N 0.676 121.360 120.570 0.189 0.000 2.252 17 I HA -0.250 3.921 4.170 0.002 0.000 0.245 17 I C 2.441 178.668 176.117 0.183 0.000 1.102 17 I CA 1.291 62.715 61.300 0.206 0.000 1.385 17 I CB -0.406 37.690 38.000 0.160 0.000 1.064 17 I HN 0.153 nan 8.210 nan 0.000 0.414 18 K N 0.272 120.752 120.400 0.133 0.000 2.218 18 K HA -0.171 4.150 4.320 0.002 0.000 0.205 18 K C 2.012 178.635 176.600 0.037 0.000 1.046 18 K CA 1.700 58.044 56.287 0.095 0.000 0.933 18 K CB -0.266 32.280 32.500 0.077 0.000 0.728 18 K HN 0.310 nan 8.250 nan 0.000 0.454 19 T N -0.193 114.348 114.554 -0.021 0.000 2.951 19 T HA -0.088 4.263 4.350 0.002 0.000 0.268 19 T C 1.194 175.719 174.700 -0.291 0.000 1.073 19 T CA 1.130 63.111 62.100 -0.198 0.000 1.134 19 T CB -0.089 68.562 68.868 -0.362 0.000 0.884 19 T HN 0.266 nan 8.240 nan 0.000 0.479 20 Y N 0.141 120.441 120.300 0.000 0.000 2.503 20 Y HA 0.382 4.933 4.550 0.001 0.000 0.277 20 Y C 1.157 177.037 175.900 -0.034 0.000 1.102 20 Y CA 0.058 58.146 58.100 -0.020 0.000 1.261 20 Y CB 0.554 38.995 38.460 -0.031 0.000 1.096 20 Y HN -0.129 nan 8.280 nan 0.000 0.546 21 K N 1.581 122.056 120.400 0.124 0.000 2.827 21 K HA 0.283 4.604 4.320 0.002 0.000 0.186 21 K C -3.132 173.532 176.600 0.105 0.000 1.093 21 K CA -2.609 53.704 56.287 0.044 0.000 0.993 21 K CB 0.577 33.054 32.500 -0.038 0.000 1.199 21 K HN -0.139 nan 8.250 nan 0.000 0.598 22 P HA 0.171 nan 4.420 nan 0.000 0.275 22 P C -0.929 176.454 177.300 0.137 0.000 1.228 22 P CA 0.152 63.309 63.100 0.094 0.000 0.786 22 P CB 0.615 32.345 31.700 0.050 0.000 0.927 23 D N -0.028 120.452 120.400 0.133 0.000 2.697 23 D HA -0.238 4.403 4.640 0.002 0.000 0.238 23 D C -0.736 175.695 176.300 0.219 0.000 1.152 23 D CA 1.158 55.240 54.000 0.136 0.000 0.666 23 D CB -1.603 39.260 40.800 0.105 0.000 1.037 23 D HN 0.385 nan 8.370 nan 0.000 0.423 24 F N 0.481 120.458 119.950 0.045 0.000 2.562 24 F HA 0.354 4.882 4.527 0.002 0.000 0.319 24 F C -0.705 175.117 175.800 0.036 0.000 1.154 24 F CA -0.375 57.647 58.000 0.037 0.000 0.931 24 F CB 1.901 40.913 39.000 0.020 0.000 1.198 24 F HN -0.228 nan 8.300 nan 0.000 0.444 25 T N 7.974 122.156 114.554 -0.619 0.000 2.864 25 T HA 0.365 4.716 4.350 0.002 0.000 0.310 25 T C -2.756 171.531 174.700 -0.687 0.000 1.040 25 T CA -1.174 60.645 62.100 -0.468 0.000 0.977 25 T CB 1.264 70.015 68.868 -0.196 0.000 0.976 25 T HN 0.341 nan 8.240 nan 0.000 0.459 26 P HA 0.333 nan 4.420 nan 0.000 0.275 26 P C 0.343 177.546 177.300 -0.162 0.000 1.228 26 P CA -0.502 62.368 63.100 -0.384 0.000 0.786 26 P CB 1.779 33.428 31.700 -0.085 0.000 0.927 27 R N 0.810 121.255 120.500 -0.092 0.000 2.142 27 R HA 0.199 4.540 4.340 0.002 0.000 0.204 27 R C 0.091 176.374 176.300 -0.029 0.000 1.059 27 R CA 0.565 56.642 56.100 -0.038 0.000 1.055 27 R CB 0.297 30.592 30.300 -0.008 0.000 0.976 27 R HN 0.339 nan 8.270 nan 0.000 0.483 28 V N 1.194 121.104 119.914 -0.007 0.000 2.555 28 V HA 0.552 4.672 4.120 0.002 0.000 0.302 28 V C -0.374 175.643 176.094 -0.129 0.000 1.038 28 V CA -0.971 61.285 62.300 -0.073 0.000 0.887 28 V CB 1.576 33.407 31.823 0.013 0.000 0.991 28 V HN 0.192 nan 8.190 nan 0.000 0.434 29 A N 4.201 126.801 122.820 -0.367 0.000 2.324 29 A HA 0.930 5.250 4.320 0.002 0.000 0.330 29 A C -1.208 176.047 177.584 -0.548 0.000 1.165 29 A CA -0.312 51.362 52.037 -0.604 0.000 0.813 29 A CB 0.733 18.950 19.000 -1.304 0.000 1.197 29 A HN 0.611 nan 8.150 nan 0.000 0.484 30 F N 0.670 120.432 119.950 -0.314 0.000 2.546 30 F HA 0.605 5.133 4.527 0.002 0.000 0.320 30 F C -0.011 175.785 175.800 -0.006 0.000 1.076 30 F CA -0.482 57.454 58.000 -0.108 0.000 0.928 30 F CB 2.191 41.122 39.000 -0.115 0.000 1.189 30 F HN 0.339 nan 8.300 nan 0.000 0.465 31 I N 4.536 125.251 120.570 0.240 0.000 2.390 31 I HA 0.302 4.473 4.170 0.002 0.000 0.283 31 I C -1.124 175.079 176.117 0.144 0.000 1.016 31 I CA -0.402 61.029 61.300 0.218 0.000 1.151 31 I CB 1.105 39.218 38.000 0.189 0.000 1.293 31 I HN 0.303 nan 8.210 nan 0.000 0.458 32 L N 6.275 127.551 121.223 0.089 0.000 2.255 32 L HA 0.480 4.821 4.340 0.002 0.000 0.289 32 L C 1.166 177.983 176.870 -0.088 0.000 1.046 32 L CA -0.338 54.487 54.840 -0.023 0.000 0.816 32 L CB 0.952 42.965 42.059 -0.076 0.000 1.197 32 L HN 0.671 nan 8.230 nan 0.000 0.427 33 G N 2.257 111.011 108.800 -0.076 0.000 2.522 33 G HA2 0.028 3.989 3.960 0.002 0.000 0.223 33 G HA3 0.028 3.989 3.960 0.002 0.000 0.223 33 G C 0.064 174.786 174.900 -0.297 0.000 1.565 33 G CA -0.437 44.569 45.100 -0.156 0.000 1.053 33 G HN 0.543 nan 8.290 nan 0.000 0.547 34 S N -0.142 115.539 115.700 -0.031 0.000 2.510 34 S HA 0.418 4.889 4.470 0.002 0.000 0.279 34 S C 1.168 175.801 174.600 0.055 0.000 1.284 34 S CA 0.534 58.797 58.200 0.104 0.000 1.059 34 S CB 0.722 64.145 63.200 0.372 0.000 0.901 34 S HN 1.750 nan 8.310 nan 0.000 0.491 35 G N 2.612 111.426 108.800 0.025 0.000 2.361 35 G HA2 -0.244 3.717 3.960 0.002 0.000 0.294 35 G HA3 -0.244 3.717 3.960 0.002 0.000 0.294 35 G C 0.319 175.202 174.900 -0.029 0.000 1.004 35 G CA 0.428 45.528 45.100 0.001 0.000 0.870 35 G HN 0.701 nan 8.290 nan 0.000 0.510 36 L N -0.901 120.280 121.223 -0.070 0.000 2.817 36 L HA 0.283 4.624 4.340 0.002 0.000 0.248 36 L C 2.587 179.358 176.870 -0.166 0.000 1.133 36 L CA 0.589 55.348 54.840 -0.135 0.000 0.935 36 L CB 0.215 42.167 42.059 -0.178 0.000 1.266 36 L HN 0.254 nan 8.230 nan 0.000 0.535 37 G N 0.136 108.863 108.800 -0.123 0.000 2.625 37 G HA2 -0.169 3.792 3.960 0.002 0.000 0.214 37 G HA3 -0.169 3.792 3.960 0.002 0.000 0.214 37 G C 1.601 176.431 174.900 -0.117 0.000 1.132 37 G CA 0.691 45.719 45.100 -0.119 0.000 0.782 37 G HN 0.392 nan 8.290 nan 0.000 0.538 38 A N 0.222 122.979 122.820 -0.105 0.000 2.234 38 A HA 0.048 4.369 4.320 0.002 0.000 0.216 38 A C 2.166 179.682 177.584 -0.113 0.000 1.167 38 A CA 1.391 53.373 52.037 -0.090 0.000 0.698 38 A CB -0.183 18.775 19.000 -0.070 0.000 0.779 38 A HN 0.480 nan 8.150 nan 0.000 0.475 39 L N -0.749 120.377 121.223 -0.160 0.000 2.095 39 L HA 0.181 4.522 4.340 0.002 0.000 0.204 39 L C 2.459 179.214 176.870 -0.192 0.000 1.080 39 L CA 1.997 56.718 54.840 -0.199 0.000 0.759 39 L CB -0.858 41.020 42.059 -0.302 0.000 0.914 39 L HN 0.244 nan 8.230 nan 0.000 0.439 40 A N -0.754 121.956 122.820 -0.182 0.000 2.186 40 A HA -0.201 4.120 4.320 0.002 0.000 0.219 40 A C 1.730 179.245 177.584 -0.114 0.000 1.159 40 A CA 1.697 53.642 52.037 -0.153 0.000 0.680 40 A CB -0.840 18.087 19.000 -0.123 0.000 0.787 40 A HN 0.591 nan 8.150 nan 0.000 0.467 41 D N -0.592 119.747 120.400 -0.102 0.000 2.317 41 D HA -0.046 4.595 4.640 0.002 0.000 0.211 41 D C 1.366 177.624 176.300 -0.069 0.000 0.966 41 D CA 0.829 54.783 54.000 -0.077 0.000 0.876 41 D CB -0.071 40.690 40.800 -0.065 0.000 0.927 41 D HN 0.637 nan 8.370 nan 0.000 0.519 42 Q N 0.017 119.768 119.800 -0.082 0.000 2.204 42 Q HA 0.249 4.590 4.340 0.002 0.000 0.209 42 Q C 0.141 176.104 176.000 -0.063 0.000 0.861 42 Q CA -0.161 55.602 55.803 -0.066 0.000 0.971 42 Q CB 1.040 29.738 28.738 -0.067 0.000 1.095 42 Q HN 0.224 nan 8.270 nan 0.000 0.486 43 I N 1.585 122.112 120.570 -0.072 0.000 2.416 43 I HA 0.035 4.206 4.170 0.002 0.000 0.288 43 I C 0.543 176.645 176.117 -0.024 0.000 1.051 43 I CA -0.088 61.179 61.300 -0.056 0.000 1.375 43 I CB 0.805 38.757 38.000 -0.081 0.000 1.407 43 I HN 0.073 nan 8.210 nan 0.000 0.516 44 E N 5.422 125.634 120.200 0.021 0.000 2.360 44 E HA 0.056 4.407 4.350 0.002 0.000 0.269 44 E C -0.154 176.470 176.600 0.040 0.000 1.022 44 E CA -0.001 56.424 56.400 0.042 0.000 0.887 44 E CB 0.307 30.058 29.700 0.085 0.000 0.990 44 E HN 0.531 nan 8.360 nan 0.000 0.426 45 N N 1.044 119.753 118.700 0.014 0.000 2.725 45 N HA -0.247 4.494 4.740 0.002 0.000 0.251 45 N C -1.091 174.381 175.510 -0.064 0.000 1.031 45 N CA 0.390 53.436 53.050 -0.007 0.000 0.720 45 N CB -0.782 37.726 38.487 0.035 0.000 0.930 45 N HN 0.463 nan 8.380 nan 0.000 0.543 46 A N 0.021 122.802 122.820 -0.066 0.000 2.454 46 A HA 0.490 4.811 4.320 0.002 0.000 0.260 46 A C 0.450 177.973 177.584 -0.101 0.000 1.106 46 A CA -0.168 51.810 52.037 -0.099 0.000 0.780 46 A CB 0.646 19.597 19.000 -0.081 0.000 1.044 46 A HN 0.156 nan 8.150 nan 0.000 0.498 47 V N 2.082 121.916 119.914 -0.134 0.000 2.417 47 V HA 0.642 4.763 4.120 0.002 0.000 0.291 47 V C 0.469 176.493 176.094 -0.117 0.000 1.024 47 V CA -0.249 61.986 62.300 -0.110 0.000 0.861 47 V CB 1.340 33.099 31.823 -0.108 0.000 0.985 47 V HN 1.119 nan 8.190 nan 0.000 0.436 48 A N 6.398 129.147 122.820 -0.119 0.000 2.287 48 A HA 0.865 5.186 4.320 0.002 0.000 0.317 48 A C -0.671 176.778 177.584 -0.225 0.000 1.220 48 A CA -0.462 51.487 52.037 -0.147 0.000 0.835 48 A CB 0.474 19.398 19.000 -0.126 0.000 1.180 48 A HN 0.787 nan 8.150 nan 0.000 0.500 49 I N 2.186 122.605 120.570 -0.252 0.000 2.362 49 I HA 0.261 4.432 4.170 0.002 0.000 0.289 49 I C 0.721 176.687 176.117 -0.251 0.000 0.994 49 I CA -0.452 60.632 61.300 -0.360 0.000 1.158 49 I CB 1.920 39.686 38.000 -0.389 0.000 1.315 49 I HN 0.614 nan 8.210 nan 0.000 0.451 50 S N 4.439 120.001 115.700 -0.230 0.000 2.562 50 S HA 0.114 4.585 4.470 0.002 0.000 0.281 50 S C 1.074 175.650 174.600 -0.041 0.000 1.333 50 S CA -0.076 58.026 58.200 -0.162 0.000 1.052 50 S CB 0.422 63.553 63.200 -0.116 0.000 0.884 50 S HN 0.435 nan 8.310 nan 0.000 0.506 51 Y N 2.362 122.617 120.300 -0.076 0.000 2.315 51 Y HA -0.069 4.482 4.550 0.002 0.000 0.288 51 Y C 2.218 178.111 175.900 -0.011 0.000 1.154 51 Y CA 1.152 59.231 58.100 -0.035 0.000 1.229 51 Y CB -0.807 37.711 38.460 0.097 0.000 0.980 51 Y HN 0.773 nan 8.280 nan 0.000 0.540 52 E N -0.038 120.242 120.200 0.134 0.000 2.265 52 E HA -0.193 4.158 4.350 0.002 0.000 0.196 52 E C 1.589 178.220 176.600 0.052 0.000 0.996 52 E CA 1.011 57.460 56.400 0.081 0.000 0.832 52 E CB -0.123 29.602 29.700 0.042 0.000 0.756 52 E HN 0.467 nan 8.360 nan 0.000 0.491 53 K N 0.070 120.481 120.400 0.018 0.000 2.367 53 K HA 0.154 4.475 4.320 0.002 0.000 0.194 53 K C 0.080 176.688 176.600 0.012 0.000 1.027 53 K CA 0.075 56.365 56.287 0.006 0.000 1.075 53 K CB 0.548 33.016 32.500 -0.054 0.000 0.845 53 K HN 0.000 nan 8.250 nan 0.000 0.529 54 L N 3.490 124.711 121.223 -0.004 0.000 2.324 54 L HA 0.308 4.649 4.340 0.002 0.000 0.274 54 L C -2.381 174.580 176.870 0.152 0.000 1.012 54 L CA -2.281 52.542 54.840 -0.028 0.000 0.859 54 L CB 1.007 42.789 42.059 -0.461 0.000 1.224 54 L HN -0.166 nan 8.230 nan 0.000 0.429 55 P HA 0.014 nan 4.420 nan 0.000 0.262 55 P C 0.894 178.333 177.300 0.232 0.000 1.182 55 P CA 0.976 64.210 63.100 0.223 0.000 0.761 55 P CB 1.280 33.165 31.700 0.307 0.000 0.795 56 G N 2.413 111.296 108.800 0.138 0.000 2.279 56 G HA2 -0.245 3.715 3.960 0.002 0.000 0.223 56 G HA3 -0.245 3.715 3.960 0.002 0.000 0.223 56 G C -0.016 174.822 174.900 -0.105 0.000 1.015 56 G CA -0.494 44.612 45.100 0.010 0.000 0.621 56 G HN 0.406 nan 8.290 nan 0.000 0.506 57 F N 2.657 122.487 119.950 -0.199 0.000 2.506 57 F HA 0.460 4.988 4.527 0.002 0.000 0.351 57 F C -1.521 174.090 175.800 -0.315 0.000 1.136 57 F CA -1.417 56.344 58.000 -0.399 0.000 1.298 57 F CB 0.506 39.142 39.000 -0.606 0.000 1.145 57 F HN -0.135 nan 8.300 nan 0.000 0.593 58 P HA 0.055 nan 4.420 nan 0.000 0.259 58 P C -0.653 176.742 177.300 0.157 0.000 1.635 58 P CA -0.055 62.998 63.100 -0.078 0.000 1.199 58 P CB -0.272 31.377 31.700 -0.084 0.000 1.850 59 V N 2.446 122.463 119.914 0.171 0.000 2.506 59 V HA -0.086 4.035 4.120 0.002 0.000 0.296 59 V C 1.371 177.567 176.094 0.170 0.000 1.004 59 V CA 0.487 62.926 62.300 0.231 0.000 1.150 59 V CB -0.363 31.545 31.823 0.141 0.000 0.911 59 V HN 0.480 nan 8.190 nan 0.000 0.476 60 S N 4.175 119.998 115.700 0.206 0.000 2.566 60 S HA 0.150 4.621 4.470 0.002 0.000 0.280 60 S C 1.121 175.748 174.600 0.046 0.000 1.343 60 S CA 0.441 58.722 58.200 0.134 0.000 1.036 60 S CB 0.609 63.895 63.200 0.143 0.000 0.866 60 S HN 1.151 nan 8.310 nan 0.000 0.526 61 T N -0.174 114.380 114.554 -0.000 0.000 3.328 61 T HA 0.279 4.629 4.350 0.002 0.000 0.297 61 T C -0.345 174.295 174.700 -0.100 0.000 0.882 61 T CA -0.258 61.814 62.100 -0.046 0.000 0.906 61 T CB -0.249 68.599 68.868 -0.034 0.000 1.210 61 T HN 0.345 nan 8.240 nan 0.000 0.631 62 V N 2.494 122.345 119.914 -0.104 0.000 2.715 62 V HA 0.485 4.606 4.120 0.002 0.000 0.310 62 V C -0.358 175.731 176.094 -0.009 0.000 1.054 62 V CA -1.131 61.087 62.300 -0.137 0.000 0.928 62 V CB 1.590 33.247 31.823 -0.276 0.000 1.007 62 V HN 0.437 nan 8.190 nan 0.000 0.437 63 H N 2.407 121.600 119.070 0.204 0.000 2.803 63 H HA 0.355 4.912 4.556 0.002 0.000 0.330 63 H C 1.199 176.803 175.328 0.460 0.000 1.057 63 H CA 1.380 57.621 56.048 0.322 0.000 1.458 63 H CB 1.077 31.045 29.762 0.344 0.000 1.470 63 H HN 1.039 nan 8.280 nan 0.000 0.560 64 G N 3.057 112.133 108.800 0.461 0.000 2.176 64 G HA2 -0.202 3.759 3.960 0.002 0.000 0.232 64 G HA3 -0.202 3.759 3.960 0.002 0.000 0.232 64 G C -0.468 174.597 174.900 0.275 0.000 0.986 64 G CA -0.267 45.044 45.100 0.352 0.000 0.643 64 G HN 0.721 nan 8.290 nan 0.000 0.522 65 H N -0.558 118.612 119.070 0.166 0.000 2.823 65 H HA 0.736 5.293 4.556 0.001 0.000 0.332 65 H C 0.883 176.252 175.328 0.068 0.000 0.980 65 H CA 0.334 56.464 56.048 0.137 0.000 1.286 65 H CB 1.541 31.420 29.762 0.194 0.000 1.541 65 H HN 0.282 nan 8.280 nan 0.000 0.521 66 A N 2.787 125.655 122.820 0.080 0.000 1.835 66 A HA 0.380 4.701 4.320 0.002 0.000 0.213 66 A C 1.592 179.122 177.584 -0.091 0.000 1.210 66 A CA 1.125 53.154 52.037 -0.015 0.000 0.605 66 A CB -0.493 18.462 19.000 -0.075 0.000 0.860 66 A HN 1.122 nan 8.150 nan 0.000 0.447 67 G N -0.857 107.760 108.800 -0.307 0.000 2.188 67 G HA2 0.024 3.985 3.960 0.002 0.000 0.112 67 G HA3 0.024 3.985 3.960 0.002 0.000 0.112 67 G C -0.477 173.741 174.900 -1.136 0.000 1.048 67 G CA 0.090 44.812 45.100 -0.631 0.000 0.720 67 G HN 0.535 nan 8.290 nan 0.000 0.487 68 E N -0.854 118.726 120.200 -1.033 0.000 2.336 68 E HA 0.700 5.051 4.350 0.002 0.000 0.267 68 E C -1.178 175.194 176.600 -0.380 0.000 0.906 68 E CA -1.183 54.844 56.400 -0.622 0.000 0.781 68 E CB 2.683 32.206 29.700 -0.294 0.000 1.261 68 E HN 0.141 nan 8.360 nan 0.000 0.436 69 L N 2.324 123.488 121.223 -0.098 0.000 2.318 69 L HA 0.310 4.651 4.340 0.002 0.000 0.277 69 L C -1.467 175.408 176.870 0.007 0.000 1.008 69 L CA -0.644 54.258 54.840 0.103 0.000 0.846 69 L CB 1.363 43.488 42.059 0.110 0.000 1.220 69 L HN 0.281 nan 8.230 nan 0.000 0.423 70 V N 6.168 126.094 119.914 0.020 0.000 2.407 70 V HA 0.444 4.565 4.120 0.002 0.000 0.278 70 V C -0.185 175.894 176.094 -0.025 0.000 1.037 70 V CA -0.455 61.824 62.300 -0.036 0.000 0.900 70 V CB 1.303 33.090 31.823 -0.059 0.000 0.983 70 V HN 0.508 nan 8.190 nan 0.000 0.459 71 L N 4.798 125.960 121.223 -0.101 0.000 2.341 71 L HA 1.008 5.349 4.340 0.002 0.000 0.278 71 L C 0.583 177.225 176.870 -0.380 0.000 1.005 71 L CA 0.437 55.162 54.840 -0.191 0.000 0.818 71 L CB 1.622 43.519 42.059 -0.271 0.000 1.259 71 L HN 0.876 nan 8.230 nan 0.000 0.418 72 G N 0.349 108.930 108.800 -0.366 0.000 2.435 72 G HA2 0.275 4.236 3.960 0.002 0.000 0.228 72 G HA3 0.275 4.236 3.960 0.002 0.000 0.228 72 G C -1.585 173.208 174.900 -0.179 0.000 1.198 72 G CA -0.575 44.318 45.100 -0.345 0.000 0.948 72 G HN 0.425 nan 8.290 nan 0.000 0.487 73 H N -0.757 118.356 119.070 0.070 0.000 2.622 73 H HA 0.756 5.312 4.556 0.002 0.000 0.363 73 H C -1.247 174.102 175.328 0.036 0.000 1.151 73 H CA -0.357 55.755 56.048 0.106 0.000 1.184 73 H CB 2.210 32.034 29.762 0.102 0.000 1.643 73 H HN 0.295 nan 8.280 nan 0.000 0.531 74 L N 2.988 124.315 121.223 0.174 0.000 2.482 74 L HA 0.138 4.478 4.340 0.002 0.000 0.269 74 L C -0.259 176.661 176.870 0.083 0.000 0.967 74 L CA -0.220 54.659 54.840 0.065 0.000 0.851 74 L CB 1.326 43.369 42.059 -0.028 0.000 1.242 74 L HN 0.630 nan 8.230 nan 0.000 0.404 75 Q N 3.037 122.870 119.800 0.056 0.000 2.487 75 Q HA -0.199 4.142 4.340 0.002 0.000 0.279 75 Q C 1.028 177.060 176.000 0.054 0.000 1.228 75 Q CA 1.108 56.939 55.803 0.046 0.000 0.873 75 Q CB -1.808 26.959 28.738 0.048 0.000 1.260 75 Q HN 1.245 nan 8.270 nan 0.000 0.471 76 G N -1.630 107.206 108.800 0.060 0.000 2.179 76 G HA2 -0.314 3.647 3.960 0.002 0.000 0.257 76 G HA3 -0.314 3.647 3.960 0.002 0.000 0.257 76 G C 0.122 175.097 174.900 0.126 0.000 1.010 76 G CA 0.378 45.493 45.100 0.026 0.000 0.736 76 G HN 0.419 nan 8.290 nan 0.000 0.513 77 V N 2.063 122.114 119.914 0.227 0.000 2.409 77 V HA 0.495 4.616 4.120 0.002 0.000 0.291 77 V C -1.542 174.744 176.094 0.322 0.000 1.020 77 V CA -1.818 60.623 62.300 0.236 0.000 0.848 77 V CB 2.079 33.988 31.823 0.143 0.000 0.990 77 V HN 0.197 nan 8.190 nan 0.000 0.430 78 P HA 0.154 nan 4.420 nan 0.000 0.267 78 P C -0.808 176.526 177.300 0.056 0.000 1.205 78 P CA 0.334 63.396 63.100 -0.063 0.000 0.765 78 P CB 1.563 33.069 31.700 -0.324 0.000 0.828 79 V N 4.368 124.426 119.914 0.240 0.000 2.888 79 V HA 0.258 4.379 4.120 0.002 0.000 0.309 79 V C -0.497 175.759 176.094 0.270 0.000 1.114 79 V CA -0.890 61.545 62.300 0.225 0.000 0.940 79 V CB 2.902 34.838 31.823 0.188 0.000 1.021 79 V HN 0.395 nan 8.190 nan 0.000 0.426 80 V N 5.691 125.729 119.914 0.206 0.000 2.350 80 V HA 0.581 4.702 4.120 0.002 0.000 0.285 80 V C -0.463 175.718 176.094 0.146 0.000 1.014 80 V CA -0.205 62.214 62.300 0.199 0.000 0.831 80 V CB 1.114 33.077 31.823 0.233 0.000 1.000 80 V HN 1.036 nan 8.190 nan 0.000 0.433 81 C N 8.211 127.606 119.300 0.160 0.000 2.298 81 C HA 0.610 5.071 4.460 0.002 0.000 0.323 81 C C 0.172 175.300 174.990 0.231 0.000 1.284 81 C CA -0.737 58.377 59.018 0.161 0.000 1.577 81 C CB 0.725 28.472 27.740 0.012 0.000 2.249 81 C HN 0.974 nan 8.230 nan 0.000 0.497 82 M N 5.970 125.770 119.600 0.333 0.000 2.151 82 M HA 0.249 4.730 4.480 0.002 0.000 0.349 82 M C 0.008 176.468 176.300 0.266 0.000 1.284 82 M CA 0.233 55.795 55.300 0.436 0.000 1.173 82 M CB 0.306 33.254 32.600 0.581 0.000 1.469 82 M HN 0.591 nan 8.290 nan 0.000 0.439 83 K N 3.369 123.858 120.400 0.148 0.000 2.220 83 K HA 0.466 4.787 4.320 0.002 0.000 0.283 83 K C 0.123 176.757 176.600 0.057 0.000 1.098 83 K CA -0.217 56.086 56.287 0.026 0.000 0.928 83 K CB 0.333 32.794 32.500 -0.064 0.000 1.214 83 K HN 0.926 nan 8.250 nan 0.000 0.442 84 G N 2.406 111.259 108.800 0.090 0.000 2.911 84 G HA2 -0.171 3.790 3.960 0.002 0.000 0.686 84 G HA3 -0.171 3.790 3.960 0.002 0.000 0.686 84 G C -0.711 174.462 174.900 0.455 0.000 1.136 84 G CA -1.010 44.218 45.100 0.212 0.000 0.764 84 G HN 0.660 nan 8.290 nan 0.000 0.626 85 R N 0.784 121.655 120.500 0.617 0.000 3.055 85 R HA 0.926 5.267 4.340 0.002 0.000 0.231 85 R C 0.480 176.900 176.300 0.200 0.000 1.443 85 R CA -0.561 55.718 56.100 0.299 0.000 1.063 85 R CB 0.950 31.310 30.300 0.100 0.000 1.514 85 R HN 1.511 nan 8.270 nan 0.000 0.510 86 G N -0.339 108.428 108.800 -0.055 0.000 2.495 86 G HA2 0.579 4.540 3.960 0.002 0.000 0.318 86 G HA3 0.579 4.540 3.960 0.002 0.000 0.318 86 G C -1.491 173.258 174.900 -0.252 0.000 1.257 86 G CA -0.561 44.497 45.100 -0.070 0.000 0.962 86 G HN 0.521 nan 8.290 nan 0.000 0.483 87 H N 0.603 119.472 119.070 -0.336 0.000 2.737 87 H HA 0.430 4.987 4.556 0.002 0.000 0.358 87 H C 0.430 175.535 175.328 -0.371 0.000 1.187 87 H CA -0.977 54.797 56.048 -0.458 0.000 1.221 87 H CB 1.624 30.715 29.762 -1.119 0.000 1.799 87 H HN 0.373 nan 8.280 nan 0.000 0.568 88 F N 1.530 121.350 119.950 -0.215 0.000 2.084 88 F HA -0.200 4.328 4.527 0.001 0.000 0.296 88 F C 1.903 177.627 175.800 -0.127 0.000 1.111 88 F CA 1.202 59.123 58.000 -0.131 0.000 1.224 88 F CB -0.507 38.462 39.000 -0.052 0.000 0.991 88 F HN 0.673 nan 8.300 nan 0.000 0.471 89 Y N 0.362 120.644 120.300 -0.030 0.000 2.639 89 Y HA -0.092 4.459 4.550 0.002 0.000 0.289 89 Y C 1.666 177.417 175.900 -0.249 0.000 1.155 89 Y CA 0.905 58.882 58.100 -0.206 0.000 1.379 89 Y CB -2.072 36.333 38.460 -0.091 0.000 0.967 89 Y HN 0.318 nan 8.280 nan 0.000 0.569 90 E N 0.506 120.538 120.200 -0.281 0.000 2.427 90 E HA 0.096 4.447 4.350 0.002 0.000 0.196 90 E C 1.607 178.100 176.600 -0.180 0.000 1.028 90 E CA 0.530 56.834 56.400 -0.160 0.000 0.864 90 E CB -0.293 29.293 29.700 -0.191 0.000 0.813 90 E HN 0.736 nan 8.360 nan 0.000 0.514 91 G N 1.534 110.147 108.800 -0.312 0.000 2.132 91 G HA2 -0.295 3.666 3.960 0.002 0.000 0.228 91 G HA3 -0.295 3.666 3.960 0.002 0.000 0.228 91 G C 0.587 175.355 174.900 -0.220 0.000 1.000 91 G CA 0.109 45.032 45.100 -0.295 0.000 0.693 91 G HN 0.202 nan 8.290 nan 0.000 0.515 92 R N -0.069 120.304 120.500 -0.212 0.000 2.543 92 R HA 0.464 4.805 4.340 0.002 0.000 0.323 92 R C 1.248 177.497 176.300 -0.085 0.000 1.002 92 R CA 0.470 56.495 56.100 -0.125 0.000 1.106 92 R CB 0.610 30.850 30.300 -0.099 0.000 1.280 92 R HN 1.528 nan 8.270 nan 0.000 0.549 93 G N 0.917 109.661 108.800 -0.092 0.000 2.746 93 G HA2 -0.243 3.718 3.960 0.002 0.000 0.685 93 G HA3 -0.243 3.718 3.960 0.002 0.000 0.685 93 G C 0.492 175.491 174.900 0.164 0.000 1.350 93 G CA -0.666 44.478 45.100 0.074 0.000 0.837 93 G HN -0.019 nan 8.290 nan 0.000 0.564 94 M N 1.028 120.753 119.600 0.209 0.000 2.629 94 M HA -0.040 4.441 4.480 0.002 0.000 0.257 94 M C 2.539 178.847 176.300 0.014 0.000 1.071 94 M CA 2.183 57.553 55.300 0.116 0.000 1.077 94 M CB -1.536 31.086 32.600 0.037 0.000 1.423 94 M HN 0.983 nan 8.290 nan 0.000 0.508 95 T N -2.695 111.853 114.554 -0.010 0.000 3.129 95 T HA 0.113 4.464 4.350 0.002 0.000 0.251 95 T C 1.669 176.306 174.700 -0.105 0.000 1.117 95 T CA -0.069 61.990 62.100 -0.067 0.000 1.034 95 T CB -0.538 68.291 68.868 -0.064 0.000 0.968 95 T HN 0.367 nan 8.240 nan 0.000 0.526 96 I N 0.245 120.761 120.570 -0.090 0.000 2.315 96 I HA -0.144 4.027 4.170 0.002 0.000 0.251 96 I C 1.699 177.698 176.117 -0.198 0.000 1.125 96 I CA 1.372 62.595 61.300 -0.130 0.000 1.392 96 I CB -0.012 37.920 38.000 -0.112 0.000 1.065 96 I HN 0.231 nan 8.210 nan 0.000 0.424 97 M N -0.763 118.715 119.600 -0.204 0.000 2.414 97 M HA 0.024 4.505 4.480 0.002 0.000 0.251 97 M C 1.983 178.084 176.300 -0.331 0.000 1.116 97 M CA 0.567 55.701 55.300 -0.276 0.000 1.056 97 M CB -0.638 31.833 32.600 -0.215 0.000 1.388 97 M HN 0.154 nan 8.290 nan 0.000 0.487 98 T N 1.280 115.667 114.554 -0.277 0.000 2.580 98 T HA -0.183 4.167 4.350 0.002 0.000 0.265 98 T C 1.359 175.810 174.700 -0.415 0.000 1.063 98 T CA 1.850 63.767 62.100 -0.305 0.000 1.170 98 T CB -0.295 68.424 68.868 -0.247 0.000 0.863 98 T HN 0.309 nan 8.240 nan 0.000 0.418 99 D N 1.158 121.314 120.400 -0.408 0.000 2.158 99 D HA -0.093 4.548 4.640 0.002 0.000 0.197 99 D C 2.323 178.268 176.300 -0.592 0.000 0.995 99 D CA 1.294 55.026 54.000 -0.447 0.000 0.846 99 D CB -0.432 40.174 40.800 -0.323 0.000 0.941 99 D HN 0.425 nan 8.370 nan 0.000 0.456 100 A N 0.837 123.173 122.820 -0.807 0.000 1.845 100 A HA -0.186 4.135 4.320 0.002 0.000 0.215 100 A C 2.242 179.225 177.584 -1.002 0.000 1.195 100 A CA 1.118 52.409 52.037 -1.242 0.000 0.616 100 A CB -0.733 17.474 19.000 -1.321 0.000 0.832 100 A HN 0.111 nan 8.150 nan 0.000 0.443 101 I N -0.012 120.149 120.570 -0.682 0.000 2.208 101 I HA -0.229 3.942 4.170 0.002 0.000 0.245 101 I C 2.552 178.477 176.117 -0.319 0.000 1.097 101 I CA 1.437 62.491 61.300 -0.410 0.000 1.363 101 I CB -0.510 37.373 38.000 -0.195 0.000 1.051 101 I HN 0.261 nan 8.210 nan 0.000 0.413 102 R N -0.754 119.489 120.500 -0.429 0.000 2.159 102 R HA -0.139 4.202 4.340 0.002 0.000 0.237 102 R C 2.157 178.317 176.300 -0.234 0.000 1.131 102 R CA 1.715 57.526 56.100 -0.480 0.000 0.982 102 R CB -0.658 29.035 30.300 -1.012 0.000 0.868 102 R HN 0.369 nan 8.270 nan 0.000 0.453 103 T N 0.755 115.163 114.554 -0.244 0.000 2.770 103 T HA -0.078 4.273 4.350 0.002 0.000 0.263 103 T C 1.331 176.101 174.700 0.117 0.000 1.039 103 T CA 1.089 63.171 62.100 -0.029 0.000 1.142 103 T CB -0.194 68.705 68.868 0.052 0.000 0.868 103 T HN 0.035 nan 8.240 nan 0.000 0.435 104 F N 2.005 121.988 119.950 0.054 0.000 2.087 104 F HA -0.095 4.433 4.527 0.001 0.000 0.299 104 F C 2.367 178.192 175.800 0.042 0.000 1.100 104 F CA 0.992 59.028 58.000 0.060 0.000 1.226 104 F CB -1.097 37.918 39.000 0.025 0.000 0.983 104 F HN 0.058 nan 8.300 nan 0.000 0.479 105 K N 0.848 121.378 120.400 0.217 0.000 2.044 105 K HA -0.168 4.153 4.320 0.002 0.000 0.210 105 K C 2.052 178.734 176.600 0.137 0.000 1.049 105 K CA 1.508 57.878 56.287 0.139 0.000 0.927 105 K CB -0.820 31.740 32.500 0.101 0.000 0.713 105 K HN 0.291 nan 8.250 nan 0.000 0.443 106 L N 0.101 121.421 121.223 0.161 0.000 2.046 106 L HA -0.136 4.205 4.340 0.002 0.000 0.208 106 L C 2.343 179.287 176.870 0.123 0.000 1.077 106 L CA 0.979 55.906 54.840 0.144 0.000 0.747 106 L CB -0.432 41.729 42.059 0.170 0.000 0.896 106 L HN 0.183 nan 8.230 nan 0.000 0.432 107 L N -0.204 121.112 121.223 0.155 0.000 2.263 107 L HA -0.193 4.148 4.340 0.002 0.000 0.216 107 L C 1.620 178.537 176.870 0.079 0.000 1.111 107 L CA 1.247 56.172 54.840 0.143 0.000 0.773 107 L CB -0.569 41.617 42.059 0.212 0.000 0.906 107 L HN 0.612 nan 8.230 nan 0.000 0.439 108 G N -2.356 106.487 108.800 0.073 0.000 2.192 108 G HA2 -0.222 3.739 3.960 0.002 0.000 0.193 108 G HA3 -0.222 3.739 3.960 0.002 0.000 0.193 108 G C 0.335 175.246 174.900 0.018 0.000 0.999 108 G CA -0.164 44.955 45.100 0.031 0.000 0.659 108 G HN 0.232 nan 8.290 nan 0.000 0.503 109 C N 1.784 121.105 119.300 0.035 0.000 2.608 109 C HA 0.366 4.827 4.460 0.002 0.000 0.407 109 C C 1.853 176.851 174.990 0.014 0.000 1.322 109 C CA 1.098 60.120 59.018 0.006 0.000 1.778 109 C CB 0.378 28.115 27.740 -0.005 0.000 2.654 109 C HN 0.726 nan 8.230 nan 0.000 0.622 110 E N 0.855 121.059 120.200 0.006 0.000 2.489 110 E HA 0.360 4.711 4.350 0.002 0.000 0.204 110 E C -0.225 176.407 176.600 0.053 0.000 1.006 110 E CA -0.061 56.362 56.400 0.039 0.000 0.936 110 E CB 0.142 29.877 29.700 0.059 0.000 1.002 110 E HN 0.600 nan 8.360 nan 0.000 0.488 111 L N -1.380 119.835 121.223 -0.013 0.000 2.672 111 L HA 0.505 4.846 4.340 0.002 0.000 0.256 111 L C -2.123 174.656 176.870 -0.152 0.000 0.946 111 L CA -1.251 53.558 54.840 -0.052 0.000 0.889 111 L CB 1.841 43.837 42.059 -0.105 0.000 1.441 111 L HN -0.025 nan 8.230 nan 0.000 0.418 112 L N 2.853 123.983 121.223 -0.156 0.000 2.287 112 L HA 0.598 4.938 4.340 0.002 0.000 0.287 112 L C -1.461 175.262 176.870 -0.244 0.000 1.022 112 L CA -0.090 54.630 54.840 -0.200 0.000 0.814 112 L CB 1.115 43.121 42.059 -0.088 0.000 1.217 112 L HN 0.700 nan 8.230 nan 0.000 0.420 113 F N 6.260 125.899 119.950 -0.518 0.000 2.303 113 F HA 0.346 4.874 4.527 0.002 0.000 0.368 113 F C -0.074 175.568 175.800 -0.264 0.000 1.105 113 F CA -0.659 57.037 58.000 -0.508 0.000 1.153 113 F CB 0.536 38.947 39.000 -0.982 0.000 1.362 113 F HN 0.642 nan 8.300 nan 0.000 0.511 114 C N 6.333 125.655 119.300 0.038 0.000 2.325 114 C HA 0.652 5.113 4.460 0.002 0.000 0.347 114 C C 0.426 175.551 174.990 0.226 0.000 1.263 114 C CA -0.045 59.042 59.018 0.115 0.000 1.806 114 C CB -0.778 26.971 27.740 0.014 0.000 2.405 114 C HN 0.901 nan 8.230 nan 0.000 0.537 115 T N 4.112 118.824 114.554 0.264 0.000 2.940 115 T HA 0.782 5.133 4.350 0.002 0.000 0.288 115 T C -0.847 173.972 174.700 0.198 0.000 1.033 115 T CA -0.595 61.691 62.100 0.311 0.000 1.033 115 T CB 1.618 70.596 68.868 0.183 0.000 1.079 115 T HN 1.006 nan 8.240 nan 0.000 0.496 116 N N -0.212 118.636 118.700 0.247 0.000 3.049 116 N HA 0.362 5.103 4.740 0.002 0.000 0.244 116 N C -1.596 174.080 175.510 0.276 0.000 1.203 116 N CA -0.820 52.362 53.050 0.221 0.000 0.945 116 N CB 1.402 39.986 38.487 0.161 0.000 1.616 116 N HN 1.016 nan 8.380 nan 0.000 0.505 117 A N 0.584 123.575 122.820 0.285 0.000 2.366 117 A HA 0.830 5.151 4.320 0.002 0.000 0.272 117 A C 0.075 177.842 177.584 0.305 0.000 1.135 117 A CA 0.254 52.458 52.037 0.279 0.000 0.804 117 A CB 0.158 19.320 19.000 0.271 0.000 1.064 117 A HN 1.158 nan 8.150 nan 0.000 0.499 118 A N 1.565 124.544 122.820 0.265 0.000 2.552 118 A HA 0.920 5.241 4.320 0.002 0.000 0.288 118 A C 0.102 177.789 177.584 0.172 0.000 1.193 118 A CA -0.186 52.012 52.037 0.268 0.000 0.713 118 A CB 0.940 20.143 19.000 0.337 0.000 1.305 118 A HN 1.828 nan 8.150 nan 0.000 0.424 119 G N -0.411 108.466 108.800 0.127 0.000 2.432 119 G HA2 0.529 4.490 3.960 0.002 0.000 0.331 119 G HA3 0.529 4.490 3.960 0.002 0.000 0.331 119 G C -0.337 174.581 174.900 0.030 0.000 1.170 119 G CA 0.170 45.305 45.100 0.058 0.000 0.943 119 G HN 1.012 nan 8.290 nan 0.000 0.483 120 S N 0.164 115.870 115.700 0.011 0.000 2.554 120 S HA 0.395 4.866 4.470 0.002 0.000 0.278 120 S C 0.887 175.475 174.600 -0.020 0.000 1.242 120 S CA -0.757 57.444 58.200 0.001 0.000 1.051 120 S CB 0.810 64.012 63.200 0.004 0.000 0.986 120 S HN 0.409 nan 8.310 nan 0.000 0.502 121 L N 3.775 124.983 121.223 -0.025 0.000 2.766 121 L HA 0.367 4.708 4.340 0.002 0.000 0.242 121 L C 0.453 177.307 176.870 -0.025 0.000 1.136 121 L CA 0.013 54.831 54.840 -0.035 0.000 0.933 121 L CB 0.092 42.123 42.059 -0.047 0.000 1.241 121 L HN 0.469 nan 8.230 nan 0.000 0.522 122 R N 0.086 120.575 120.500 -0.017 0.000 2.393 122 R HA 0.296 4.637 4.340 0.002 0.000 0.315 122 R C -2.021 174.273 176.300 -0.011 0.000 0.952 122 R CA -1.749 54.344 56.100 -0.013 0.000 0.842 122 R CB 1.525 31.820 30.300 -0.008 0.000 1.163 122 R HN -0.256 nan 8.270 nan 0.000 0.450 123 P HA -0.207 nan 4.420 nan 0.000 0.220 123 P C 0.366 177.662 177.300 -0.006 0.000 1.148 123 P CA 1.203 64.297 63.100 -0.011 0.000 0.803 123 P CB 0.313 32.007 31.700 -0.011 0.000 0.782 124 E N -0.932 119.265 120.200 -0.004 0.000 2.085 124 E HA -0.075 4.276 4.350 0.002 0.000 0.194 124 E C 0.276 176.877 176.600 0.002 0.000 0.994 124 E CA 0.727 57.127 56.400 -0.000 0.000 0.801 124 E CB -0.590 29.110 29.700 0.000 0.000 0.743 124 E HN 0.037 nan 8.360 nan 0.000 0.453 125 V N 1.594 121.509 119.914 0.002 0.000 2.383 125 V HA 0.466 4.587 4.120 0.002 0.000 0.275 125 V C 0.483 176.578 176.094 0.002 0.000 1.036 125 V CA -0.239 62.064 62.300 0.005 0.000 0.889 125 V CB 1.179 33.007 31.823 0.008 0.000 0.985 125 V HN 0.295 nan 8.190 nan 0.000 0.459 126 G N 2.968 111.769 108.800 0.002 0.000 2.887 126 G HA2 0.695 4.656 3.960 0.002 0.000 0.277 126 G HA3 0.695 4.656 3.960 0.002 0.000 0.277 126 G C -0.095 174.805 174.900 0.000 0.000 1.346 126 G CA -0.408 44.691 45.100 -0.001 0.000 1.058 126 G HN 1.003 nan 8.290 nan 0.000 0.535 127 A N -1.588 121.231 122.820 -0.002 0.000 2.565 127 A HA 0.488 4.808 4.320 0.002 0.000 0.237 127 A C 1.550 179.133 177.584 -0.002 0.000 1.053 127 A CA 1.543 53.581 52.037 0.002 0.000 0.755 127 A CB -0.501 18.498 19.000 -0.003 0.000 0.980 127 A HN 2.593 nan 8.150 nan 0.000 0.506 128 G N 1.595 110.395 108.800 0.001 0.000 2.194 128 G HA2 -0.192 3.769 3.960 0.002 0.000 0.236 128 G HA3 -0.192 3.769 3.960 0.002 0.000 0.236 128 G C 0.512 175.389 174.900 -0.039 0.000 0.987 128 G CA 0.346 45.438 45.100 -0.014 0.000 0.635 128 G HN 1.196 nan 8.290 nan 0.000 0.520 129 S N 0.231 115.915 115.700 -0.027 0.000 2.617 129 S HA 0.737 5.208 4.470 0.002 0.000 0.269 129 S C 0.317 174.876 174.600 -0.068 0.000 1.292 129 S CA -0.281 57.895 58.200 -0.040 0.000 1.010 129 S CB 1.343 64.538 63.200 -0.008 0.000 0.944 129 S HN 0.422 nan 8.310 nan 0.000 0.536 130 L N 1.857 123.022 121.223 -0.097 0.000 2.334 130 L HA 0.683 5.024 4.340 0.002 0.000 0.276 130 L C -1.062 175.772 176.870 -0.060 0.000 1.014 130 L CA -0.821 53.925 54.840 -0.157 0.000 0.815 130 L CB 1.690 43.567 42.059 -0.303 0.000 1.268 130 L HN 0.307 nan 8.230 nan 0.000 0.428 131 V N 1.689 121.570 119.914 -0.054 0.000 2.577 131 V HA 0.519 4.640 4.120 0.002 0.000 0.303 131 V C -0.011 176.071 176.094 -0.021 0.000 1.042 131 V CA -0.677 61.617 62.300 -0.011 0.000 0.872 131 V CB 1.884 33.720 31.823 0.021 0.000 0.998 131 V HN 0.842 nan 8.190 nan 0.000 0.423 132 A N 6.171 128.978 122.820 -0.023 0.000 2.279 132 A HA 0.709 5.030 4.320 0.002 0.000 0.306 132 A C -0.196 177.354 177.584 -0.058 0.000 1.300 132 A CA -0.351 51.660 52.037 -0.043 0.000 0.925 132 A CB -0.112 18.866 19.000 -0.037 0.000 1.152 132 A HN 0.842 nan 8.150 nan 0.000 0.544 133 L N 2.710 123.879 121.223 -0.090 0.000 2.453 133 L HA 0.168 4.509 4.340 0.002 0.000 0.272 133 L C 1.420 178.092 176.870 -0.330 0.000 1.182 133 L CA -0.003 54.711 54.840 -0.209 0.000 0.858 133 L CB 0.582 42.463 42.059 -0.297 0.000 1.120 133 L HN 0.939 nan 8.230 nan 0.000 0.474 134 K N -0.494 119.711 120.400 -0.326 0.000 2.402 134 K HA 0.355 4.676 4.320 0.002 0.000 0.204 134 K C -0.330 176.123 176.600 -0.246 0.000 1.056 134 K CA -0.311 55.850 56.287 -0.209 0.000 1.069 134 K CB 0.801 33.255 32.500 -0.076 0.000 0.888 134 K HN 0.539 nan 8.250 nan 0.000 0.546 135 D N 0.124 120.213 120.400 -0.518 0.000 2.913 135 D HA 0.094 4.735 4.640 0.002 0.000 0.293 135 D C -1.764 174.416 176.300 -0.199 0.000 1.238 135 D CA -0.503 53.341 54.000 -0.259 0.000 0.738 135 D CB 0.980 41.732 40.800 -0.080 0.000 1.254 135 D HN 0.300 nan 8.370 nan 0.000 0.429 136 H N -0.778 118.339 119.070 0.077 0.000 3.008 136 H HA 0.659 5.216 4.556 0.001 0.000 0.354 136 H C -0.986 174.422 175.328 0.133 0.000 1.252 136 H CA -0.937 55.204 56.048 0.156 0.000 1.117 136 H CB 1.271 31.230 29.762 0.328 0.000 1.857 136 H HN 0.277 nan 8.280 nan 0.000 0.547 137 I N 2.671 123.467 120.570 0.377 0.000 2.420 137 I HA 0.080 4.251 4.170 0.002 0.000 0.282 137 I C -0.266 176.003 176.117 0.253 0.000 1.019 137 I CA -0.668 60.780 61.300 0.247 0.000 1.130 137 I CB 1.260 39.319 38.000 0.098 0.000 1.262 137 I HN 0.478 nan 8.210 nan 0.000 0.454 138 N N 3.743 122.609 118.700 0.277 0.000 2.497 138 N HA 0.167 4.908 4.740 0.002 0.000 0.268 138 N C 0.376 175.916 175.510 0.051 0.000 1.171 138 N CA 0.609 53.735 53.050 0.126 0.000 0.948 138 N CB 1.095 39.637 38.487 0.092 0.000 1.069 138 N HN 0.497 nan 8.380 nan 0.000 0.460 139 T N 2.336 116.898 114.554 0.013 0.000 2.975 139 T HA 0.220 4.570 4.350 0.002 0.000 0.261 139 T C 0.495 175.135 174.700 -0.100 0.000 0.984 139 T CA -0.147 61.949 62.100 -0.007 0.000 0.911 139 T CB 0.044 68.945 68.868 0.055 0.000 1.127 139 T HN 0.473 nan 8.240 nan 0.000 0.514 140 M N 3.311 122.804 119.600 -0.178 0.000 2.245 140 M HA 0.230 4.711 4.480 0.002 0.000 0.330 140 M C -2.193 173.901 176.300 -0.344 0.000 1.098 140 M CA -1.565 53.493 55.300 -0.402 0.000 1.172 140 M CB -0.051 32.194 32.600 -0.592 0.000 1.467 140 M HN -0.148 nan 8.290 nan 0.000 0.454 141 P HA 0.214 nan 4.420 nan 0.000 0.276 141 P C 0.220 177.431 177.300 -0.149 0.000 1.253 141 P CA 0.514 63.502 63.100 -0.186 0.000 0.766 141 P CB 0.416 32.065 31.700 -0.085 0.000 0.845 142 G N 3.055 111.806 108.800 -0.082 0.000 2.725 142 G HA2 -0.006 3.955 3.960 0.002 0.000 0.220 142 G HA3 -0.006 3.955 3.960 0.002 0.000 0.220 142 G C -0.530 174.338 174.900 -0.052 0.000 1.357 142 G CA -0.125 44.949 45.100 -0.045 0.000 0.866 142 G HN 0.896 nan 8.290 nan 0.000 0.548 143 T N -2.986 111.555 114.554 -0.021 0.000 2.864 143 T HA 0.749 5.100 4.350 0.002 0.000 0.299 143 T C -1.834 172.864 174.700 -0.002 0.000 1.166 143 T CA -0.575 61.519 62.100 -0.009 0.000 1.007 143 T CB 2.424 71.301 68.868 0.016 0.000 1.219 143 T HN 0.365 nan 8.240 nan 0.000 0.506 144 P HA 0.016 nan 4.420 nan 0.000 0.216 144 P C 1.149 178.417 177.300 -0.053 0.000 1.150 144 P CA 0.992 64.078 63.100 -0.025 0.000 0.837 144 P CB -0.050 31.631 31.700 -0.032 0.000 0.786 145 M N -1.853 117.723 119.600 -0.041 0.000 2.561 145 M HA 0.031 4.512 4.480 0.002 0.000 0.238 145 M C 0.015 176.273 176.300 -0.070 0.000 1.131 145 M CA -0.157 55.065 55.300 -0.131 0.000 1.046 145 M CB -0.731 31.755 32.600 -0.190 0.000 1.532 145 M HN -0.357 nan 8.290 nan 0.000 0.497 146 V N 1.430 121.331 119.914 -0.022 0.000 2.557 146 V HA 0.401 4.522 4.120 0.002 0.000 0.301 146 V C 1.029 177.116 176.094 -0.012 0.000 1.026 146 V CA 0.772 63.067 62.300 -0.008 0.000 1.137 146 V CB -1.044 30.783 31.823 0.006 0.000 0.917 146 V HN 0.690 nan 8.190 nan 0.000 0.484 147 G N 3.878 112.672 108.800 -0.008 0.000 2.331 147 G HA2 -0.028 3.933 3.960 0.002 0.000 0.402 147 G HA3 -0.028 3.933 3.960 0.002 0.000 0.402 147 G C -0.931 173.977 174.900 0.014 0.000 1.275 147 G CA -1.064 44.042 45.100 0.009 0.000 1.003 147 G HN 0.654 nan 8.290 nan 0.000 0.500 148 L N 0.710 121.974 121.223 0.068 0.000 2.514 148 L HA 0.186 4.527 4.340 0.002 0.000 0.280 148 L C 0.966 177.874 176.870 0.063 0.000 1.223 148 L CA -0.256 54.656 54.840 0.120 0.000 0.864 148 L CB 0.412 42.640 42.059 0.281 0.000 1.118 148 L HN 0.664 nan 8.230 nan 0.000 0.494 149 N N 1.141 119.823 118.700 -0.029 0.000 2.518 149 N HA 0.025 4.766 4.740 0.002 0.000 0.283 149 N C -0.597 174.707 175.510 -0.342 0.000 1.119 149 N CA -0.384 52.579 53.050 -0.146 0.000 0.983 149 N CB 0.843 39.253 38.487 -0.129 0.000 1.139 149 N HN 0.419 nan 8.380 nan 0.000 0.465 150 D N 2.351 122.518 120.400 -0.387 0.000 2.494 150 D HA 0.086 4.727 4.640 0.002 0.000 0.217 150 D C 0.043 176.141 176.300 -0.338 0.000 1.153 150 D CA -0.235 53.370 54.000 -0.659 0.000 0.954 150 D CB 0.113 40.689 40.800 -0.373 0.000 1.034 150 D HN 0.532 nan 8.370 nan 0.000 0.518 151 D N 2.461 122.656 120.400 -0.341 0.000 2.244 151 D HA -0.242 4.399 4.640 0.002 0.000 0.197 151 D C 1.681 177.830 176.300 -0.250 0.000 1.006 151 D CA 0.925 54.796 54.000 -0.216 0.000 0.888 151 D CB 0.240 40.942 40.800 -0.163 0.000 0.912 151 D HN 0.516 nan 8.370 nan 0.000 0.452 152 R N -0.614 119.675 120.500 -0.352 0.000 2.105 152 R HA -0.124 4.217 4.340 0.002 0.000 0.239 152 R C 2.101 178.021 176.300 -0.634 0.000 1.135 152 R CA 1.108 56.896 56.100 -0.520 0.000 0.967 152 R CB -0.207 29.653 30.300 -0.734 0.000 0.861 152 R HN 0.253 nan 8.270 nan 0.000 0.442 153 F N -1.214 118.593 119.950 -0.238 0.000 2.500 153 F HA 0.306 4.834 4.527 0.002 0.000 0.285 153 F C 1.361 176.877 175.800 -0.473 0.000 1.088 153 F CA 0.505 58.336 58.000 -0.280 0.000 1.432 153 F CB 0.311 39.175 39.000 -0.226 0.000 1.131 153 F HN 0.032 nan 8.300 nan 0.000 0.582 154 G N -0.862 107.695 108.800 -0.404 0.000 2.682 154 G HA2 0.473 4.434 3.960 0.002 0.000 0.303 154 G HA3 0.473 4.434 3.960 0.002 0.000 0.303 154 G C -1.435 173.330 174.900 -0.226 0.000 1.341 154 G CA -0.719 43.951 45.100 -0.717 0.000 0.784 154 G HN -0.062 nan 8.290 nan 0.000 0.497 155 E N -0.816 119.317 120.200 -0.112 0.000 2.254 155 E HA 0.364 4.715 4.350 0.002 0.000 0.261 155 E C 1.140 177.803 176.600 0.105 0.000 1.051 155 E CA -0.851 55.567 56.400 0.030 0.000 0.902 155 E CB 2.181 31.919 29.700 0.063 0.000 1.168 155 E HN 0.438 nan 8.360 nan 0.000 0.423 156 R N 0.792 121.258 120.500 -0.057 0.000 2.083 156 R HA -0.088 4.253 4.340 0.002 0.000 0.237 156 R C -0.185 175.919 176.300 -0.326 0.000 1.137 156 R CA 1.691 57.598 56.100 -0.322 0.000 0.951 156 R CB -0.104 29.822 30.300 -0.624 0.000 0.851 156 R HN 0.328 nan 8.270 nan 0.000 0.434 157 F N 0.220 120.309 119.950 0.230 0.000 2.495 157 F HA 0.422 4.949 4.527 0.001 0.000 0.327 157 F C -0.604 175.413 175.800 0.362 0.000 1.103 157 F CA -1.283 56.860 58.000 0.237 0.000 0.949 157 F CB 1.661 40.717 39.000 0.092 0.000 1.142 157 F HN -0.001 nan 8.300 nan 0.000 0.457 158 F N -0.756 119.340 119.950 0.242 0.000 2.601 158 F HA 0.683 5.210 4.527 0.001 0.000 0.309 158 F C -0.525 175.341 175.800 0.110 0.000 1.089 158 F CA -1.268 56.823 58.000 0.152 0.000 0.940 158 F CB 1.435 40.523 39.000 0.147 0.000 1.273 158 F HN 0.347 nan 8.300 nan 0.000 0.450 159 S N 2.024 117.809 115.700 0.141 0.000 2.545 159 S HA 0.447 4.918 4.470 0.002 0.000 0.275 159 S C 0.235 174.857 174.600 0.036 0.000 1.299 159 S CA -0.702 57.512 58.200 0.022 0.000 1.048 159 S CB 0.718 63.942 63.200 0.040 0.000 0.938 159 S HN 0.787 nan 8.310 nan 0.000 0.496 160 L N 3.547 124.748 121.223 -0.037 0.000 2.653 160 L HA 0.322 4.663 4.340 0.002 0.000 0.231 160 L C 1.073 177.942 176.870 -0.002 0.000 1.153 160 L CA -0.348 54.486 54.840 -0.009 0.000 0.933 160 L CB -0.469 41.556 42.059 -0.058 0.000 1.175 160 L HN 0.719 nan 8.230 nan 0.000 0.473 161 A N 0.409 123.231 122.820 0.004 0.000 2.488 161 A HA 0.070 4.391 4.320 0.002 0.000 0.249 161 A C 1.008 178.605 177.584 0.023 0.000 1.083 161 A CA 0.204 52.246 52.037 0.008 0.000 0.768 161 A CB -0.112 18.891 19.000 0.005 0.000 1.017 161 A HN 0.569 nan 8.150 nan 0.000 0.496 162 N N 0.162 118.883 118.700 0.034 0.000 2.735 162 N HA -0.232 4.509 4.740 0.002 0.000 0.248 162 N C 0.891 176.424 175.510 0.039 0.000 1.083 162 N CA 1.594 54.671 53.050 0.046 0.000 0.703 162 N CB -1.197 37.306 38.487 0.026 0.000 1.005 162 N HN 1.007 nan 8.380 nan 0.000 0.550 163 A N -0.716 122.124 122.820 0.033 0.000 1.883 163 A HA -0.094 4.227 4.320 0.002 0.000 0.217 163 A C 0.574 178.019 177.584 -0.232 0.000 1.186 163 A CA 1.419 53.397 52.037 -0.098 0.000 0.624 163 A CB -0.381 18.531 19.000 -0.147 0.000 0.822 163 A HN 0.443 nan 8.150 nan 0.000 0.444 164 Y N 1.136 121.449 120.300 0.021 0.000 2.691 164 Y HA 0.342 4.893 4.550 0.002 0.000 0.338 164 Y C 0.058 175.968 175.900 0.016 0.000 1.148 164 Y CA -1.654 56.450 58.100 0.007 0.000 1.430 164 Y CB -0.603 37.855 38.460 -0.004 0.000 1.303 164 Y HN 0.260 nan 8.280 nan 0.000 0.499 165 D N 2.025 122.484 120.400 0.098 0.000 3.264 165 D HA -0.138 4.503 4.640 0.002 0.000 0.213 165 D C 1.138 177.496 176.300 0.097 0.000 1.112 165 D CA 0.787 54.845 54.000 0.095 0.000 0.777 165 D CB 0.847 41.744 40.800 0.161 0.000 1.156 165 D HN 0.663 nan 8.370 nan 0.000 0.556 166 A N 4.110 126.963 122.820 0.055 0.000 1.969 166 A HA -0.163 4.158 4.320 0.002 0.000 0.218 166 A C 1.982 179.587 177.584 0.035 0.000 1.169 166 A CA 1.534 53.598 52.037 0.045 0.000 0.635 166 A CB -0.326 18.690 19.000 0.026 0.000 0.810 166 A HN 0.772 nan 8.150 nan 0.000 0.445 167 E N -1.236 118.957 120.200 -0.011 0.000 2.046 167 E HA -0.177 4.174 4.350 0.002 0.000 0.190 167 E C 1.712 178.340 176.600 0.047 0.000 0.982 167 E CA 1.023 57.399 56.400 -0.041 0.000 0.800 167 E CB -0.273 29.330 29.700 -0.161 0.000 0.756 167 E HN 0.774 nan 8.360 nan 0.000 0.449 168 Y N 0.289 120.646 120.300 0.096 0.000 2.274 168 Y HA -0.132 4.419 4.550 0.001 0.000 0.290 168 Y C 2.610 178.582 175.900 0.120 0.000 1.145 168 Y CA 0.753 58.960 58.100 0.179 0.000 1.203 168 Y CB 0.108 38.660 38.460 0.154 0.000 0.984 168 Y HN -0.003 nan 8.280 nan 0.000 0.533 169 R N -0.214 120.403 120.500 0.195 0.000 2.120 169 R HA -0.174 4.167 4.340 0.002 0.000 0.234 169 R C 2.461 178.822 176.300 0.101 0.000 1.123 169 R CA 0.960 57.116 56.100 0.093 0.000 0.975 169 R CB -0.409 29.927 30.300 0.060 0.000 0.866 169 R HN 0.301 nan 8.270 nan 0.000 0.446 170 A N 0.756 123.642 122.820 0.110 0.000 1.933 170 A HA -0.139 4.181 4.320 0.002 0.000 0.218 170 A C 1.987 179.645 177.584 0.123 0.000 1.175 170 A CA 1.080 53.170 52.037 0.088 0.000 0.628 170 A CB -0.284 18.754 19.000 0.064 0.000 0.814 170 A HN 0.128 nan 8.150 nan 0.000 0.444 171 L N -1.096 120.252 121.223 0.208 0.000 2.141 171 L HA -0.078 4.263 4.340 0.002 0.000 0.209 171 L C 2.268 179.302 176.870 0.274 0.000 1.094 171 L CA 0.984 55.978 54.840 0.257 0.000 0.763 171 L CB -0.595 41.702 42.059 0.395 0.000 0.908 171 L HN 0.288 nan 8.230 nan 0.000 0.437 172 L N -1.034 120.342 121.223 0.255 0.000 2.046 172 L HA -0.211 4.129 4.340 0.002 0.000 0.208 172 L C 2.583 179.511 176.870 0.095 0.000 1.077 172 L CA 1.598 56.541 54.840 0.172 0.000 0.747 172 L CB -0.829 41.253 42.059 0.038 0.000 0.896 172 L HN 0.326 nan 8.230 nan 0.000 0.432 173 Q N -0.321 119.518 119.800 0.065 0.000 2.050 173 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 173 Q C 2.257 178.252 176.000 -0.008 0.000 0.980 173 Q CA 1.484 57.296 55.803 0.015 0.000 0.840 173 Q CB -0.308 28.441 28.738 0.018 0.000 0.898 173 Q HN 0.507 nan 8.270 nan 0.000 0.424 174 K N 0.061 120.478 120.400 0.028 0.000 2.001 174 K HA -0.135 4.186 4.320 0.002 0.000 0.214 174 K C 2.210 178.803 176.600 -0.011 0.000 1.050 174 K CA 1.643 57.937 56.287 0.013 0.000 0.934 174 K CB -0.405 32.119 32.500 0.041 0.000 0.718 174 K HN 0.006 nan 8.250 nan 0.000 0.443 175 V N 1.458 121.394 119.914 0.036 0.000 2.370 175 V HA -0.327 3.794 4.120 0.002 0.000 0.252 175 V C 2.374 178.387 176.094 -0.135 0.000 1.068 175 V CA 2.157 64.472 62.300 0.026 0.000 1.061 175 V CB -0.854 31.059 31.823 0.150 0.000 0.656 175 V HN 0.428 nan 8.190 nan 0.000 0.455 176 A N -0.613 122.065 122.820 -0.237 0.000 1.898 176 A HA -0.193 4.128 4.320 0.002 0.000 0.216 176 A C 2.308 179.587 177.584 -0.510 0.000 1.181 176 A CA 1.789 53.441 52.037 -0.642 0.000 0.620 176 A CB -0.376 18.338 19.000 -0.476 0.000 0.819 176 A HN 0.545 nan 8.150 nan 0.000 0.442 177 K N -0.224 120.031 120.400 -0.242 0.000 2.002 177 K HA -0.162 4.158 4.320 0.002 0.000 0.209 177 K C 1.944 178.464 176.600 -0.134 0.000 1.048 177 K CA 1.674 57.869 56.287 -0.153 0.000 0.930 177 K CB -0.247 32.206 32.500 -0.078 0.000 0.714 177 K HN 0.575 nan 8.250 nan 0.000 0.438 178 E N 0.609 120.746 120.200 -0.105 0.000 2.219 178 E HA -0.195 4.156 4.350 0.002 0.000 0.198 178 E C 1.260 177.826 176.600 -0.057 0.000 0.998 178 E CA 1.042 57.407 56.400 -0.059 0.000 0.818 178 E CB 0.100 29.784 29.700 -0.026 0.000 0.741 178 E HN 0.327 nan 8.360 nan 0.000 0.477 179 E N -0.604 119.520 120.200 -0.126 0.000 2.481 179 E HA 0.103 4.454 4.350 0.002 0.000 0.198 179 E C 0.479 177.082 176.600 0.005 0.000 1.027 179 E CA 0.329 56.705 56.400 -0.040 0.000 0.900 179 E CB 1.052 30.771 29.700 0.031 0.000 0.993 179 E HN 0.258 nan 8.360 nan 0.000 0.482 180 G N 2.682 111.434 108.800 -0.079 0.000 2.385 180 G HA2 -0.241 3.720 3.960 0.002 0.000 0.294 180 G HA3 -0.241 3.720 3.960 0.002 0.000 0.294 180 G C -0.333 174.640 174.900 0.122 0.000 1.070 180 G CA 0.655 45.759 45.100 0.007 0.000 1.172 180 G HN 0.278 nan 8.290 nan 0.000 0.516 181 F N -1.636 118.324 119.950 0.017 0.000 2.690 181 F HA 0.737 5.265 4.527 0.001 0.000 0.311 181 F C -3.027 172.777 175.800 0.005 0.000 1.111 181 F CA -3.289 54.717 58.000 0.010 0.000 1.003 181 F CB 0.395 39.400 39.000 0.009 0.000 1.283 181 F HN 0.060 nan 8.300 nan 0.000 0.442 182 P HA 0.437 nan 4.420 nan 0.000 0.275 182 P C -1.138 176.314 177.300 0.253 0.000 1.227 182 P CA -0.220 62.981 63.100 0.169 0.000 0.781 182 P CB 1.365 33.132 31.700 0.112 0.000 0.906 183 L N 2.604 123.897 121.223 0.116 0.000 2.470 183 L HA 0.300 4.641 4.340 0.002 0.000 0.253 183 L C 0.012 176.910 176.870 0.047 0.000 1.163 183 L CA -0.277 54.628 54.840 0.109 0.000 0.932 183 L CB 0.308 42.420 42.059 0.089 0.000 1.213 183 L HN 0.369 nan 8.230 nan 0.000 0.485 184 T N 1.319 115.898 114.554 0.042 0.000 2.926 184 T HA 0.297 4.648 4.350 0.002 0.000 0.307 184 T C 0.057 174.762 174.700 0.010 0.000 1.059 184 T CA -0.083 62.030 62.100 0.021 0.000 1.122 184 T CB 0.410 69.290 68.868 0.020 0.000 0.972 184 T HN 0.629 nan 8.240 nan 0.000 0.545 185 E N 1.905 122.106 120.200 0.001 0.000 2.179 185 E HA 0.608 4.959 4.350 0.002 0.000 0.275 185 E C 0.034 176.624 176.600 -0.017 0.000 0.945 185 E CA -1.085 55.307 56.400 -0.012 0.000 0.792 185 E CB 1.839 31.530 29.700 -0.015 0.000 1.125 185 E HN 0.884 nan 8.360 nan 0.000 0.397 186 G N 0.712 109.496 108.800 -0.026 0.000 2.695 186 G HA2 0.420 4.381 3.960 0.002 0.000 0.290 186 G HA3 0.420 4.381 3.960 0.002 0.000 0.290 186 G C -1.072 173.806 174.900 -0.037 0.000 1.410 186 G CA -0.598 44.490 45.100 -0.021 0.000 0.844 186 G HN 0.311 nan 8.290 nan 0.000 0.478 187 V N 0.881 120.781 119.914 -0.022 0.000 2.461 187 V HA 0.372 4.493 4.120 0.002 0.000 0.275 187 V C -0.399 175.727 176.094 0.054 0.000 1.047 187 V CA -0.305 61.987 62.300 -0.013 0.000 0.955 187 V CB 0.865 32.680 31.823 -0.012 0.000 0.988 187 V HN 0.562 nan 8.190 nan 0.000 0.471 188 F N 6.602 126.518 119.950 -0.058 0.000 2.410 188 F HA 0.658 5.186 4.527 0.001 0.000 0.349 188 F C -0.039 175.806 175.800 0.075 0.000 1.117 188 F CA -0.556 57.450 58.000 0.010 0.000 1.104 188 F CB 1.516 40.520 39.000 0.007 0.000 1.122 188 F HN 0.402 nan 8.300 nan 0.000 0.483 189 V N 5.008 124.613 119.914 -0.515 0.000 2.555 189 V HA 0.702 4.823 4.120 0.002 0.000 0.302 189 V C -0.664 175.106 176.094 -0.539 0.000 1.038 189 V CA -0.194 61.944 62.300 -0.270 0.000 0.887 189 V CB 1.373 33.113 31.823 -0.138 0.000 0.991 189 V HN 0.916 nan 8.190 nan 0.000 0.434 190 S N 5.485 121.131 115.700 -0.090 0.000 2.554 190 S HA 0.672 5.143 4.470 0.002 0.000 0.278 190 S C -0.857 173.813 174.600 0.116 0.000 1.242 190 S CA -0.491 57.755 58.200 0.076 0.000 1.051 190 S CB 1.269 64.612 63.200 0.238 0.000 0.986 190 S HN 1.094 nan 8.310 nan 0.000 0.502 191 Y N 3.270 123.580 120.300 0.016 0.000 2.429 191 Y HA 0.481 5.032 4.550 0.002 0.000 0.342 191 Y C -2.103 173.851 175.900 0.090 0.000 1.004 191 Y CA -2.318 55.800 58.100 0.029 0.000 1.075 191 Y CB 2.025 40.508 38.460 0.037 0.000 1.214 191 Y HN 0.468 nan 8.280 nan 0.000 0.455 192 P HA 0.068 nan 4.420 nan 0.000 0.216 192 P C 0.436 177.797 177.300 0.100 0.000 1.153 192 P CA 1.975 65.022 63.100 -0.089 0.000 0.844 192 P CB 0.361 31.973 31.700 -0.146 0.000 0.787 193 G N 0.903 109.584 108.800 -0.198 0.000 2.642 193 G HA2 -0.185 3.776 3.960 0.002 0.000 0.231 193 G HA3 -0.185 3.776 3.960 0.002 0.000 0.231 193 G C -1.873 172.996 174.900 -0.052 0.000 1.338 193 G CA 0.224 45.303 45.100 -0.036 0.000 0.883 193 G HN 0.187 nan 8.290 nan 0.000 0.570 194 P HA 0.055 nan 4.420 nan 0.000 0.241 194 P C 0.573 177.601 177.300 -0.452 0.000 1.191 194 P CA 0.766 63.572 63.100 -0.490 0.000 0.771 194 P CB -0.323 31.027 31.700 -0.583 0.000 0.929 195 N N 0.283 118.851 118.700 -0.219 0.000 2.424 195 N HA 0.048 4.789 4.740 0.002 0.000 0.257 195 N C -0.351 175.108 175.510 -0.085 0.000 1.250 195 N CA -0.279 52.687 53.050 -0.140 0.000 0.946 195 N CB 0.523 39.021 38.487 0.019 0.000 1.175 195 N HN -0.181 nan 8.380 nan 0.000 0.477 196 F N 0.122 120.130 119.950 0.097 0.000 2.375 196 F HA 0.194 4.722 4.527 0.002 0.000 0.313 196 F C 0.988 176.801 175.800 0.021 0.000 1.176 196 F CA -0.438 57.606 58.000 0.073 0.000 1.142 196 F CB 0.343 39.349 39.000 0.010 0.000 1.275 196 F HN 0.410 nan 8.300 nan 0.000 0.544 197 E N -0.504 119.680 120.200 -0.027 0.000 2.392 197 E HA 0.229 4.580 4.350 0.002 0.000 0.259 197 E C -0.076 176.459 176.600 -0.109 0.000 1.108 197 E CA -0.309 55.850 56.400 -0.401 0.000 0.916 197 E CB 0.126 29.456 29.700 -0.618 0.000 0.989 197 E HN 0.523 nan 8.360 nan 0.000 0.432 198 T N -1.714 112.787 114.554 -0.088 0.000 2.909 198 T HA 0.494 4.845 4.350 0.002 0.000 0.289 198 T C 1.158 175.828 174.700 -0.050 0.000 1.005 198 T CA -0.352 61.732 62.100 -0.025 0.000 1.084 198 T CB 1.541 70.416 68.868 0.012 0.000 0.975 198 T HN 0.418 nan 8.240 nan 0.000 0.509 199 A N 2.679 125.479 122.820 -0.033 0.000 1.903 199 A HA -0.003 4.318 4.320 0.002 0.000 0.219 199 A C 2.681 180.244 177.584 -0.036 0.000 1.191 199 A CA 2.391 54.404 52.037 -0.038 0.000 0.638 199 A CB -1.628 17.356 19.000 -0.026 0.000 0.823 199 A HN 1.394 nan 8.150 nan 0.000 0.451 200 A N -0.444 122.363 122.820 -0.022 0.000 1.892 200 A HA -0.247 4.074 4.320 0.002 0.000 0.218 200 A C 1.931 179.503 177.584 -0.021 0.000 1.188 200 A CA 1.935 53.963 52.037 -0.014 0.000 0.631 200 A CB -0.626 18.374 19.000 -0.000 0.000 0.822 200 A HN 0.683 nan 8.150 nan 0.000 0.447 201 E N -0.592 119.590 120.200 -0.031 0.000 2.106 201 E HA -0.123 4.228 4.350 0.002 0.000 0.192 201 E C 1.876 178.431 176.600 -0.074 0.000 0.984 201 E CA 0.876 57.252 56.400 -0.041 0.000 0.806 201 E CB -0.179 29.486 29.700 -0.058 0.000 0.750 201 E HN 0.528 nan 8.360 nan 0.000 0.458 202 I N 1.039 121.551 120.570 -0.096 0.000 2.179 202 I HA -0.252 3.919 4.170 0.002 0.000 0.242 202 I C 2.316 178.397 176.117 -0.061 0.000 1.088 202 I CA 1.422 62.665 61.300 -0.095 0.000 1.357 202 I CB -0.865 37.081 38.000 -0.091 0.000 1.051 202 I HN 0.089 nan 8.210 nan 0.000 0.409 203 R N -0.104 120.369 120.500 -0.045 0.000 2.105 203 R HA -0.187 4.154 4.340 0.002 0.000 0.239 203 R C 2.285 178.569 176.300 -0.026 0.000 1.135 203 R CA 1.361 57.442 56.100 -0.031 0.000 0.967 203 R CB -0.322 29.964 30.300 -0.023 0.000 0.861 203 R HN 0.315 nan 8.270 nan 0.000 0.442 204 M N 0.224 119.809 119.600 -0.024 0.000 2.213 204 M HA -0.179 4.302 4.480 0.002 0.000 0.263 204 M C 1.726 178.015 176.300 -0.018 0.000 1.062 204 M CA 1.773 57.064 55.300 -0.014 0.000 1.105 204 M CB -0.103 32.495 32.600 -0.003 0.000 1.385 204 M HN 0.204 nan 8.290 nan 0.000 0.417 205 M N -0.403 119.177 119.600 -0.033 0.000 2.254 205 M HA -0.185 4.296 4.480 0.002 0.000 0.265 205 M C 2.008 178.286 176.300 -0.037 0.000 1.066 205 M CA 1.408 56.684 55.300 -0.039 0.000 1.123 205 M CB -0.446 32.114 32.600 -0.068 0.000 1.388 205 M HN 0.364 nan 8.290 nan 0.000 0.425 206 Q N 0.570 120.349 119.800 -0.036 0.000 2.079 206 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 206 Q C 2.045 178.032 176.000 -0.021 0.000 0.974 206 Q CA 1.216 57.002 55.803 -0.029 0.000 0.840 206 Q CB -0.096 28.626 28.738 -0.028 0.000 0.898 206 Q HN 0.557 nan 8.270 nan 0.000 0.430 207 I N 0.169 120.728 120.570 -0.018 0.000 2.226 207 I HA -0.245 3.925 4.170 0.002 0.000 0.245 207 I C 1.916 178.026 176.117 -0.011 0.000 1.100 207 I CA 0.746 62.038 61.300 -0.013 0.000 1.374 207 I CB -0.188 37.806 38.000 -0.010 0.000 1.057 207 I HN 0.181 nan 8.210 nan 0.000 0.413 208 I N 0.941 121.505 120.570 -0.011 0.000 2.700 208 I HA -0.121 4.050 4.170 0.002 0.000 0.261 208 I C 1.508 177.619 176.117 -0.009 0.000 1.219 208 I CA 1.040 62.336 61.300 -0.007 0.000 1.463 208 I CB -0.772 37.226 38.000 -0.004 0.000 1.092 208 I HN 0.430 nan 8.210 nan 0.000 0.452 209 G N -0.260 108.532 108.800 -0.014 0.000 2.173 209 G HA2 -0.088 3.873 3.960 0.002 0.000 0.174 209 G HA3 -0.088 3.873 3.960 0.002 0.000 0.174 209 G C 0.510 175.399 174.900 -0.018 0.000 1.025 209 G CA -0.232 44.859 45.100 -0.015 0.000 0.706 209 G HN 0.736 nan 8.290 nan 0.000 0.499 210 G N -1.128 107.657 108.800 -0.026 0.000 2.437 210 G HA2 0.589 4.550 3.960 0.002 0.000 0.319 210 G HA3 0.589 4.550 3.960 0.002 0.000 0.319 210 G C 0.213 175.091 174.900 -0.037 0.000 1.158 210 G CA 0.144 45.222 45.100 -0.037 0.000 0.899 210 G HN 0.046 nan 8.290 nan 0.000 0.502 211 D N -0.918 119.462 120.400 -0.034 0.000 2.469 211 D HA 0.110 4.751 4.640 0.002 0.000 0.240 211 D C 0.323 176.609 176.300 -0.023 0.000 1.087 211 D CA 0.610 54.596 54.000 -0.022 0.000 0.876 211 D CB 1.487 42.282 40.800 -0.008 0.000 1.160 211 D HN 0.146 nan 8.370 nan 0.000 0.497 212 V N 1.345 121.237 119.914 -0.038 0.000 2.841 212 V HA 0.420 4.541 4.120 0.002 0.000 0.310 212 V C -0.659 175.287 176.094 -0.247 0.000 1.090 212 V CA -0.985 61.292 62.300 -0.038 0.000 0.930 212 V CB 3.075 34.967 31.823 0.115 0.000 1.014 212 V HN -0.142 nan 8.190 nan 0.000 0.425 213 V N 3.175 122.954 119.914 -0.225 0.000 2.604 213 V HA 1.048 5.169 4.120 0.002 0.000 0.305 213 V C 0.093 176.060 176.094 -0.212 0.000 1.043 213 V CA 0.631 62.707 62.300 -0.372 0.000 0.888 213 V CB 1.548 33.255 31.823 -0.193 0.000 0.995 213 V HN 1.177 nan 8.190 nan 0.000 0.429 214 G N 4.373 113.000 108.800 -0.289 0.000 2.687 214 G HA2 0.476 4.437 3.960 0.002 0.000 0.291 214 G HA3 0.476 4.437 3.960 0.002 0.000 0.291 214 G C -0.555 174.598 174.900 0.423 0.000 1.420 214 G CA -0.646 44.645 45.100 0.317 0.000 0.796 214 G HN 0.678 nan 8.290 nan 0.000 0.485 215 M N 0.995 120.893 119.600 0.496 0.000 2.475 215 M HA 0.245 4.726 4.480 0.002 0.000 0.283 215 M C 0.851 177.414 176.300 0.439 0.000 1.165 215 M CA -0.060 55.525 55.300 0.475 0.000 0.976 215 M CB 0.348 33.262 32.600 0.523 0.000 1.428 215 M HN 0.597 nan 8.290 nan 0.000 0.495 216 S N -2.218 113.723 115.700 0.402 0.000 4.205 216 S HA 0.635 5.106 4.470 0.002 0.000 0.268 216 S C 0.963 175.570 174.600 0.013 0.000 1.082 216 S CA -0.145 58.139 58.200 0.139 0.000 1.431 216 S CB 1.419 64.615 63.200 -0.007 0.000 1.370 216 S HN 0.007 nan 8.310 nan 0.000 0.740 217 V N -0.180 119.647 119.914 -0.144 0.000 0.620 217 V HA -0.377 3.744 4.120 0.002 0.000 0.092 217 V C 2.060 178.041 176.094 -0.187 0.000 1.598 217 V CA 2.084 64.224 62.300 -0.268 0.000 3.316 217 V CB -2.484 28.881 31.823 -0.762 0.000 0.589 217 V HN 0.787 nan 8.190 nan 0.000 0.601 218 V N 1.463 121.267 119.914 -0.184 0.000 2.236 218 V HA -0.301 3.820 4.120 0.002 0.000 0.255 218 V C 0.334 176.336 176.094 -0.154 0.000 1.068 218 V CA 3.485 65.631 62.300 -0.256 0.000 1.044 218 V CB -2.003 29.687 31.823 -0.222 0.000 0.653 218 V HN 0.567 nan 8.190 nan 0.000 0.448 219 P HA -0.161 nan 4.420 nan 0.000 0.214 219 P C 1.589 178.840 177.300 -0.081 0.000 1.163 219 P CA 1.697 64.751 63.100 -0.077 0.000 0.889 219 P CB -0.052 31.607 31.700 -0.069 0.000 0.790 220 E N -0.659 119.484 120.200 -0.095 0.000 2.023 220 E HA -0.151 4.200 4.350 0.002 0.000 0.196 220 E C 2.071 178.631 176.600 -0.067 0.000 1.003 220 E CA 1.251 57.599 56.400 -0.087 0.000 0.809 220 E CB -1.531 28.127 29.700 -0.070 0.000 0.755 220 E HN -0.034 nan 8.360 nan 0.000 0.449 221 V N 1.154 121.023 119.914 -0.075 0.000 2.282 221 V HA -0.291 3.830 4.120 0.002 0.000 0.249 221 V C 2.248 178.341 176.094 -0.003 0.000 1.057 221 V CA 1.955 64.206 62.300 -0.083 0.000 1.032 221 V CB -0.547 31.200 31.823 -0.127 0.000 0.645 221 V HN 0.275 nan 8.190 nan 0.000 0.447 222 I N -0.175 120.428 120.570 0.055 0.000 2.286 222 I HA -0.206 3.964 4.170 0.002 0.000 0.248 222 I C 2.508 178.728 176.117 0.172 0.000 1.115 222 I CA 1.489 62.906 61.300 0.195 0.000 1.392 222 I CB -0.416 37.700 38.000 0.192 0.000 1.065 222 I HN 0.256 nan 8.210 nan 0.000 0.418 223 S N 0.728 116.447 115.700 0.032 0.000 2.368 223 S HA -0.102 4.369 4.470 0.002 0.000 0.224 223 S C 2.292 176.860 174.600 -0.053 0.000 1.029 223 S CA 1.203 59.378 58.200 -0.041 0.000 0.988 223 S CB -0.272 62.862 63.200 -0.109 0.000 0.838 223 S HN 0.535 nan 8.310 nan 0.000 0.462 224 A N 2.498 125.295 122.820 -0.039 0.000 1.858 224 A HA -0.131 4.190 4.320 0.002 0.000 0.216 224 A C 2.148 179.709 177.584 -0.039 0.000 1.190 224 A CA 1.215 53.228 52.037 -0.040 0.000 0.617 224 A CB -0.446 18.533 19.000 -0.034 0.000 0.827 224 A HN 0.249 nan 8.150 nan 0.000 0.443 225 R N -0.583 119.926 120.500 0.014 0.000 2.096 225 R HA -0.144 4.196 4.340 0.002 0.000 0.235 225 R C 2.122 178.385 176.300 -0.062 0.000 1.127 225 R CA 1.567 57.705 56.100 0.064 0.000 0.968 225 R CB -1.391 29.047 30.300 0.230 0.000 0.861 225 R HN 0.883 nan 8.270 nan 0.000 0.440 226 H N 0.573 119.383 119.070 -0.432 0.000 2.352 226 H HA -0.123 4.434 4.556 0.001 0.000 0.299 226 H C 1.251 176.307 175.328 -0.452 0.000 1.097 226 H CA 1.957 57.408 56.048 -0.995 0.000 1.311 226 H CB 0.194 29.284 29.762 -1.121 0.000 1.377 226 H HN 0.347 nan 8.280 nan 0.000 0.504 227 C N 0.881 119.924 119.300 -0.429 0.000 2.559 227 C HA 0.221 4.682 4.460 0.002 0.000 0.300 227 C C 0.315 175.206 174.990 -0.166 0.000 1.288 227 C CA 0.076 58.907 59.018 -0.312 0.000 1.699 227 C CB -1.614 26.053 27.740 -0.122 0.000 1.819 227 C HN 0.651 nan 8.230 nan 0.000 0.600 228 D N 0.186 120.494 120.400 -0.153 0.000 2.956 228 D HA -0.191 4.450 4.640 0.002 0.000 0.240 228 D C -0.580 175.701 176.300 -0.031 0.000 1.141 228 D CA 0.636 54.594 54.000 -0.071 0.000 0.820 228 D CB -1.075 39.684 40.800 -0.068 0.000 0.988 228 D HN 0.771 nan 8.370 nan 0.000 0.417 229 L N 2.053 123.263 121.223 -0.021 0.000 2.372 229 L HA 0.361 4.702 4.340 0.002 0.000 0.273 229 L C 0.225 177.098 176.870 0.005 0.000 0.989 229 L CA -0.973 53.869 54.840 0.003 0.000 0.841 229 L CB 0.822 42.888 42.059 0.011 0.000 1.225 229 L HN 0.029 nan 8.230 nan 0.000 0.414 230 K N 2.850 123.271 120.400 0.035 0.000 2.527 230 K HA 0.181 4.502 4.320 0.002 0.000 0.278 230 K C -0.715 175.893 176.600 0.013 0.000 0.981 230 K CA 0.031 56.355 56.287 0.061 0.000 1.009 230 K CB 1.169 33.777 32.500 0.180 0.000 0.895 230 K HN 0.338 nan 8.250 nan 0.000 0.493 231 V N 3.111 123.007 119.914 -0.031 0.000 2.715 231 V HA 0.419 4.540 4.120 0.002 0.000 0.310 231 V C -0.540 175.479 176.094 -0.125 0.000 1.054 231 V CA -0.843 61.381 62.300 -0.126 0.000 0.928 231 V CB 2.154 33.827 31.823 -0.249 0.000 1.007 231 V HN 0.438 nan 8.190 nan 0.000 0.437 232 V N 2.923 122.694 119.914 -0.238 0.000 2.668 232 V HA 0.860 4.981 4.120 0.002 0.000 0.304 232 V C -0.303 175.538 176.094 -0.421 0.000 1.071 232 V CA -0.268 61.814 62.300 -0.364 0.000 0.894 232 V CB 1.865 33.264 31.823 -0.707 0.000 1.008 232 V HN 1.065 nan 8.190 nan 0.000 0.425 233 A N 4.707 127.410 122.820 -0.194 0.000 2.414 233 A HA 0.954 5.275 4.320 0.002 0.000 0.306 233 A C -1.441 176.095 177.584 -0.081 0.000 1.054 233 A CA -0.586 51.391 52.037 -0.100 0.000 0.724 233 A CB 2.154 21.222 19.000 0.113 0.000 1.267 233 A HN 0.732 nan 8.150 nan 0.000 0.418 234 V N 1.668 121.615 119.914 0.056 0.000 2.577 234 V HA 0.506 4.626 4.120 0.002 0.000 0.303 234 V C 0.027 176.246 176.094 0.209 0.000 1.042 234 V CA -0.471 61.892 62.300 0.103 0.000 0.872 234 V CB 1.915 33.831 31.823 0.156 0.000 0.998 234 V HN 0.910 nan 8.190 nan 0.000 0.423 235 S N 2.950 118.716 115.700 0.111 0.000 2.578 235 S HA 0.771 5.242 4.470 0.002 0.000 0.283 235 S C 0.154 174.827 174.600 0.122 0.000 1.195 235 S CA -0.376 57.931 58.200 0.179 0.000 1.050 235 S CB 1.701 65.019 63.200 0.198 0.000 1.012 235 S HN 1.038 nan 8.310 nan 0.000 0.511 236 A N 3.564 126.518 122.820 0.222 0.000 2.273 236 A HA 0.512 4.833 4.320 0.002 0.000 0.320 236 A C 0.002 177.667 177.584 0.136 0.000 1.358 236 A CA -0.640 51.494 52.037 0.162 0.000 0.910 236 A CB -0.097 19.099 19.000 0.327 0.000 1.159 236 A HN 0.701 nan 8.150 nan 0.000 0.526 237 I N 3.105 123.721 120.570 0.078 0.000 2.683 237 I HA 0.027 4.198 4.170 0.002 0.000 0.286 237 I C 1.507 177.665 176.117 0.068 0.000 1.175 237 I CA 1.003 62.348 61.300 0.075 0.000 1.429 237 I CB 0.506 38.530 38.000 0.041 0.000 1.371 237 I HN 0.767 nan 8.210 nan 0.000 0.569 238 T N 1.967 116.566 114.554 0.074 0.000 3.043 238 T HA 0.216 4.567 4.350 0.002 0.000 0.272 238 T C 0.196 174.910 174.700 0.023 0.000 0.990 238 T CA -0.404 61.730 62.100 0.058 0.000 0.897 238 T CB 0.001 68.921 68.868 0.087 0.000 1.111 238 T HN 0.782 nan 8.240 nan 0.000 0.529 239 N N -0.168 118.540 118.700 0.012 0.000 4.397 239 N HA 0.079 4.819 4.740 0.002 0.000 0.215 239 N C -1.527 173.971 175.510 -0.019 0.000 1.272 239 N CA -0.740 52.300 53.050 -0.017 0.000 0.813 239 N CB 0.261 38.719 38.487 -0.048 0.000 1.493 239 N HN -0.070 nan 8.380 nan 0.000 0.466 240 M N 1.035 120.615 119.600 -0.034 0.000 2.255 240 M HA 0.496 4.977 4.480 0.002 0.000 0.336 240 M C 1.123 177.392 176.300 -0.052 0.000 1.135 240 M CA -0.290 54.989 55.300 -0.034 0.000 1.145 240 M CB 0.549 33.129 32.600 -0.034 0.000 1.473 240 M HN 0.790 nan 8.290 nan 0.000 0.462 241 A N 1.691 124.482 122.820 -0.049 0.000 2.475 241 A HA 0.108 4.429 4.320 0.002 0.000 0.239 241 A C 0.253 177.791 177.584 -0.076 0.000 1.087 241 A CA -0.225 51.773 52.037 -0.065 0.000 0.779 241 A CB -0.115 18.844 19.000 -0.068 0.000 1.036 241 A HN 0.775 nan 8.150 nan 0.000 0.506 242 E N -0.039 120.107 120.200 -0.089 0.000 2.558 242 E HA 0.333 4.684 4.350 0.002 0.000 0.255 242 E C 1.168 177.731 176.600 -0.062 0.000 0.968 242 E CA 1.697 58.048 56.400 -0.083 0.000 0.939 242 E CB -0.317 29.338 29.700 -0.075 0.000 0.921 242 E HN 1.704 nan 8.360 nan 0.000 0.477 243 G N 3.662 112.430 108.800 -0.053 0.000 2.175 243 G HA2 -0.248 3.713 3.960 0.002 0.000 0.244 243 G HA3 -0.248 3.713 3.960 0.002 0.000 0.244 243 G C 0.611 175.489 174.900 -0.036 0.000 0.982 243 G CA 0.317 45.393 45.100 -0.040 0.000 0.641 243 G HN 0.495 nan 8.290 nan 0.000 0.527 244 L N 0.891 122.091 121.223 -0.040 0.000 2.640 244 L HA 0.431 4.772 4.340 0.002 0.000 0.230 244 L C 1.367 178.219 176.870 -0.030 0.000 1.123 244 L CA 0.725 55.545 54.840 -0.033 0.000 0.900 244 L CB 0.012 42.051 42.059 -0.034 0.000 1.146 244 L HN 0.523 nan 8.230 nan 0.000 0.484 245 S N -2.029 113.651 115.700 -0.034 0.000 3.070 245 S HA 0.249 4.720 4.470 0.002 0.000 0.320 245 S C -0.356 174.225 174.600 -0.031 0.000 1.215 245 S CA -0.277 57.905 58.200 -0.031 0.000 0.956 245 S CB 1.084 64.263 63.200 -0.034 0.000 1.337 245 S HN 0.154 nan 8.310 nan 0.000 0.639 246 D N -0.224 120.158 120.400 -0.030 0.000 2.474 246 D HA 0.199 4.840 4.640 0.002 0.000 0.213 246 D C 0.161 176.441 176.300 -0.034 0.000 1.120 246 D CA 0.085 54.068 54.000 -0.028 0.000 0.836 246 D CB 0.182 40.969 40.800 -0.022 0.000 1.019 246 D HN 0.271 nan 8.370 nan 0.000 0.507 247 V N 1.543 121.432 119.914 -0.041 0.000 2.637 247 V HA 0.041 4.162 4.120 0.002 0.000 0.296 247 V C 0.604 176.658 176.094 -0.067 0.000 1.046 247 V CA -0.351 61.919 62.300 -0.050 0.000 1.066 247 V CB 1.430 33.222 31.823 -0.052 0.000 0.968 247 V HN 0.039 nan 8.190 nan 0.000 0.483 248 K N 4.498 124.859 120.400 -0.065 0.000 2.174 248 K HA 0.467 4.788 4.320 0.002 0.000 0.275 248 K C -0.853 175.671 176.600 -0.127 0.000 1.015 248 K CA -0.570 55.669 56.287 -0.079 0.000 0.933 248 K CB 0.676 33.147 32.500 -0.049 0.000 1.025 248 K HN 0.561 nan 8.250 nan 0.000 0.463 249 L N 3.592 124.694 121.223 -0.200 0.000 2.292 249 L HA 0.311 4.652 4.340 0.002 0.000 0.284 249 L C -0.110 176.584 176.870 -0.293 0.000 1.065 249 L CA -0.360 54.246 54.840 -0.389 0.000 0.806 249 L CB 1.398 42.999 42.059 -0.763 0.000 1.175 249 L HN 0.821 nan 8.230 nan 0.000 0.431 250 S N -0.635 114.951 115.700 -0.189 0.000 2.596 250 S HA 0.211 4.682 4.470 0.002 0.000 0.270 250 S C 0.339 175.077 174.600 0.230 0.000 1.155 250 S CA -0.812 57.442 58.200 0.091 0.000 0.827 250 S CB 1.479 64.716 63.200 0.062 0.000 1.130 250 S HN 0.729 nan 8.310 nan 0.000 0.467 251 H N 0.612 119.817 119.070 0.225 0.000 2.428 251 H HA 0.027 4.584 4.556 0.002 0.000 0.296 251 H C 2.028 177.426 175.328 0.116 0.000 1.062 251 H CA 1.257 57.430 56.048 0.209 0.000 1.350 251 H CB -0.153 29.707 29.762 0.163 0.000 1.403 251 H HN 0.780 nan 8.280 nan 0.000 0.533 252 A N 0.641 123.485 122.820 0.039 0.000 1.933 252 A HA -0.218 4.103 4.320 0.002 0.000 0.218 252 A C 2.291 179.847 177.584 -0.047 0.000 1.175 252 A CA 1.676 53.675 52.037 -0.063 0.000 0.628 252 A CB -0.505 18.480 19.000 -0.026 0.000 0.814 252 A HN 0.457 nan 8.150 nan 0.000 0.444 253 Q N -0.586 119.209 119.800 -0.008 0.000 2.079 253 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 253 Q C 2.074 178.074 176.000 0.000 0.000 0.974 253 Q CA 2.266 58.060 55.803 -0.016 0.000 0.840 253 Q CB -0.525 28.191 28.738 -0.037 0.000 0.898 253 Q HN 0.617 nan 8.270 nan 0.000 0.430 254 T N 0.749 115.328 114.554 0.041 0.000 2.643 254 T HA -0.137 4.214 4.350 0.002 0.000 0.264 254 T C 1.705 176.433 174.700 0.046 0.000 1.045 254 T CA 1.498 63.654 62.100 0.093 0.000 1.155 254 T CB -0.396 68.621 68.868 0.249 0.000 0.863 254 T HN 0.228 nan 8.240 nan 0.000 0.420 255 L N 0.799 121.996 121.223 -0.043 0.000 2.042 255 L HA -0.162 4.179 4.340 0.002 0.000 0.210 255 L C 3.059 179.912 176.870 -0.029 0.000 1.076 255 L CA 1.401 56.203 54.840 -0.063 0.000 0.749 255 L CB -0.779 41.173 42.059 -0.179 0.000 0.893 255 L HN 0.269 nan 8.230 nan 0.000 0.432 256 A N 0.093 122.892 122.820 -0.035 0.000 1.855 256 A HA -0.087 4.234 4.320 0.002 0.000 0.215 256 A C 2.416 179.997 177.584 -0.005 0.000 1.191 256 A CA 1.520 53.544 52.037 -0.023 0.000 0.613 256 A CB -0.746 18.237 19.000 -0.028 0.000 0.829 256 A HN 0.377 nan 8.150 nan 0.000 0.442 257 A N -0.667 122.156 122.820 0.004 0.000 2.248 257 A HA 0.371 4.692 4.320 0.002 0.000 0.210 257 A C 1.908 179.511 177.584 0.032 0.000 1.174 257 A CA 1.290 53.335 52.037 0.014 0.000 0.750 257 A CB -0.642 18.366 19.000 0.013 0.000 0.780 257 A HN 1.003 nan 8.150 nan 0.000 0.478 258 A N -0.896 121.949 122.820 0.042 0.000 2.307 258 A HA 0.275 4.596 4.320 0.002 0.000 0.218 258 A C 1.542 179.156 177.584 0.050 0.000 1.228 258 A CA 0.990 53.068 52.037 0.067 0.000 0.857 258 A CB -0.136 18.915 19.000 0.085 0.000 0.897 258 A HN 0.403 nan 8.150 nan 0.000 0.495 259 E N -0.388 119.828 120.200 0.025 0.000 2.415 259 E HA 0.161 4.512 4.350 0.002 0.000 0.197 259 E C 1.546 178.150 176.600 0.007 0.000 1.007 259 E CA 0.285 56.693 56.400 0.013 0.000 0.890 259 E CB -0.213 29.488 29.700 0.001 0.000 0.891 259 E HN 0.603 nan 8.360 nan 0.000 0.496 260 L N 0.085 121.312 121.223 0.006 0.000 2.109 260 L HA -0.043 4.298 4.340 0.002 0.000 0.207 260 L C 2.000 178.857 176.870 -0.021 0.000 1.086 260 L CA 1.423 56.258 54.840 -0.007 0.000 0.760 260 L CB -0.204 41.850 42.059 -0.008 0.000 0.910 260 L HN 0.140 nan 8.230 nan 0.000 0.437 261 S N -1.427 114.267 115.700 -0.010 0.000 2.556 261 S HA -0.010 4.461 4.470 0.002 0.000 0.216 261 S C 1.713 176.326 174.600 0.023 0.000 0.970 261 S CA -0.244 57.931 58.200 -0.041 0.000 0.912 261 S CB 0.069 63.244 63.200 -0.042 0.000 0.790 261 S HN 0.272 nan 8.310 nan 0.000 0.504 262 K N 1.439 121.871 120.400 0.055 0.000 2.074 262 K HA -0.248 4.073 4.320 0.002 0.000 0.209 262 K C 2.282 178.918 176.600 0.059 0.000 1.048 262 K CA 1.817 58.150 56.287 0.076 0.000 0.926 262 K CB -0.228 32.289 32.500 0.027 0.000 0.713 262 K HN 0.328 nan 8.250 nan 0.000 0.444 263 Q N 0.986 120.794 119.800 0.013 0.000 2.046 263 Q HA -0.097 4.244 4.340 0.002 0.000 0.200 263 Q C 1.720 177.720 176.000 -0.001 0.000 0.975 263 Q CA 1.819 57.627 55.803 0.008 0.000 0.836 263 Q CB -0.168 28.569 28.738 -0.002 0.000 0.896 263 Q HN 0.372 nan 8.270 nan 0.000 0.428 264 N N -0.521 118.111 118.700 -0.114 0.000 2.166 264 N HA -0.139 4.602 4.740 0.002 0.000 0.186 264 N C 1.388 176.808 175.510 -0.149 0.000 1.019 264 N CA 0.866 53.714 53.050 -0.336 0.000 0.856 264 N CB -0.401 37.523 38.487 -0.939 0.000 0.993 264 N HN 0.213 nan 8.380 nan 0.000 0.426 265 F N 1.962 121.815 119.950 -0.162 0.000 2.102 265 F HA -0.012 4.516 4.527 0.001 0.000 0.298 265 F C 2.230 178.031 175.800 0.002 0.000 1.105 265 F CA 0.715 58.689 58.000 -0.043 0.000 1.239 265 F CB -0.602 38.379 39.000 -0.032 0.000 0.991 265 F HN -0.068 nan 8.300 nan 0.000 0.474 266 I N -0.179 120.522 120.570 0.219 0.000 2.264 266 I HA -0.369 3.802 4.170 0.002 0.000 0.248 266 I C 1.958 178.152 176.117 0.128 0.000 1.111 266 I CA 1.725 63.078 61.300 0.088 0.000 1.382 266 I CB -0.664 37.346 38.000 0.018 0.000 1.060 266 I HN 0.228 nan 8.210 nan 0.000 0.418 267 N N 0.536 119.337 118.700 0.169 0.000 2.142 267 N HA -0.175 4.566 4.740 0.002 0.000 0.186 267 N C 1.856 177.535 175.510 0.281 0.000 1.023 267 N CA 0.677 53.850 53.050 0.205 0.000 0.852 267 N CB -0.038 38.592 38.487 0.239 0.000 0.998 267 N HN 0.154 nan 8.380 nan 0.000 0.424 268 L N 1.508 122.961 121.223 0.382 0.000 2.017 268 L HA -0.084 4.257 4.340 0.002 0.000 0.208 268 L C 1.779 178.878 176.870 0.382 0.000 1.073 268 L CA 1.465 56.565 54.840 0.434 0.000 0.745 268 L CB -0.420 41.944 42.059 0.508 0.000 0.894 268 L HN 0.183 nan 8.230 nan 0.000 0.432 269 I N -1.542 119.221 120.570 0.322 0.000 2.110 269 I HA -0.356 3.814 4.170 0.002 0.000 0.236 269 I C 2.534 178.784 176.117 0.221 0.000 1.068 269 I CA 1.502 62.921 61.300 0.199 0.000 1.333 269 I CB -0.675 37.282 38.000 -0.072 0.000 1.054 269 I HN 0.321 nan 8.210 nan 0.000 0.402 270 C N 1.227 120.602 119.300 0.125 0.000 2.401 270 C HA -0.133 4.328 4.460 0.002 0.000 0.286 270 C C 2.829 177.903 174.990 0.141 0.000 1.332 270 C CA 1.200 60.277 59.018 0.099 0.000 1.795 270 C CB -1.753 26.019 27.740 0.054 0.000 1.922 270 C HN 0.719 nan 8.230 nan 0.000 0.520 271 G N -1.119 107.797 108.800 0.194 0.000 2.395 271 G HA2 -0.147 3.814 3.960 0.002 0.000 0.214 271 G HA3 -0.147 3.814 3.960 0.002 0.000 0.214 271 G C 1.340 176.370 174.900 0.217 0.000 1.177 271 G CA 0.535 45.742 45.100 0.180 0.000 0.794 271 G HN 0.465 nan 8.290 nan 0.000 0.532 272 F N 1.099 121.146 119.950 0.162 0.000 2.069 272 F HA -0.062 4.466 4.527 0.001 0.000 0.298 272 F C 2.325 178.218 175.800 0.155 0.000 1.113 272 F CA 1.043 59.155 58.000 0.187 0.000 1.214 272 F CB -0.354 38.830 39.000 0.307 0.000 0.978 272 F HN 0.045 nan 8.300 nan 0.000 0.474 273 L N 1.015 122.350 121.223 0.186 0.000 2.043 273 L HA -0.221 4.120 4.340 0.002 0.000 0.212 273 L C 2.690 179.542 176.870 -0.030 0.000 1.075 273 L CA 2.086 56.958 54.840 0.053 0.000 0.752 273 L CB -1.195 40.963 42.059 0.165 0.000 0.891 273 L HN 0.238 nan 8.230 nan 0.000 0.432 274 R N -0.460 120.050 120.500 0.016 0.000 2.120 274 R HA -0.162 4.179 4.340 0.002 0.000 0.234 274 R C 2.121 178.404 176.300 -0.028 0.000 1.123 274 R CA 1.363 57.466 56.100 0.006 0.000 0.975 274 R CB -0.037 30.282 30.300 0.031 0.000 0.866 274 R HN 0.303 nan 8.270 nan 0.000 0.446 275 K N 0.073 120.436 120.400 -0.062 0.000 2.228 275 K HA -0.022 4.298 4.320 0.002 0.000 0.202 275 K C 1.929 178.461 176.600 -0.114 0.000 1.051 275 K CA 0.880 57.124 56.287 -0.070 0.000 0.960 275 K CB 0.065 32.537 32.500 -0.046 0.000 0.743 275 K HN 0.285 nan 8.250 nan 0.000 0.458 276 I N 0.715 121.156 120.570 -0.215 0.000 3.030 276 I HA 0.001 4.172 4.170 0.002 0.000 0.270 276 I C 0.858 176.926 176.117 -0.082 0.000 1.211 276 I CA -0.054 61.134 61.300 -0.187 0.000 1.479 276 I CB 0.079 37.852 38.000 -0.378 0.000 1.105 276 I HN -0.028 nan 8.210 nan 0.000 0.447 277 A N 0.000 122.783 122.820 -0.062 0.000 2.254 277 A HA 0.000 4.321 4.320 0.002 0.000 0.244 277 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 277 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486