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 1fq8_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYGTGS LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTT ENGGEATFGG IDESKFKGDI TWLPVRRKAY WEVKFEGIGL DATA SEQUENCE GDEYAELESH GXAAIDTGTS LITLPSGLAE MINAEIGAKK GWTGQYTLDc DATA SEQUENCE NTRDNLPDLI FNFNGYNFTI GPYDYTLEVS GScISAITPM DFPEPVGPLA DATA SEQUENCE IVGDAFLRKY YSIYDIGNNA VGLAKAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.836 174.900 -0.107 0.000 0.946 0 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 1 G N -0.130 108.637 108.800 -0.055 0.000 2.653 1 G HA2 0.500 4.459 3.960 -0.001 0.000 0.265 1 G HA3 0.500 4.459 3.960 -0.001 0.000 0.265 1 G C -0.697 174.064 174.900 -0.231 0.000 1.237 1 G CA -0.547 44.538 45.100 -0.024 0.000 0.946 1 G HN 0.551 nan 8.290 nan 0.000 0.522 2 H N 0.095 119.245 119.070 0.134 0.000 2.623 2 H HA 0.297 4.853 4.556 -0.001 0.000 0.299 2 H C -0.740 174.676 175.328 0.147 0.000 1.052 2 H CA -0.597 55.538 56.048 0.145 0.000 1.231 2 H CB 0.972 30.851 29.762 0.195 0.000 1.389 2 H HN 0.250 nan 8.280 nan 0.000 0.469 3 D N 2.691 123.179 120.400 0.146 0.000 2.210 3 D HA 0.249 4.888 4.640 -0.001 0.000 0.249 3 D C -0.012 176.358 176.300 0.116 0.000 1.078 3 D CA -0.435 53.620 54.000 0.092 0.000 0.875 3 D CB 2.299 43.122 40.800 0.038 0.000 1.175 3 D HN 0.320 nan 8.370 nan 0.000 0.440 4 V N 0.202 120.170 119.914 0.089 0.000 2.680 4 V HA 0.704 4.823 4.120 -0.001 0.000 0.309 4 V C -2.897 173.225 176.094 0.046 0.000 1.052 4 V CA -2.089 60.268 62.300 0.095 0.000 0.908 4 V CB 2.673 34.595 31.823 0.165 0.000 1.001 4 V HN 0.312 nan 8.190 nan 0.000 0.431 5 P HA 0.490 nan 4.420 nan 0.000 0.287 5 P C -1.041 176.284 177.300 0.042 0.000 1.270 5 P CA -0.589 62.538 63.100 0.045 0.000 0.844 5 P CB 1.940 33.666 31.700 0.044 0.000 1.068 6 L N 1.474 122.732 121.223 0.059 0.000 2.307 6 L HA 0.362 4.701 4.340 -0.001 0.000 0.282 6 L C 0.486 177.362 176.870 0.010 0.000 1.051 6 L CA -0.189 54.690 54.840 0.065 0.000 0.804 6 L CB 1.489 43.648 42.059 0.166 0.000 1.197 6 L HN 0.284 nan 8.230 nan 0.000 0.431 7 T N 2.383 116.832 114.554 -0.175 0.000 2.767 7 T HA 0.237 4.586 4.350 -0.001 0.000 0.284 7 T C -0.219 174.233 174.700 -0.414 0.000 0.973 7 T CA -0.491 61.412 62.100 -0.329 0.000 0.996 7 T CB 0.897 69.410 68.868 -0.591 0.000 0.927 7 T HN 0.405 nan 8.240 nan 0.000 0.456 8 N N 2.401 120.957 118.700 -0.240 0.000 2.417 8 N HA 0.190 4.929 4.740 -0.001 0.000 0.274 8 N C -1.758 173.673 175.510 -0.131 0.000 0.987 8 N CA -0.684 52.142 53.050 -0.373 0.000 0.912 8 N CB 0.743 38.996 38.487 -0.390 0.000 1.177 8 N HN 0.579 nan 8.380 nan 0.000 0.490 9 Y N 5.743 125.923 120.300 -0.200 0.000 2.417 9 Y HA 0.376 4.926 4.550 -0.001 0.000 0.336 9 Y C -0.070 175.794 175.900 -0.061 0.000 0.961 9 Y CA -0.876 57.215 58.100 -0.016 0.000 1.215 9 Y CB 0.243 38.806 38.460 0.171 0.000 1.120 9 Y HN 0.443 nan 8.280 nan 0.000 0.499 10 L N 5.526 126.489 121.223 -0.434 0.000 3.739 10 L HA -0.395 3.945 4.340 -0.001 0.000 0.442 10 L C 0.564 177.300 176.870 -0.223 0.000 1.241 10 L CA 1.205 55.817 54.840 -0.379 0.000 0.819 10 L CB -2.467 39.248 42.059 -0.574 0.000 1.679 10 L HN 0.901 nan 8.230 nan 0.000 0.889 11 N N -3.433 115.146 118.700 -0.201 0.000 2.765 11 N HA -0.283 4.456 4.740 -0.001 0.000 0.248 11 N C 1.213 176.701 175.510 -0.037 0.000 1.063 11 N CA 1.924 54.910 53.050 -0.106 0.000 0.862 11 N CB -0.949 37.533 38.487 -0.008 0.000 1.145 11 N HN 0.762 nan 8.380 nan 0.000 0.581 12 A N -1.033 121.748 122.820 -0.065 0.000 2.167 12 A HA 0.258 4.578 4.320 -0.001 0.000 0.208 12 A C 0.454 178.109 177.584 0.118 0.000 1.198 12 A CA 0.509 52.578 52.037 0.054 0.000 0.863 12 A CB 0.509 19.548 19.000 0.065 0.000 0.904 12 A HN 0.292 nan 8.150 nan 0.000 0.484 13 Q N -1.077 118.761 119.800 0.063 0.000 2.289 13 Q HA 0.556 4.895 4.340 -0.001 0.000 0.270 13 Q C -2.109 173.912 176.000 0.036 0.000 1.038 13 Q CA -0.365 55.559 55.803 0.202 0.000 0.812 13 Q CB 2.164 31.155 28.738 0.422 0.000 1.300 13 Q HN 0.466 nan 8.270 nan 0.000 0.427 14 Y N 1.767 122.167 120.300 0.167 0.000 2.331 14 Y HA 0.543 5.093 4.550 -0.001 0.000 0.334 14 Y C -0.771 175.184 175.900 0.090 0.000 0.960 14 Y CA -0.943 57.187 58.100 0.050 0.000 1.130 14 Y CB 1.202 39.679 38.460 0.028 0.000 1.164 14 Y HN 0.559 nan 8.280 nan 0.000 0.458 15 Y N -0.468 119.954 120.300 0.202 0.000 2.615 15 Y HA 0.908 5.458 4.550 -0.001 0.000 0.341 15 Y C -0.425 175.551 175.900 0.126 0.000 1.089 15 Y CA -1.372 56.810 58.100 0.137 0.000 1.049 15 Y CB 1.371 39.907 38.460 0.128 0.000 1.296 15 Y HN 0.519 nan 8.280 nan 0.000 0.470 16 T N -2.618 112.077 114.554 0.235 0.000 2.742 16 T HA 0.511 4.861 4.350 -0.001 0.000 0.282 16 T C -1.346 173.465 174.700 0.184 0.000 1.025 16 T CA -0.918 61.274 62.100 0.154 0.000 1.020 16 T CB 2.104 71.038 68.868 0.109 0.000 1.317 16 T HN 0.664 nan 8.240 nan 0.000 0.538 17 D N 0.447 120.924 120.400 0.129 0.000 2.198 17 D HA 0.625 5.265 4.640 -0.001 0.000 0.247 17 D C -0.290 176.055 176.300 0.074 0.000 1.010 17 D CA -0.308 53.761 54.000 0.116 0.000 0.880 17 D CB 2.045 42.904 40.800 0.099 0.000 1.209 17 D HN 0.764 nan 8.370 nan 0.000 0.451 18 I N -2.090 118.520 120.570 0.067 0.000 2.934 18 I HA 0.578 4.747 4.170 -0.001 0.000 0.306 18 I C -0.302 175.848 176.117 0.055 0.000 1.110 18 I CA -0.794 60.516 61.300 0.015 0.000 1.019 18 I CB 2.331 40.292 38.000 -0.065 0.000 1.227 18 I HN 0.190 nan 8.210 nan 0.000 0.434 19 T N 1.178 115.749 114.554 0.029 0.000 2.888 19 T HA 0.518 4.868 4.350 -0.001 0.000 0.284 19 T C 0.189 174.911 174.700 0.037 0.000 1.017 19 T CA -0.668 61.485 62.100 0.088 0.000 1.022 19 T CB 2.179 71.089 68.868 0.071 0.000 1.013 19 T HN 0.562 nan 8.240 nan 0.000 0.465 20 L N 1.445 122.732 121.223 0.108 0.000 2.316 20 L HA 0.528 4.868 4.340 -0.001 0.000 0.207 20 L C 1.324 178.276 176.870 0.137 0.000 1.070 20 L CA 1.380 56.204 54.840 -0.027 0.000 0.820 20 L CB -0.695 41.125 42.059 -0.400 0.000 0.992 20 L HN 1.058 nan 8.230 nan 0.000 0.466 21 G N -2.177 106.762 108.800 0.232 0.000 3.247 21 G HA2 0.474 4.433 3.960 -0.001 0.000 0.226 21 G HA3 0.474 4.433 3.960 -0.001 0.000 0.226 21 G C -1.181 173.816 174.900 0.162 0.000 1.220 21 G CA -0.132 45.113 45.100 0.242 0.000 0.875 21 G HN -0.087 nan 8.290 nan 0.000 0.606 22 T N 2.868 117.517 114.554 0.159 0.000 2.833 22 T HA 0.558 4.908 4.350 -0.001 0.000 0.297 22 T C -2.648 172.110 174.700 0.096 0.000 1.015 22 T CA -0.744 61.422 62.100 0.110 0.000 0.963 22 T CB 2.012 70.939 68.868 0.098 0.000 0.955 22 T HN 0.320 nan 8.240 nan 0.000 0.449 23 P HA 0.321 nan 4.420 nan 0.000 0.274 23 P C -2.734 174.613 177.300 0.079 0.000 1.237 23 P CA -1.843 61.296 63.100 0.064 0.000 0.793 23 P CB -0.513 31.213 31.700 0.044 0.000 0.977 24 P HA -0.003 nan 4.420 nan 0.000 0.266 24 P C -0.645 176.712 177.300 0.095 0.000 1.186 24 P CA 0.684 63.838 63.100 0.089 0.000 0.767 24 P CB 0.118 31.854 31.700 0.060 0.000 0.820 25 Q N 1.381 121.275 119.800 0.158 0.000 2.331 25 Q HA 0.432 4.771 4.340 -0.001 0.000 0.267 25 Q C -0.694 175.350 176.000 0.074 0.000 1.006 25 Q CA -0.652 55.218 55.803 0.112 0.000 0.818 25 Q CB 1.590 30.430 28.738 0.169 0.000 1.276 25 Q HN 0.321 nan 8.270 nan 0.000 0.450 26 N N 1.435 120.038 118.700 -0.163 0.000 2.498 26 N HA 0.567 5.307 4.740 -0.001 0.000 0.287 26 N C -1.576 173.740 175.510 -0.322 0.000 1.097 26 N CA 0.013 53.007 53.050 -0.093 0.000 0.973 26 N CB 0.674 39.116 38.487 -0.075 0.000 1.153 26 N HN 0.289 nan 8.380 nan 0.000 0.472 27 F N 0.016 119.938 119.950 -0.046 0.000 2.613 27 F HA 0.467 4.993 4.527 -0.001 0.000 0.310 27 F C -0.099 175.681 175.800 -0.033 0.000 1.085 27 F CA -0.995 56.970 58.000 -0.058 0.000 0.945 27 F CB 1.346 40.280 39.000 -0.110 0.000 1.298 27 F HN 0.039 nan 8.300 nan 0.000 0.455 28 K N 2.279 122.782 120.400 0.170 0.000 2.213 28 K HA 0.746 5.065 4.320 -0.001 0.000 0.270 28 K C -1.021 175.639 176.600 0.100 0.000 1.002 28 K CA -0.768 55.611 56.287 0.154 0.000 0.868 28 K CB 2.179 34.744 32.500 0.108 0.000 1.093 28 K HN 0.532 nan 8.250 nan 0.000 0.454 29 V N 0.165 120.138 119.914 0.098 0.000 2.914 29 V HA 0.544 4.663 4.120 -0.001 0.000 0.314 29 V C -0.215 175.874 176.094 -0.009 0.000 1.084 29 V CA -1.231 61.041 62.300 -0.047 0.000 0.963 29 V CB 1.695 33.418 31.823 -0.166 0.000 1.025 29 V HN 0.638 nan 8.190 nan 0.000 0.432 30 I N 3.049 123.493 120.570 -0.209 0.000 2.325 30 I HA 0.318 4.487 4.170 -0.001 0.000 0.291 30 I C -0.185 175.863 176.117 -0.114 0.000 1.019 30 I CA -0.250 60.947 61.300 -0.172 0.000 1.302 30 I CB 1.099 38.826 38.000 -0.455 0.000 1.401 30 I HN 0.527 nan 8.210 nan 0.000 0.485 31 L N 6.671 127.908 121.223 0.024 0.000 2.334 31 L HA 0.223 4.563 4.340 -0.001 0.000 0.286 31 L C -0.207 176.647 176.870 -0.027 0.000 1.108 31 L CA -0.286 54.589 54.840 0.058 0.000 0.875 31 L CB -0.101 42.107 42.059 0.248 0.000 1.246 31 L HN 0.504 nan 8.230 nan 0.000 0.439 32 D N 2.029 122.378 120.400 -0.085 0.000 2.380 32 D HA 0.061 4.701 4.640 -0.001 0.000 0.230 32 D C 1.280 177.546 176.300 -0.056 0.000 1.154 32 D CA -0.340 53.602 54.000 -0.097 0.000 0.859 32 D CB 1.372 42.137 40.800 -0.059 0.000 1.045 32 D HN 0.535 nan 8.370 nan 0.000 0.495 33 T N 0.110 114.589 114.554 -0.125 0.000 3.215 33 T HA 0.138 4.487 4.350 -0.001 0.000 0.254 33 T C 1.462 176.310 174.700 0.246 0.000 1.149 33 T CA 0.178 62.294 62.100 0.025 0.000 1.042 33 T CB 0.166 68.893 68.868 -0.234 0.000 0.966 33 T HN 0.306 nan 8.240 nan 0.000 0.534 34 G N -0.086 108.825 108.800 0.184 0.000 3.020 34 G HA2 0.346 4.305 3.960 -0.001 0.000 0.217 34 G HA3 0.346 4.305 3.960 -0.001 0.000 0.217 34 G C 0.341 175.442 174.900 0.334 0.000 1.144 34 G CA -0.337 44.948 45.100 0.308 0.000 0.760 34 G HN 0.493 nan 8.290 nan 0.000 0.548 35 S N -0.667 115.192 115.700 0.266 0.000 2.621 35 S HA 0.601 5.071 4.470 -0.001 0.000 0.302 35 S C 0.368 175.085 174.600 0.194 0.000 1.093 35 S CA -0.494 57.866 58.200 0.265 0.000 1.017 35 S CB 1.758 65.149 63.200 0.317 0.000 1.077 35 S HN 0.020 nan 8.310 nan 0.000 0.517 36 S N 1.857 117.657 115.700 0.167 0.000 3.021 36 S HA 0.309 4.778 4.470 -0.001 0.000 0.252 36 S C -0.619 174.051 174.600 0.117 0.000 0.996 36 S CA -0.527 57.749 58.200 0.127 0.000 1.084 36 S CB -0.117 63.134 63.200 0.085 0.000 1.021 36 S HN 0.671 nan 8.310 nan 0.000 0.566 37 N N 1.209 120.011 118.700 0.170 0.000 2.272 37 N HA 0.639 5.379 4.740 -0.001 0.000 0.305 37 N C -1.418 174.167 175.510 0.125 0.000 1.103 37 N CA -0.734 52.419 53.050 0.171 0.000 0.791 37 N CB 1.676 40.360 38.487 0.328 0.000 1.356 37 N HN 0.085 nan 8.380 nan 0.000 0.486 38 L N 2.978 124.223 121.223 0.036 0.000 2.334 38 L HA 0.708 5.048 4.340 -0.001 0.000 0.275 38 L C -1.319 175.553 176.870 0.004 0.000 1.036 38 L CA -0.398 54.405 54.840 -0.061 0.000 0.807 38 L CB 0.534 42.538 42.059 -0.091 0.000 1.231 38 L HN 0.712 nan 8.230 nan 0.000 0.438 39 W N 4.961 126.133 121.300 -0.213 0.000 3.161 39 W HA 0.642 5.302 4.660 -0.001 0.000 0.314 39 W C -2.221 174.100 176.519 -0.330 0.000 1.245 39 W CA -0.661 56.532 57.345 -0.254 0.000 1.191 39 W CB 0.572 29.933 29.460 -0.165 0.000 1.392 39 W HN 0.729 nan 8.180 nan 0.000 0.568 40 V N -2.215 117.856 119.914 0.262 0.000 3.242 40 V HA 0.698 4.817 4.120 -0.001 0.000 0.298 40 V C -2.867 173.398 176.094 0.286 0.000 1.352 40 V CA -2.395 59.963 62.300 0.097 0.000 1.052 40 V CB 1.762 33.177 31.823 -0.680 0.000 1.101 40 V HN 0.429 nan 8.190 nan 0.000 0.446 41 P HA 0.308 nan 4.420 nan 0.000 0.274 41 P C -0.216 177.194 177.300 0.183 0.000 1.237 41 P CA 0.264 63.483 63.100 0.197 0.000 0.793 41 P CB 1.401 33.221 31.700 0.200 0.000 0.977 42 S N 0.174 115.939 115.700 0.108 0.000 2.738 42 S HA 0.182 4.652 4.470 -0.001 0.000 0.284 42 S C 1.426 176.071 174.600 0.076 0.000 1.146 42 S CA -0.564 57.698 58.200 0.104 0.000 0.997 42 S CB 0.036 63.258 63.200 0.036 0.000 1.081 42 S HN 0.415 nan 8.310 nan 0.000 0.553 43 N N 1.146 119.854 118.700 0.012 0.000 2.300 43 N HA -0.047 4.693 4.740 -0.001 0.000 0.179 43 N C 0.827 176.355 175.510 0.031 0.000 1.016 43 N CA 0.744 53.794 53.050 0.000 0.000 0.876 43 N CB -0.495 37.957 38.487 -0.059 0.000 0.979 43 N HN 0.689 nan 8.380 nan 0.000 0.432 44 E N -0.302 119.926 120.200 0.046 0.000 2.526 44 E HA -0.022 4.327 4.350 -0.001 0.000 0.198 44 E C -0.156 176.488 176.600 0.073 0.000 1.091 44 E CA 0.018 56.462 56.400 0.073 0.000 0.880 44 E CB -0.325 29.447 29.700 0.119 0.000 0.873 44 E HN 0.303 nan 8.360 nan 0.000 0.527 45 c N 0.530 119.171 118.600 0.069 0.000 2.307 45 c HA 0.547 5.116 4.570 -0.001 0.000 0.340 45 c C 1.660 175.800 174.090 0.084 0.000 1.275 45 c CA -0.312 56.059 56.329 0.069 0.000 1.811 45 c CB 0.259 42.804 42.510 0.059 0.000 2.372 45 c HN 0.444 nan 8.230 nan 0.000 0.531 46 G N 3.950 112.794 108.800 0.074 0.000 2.887 46 G HA2 0.144 4.103 3.960 -0.001 0.000 0.211 46 G HA3 0.144 4.103 3.960 -0.001 0.000 0.211 46 G C 0.631 175.575 174.900 0.073 0.000 1.152 46 G CA 0.151 45.294 45.100 0.071 0.000 0.769 46 G HN 0.742 nan 8.290 nan 0.000 0.541 47 S N 0.677 116.424 115.700 0.079 0.000 2.573 47 S HA 0.053 4.523 4.470 -0.001 0.000 0.277 47 S C 1.375 176.048 174.600 0.120 0.000 1.346 47 S CA -0.644 57.608 58.200 0.087 0.000 1.034 47 S CB 1.421 64.679 63.200 0.098 0.000 0.879 47 S HN 0.127 nan 8.310 nan 0.000 0.528 48 L N 2.807 124.092 121.223 0.103 0.000 2.051 48 L HA -0.193 4.146 4.340 -0.001 0.000 0.214 48 L C 2.286 179.267 176.870 0.185 0.000 1.076 48 L CA 2.439 57.346 54.840 0.112 0.000 0.758 48 L CB -1.656 40.437 42.059 0.056 0.000 0.890 48 L HN 0.833 nan 8.230 nan 0.000 0.433 49 A N -1.180 121.760 122.820 0.201 0.000 1.877 49 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 49 A C 2.383 180.171 177.584 0.339 0.000 1.186 49 A CA 1.926 54.138 52.037 0.292 0.000 0.620 49 A CB -1.451 17.737 19.000 0.313 0.000 0.822 49 A HN 0.664 nan 8.150 nan 0.000 0.443 50 c N -1.723 117.019 118.600 0.236 0.000 2.432 50 c HA -0.025 4.544 4.570 -0.001 0.000 0.280 50 c C 2.400 176.605 174.090 0.192 0.000 1.353 50 c CA 0.650 57.101 56.329 0.203 0.000 1.766 50 c CB -1.906 40.688 42.510 0.141 0.000 1.924 50 c HN 0.675 nan 8.230 nan 0.000 0.509 51 F N 1.451 121.429 119.950 0.047 0.000 2.325 51 F HA 0.085 4.611 4.527 -0.001 0.000 0.299 51 F C 1.874 177.640 175.800 -0.057 0.000 1.090 51 F CA 1.173 59.171 58.000 -0.003 0.000 1.392 51 F CB -0.337 38.652 39.000 -0.019 0.000 1.053 51 F HN 0.082 nan 8.300 nan 0.000 0.521 52 L N -0.495 120.709 121.223 -0.032 0.000 2.478 52 L HA -0.002 4.337 4.340 -0.001 0.000 0.223 52 L C -0.226 176.228 176.870 -0.694 0.000 1.140 52 L CA 0.339 54.937 54.840 -0.404 0.000 0.842 52 L CB -0.565 41.267 42.059 -0.378 0.000 0.953 52 L HN 0.184 nan 8.230 nan 0.000 0.452 53 H N -3.559 115.426 119.070 -0.142 0.000 2.949 53 H HA 0.327 4.883 4.556 -0.001 0.000 0.356 53 H C -0.049 175.209 175.328 -0.117 0.000 1.212 53 H CA -1.155 54.813 56.048 -0.133 0.000 1.136 53 H CB 0.770 30.480 29.762 -0.085 0.000 1.869 53 H HN -0.260 nan 8.280 nan 0.000 0.556 54 S N 1.273 116.968 115.700 -0.009 0.000 2.593 54 S HA 0.036 4.506 4.470 -0.001 0.000 0.300 54 S C -0.027 174.565 174.600 -0.013 0.000 1.267 54 S CA 0.290 58.401 58.200 -0.148 0.000 1.065 54 S CB -0.191 62.778 63.200 -0.384 0.000 0.807 54 S HN 0.329 nan 8.310 nan 0.000 0.499 55 K N 1.454 121.853 120.400 -0.003 0.000 2.238 55 K HA 0.419 4.739 4.320 -0.001 0.000 0.239 55 K C -0.983 175.802 176.600 0.310 0.000 0.987 55 K CA -0.740 55.659 56.287 0.187 0.000 0.857 55 K CB 0.949 33.508 32.500 0.099 0.000 1.154 55 K HN 0.554 nan 8.250 nan 0.000 0.439 56 Y N 1.345 121.794 120.300 0.248 0.000 2.341 56 Y HA 0.182 4.731 4.550 -0.001 0.000 0.340 56 Y C -0.762 175.141 175.900 0.004 0.000 0.997 56 Y CA -0.938 57.306 58.100 0.239 0.000 1.149 56 Y CB 0.918 39.453 38.460 0.124 0.000 1.171 56 Y HN 0.474 nan 8.280 nan 0.000 0.494 57 D N 5.787 125.922 120.400 -0.442 0.000 2.428 57 D HA 0.065 4.705 4.640 -0.001 0.000 0.221 57 D C 0.999 176.746 176.300 -0.922 0.000 1.123 57 D CA 0.003 53.656 54.000 -0.579 0.000 0.869 57 D CB 0.316 40.963 40.800 -0.254 0.000 1.032 57 D HN 0.924 nan 8.370 nan 0.000 0.506 58 H N 1.928 120.407 119.070 -0.986 0.000 2.462 58 H HA -0.017 4.538 4.556 -0.001 0.000 0.292 58 H C 0.603 175.727 175.328 -0.340 0.000 1.049 58 H CA 0.422 55.866 56.048 -1.007 0.000 1.334 58 H CB 0.245 28.989 29.762 -1.698 0.000 1.404 58 H HN 0.424 nan 8.280 nan 0.000 0.544 59 E N 1.420 121.690 120.200 0.117 0.000 2.515 59 E HA 0.109 4.458 4.350 -0.001 0.000 0.201 59 E C 1.341 177.983 176.600 0.070 0.000 1.071 59 E CA 0.486 56.995 56.400 0.182 0.000 0.880 59 E CB 0.178 29.977 29.700 0.164 0.000 0.828 59 E HN 0.571 nan 8.360 nan 0.000 0.540 60 A N 1.023 123.842 122.820 -0.001 0.000 2.508 60 A HA 0.167 4.486 4.320 -0.001 0.000 0.257 60 A C 0.623 178.235 177.584 0.047 0.000 1.226 60 A CA -0.379 51.664 52.037 0.009 0.000 0.947 60 A CB 0.827 19.810 19.000 -0.029 0.000 1.079 60 A HN 0.100 nan 8.150 nan 0.000 0.531 61 S N -0.427 115.327 115.700 0.091 0.000 2.437 61 S HA 0.411 4.880 4.470 -0.001 0.000 0.305 61 S C 1.123 175.827 174.600 0.174 0.000 1.109 61 S CA 0.017 58.310 58.200 0.154 0.000 1.099 61 S CB 1.102 64.448 63.200 0.243 0.000 1.004 61 S HN 0.303 nan 8.310 nan 0.000 0.475 62 S N 3.744 119.522 115.700 0.130 0.000 2.374 62 S HA -0.169 4.300 4.470 -0.001 0.000 0.227 62 S C 2.305 176.982 174.600 0.128 0.000 1.037 62 S CA 1.791 60.055 58.200 0.107 0.000 1.024 62 S CB -0.619 62.629 63.200 0.080 0.000 0.861 62 S HN 1.002 nan 8.310 nan 0.000 0.456 63 S N 1.104 116.901 115.700 0.161 0.000 2.378 63 S HA -0.238 4.231 4.470 -0.001 0.000 0.229 63 S C 0.852 175.597 174.600 0.242 0.000 1.052 63 S CA 0.865 59.177 58.200 0.187 0.000 1.084 63 S CB -1.186 62.092 63.200 0.130 0.000 0.950 63 S HN 0.457 nan 8.310 nan 0.000 0.440 64 Y N 3.851 124.236 120.300 0.143 0.000 3.036 64 Y HA 0.165 4.714 4.550 -0.001 0.000 0.354 64 Y C 0.219 176.155 175.900 0.059 0.000 1.267 64 Y CA 0.027 58.214 58.100 0.144 0.000 1.606 64 Y CB -0.140 38.406 38.460 0.144 0.000 1.164 64 Y HN 0.410 nan 8.280 nan 0.000 0.587 65 K N 5.629 125.896 120.400 -0.220 0.000 2.705 65 K HA 0.656 4.976 4.320 -0.001 0.000 0.238 65 K C -0.929 175.399 176.600 -0.453 0.000 0.996 65 K CA 0.061 56.102 56.287 -0.409 0.000 1.007 65 K CB 0.399 32.821 32.500 -0.131 0.000 1.206 65 K HN 0.696 nan 8.250 nan 0.000 0.488 66 A N 2.766 125.117 122.820 -0.781 0.000 2.583 66 A HA 0.117 4.436 4.320 -0.001 0.000 0.231 66 A C 0.532 178.030 177.584 -0.143 0.000 1.065 66 A CA 0.806 52.624 52.037 -0.364 0.000 0.760 66 A CB 0.094 18.886 19.000 -0.346 0.000 1.001 66 A HN 0.958 nan 8.150 nan 0.000 0.509 67 N N -0.877 117.797 118.700 -0.044 0.000 2.500 67 N HA 0.085 4.824 4.740 -0.001 0.000 0.292 67 N C 1.114 176.615 175.510 -0.014 0.000 0.775 67 N CA 1.532 54.567 53.050 -0.025 0.000 1.052 67 N CB -0.362 38.119 38.487 -0.010 0.000 1.737 67 N HN 1.676 nan 8.380 nan 0.000 1.182 68 G N 0.948 109.770 108.800 0.036 0.000 2.189 68 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.267 68 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.267 68 G C 0.060 174.999 174.900 0.065 0.000 0.975 68 G CA 1.167 46.242 45.100 -0.041 0.000 0.644 68 G HN 0.524 nan 8.290 nan 0.000 0.537 69 T N 0.894 115.503 114.554 0.091 0.000 2.946 69 T HA 0.314 4.664 4.350 -0.001 0.000 0.311 69 T C 0.558 175.357 174.700 0.166 0.000 1.063 69 T CA 0.448 62.606 62.100 0.096 0.000 1.139 69 T CB 1.211 70.127 68.868 0.080 0.000 0.994 69 T HN 0.452 nan 8.240 nan 0.000 0.547 70 E N 0.790 121.068 120.200 0.130 0.000 2.392 70 E HA 0.282 4.632 4.350 -0.001 0.000 0.264 70 E C -0.952 175.767 176.600 0.198 0.000 1.024 70 E CA -0.153 56.338 56.400 0.151 0.000 0.903 70 E CB 0.384 30.129 29.700 0.075 0.000 0.963 70 E HN 0.445 nan 8.360 nan 0.000 0.432 71 F N 2.714 122.683 119.950 0.032 0.000 2.507 71 F HA 0.599 5.126 4.527 -0.001 0.000 0.328 71 F C -1.193 174.578 175.800 -0.049 0.000 1.136 71 F CA -0.677 57.317 58.000 -0.011 0.000 0.930 71 F CB 1.362 40.348 39.000 -0.023 0.000 1.166 71 F HN 0.392 nan 8.300 nan 0.000 0.436 72 A N 7.731 129.974 122.820 -0.962 0.000 2.429 72 A HA 0.736 5.055 4.320 -0.001 0.000 0.289 72 A C -1.937 175.161 177.584 -0.810 0.000 1.043 72 A CA -0.482 51.107 52.037 -0.746 0.000 0.722 72 A CB 0.893 19.691 19.000 -0.337 0.000 1.243 72 A HN 0.847 nan 8.150 nan 0.000 0.415 73 I N 1.560 121.698 120.570 -0.721 0.000 2.647 73 I HA 0.602 4.772 4.170 -0.001 0.000 0.295 73 I C -1.398 174.500 176.117 -0.365 0.000 1.078 73 I CA -0.810 60.172 61.300 -0.530 0.000 1.048 73 I CB 2.482 40.183 38.000 -0.498 0.000 1.239 73 I HN 0.815 nan 8.210 nan 0.000 0.421 74 Q N 5.806 125.400 119.800 -0.344 0.000 2.294 74 Q HA 0.470 4.809 4.340 -0.001 0.000 0.264 74 Q C -1.680 174.213 176.000 -0.178 0.000 0.992 74 Q CA -0.582 55.118 55.803 -0.171 0.000 0.747 74 Q CB 1.404 30.102 28.738 -0.067 0.000 1.262 74 Q HN 0.393 nan 8.270 nan 0.000 0.452 75 Y N 0.671 121.075 120.300 0.172 0.000 2.378 75 Y HA 0.559 5.108 4.550 -0.001 0.000 0.351 75 Y C 1.824 177.820 175.900 0.160 0.000 1.351 75 Y CA 0.074 58.291 58.100 0.194 0.000 1.616 75 Y CB 0.366 38.978 38.460 0.254 0.000 1.622 75 Y HN 0.790 nan 8.280 nan 0.000 0.568 76 G N -0.874 108.144 108.800 0.363 0.000 2.421 76 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.217 76 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.217 76 G C 0.033 175.035 174.900 0.170 0.000 1.143 76 G CA 1.007 46.246 45.100 0.232 0.000 0.784 76 G HN 0.543 nan 8.290 nan 0.000 0.541 77 T N -2.260 112.406 114.554 0.188 0.000 3.064 77 T HA 0.593 4.942 4.350 -0.001 0.000 0.367 77 T C -0.106 174.669 174.700 0.124 0.000 1.202 77 T CA 0.014 62.177 62.100 0.105 0.000 1.133 77 T CB 1.154 70.047 68.868 0.041 0.000 1.074 77 T HN 1.434 nan 8.240 nan 0.000 0.519 78 G N 1.197 110.093 108.800 0.161 0.000 2.742 78 G HA2 0.336 4.295 3.960 -0.001 0.000 0.686 78 G HA3 0.336 4.295 3.960 -0.001 0.000 0.686 78 G C -0.679 174.499 174.900 0.464 0.000 1.220 78 G CA -0.474 44.775 45.100 0.248 0.000 0.783 78 G HN 1.414 nan 8.290 nan 0.000 0.646 79 S N 0.899 116.842 115.700 0.404 0.000 2.570 79 S HA 0.965 5.434 4.470 -0.001 0.000 0.286 79 S C -0.146 174.563 174.600 0.182 0.000 1.099 79 S CA 0.147 58.481 58.200 0.224 0.000 0.913 79 S CB 1.548 64.805 63.200 0.096 0.000 1.085 79 S HN 2.071 nan 8.310 nan 0.000 0.480 80 L N -0.006 121.194 121.223 -0.038 0.000 2.630 80 L HA 0.861 5.200 4.340 -0.001 0.000 0.258 80 L C -1.355 175.394 176.870 -0.201 0.000 1.072 80 L CA -1.001 53.730 54.840 -0.182 0.000 0.885 80 L CB 1.881 43.658 42.059 -0.470 0.000 1.502 80 L HN 0.674 nan 8.230 nan 0.000 0.406 81 E N -0.887 119.216 120.200 -0.161 0.000 2.321 81 E HA 0.704 5.054 4.350 -0.001 0.000 0.281 81 E C -0.870 175.726 176.600 -0.006 0.000 0.910 81 E CA -0.301 56.047 56.400 -0.087 0.000 0.770 81 E CB 2.543 32.215 29.700 -0.047 0.000 1.225 81 E HN 1.033 nan 8.360 nan 0.000 0.417 82 G N 1.471 110.340 108.800 0.115 0.000 2.677 82 G HA2 0.546 4.505 3.960 -0.001 0.000 0.283 82 G HA3 0.546 4.505 3.960 -0.001 0.000 0.283 82 G C -1.946 173.064 174.900 0.182 0.000 1.221 82 G CA -0.378 44.752 45.100 0.050 0.000 0.851 82 G HN 0.438 nan 8.290 nan 0.000 0.504 83 Y N -1.332 119.058 120.300 0.149 0.000 2.609 83 Y HA 0.745 5.294 4.550 -0.001 0.000 0.336 83 Y C -0.555 175.354 175.900 0.015 0.000 1.129 83 Y CA -1.866 56.302 58.100 0.114 0.000 1.040 83 Y CB 0.161 38.677 38.460 0.093 0.000 1.310 83 Y HN 0.528 nan 8.280 nan 0.000 0.460 84 I N 2.108 122.808 120.570 0.217 0.000 2.948 84 I HA 0.330 4.499 4.170 -0.001 0.000 0.290 84 I C 0.465 176.640 176.117 0.097 0.000 1.226 84 I CA 1.058 62.379 61.300 0.035 0.000 1.413 84 I CB 0.134 38.112 38.000 -0.037 0.000 1.352 84 I HN 0.697 nan 8.210 nan 0.000 0.597 85 S N 2.220 117.773 115.700 -0.245 0.000 2.625 85 S HA 0.568 5.037 4.470 -0.001 0.000 0.271 85 S C -1.163 173.186 174.600 -0.418 0.000 1.161 85 S CA -0.851 57.213 58.200 -0.227 0.000 0.820 85 S CB 2.027 65.129 63.200 -0.164 0.000 1.137 85 S HN 0.660 nan 8.310 nan 0.000 0.470 86 Q N 1.052 120.819 119.800 -0.055 0.000 2.394 86 Q HA 0.748 5.087 4.340 -0.001 0.000 0.273 86 Q C -1.906 174.197 176.000 0.172 0.000 1.089 86 Q CA -0.477 55.306 55.803 -0.033 0.000 0.812 86 Q CB 2.054 30.766 28.738 -0.043 0.000 1.353 86 Q HN 0.675 nan 8.270 nan 0.000 0.438 87 D N 0.158 120.664 120.400 0.177 0.000 2.918 87 D HA 0.171 4.810 4.640 -0.001 0.000 0.342 87 D C -1.459 174.958 176.300 0.195 0.000 1.403 87 D CA -0.274 53.894 54.000 0.279 0.000 0.776 87 D CB 1.679 42.764 40.800 0.475 0.000 1.365 87 D HN 0.563 nan 8.370 nan 0.000 0.468 88 T N 1.074 115.730 114.554 0.170 0.000 2.795 88 T HA 0.553 4.903 4.350 -0.001 0.000 0.282 88 T C -0.232 174.503 174.700 0.058 0.000 0.980 88 T CA -0.372 61.784 62.100 0.094 0.000 1.012 88 T CB 0.748 69.661 68.868 0.074 0.000 0.936 88 T HN 0.271 nan 8.240 nan 0.000 0.457 89 L N 2.980 124.211 121.223 0.014 0.000 2.322 89 L HA 0.803 5.142 4.340 -0.001 0.000 0.279 89 L C -0.229 176.610 176.870 -0.052 0.000 1.036 89 L CA -0.002 54.810 54.840 -0.046 0.000 0.807 89 L CB 1.944 43.956 42.059 -0.078 0.000 1.226 89 L HN 0.545 nan 8.230 nan 0.000 0.433 90 S N 5.252 120.918 115.700 -0.056 0.000 2.647 90 S HA 0.631 5.100 4.470 -0.001 0.000 0.300 90 S C -0.803 173.758 174.600 -0.065 0.000 1.129 90 S CA -0.694 57.476 58.200 -0.051 0.000 1.029 90 S CB 0.481 63.672 63.200 -0.014 0.000 1.007 90 S HN 0.539 nan 8.310 nan 0.000 0.484 91 I N 5.300 125.811 120.570 -0.098 0.000 2.347 91 I HA 0.383 4.552 4.170 -0.001 0.000 0.283 91 I C 1.391 177.490 176.117 -0.030 0.000 1.058 91 I CA -0.369 60.870 61.300 -0.101 0.000 1.202 91 I CB 0.041 37.887 38.000 -0.257 0.000 1.386 91 I HN 0.968 nan 8.210 nan 0.000 0.475 92 G N 6.002 114.813 108.800 0.019 0.000 2.629 92 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.313 92 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.313 92 G C 0.791 175.716 174.900 0.042 0.000 1.217 92 G CA 0.962 46.093 45.100 0.052 0.000 0.994 92 G HN 0.556 nan 8.290 nan 0.000 0.549 93 D N 0.421 120.864 120.400 0.071 0.000 2.144 93 D HA 0.037 4.676 4.640 -0.001 0.000 0.199 93 D C 1.391 177.702 176.300 0.019 0.000 0.984 93 D CA 0.928 54.984 54.000 0.093 0.000 0.834 93 D CB -0.136 40.822 40.800 0.263 0.000 0.955 93 D HN 0.374 nan 8.370 nan 0.000 0.465 94 L N 0.456 121.638 121.223 -0.067 0.000 2.282 94 L HA 0.330 4.669 4.340 -0.001 0.000 0.288 94 L C 0.171 176.979 176.870 -0.102 0.000 1.033 94 L CA -0.412 54.342 54.840 -0.144 0.000 0.807 94 L CB 2.037 43.932 42.059 -0.273 0.000 1.209 94 L HN -0.260 nan 8.230 nan 0.000 0.423 95 T N 4.155 118.666 114.554 -0.073 0.000 2.907 95 T HA 0.480 4.830 4.350 -0.001 0.000 0.284 95 T C -0.217 174.444 174.700 -0.065 0.000 1.004 95 T CA -0.291 61.777 62.100 -0.052 0.000 1.063 95 T CB 1.780 70.635 68.868 -0.022 0.000 0.992 95 T HN 0.466 nan 8.240 nan 0.000 0.483 96 I N 3.880 124.415 120.570 -0.058 0.000 2.437 96 I HA 0.463 4.632 4.170 -0.001 0.000 0.279 96 I C -3.181 172.924 176.117 -0.018 0.000 1.028 96 I CA -2.709 58.560 61.300 -0.052 0.000 1.142 96 I CB 1.917 39.872 38.000 -0.075 0.000 1.266 96 I HN 0.350 nan 8.210 nan 0.000 0.461 97 P HA 0.402 nan 4.420 nan 0.000 0.285 97 P C -1.279 176.030 177.300 0.015 0.000 1.269 97 P CA -0.298 62.810 63.100 0.014 0.000 0.844 97 P CB 0.659 32.365 31.700 0.011 0.000 1.094 98 K N -0.794 119.626 120.400 0.033 0.000 3.241 98 K HA -0.186 4.134 4.320 -0.001 0.000 0.270 98 K C -0.328 176.284 176.600 0.020 0.000 1.118 98 K CA 0.185 56.485 56.287 0.022 0.000 0.792 98 K CB -1.452 31.052 32.500 0.006 0.000 1.283 98 K HN 0.363 nan 8.250 nan 0.000 0.480 99 Q N 2.124 121.953 119.800 0.048 0.000 2.390 99 Q HA 0.138 4.478 4.340 -0.001 0.000 0.249 99 Q C -0.820 175.207 176.000 0.044 0.000 0.996 99 Q CA -0.230 55.606 55.803 0.054 0.000 0.899 99 Q CB 0.704 29.486 28.738 0.073 0.000 1.216 99 Q HN 0.104 nan 8.270 nan 0.000 0.465 100 D N 4.534 124.923 120.400 -0.019 0.000 2.350 100 D HA 0.250 4.889 4.640 -0.001 0.000 0.249 100 D C 0.015 176.271 176.300 -0.074 0.000 1.119 100 D CA 0.260 54.191 54.000 -0.113 0.000 0.886 100 D CB 0.438 41.171 40.800 -0.111 0.000 1.195 100 D HN 0.453 nan 8.370 nan 0.000 0.437 101 F N -0.667 119.200 119.950 -0.139 0.000 2.922 101 F HA 0.802 5.329 4.527 -0.001 0.000 0.345 101 F C -1.414 174.209 175.800 -0.295 0.000 1.209 101 F CA -1.625 56.238 58.000 -0.228 0.000 1.018 101 F CB 0.869 39.709 39.000 -0.267 0.000 1.472 101 F HN 0.249 nan 8.300 nan 0.000 0.521 102 A N 0.761 123.617 122.820 0.059 0.000 2.335 102 A HA 0.543 4.862 4.320 -0.001 0.000 0.304 102 A C -1.048 176.502 177.584 -0.056 0.000 1.118 102 A CA -0.701 51.176 52.037 -0.267 0.000 0.757 102 A CB 0.504 18.909 19.000 -0.993 0.000 1.188 102 A HN 0.786 nan 8.150 nan 0.000 0.460 103 E N 2.407 122.483 120.200 -0.206 0.000 2.259 103 E HA 0.543 4.892 4.350 -0.001 0.000 0.281 103 E C 0.127 176.586 176.600 -0.235 0.000 1.037 103 E CA -0.412 55.909 56.400 -0.131 0.000 0.854 103 E CB 1.333 31.029 29.700 -0.008 0.000 1.051 103 E HN 0.632 nan 8.360 nan 0.000 0.409 104 A N 3.311 126.064 122.820 -0.112 0.000 2.450 104 A HA 0.179 4.498 4.320 -0.001 0.000 0.255 104 A C 1.094 178.621 177.584 -0.094 0.000 1.096 104 A CA -0.001 51.935 52.037 -0.169 0.000 0.778 104 A CB 0.401 19.214 19.000 -0.312 0.000 1.031 104 A HN 0.836 nan 8.150 nan 0.000 0.494 105 T N -0.765 113.752 114.554 -0.060 0.000 3.039 105 T HA 0.211 4.560 4.350 -0.001 0.000 0.250 105 T C 0.821 175.528 174.700 0.012 0.000 1.052 105 T CA 0.769 62.879 62.100 0.016 0.000 1.125 105 T CB -0.190 68.734 68.868 0.092 0.000 0.908 105 T HN 1.240 nan 8.240 nan 0.000 0.473 106 S N 0.712 116.399 115.700 -0.022 0.000 2.594 106 S HA 0.531 5.001 4.470 -0.001 0.000 0.296 106 S C -1.458 173.115 174.600 -0.044 0.000 1.124 106 S CA -0.746 57.448 58.200 -0.011 0.000 1.011 106 S CB 1.782 64.987 63.200 0.009 0.000 1.016 106 S HN 0.374 nan 8.310 nan 0.000 0.485 107 E N 3.775 123.979 120.200 0.007 0.000 3.132 107 E HA 0.312 4.661 4.350 -0.001 0.000 0.241 107 E C -2.640 174.055 176.600 0.159 0.000 1.196 107 E CA -1.714 54.717 56.400 0.051 0.000 0.869 107 E CB 1.334 31.031 29.700 -0.005 0.000 1.387 107 E HN 0.536 nan 8.360 nan 0.000 0.393 108 P HA 0.315 nan 4.420 nan 0.000 0.275 108 P C 0.699 178.106 177.300 0.177 0.000 1.266 108 P CA 0.290 63.471 63.100 0.135 0.000 0.793 108 P CB 0.763 32.520 31.700 0.095 0.000 1.074 109 G N -0.629 108.251 108.800 0.134 0.000 2.681 109 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.220 109 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.220 109 G C -0.118 174.869 174.900 0.145 0.000 1.353 109 G CA -0.205 44.970 45.100 0.125 0.000 0.872 109 G HN 0.415 nan 8.290 nan 0.000 0.557 110 L N 0.647 121.960 121.223 0.150 0.000 2.470 110 L HA 0.170 4.510 4.340 -0.001 0.000 0.219 110 L C 3.115 180.139 176.870 0.256 0.000 1.071 110 L CA 2.232 57.218 54.840 0.243 0.000 0.850 110 L CB -2.105 40.198 42.059 0.406 0.000 1.040 110 L HN 0.865 nan 8.230 nan 0.000 0.475 111 T N 1.500 116.083 114.554 0.048 0.000 2.572 111 T HA -0.308 4.042 4.350 -0.001 0.000 0.258 111 T C 1.699 176.292 174.700 -0.179 0.000 1.154 111 T CA 2.483 64.479 62.100 -0.174 0.000 1.157 111 T CB -0.873 67.657 68.868 -0.563 0.000 0.856 111 T HN 0.186 nan 8.240 nan 0.000 0.443 112 F N 1.822 121.882 119.950 0.184 0.000 2.456 112 F HA 0.368 4.894 4.527 -0.001 0.000 0.298 112 F C 2.669 178.463 175.800 -0.011 0.000 1.104 112 F CA 0.075 58.084 58.000 0.015 0.000 1.435 112 F CB -1.037 37.999 39.000 0.060 0.000 1.078 112 F HN 0.201 nan 8.300 nan 0.000 0.546 113 A N 0.528 123.480 122.820 0.220 0.000 1.858 113 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 113 A C 1.952 179.517 177.584 -0.033 0.000 1.190 113 A CA 1.479 53.585 52.037 0.115 0.000 0.617 113 A CB -1.377 17.620 19.000 -0.005 0.000 0.827 113 A HN 0.306 nan 8.150 nan 0.000 0.443 114 F N 0.940 120.913 119.950 0.039 0.000 2.333 114 F HA 0.068 4.595 4.527 -0.001 0.000 0.300 114 F C 1.885 177.670 175.800 -0.026 0.000 1.083 114 F CA 0.248 58.261 58.000 0.022 0.000 1.395 114 F CB -0.750 38.275 39.000 0.041 0.000 1.056 114 F HN 0.244 nan 8.300 nan 0.000 0.529 115 G N -0.095 108.717 108.800 0.020 0.000 2.544 115 G HA2 0.081 4.040 3.960 -0.001 0.000 0.242 115 G HA3 0.081 4.040 3.960 -0.001 0.000 0.242 115 G C 0.693 175.407 174.900 -0.310 0.000 1.247 115 G CA -0.394 44.490 45.100 -0.361 0.000 0.840 115 G HN 0.222 nan 8.290 nan 0.000 0.578 116 K N 0.166 120.356 120.400 -0.351 0.000 2.358 116 K HA 0.168 4.487 4.320 -0.001 0.000 0.200 116 K C -0.132 176.186 176.600 -0.472 0.000 1.030 116 K CA -0.174 55.904 56.287 -0.348 0.000 1.097 116 K CB 0.186 32.422 32.500 -0.441 0.000 0.862 116 K HN 0.537 nan 8.250 nan 0.000 0.534 117 F N -0.769 118.949 119.950 -0.388 0.000 2.422 117 F HA 0.367 4.893 4.527 -0.001 0.000 0.333 117 F C 0.577 176.178 175.800 -0.331 0.000 1.095 117 F CA -1.105 56.643 58.000 -0.422 0.000 1.038 117 F CB 0.785 39.602 39.000 -0.305 0.000 1.156 117 F HN -0.170 nan 8.300 nan 0.000 0.483 118 D N 1.394 121.750 120.400 -0.073 0.000 2.249 118 D HA 0.214 4.853 4.640 -0.001 0.000 0.205 118 D C 0.898 177.124 176.300 -0.122 0.000 0.962 118 D CA 1.110 55.035 54.000 -0.125 0.000 0.860 118 D CB 0.479 41.361 40.800 0.137 0.000 0.955 118 D HN 0.793 nan 8.370 nan 0.000 0.505 119 G N -0.135 108.524 108.800 -0.235 0.000 2.650 119 G HA2 0.580 4.540 3.960 -0.001 0.000 0.310 119 G HA3 0.580 4.540 3.960 -0.001 0.000 0.310 119 G C -1.641 172.745 174.900 -0.857 0.000 1.270 119 G CA -0.712 43.714 45.100 -1.123 0.000 0.810 119 G HN -0.000 nan 8.290 nan 0.000 0.493 120 I N 0.154 119.930 120.570 -1.324 0.000 2.689 120 I HA 0.506 4.675 4.170 -0.001 0.000 0.299 120 I C -1.244 174.542 176.117 -0.551 0.000 1.059 120 I CA -0.982 59.858 61.300 -0.767 0.000 1.055 120 I CB 2.445 40.078 38.000 -0.612 0.000 1.243 120 I HN 0.414 nan 8.210 nan 0.000 0.425 121 L N 4.943 125.985 121.223 -0.303 0.000 2.345 121 L HA 0.749 5.089 4.340 -0.001 0.000 0.274 121 L C -0.070 176.749 176.870 -0.085 0.000 0.999 121 L CA -0.219 54.508 54.840 -0.187 0.000 0.849 121 L CB 0.820 42.774 42.059 -0.176 0.000 1.220 121 L HN 0.595 nan 8.230 nan 0.000 0.422 122 G N 3.863 112.656 108.800 -0.011 0.000 2.527 122 G HA2 0.445 4.404 3.960 -0.001 0.000 0.248 122 G HA3 0.445 4.404 3.960 -0.001 0.000 0.248 122 G C 0.162 175.087 174.900 0.042 0.000 1.231 122 G CA -0.516 44.613 45.100 0.048 0.000 0.838 122 G HN 0.757 nan 8.290 nan 0.000 0.570 123 L N 1.701 122.957 121.223 0.054 0.000 3.184 123 L HA 0.279 4.618 4.340 -0.001 0.000 0.283 123 L C 1.510 178.608 176.870 0.381 0.000 1.218 123 L CA -0.323 54.533 54.840 0.027 0.000 1.028 123 L CB 0.338 42.205 42.059 -0.320 0.000 1.400 123 L HN 0.638 nan 8.230 nan 0.000 0.591 124 G N -1.035 107.970 108.800 0.342 0.000 2.588 124 G HA2 0.241 4.201 3.960 -0.001 0.000 0.281 124 G HA3 0.241 4.201 3.960 -0.001 0.000 0.281 124 G C -0.855 174.175 174.900 0.215 0.000 1.236 124 G CA -0.257 45.048 45.100 0.343 0.000 0.969 124 G HN -0.122 nan 8.290 nan 0.000 0.504 125 Y N 0.104 120.351 120.300 -0.089 0.000 2.426 125 Y HA 0.049 4.599 4.550 -0.001 0.000 0.344 125 Y C 2.141 178.021 175.900 -0.033 0.000 1.256 125 Y CA 0.441 58.537 58.100 -0.006 0.000 1.451 125 Y CB 0.745 39.106 38.460 -0.164 0.000 1.342 125 Y HN 0.699 nan 8.280 nan 0.000 0.600 126 D N -1.334 119.062 120.400 -0.008 0.000 2.123 126 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 126 D C 1.594 177.818 176.300 -0.127 0.000 0.992 126 D CA 2.138 55.939 54.000 -0.332 0.000 0.833 126 D CB -1.265 39.084 40.800 -0.752 0.000 0.954 126 D HN 0.605 nan 8.370 nan 0.000 0.455 127 T N 0.149 114.678 114.554 -0.041 0.000 2.837 127 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 127 T C 1.422 176.074 174.700 -0.080 0.000 1.077 127 T CA 1.476 63.546 62.100 -0.051 0.000 1.133 127 T CB -0.336 68.498 68.868 -0.057 0.000 0.830 127 T HN 0.502 nan 8.240 nan 0.000 0.512 128 I N -0.620 119.902 120.570 -0.079 0.000 4.026 128 I HA 0.352 4.522 4.170 -0.001 0.000 0.324 128 I C 0.028 176.116 176.117 -0.048 0.000 1.474 128 I CA -0.216 61.023 61.300 -0.102 0.000 1.107 128 I CB 0.336 38.217 38.000 -0.198 0.000 1.345 128 I HN -0.053 nan 8.210 nan 0.000 0.531 129 S N 1.697 117.379 115.700 -0.031 0.000 2.481 129 S HA 0.348 4.817 4.470 -0.001 0.000 0.276 129 S C 0.196 174.818 174.600 0.036 0.000 1.247 129 S CA -0.194 58.012 58.200 0.010 0.000 1.053 129 S CB 0.702 63.883 63.200 -0.032 0.000 0.925 129 S HN 0.220 nan 8.310 nan 0.000 0.491 130 V N 5.874 125.853 119.914 0.109 0.000 2.673 130 V HA 0.079 4.199 4.120 -0.001 0.000 0.303 130 V C 0.731 176.914 176.094 0.148 0.000 1.046 130 V CA 0.361 62.735 62.300 0.123 0.000 1.126 130 V CB 0.304 32.232 31.823 0.174 0.000 0.934 130 V HN 1.069 nan 8.190 nan 0.000 0.487 131 D N 2.268 122.720 120.400 0.087 0.000 3.039 131 D HA -0.224 4.416 4.640 -0.001 0.000 0.222 131 D C 0.892 177.217 176.300 0.041 0.000 1.179 131 D CA 1.266 55.311 54.000 0.076 0.000 0.880 131 D CB -0.822 40.060 40.800 0.136 0.000 1.115 131 D HN 0.997 nan 8.370 nan 0.000 0.416 132 K N -2.411 118.001 120.400 0.020 0.000 2.975 132 K HA -0.239 4.080 4.320 -0.001 0.000 0.257 132 K C 0.197 176.784 176.600 -0.022 0.000 1.005 132 K CA 0.657 56.935 56.287 -0.014 0.000 0.738 132 K CB -1.941 30.541 32.500 -0.030 0.000 1.236 132 K HN 0.243 nan 8.250 nan 0.000 0.483 133 V N 1.264 121.177 119.914 -0.001 0.000 2.763 133 V HA -0.039 4.080 4.120 -0.001 0.000 0.306 133 V C 1.218 177.281 176.094 -0.051 0.000 1.059 133 V CA -0.189 62.099 62.300 -0.019 0.000 1.138 133 V CB 1.387 33.201 31.823 -0.015 0.000 0.940 133 V HN 0.122 nan 8.190 nan 0.000 0.489 134 V N 7.864 127.745 119.914 -0.054 0.000 2.508 134 V HA 0.182 4.302 4.120 -0.001 0.000 0.281 134 V C -1.897 174.169 176.094 -0.047 0.000 1.041 134 V CA -1.256 60.995 62.300 -0.082 0.000 1.016 134 V CB 1.010 32.810 31.823 -0.038 0.000 0.984 134 V HN 0.806 nan 8.190 nan 0.000 0.478 135 P HA 0.219 nan 4.420 nan 0.000 0.275 135 P C -2.188 175.186 177.300 0.125 0.000 1.228 135 P CA -1.695 61.434 63.100 0.048 0.000 0.786 135 P CB 0.334 32.092 31.700 0.096 0.000 0.927 136 P HA -0.237 nan 4.420 nan 0.000 0.216 136 P C 1.365 178.721 177.300 0.094 0.000 1.167 136 P CA 1.409 64.531 63.100 0.037 0.000 0.914 136 P CB -0.443 31.233 31.700 -0.039 0.000 0.793 137 F N -1.723 118.226 119.950 -0.002 0.000 2.236 137 F HA -0.234 4.293 4.527 -0.001 0.000 0.302 137 F C 1.875 177.730 175.800 0.091 0.000 1.073 137 F CA 1.443 59.452 58.000 0.016 0.000 1.336 137 F CB -0.621 38.398 39.000 0.032 0.000 1.040 137 F HN -0.085 nan 8.300 nan 0.000 0.507 138 Y N -0.352 119.961 120.300 0.022 0.000 2.243 138 Y HA -0.107 4.442 4.550 -0.001 0.000 0.293 138 Y C 2.326 178.167 175.900 -0.098 0.000 1.124 138 Y CA 1.136 59.203 58.100 -0.055 0.000 1.159 138 Y CB -1.228 37.242 38.460 0.015 0.000 1.008 138 Y HN -0.027 nan 8.280 nan 0.000 0.527 139 N N 0.489 119.234 118.700 0.076 0.000 2.018 139 N HA -0.217 4.522 4.740 -0.001 0.000 0.196 139 N C 2.048 177.521 175.510 -0.062 0.000 1.043 139 N CA 1.764 54.816 53.050 0.004 0.000 0.856 139 N CB -0.930 37.551 38.487 -0.009 0.000 1.042 139 N HN 0.343 nan 8.380 nan 0.000 0.423 140 A N 0.388 123.139 122.820 -0.114 0.000 2.084 140 A HA -0.132 4.187 4.320 -0.001 0.000 0.221 140 A C 2.240 179.697 177.584 -0.211 0.000 1.161 140 A CA 1.126 53.060 52.037 -0.172 0.000 0.653 140 A CB -0.649 18.226 19.000 -0.209 0.000 0.802 140 A HN 0.316 nan 8.150 nan 0.000 0.457 141 I N -1.862 118.551 120.570 -0.261 0.000 2.494 141 I HA -0.162 4.008 4.170 -0.001 0.000 0.250 141 I C 2.697 178.741 176.117 -0.121 0.000 1.112 141 I CA 0.636 61.791 61.300 -0.240 0.000 1.438 141 I CB -0.348 37.460 38.000 -0.319 0.000 1.111 141 I HN 0.383 nan 8.210 nan 0.000 0.431 142 Q N 1.026 120.772 119.800 -0.090 0.000 2.096 142 Q HA -0.272 4.067 4.340 -0.001 0.000 0.208 142 Q C 1.341 177.318 176.000 -0.038 0.000 0.993 142 Q CA 1.705 57.484 55.803 -0.040 0.000 0.862 142 Q CB -0.071 28.663 28.738 -0.006 0.000 0.915 142 Q HN 0.603 nan 8.270 nan 0.000 0.416 143 Q N 0.217 119.988 119.800 -0.049 0.000 2.225 143 Q HA 0.043 4.382 4.340 -0.001 0.000 0.222 143 Q C -0.473 175.501 176.000 -0.044 0.000 0.887 143 Q CA -0.194 55.584 55.803 -0.041 0.000 0.958 143 Q CB 0.329 29.043 28.738 -0.041 0.000 1.058 143 Q HN 0.230 nan 8.270 nan 0.000 0.459 144 D N 0.672 121.044 120.400 -0.047 0.000 2.782 144 D HA -0.229 4.411 4.640 -0.001 0.000 0.231 144 D C 0.578 176.859 176.300 -0.032 0.000 1.163 144 D CA 0.439 54.417 54.000 -0.037 0.000 0.680 144 D CB -0.352 40.436 40.800 -0.019 0.000 1.062 144 D HN 0.487 nan 8.370 nan 0.000 0.425 145 L N -0.905 120.285 121.223 -0.055 0.000 2.217 145 L HA -0.003 4.336 4.340 -0.001 0.000 0.211 145 L C 1.213 178.056 176.870 -0.045 0.000 1.107 145 L CA 0.971 55.771 54.840 -0.068 0.000 0.783 145 L CB 0.009 41.997 42.059 -0.118 0.000 0.919 145 L HN 0.068 nan 8.230 nan 0.000 0.442 146 L N -1.234 119.971 121.223 -0.030 0.000 2.354 146 L HA 0.265 4.604 4.340 -0.001 0.000 0.269 146 L C 0.483 177.391 176.870 0.064 0.000 1.005 146 L CA -0.614 54.258 54.840 0.053 0.000 0.819 146 L CB 1.839 43.917 42.059 0.031 0.000 1.311 146 L HN -0.206 nan 8.230 nan 0.000 0.423 147 D N 0.489 120.955 120.400 0.110 0.000 2.194 147 D HA -0.003 4.636 4.640 -0.001 0.000 0.204 147 D C -0.067 176.276 176.300 0.071 0.000 0.964 147 D CA 1.215 55.263 54.000 0.081 0.000 0.846 147 D CB 0.431 41.282 40.800 0.085 0.000 0.962 147 D HN 0.528 nan 8.370 nan 0.000 0.490 148 E N 0.007 120.269 120.200 0.102 0.000 2.293 148 E HA 0.266 4.615 4.350 -0.001 0.000 0.270 148 E C -0.533 176.152 176.600 0.141 0.000 0.879 148 E CA -0.698 55.761 56.400 0.098 0.000 0.756 148 E CB 2.160 31.918 29.700 0.096 0.000 1.208 148 E HN -0.189 nan 8.360 nan 0.000 0.428 149 K N 3.969 124.441 120.400 0.120 0.000 2.155 149 K HA 0.177 4.497 4.320 -0.001 0.000 0.240 149 K C -0.079 176.746 176.600 0.374 0.000 1.193 149 K CA -0.041 56.366 56.287 0.199 0.000 1.104 149 K CB -0.337 32.220 32.500 0.095 0.000 1.558 149 K HN 0.512 nan 8.250 nan 0.000 0.313 150 R N 0.666 121.465 120.500 0.500 0.000 2.690 150 R HA 0.416 4.756 4.340 -0.001 0.000 0.269 150 R C -1.385 175.083 176.300 0.280 0.000 1.037 150 R CA -0.796 55.460 56.100 0.261 0.000 0.877 150 R CB 0.947 31.287 30.300 0.067 0.000 1.255 150 R HN 0.111 nan 8.270 nan 0.000 0.467 151 F N -0.554 119.344 119.950 -0.087 0.000 2.654 151 F HA 0.988 5.514 4.527 -0.001 0.000 0.334 151 F C -1.169 174.491 175.800 -0.234 0.000 1.078 151 F CA -0.912 56.937 58.000 -0.251 0.000 0.986 151 F CB 1.692 40.379 39.000 -0.523 0.000 1.362 151 F HN 0.900 nan 8.300 nan 0.000 0.498 152 A N 0.522 123.225 122.820 -0.195 0.000 2.612 152 A HA 0.786 5.106 4.320 -0.001 0.000 0.293 152 A C -2.328 175.060 177.584 -0.326 0.000 1.075 152 A CA -0.609 51.288 52.037 -0.233 0.000 0.680 152 A CB 1.111 19.975 19.000 -0.227 0.000 1.279 152 A HN 0.685 nan 8.150 nan 0.000 0.411 153 F N 0.257 119.965 119.950 -0.402 0.000 2.540 153 F HA 0.580 5.106 4.527 -0.001 0.000 0.317 153 F C -0.754 174.951 175.800 -0.159 0.000 1.104 153 F CA -0.227 57.631 58.000 -0.236 0.000 0.913 153 F CB 2.250 41.133 39.000 -0.195 0.000 1.170 153 F HN 0.604 nan 8.300 nan 0.000 0.450 154 Y N 5.001 125.396 120.300 0.158 0.000 2.338 154 Y HA 0.681 5.231 4.550 -0.001 0.000 0.328 154 Y C -1.726 174.239 175.900 0.107 0.000 0.965 154 Y CA -0.874 57.380 58.100 0.256 0.000 1.208 154 Y CB 0.838 39.524 38.460 0.376 0.000 1.132 154 Y HN 0.459 nan 8.280 nan 0.000 0.469 155 L N 6.558 127.374 121.223 -0.678 0.000 2.295 155 L HA 0.654 4.994 4.340 -0.001 0.000 0.285 155 L C 0.801 177.314 176.870 -0.595 0.000 1.035 155 L CA -0.850 53.626 54.840 -0.608 0.000 0.806 155 L CB 1.504 43.143 42.059 -0.700 0.000 1.214 155 L HN 0.864 nan 8.230 nan 0.000 0.426 156 G N 1.012 109.742 108.800 -0.117 0.000 2.547 156 G HA2 0.214 4.173 3.960 -0.001 0.000 0.291 156 G HA3 0.214 4.173 3.960 -0.001 0.000 0.291 156 G C -1.173 173.798 174.900 0.119 0.000 1.211 156 G CA -0.291 44.815 45.100 0.010 0.000 0.950 156 G HN 0.529 nan 8.290 nan 0.000 0.504 157 D N -0.394 120.052 120.400 0.076 0.000 2.248 157 D HA 0.365 5.004 4.640 -0.001 0.000 0.246 157 D C 0.338 176.662 176.300 0.040 0.000 1.027 157 D CA -0.225 53.811 54.000 0.060 0.000 0.853 157 D CB 1.392 42.210 40.800 0.031 0.000 1.243 157 D HN 0.343 nan 8.370 nan 0.000 0.462 158 T N 0.527 115.089 114.554 0.012 0.000 2.771 158 T HA 0.187 4.536 4.350 -0.001 0.000 0.277 158 T C 1.186 175.884 174.700 -0.003 0.000 0.919 158 T CA -0.143 61.953 62.100 -0.007 0.000 1.163 158 T CB 0.117 68.964 68.868 -0.035 0.000 0.876 158 T HN 0.454 nan 8.240 nan 0.000 0.545 159 T N 0.210 114.786 114.554 0.035 0.000 3.280 159 T HA 0.195 4.545 4.350 -0.001 0.000 0.256 159 T C 1.445 176.166 174.700 0.034 0.000 0.995 159 T CA -0.365 61.751 62.100 0.027 0.000 1.144 159 T CB 0.033 68.913 68.868 0.019 0.000 1.140 159 T HN 0.437 nan 8.240 nan 0.000 0.423 160 E N 1.582 121.803 120.200 0.035 0.000 2.112 160 E HA -0.027 4.323 4.350 -0.001 0.000 0.190 160 E C 2.046 178.676 176.600 0.050 0.000 0.979 160 E CA 0.645 57.066 56.400 0.036 0.000 0.814 160 E CB -0.258 29.457 29.700 0.026 0.000 0.762 160 E HN 0.556 nan 8.360 nan 0.000 0.460 161 N N -0.262 118.479 118.700 0.069 0.000 2.027 161 N HA -0.288 4.452 4.740 -0.001 0.000 0.200 161 N C 1.521 177.115 175.510 0.139 0.000 1.042 161 N CA 2.488 55.603 53.050 0.109 0.000 0.871 161 N CB -0.117 38.457 38.487 0.145 0.000 1.063 161 N HN 0.258 nan 8.380 nan 0.000 0.438 162 G N -1.087 107.799 108.800 0.143 0.000 3.163 162 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.227 162 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.227 162 G C 0.503 175.552 174.900 0.249 0.000 1.300 162 G CA 0.752 45.942 45.100 0.150 0.000 0.867 162 G HN 1.171 nan 8.290 nan 0.000 0.533 163 G N -1.221 107.730 108.800 0.252 0.000 2.368 163 G HA2 0.568 4.527 3.960 -0.001 0.000 0.302 163 G HA3 0.568 4.527 3.960 -0.001 0.000 0.302 163 G C -1.278 173.771 174.900 0.248 0.000 1.329 163 G CA 0.578 45.843 45.100 0.276 0.000 0.935 163 G HN 1.309 nan 8.290 nan 0.000 0.590 164 E N -0.788 119.549 120.200 0.230 0.000 2.343 164 E HA 0.589 4.938 4.350 -0.001 0.000 0.288 164 E C -0.338 176.190 176.600 -0.121 0.000 0.907 164 E CA -0.424 56.029 56.400 0.087 0.000 0.792 164 E CB 1.479 31.255 29.700 0.127 0.000 1.275 164 E HN 1.339 nan 8.360 nan 0.000 0.402 165 A N 2.815 125.445 122.820 -0.317 0.000 2.303 165 A HA 0.737 5.057 4.320 -0.001 0.000 0.317 165 A C -0.522 176.750 177.584 -0.520 0.000 1.149 165 A CA -0.379 51.206 52.037 -0.753 0.000 0.822 165 A CB 1.598 19.923 19.000 -1.126 0.000 1.131 165 A HN 0.473 nan 8.150 nan 0.000 0.493 166 T N 2.049 116.246 114.554 -0.594 0.000 2.890 166 T HA 0.503 4.852 4.350 -0.001 0.000 0.295 166 T C -1.197 173.318 174.700 -0.308 0.000 0.993 166 T CA 0.078 62.012 62.100 -0.276 0.000 0.979 166 T CB 0.107 68.950 68.868 -0.041 0.000 0.967 166 T HN 0.334 nan 8.240 nan 0.000 0.441 167 F N 2.292 122.342 119.950 0.166 0.000 2.361 167 F HA 0.588 5.114 4.527 -0.001 0.000 0.364 167 F C 1.351 177.361 175.800 0.350 0.000 1.120 167 F CA -0.220 57.949 58.000 0.282 0.000 1.102 167 F CB 1.277 40.411 39.000 0.222 0.000 1.183 167 F HN 0.869 nan 8.300 nan 0.000 0.476 168 G N 1.491 110.580 108.800 0.482 0.000 2.231 168 G HA2 0.074 4.033 3.960 -0.001 0.000 0.206 168 G HA3 0.074 4.033 3.960 -0.001 0.000 0.206 168 G C 0.208 175.249 174.900 0.235 0.000 0.996 168 G CA -0.320 45.002 45.100 0.369 0.000 0.645 168 G HN 1.223 nan 8.290 nan 0.000 0.498 169 G N -0.625 108.291 108.800 0.193 0.000 2.731 169 G HA2 0.813 4.772 3.960 -0.001 0.000 0.309 169 G HA3 0.813 4.772 3.960 -0.001 0.000 0.309 169 G C -0.943 174.041 174.900 0.141 0.000 1.273 169 G CA -0.084 45.100 45.100 0.140 0.000 0.798 169 G HN 1.337 nan 8.290 nan 0.000 0.509 170 I N -2.120 118.549 120.570 0.164 0.000 2.934 170 I HA 0.700 4.870 4.170 -0.001 0.000 0.306 170 I C -1.933 174.333 176.117 0.248 0.000 1.110 170 I CA -0.931 60.519 61.300 0.249 0.000 1.019 170 I CB 2.708 40.903 38.000 0.324 0.000 1.227 170 I HN 0.336 nan 8.210 nan 0.000 0.434 171 D N 3.378 123.961 120.400 0.305 0.000 2.280 171 D HA 0.223 4.862 4.640 -0.001 0.000 0.236 171 D C 0.405 176.696 176.300 -0.014 0.000 1.082 171 D CA -0.111 53.948 54.000 0.098 0.000 0.834 171 D CB 1.630 42.448 40.800 0.029 0.000 1.100 171 D HN 0.615 nan 8.370 nan 0.000 0.486 172 E N 1.248 121.365 120.200 -0.139 0.000 2.435 172 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 172 E C 1.166 177.401 176.600 -0.609 0.000 1.029 172 E CA 0.264 56.380 56.400 -0.473 0.000 0.865 172 E CB 0.244 29.765 29.700 -0.297 0.000 0.833 172 E HN 0.459 nan 8.360 nan 0.000 0.510 173 S N 0.283 115.745 115.700 -0.397 0.000 2.631 173 S HA 0.135 4.604 4.470 -0.001 0.000 0.217 173 S C 1.379 175.720 174.600 -0.432 0.000 0.958 173 S CA -0.028 57.952 58.200 -0.366 0.000 0.920 173 S CB 0.190 63.239 63.200 -0.252 0.000 0.776 173 S HN 0.016 nan 8.310 nan 0.000 0.517 174 K N 0.522 120.596 120.400 -0.544 0.000 2.374 174 K HA 0.308 4.627 4.320 -0.001 0.000 0.202 174 K C -0.338 176.034 176.600 -0.379 0.000 1.040 174 K CA 0.032 55.981 56.287 -0.564 0.000 1.085 174 K CB 0.519 32.640 32.500 -0.632 0.000 0.873 174 K HN 0.649 nan 8.250 nan 0.000 0.539 175 F N 0.301 119.979 119.950 -0.453 0.000 2.664 175 F HA 0.574 5.100 4.527 -0.001 0.000 0.317 175 F C -1.497 174.199 175.800 -0.173 0.000 1.108 175 F CA -1.439 56.392 58.000 -0.281 0.000 0.957 175 F CB 1.001 39.824 39.000 -0.295 0.000 1.365 175 F HN -0.275 nan 8.300 nan 0.000 0.475 176 K N 0.838 121.306 120.400 0.114 0.000 2.498 176 K HA 0.835 5.155 4.320 -0.001 0.000 0.254 176 K C -0.255 176.421 176.600 0.126 0.000 0.933 176 K CA -0.644 55.651 56.287 0.012 0.000 0.806 176 K CB 1.901 34.373 32.500 -0.048 0.000 1.301 176 K HN 1.720 nan 8.250 nan 0.000 0.432 177 G N 1.431 110.281 108.800 0.084 0.000 2.587 177 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.212 177 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.212 177 G C -1.468 173.520 174.900 0.146 0.000 1.327 177 G CA -0.378 44.779 45.100 0.095 0.000 0.898 177 G HN 0.681 nan 8.290 nan 0.000 0.551 178 D N -0.013 120.444 120.400 0.094 0.000 2.253 178 D HA 0.614 5.254 4.640 -0.001 0.000 0.249 178 D C 0.810 177.107 176.300 -0.004 0.000 1.049 178 D CA -0.169 53.873 54.000 0.070 0.000 0.929 178 D CB 1.142 41.966 40.800 0.040 0.000 1.176 178 D HN 0.530 nan 8.370 nan 0.000 0.437 179 I N 0.866 121.378 120.570 -0.096 0.000 2.472 179 I HA 0.136 4.305 4.170 -0.001 0.000 0.290 179 I C 0.516 176.348 176.117 -0.474 0.000 1.016 179 I CA -0.029 61.047 61.300 -0.372 0.000 1.348 179 I CB 1.094 38.757 38.000 -0.560 0.000 1.417 179 I HN 0.029 nan 8.210 nan 0.000 0.521 180 T N 4.775 119.009 114.554 -0.534 0.000 2.758 180 T HA 0.299 4.648 4.350 -0.001 0.000 0.285 180 T C -0.873 173.442 174.700 -0.642 0.000 0.981 180 T CA -0.361 61.443 62.100 -0.494 0.000 0.965 180 T CB 0.333 69.038 68.868 -0.271 0.000 0.927 180 T HN 0.291 nan 8.240 nan 0.000 0.448 181 W N 3.691 124.911 121.300 -0.134 0.000 2.322 181 W HA 0.562 5.222 4.660 -0.001 0.000 0.307 181 W C -0.417 176.075 176.519 -0.045 0.000 1.220 181 W CA -0.875 56.418 57.345 -0.086 0.000 1.210 181 W CB 0.471 29.904 29.460 -0.045 0.000 1.223 181 W HN 0.358 nan 8.180 nan 0.000 0.511 182 L N 6.850 128.169 121.223 0.159 0.000 2.319 182 L HA 0.414 4.753 4.340 -0.001 0.000 0.281 182 L C -2.052 174.911 176.870 0.155 0.000 1.005 182 L CA -2.270 52.654 54.840 0.139 0.000 0.828 182 L CB 1.288 43.367 42.059 0.035 0.000 1.227 182 L HN 0.073 nan 8.230 nan 0.000 0.415 183 P HA 0.065 nan 4.420 nan 0.000 0.276 183 P C -0.125 177.243 177.300 0.113 0.000 1.243 183 P CA -0.214 62.970 63.100 0.140 0.000 0.768 183 P CB 1.015 32.788 31.700 0.121 0.000 0.856 184 V N 5.364 125.357 119.914 0.133 0.000 2.584 184 V HA -0.094 4.025 4.120 -0.001 0.000 0.303 184 V C 2.240 178.348 176.094 0.022 0.000 1.035 184 V CA 0.670 63.025 62.300 0.092 0.000 1.172 184 V CB -0.262 31.629 31.823 0.114 0.000 0.896 184 V HN 0.634 nan 8.190 nan 0.000 0.486 185 R N 4.098 124.599 120.500 0.002 0.000 2.080 185 R HA 0.116 4.456 4.340 -0.001 0.000 0.222 185 R C 1.126 177.395 176.300 -0.050 0.000 1.107 185 R CA 0.750 56.846 56.100 -0.007 0.000 0.980 185 R CB 0.245 30.551 30.300 0.010 0.000 0.879 185 R HN 0.678 nan 8.270 nan 0.000 0.439 186 R N 0.629 121.071 120.500 -0.097 0.000 2.514 186 R HA 0.160 4.499 4.340 -0.001 0.000 0.296 186 R C -1.199 174.916 176.300 -0.308 0.000 1.012 186 R CA -0.580 55.432 56.100 -0.147 0.000 0.897 186 R CB 1.367 31.613 30.300 -0.089 0.000 1.184 186 R HN -0.071 nan 8.270 nan 0.000 0.440 187 K N 3.071 123.204 120.400 -0.446 0.000 2.360 187 K HA 0.095 4.414 4.320 -0.001 0.000 0.225 187 K C 0.387 176.540 176.600 -0.745 0.000 1.246 187 K CA 0.295 56.038 56.287 -0.907 0.000 1.198 187 K CB 0.577 32.529 32.500 -0.913 0.000 1.348 187 K HN 0.589 nan 8.250 nan 0.000 0.232 188 A N -0.054 122.446 122.820 -0.534 0.000 1.917 188 A HA 0.150 4.470 4.320 -0.001 0.000 0.200 188 A C 0.888 178.306 177.584 -0.276 0.000 1.671 188 A CA 0.002 51.812 52.037 -0.379 0.000 1.034 188 A CB 0.082 18.837 19.000 -0.409 0.000 1.057 188 A HN 0.457 nan 8.150 nan 0.000 0.507 189 Y N -3.831 116.373 120.300 -0.161 0.000 2.426 189 Y HA 0.251 4.800 4.550 -0.001 0.000 0.249 189 Y C -0.180 175.799 175.900 0.132 0.000 1.103 189 Y CA -0.523 57.571 58.100 -0.011 0.000 1.256 189 Y CB 0.306 38.754 38.460 -0.021 0.000 1.208 189 Y HN 0.392 nan 8.280 nan 0.000 0.519 190 W N 1.677 123.143 121.300 0.276 0.000 2.870 190 W HA -0.193 4.467 4.660 -0.001 0.000 0.339 190 W C 0.062 176.594 176.519 0.022 0.000 1.324 190 W CA 0.074 57.560 57.345 0.235 0.000 0.611 190 W CB -1.553 28.110 29.460 0.338 0.000 2.426 190 W HN 0.123 nan 8.180 nan 0.000 1.145 191 E N 1.640 121.929 120.200 0.148 0.000 2.152 191 E HA 0.426 4.776 4.350 -0.001 0.000 0.285 191 E C 0.480 177.054 176.600 -0.045 0.000 1.043 191 E CA -0.369 56.028 56.400 -0.004 0.000 0.839 191 E CB 0.940 30.631 29.700 -0.015 0.000 1.069 191 E HN 0.152 nan 8.360 nan 0.000 0.399 192 V N 1.498 121.317 119.914 -0.159 0.000 3.193 192 V HA 0.504 4.624 4.120 -0.001 0.000 0.320 192 V C -0.060 176.015 176.094 -0.032 0.000 1.112 192 V CA -1.152 61.077 62.300 -0.119 0.000 1.026 192 V CB 1.385 33.073 31.823 -0.224 0.000 1.128 192 V HN 0.635 nan 8.190 nan 0.000 0.452 193 K N 1.116 121.562 120.400 0.076 0.000 2.339 193 K HA 0.342 4.661 4.320 -0.001 0.000 0.286 193 K C -1.236 175.554 176.600 0.317 0.000 1.050 193 K CA -0.372 56.014 56.287 0.165 0.000 0.956 193 K CB 0.441 33.039 32.500 0.163 0.000 0.990 193 K HN 0.639 nan 8.250 nan 0.000 0.475 194 F N 4.254 124.304 119.950 0.168 0.000 2.334 194 F HA 0.190 4.716 4.527 -0.001 0.000 0.367 194 F C 0.494 176.401 175.800 0.178 0.000 1.115 194 F CA -0.625 57.535 58.000 0.266 0.000 1.116 194 F CB 0.791 39.939 39.000 0.247 0.000 1.230 194 F HN 0.703 nan 8.300 nan 0.000 0.484 195 E N 2.838 123.096 120.200 0.098 0.000 2.251 195 E HA 0.289 4.638 4.350 -0.001 0.000 0.194 195 E C 0.601 177.062 176.600 -0.232 0.000 0.964 195 E CA 0.164 56.530 56.400 -0.057 0.000 0.868 195 E CB 0.582 30.322 29.700 0.067 0.000 0.828 195 E HN 0.691 nan 8.360 nan 0.000 0.481 196 G N 0.852 109.463 108.800 -0.315 0.000 2.742 196 G HA2 0.568 4.528 3.960 -0.001 0.000 0.296 196 G HA3 0.568 4.528 3.960 -0.001 0.000 0.296 196 G C -1.885 172.638 174.900 -0.628 0.000 1.436 196 G CA -0.598 44.230 45.100 -0.454 0.000 0.928 196 G HN 0.062 nan 8.290 nan 0.000 0.520 197 I N 0.962 120.959 120.570 -0.956 0.000 2.586 197 I HA 0.766 4.935 4.170 -0.001 0.000 0.288 197 I C -0.230 175.403 176.117 -0.807 0.000 1.147 197 I CA -0.267 60.623 61.300 -0.684 0.000 1.047 197 I CB 1.829 39.616 38.000 -0.354 0.000 1.244 197 I HN 0.958 nan 8.210 nan 0.000 0.429 198 G N 6.936 115.398 108.800 -0.564 0.000 2.720 198 G HA2 0.645 4.605 3.960 -0.001 0.000 0.295 198 G HA3 0.645 4.605 3.960 -0.001 0.000 0.295 198 G C -2.416 172.385 174.900 -0.165 0.000 1.437 198 G CA -0.689 44.219 45.100 -0.320 0.000 0.886 198 G HN 0.822 nan 8.290 nan 0.000 0.509 199 L N 1.150 122.294 121.223 -0.132 0.000 2.434 199 L HA 0.760 5.099 4.340 -0.001 0.000 0.260 199 L C 0.920 177.758 176.870 -0.053 0.000 0.983 199 L CA 0.760 55.534 54.840 -0.110 0.000 0.820 199 L CB 1.936 43.872 42.059 -0.205 0.000 1.361 199 L HN 2.041 nan 8.230 nan 0.000 0.410 200 G N 3.031 111.819 108.800 -0.021 0.000 2.596 200 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.304 200 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.304 200 G C 0.326 175.224 174.900 -0.003 0.000 1.189 200 G CA 0.668 45.763 45.100 -0.009 0.000 0.986 200 G HN 0.786 nan 8.290 nan 0.000 0.548 201 D N 2.927 123.323 120.400 -0.007 0.000 2.328 201 D HA 0.267 4.907 4.640 -0.001 0.000 0.221 201 D C 0.554 176.854 176.300 -0.001 0.000 1.072 201 D CA 0.703 54.701 54.000 -0.004 0.000 0.850 201 D CB 0.227 41.023 40.800 -0.006 0.000 0.922 201 D HN 0.617 nan 8.370 nan 0.000 0.516 202 E N 0.171 120.370 120.200 -0.002 0.000 2.274 202 E HA 0.204 4.554 4.350 -0.001 0.000 0.269 202 E C -1.323 175.287 176.600 0.017 0.000 0.891 202 E CA -0.729 55.672 56.400 0.000 0.000 0.784 202 E CB 2.149 31.832 29.700 -0.029 0.000 1.225 202 E HN 0.005 nan 8.360 nan 0.000 0.412 203 Y N 2.042 122.286 120.300 -0.093 0.000 2.328 203 Y HA 0.554 5.103 4.550 -0.001 0.000 0.333 203 Y C -0.737 175.090 175.900 -0.122 0.000 0.958 203 Y CA -0.779 57.253 58.100 -0.114 0.000 1.167 203 Y CB 1.077 39.473 38.460 -0.105 0.000 1.151 203 Y HN 0.674 nan 8.280 nan 0.000 0.470 204 A N 5.713 128.297 122.820 -0.393 0.000 2.331 204 A HA 0.416 4.735 4.320 -0.001 0.000 0.283 204 A C -0.580 176.765 177.584 -0.398 0.000 1.142 204 A CA -0.577 51.269 52.037 -0.319 0.000 0.812 204 A CB 0.322 19.113 19.000 -0.347 0.000 1.074 204 A HN 0.853 nan 8.150 nan 0.000 0.497 205 E N 1.462 121.561 120.200 -0.168 0.000 2.191 205 E HA 0.562 4.911 4.350 -0.001 0.000 0.278 205 E C -1.141 175.303 176.600 -0.260 0.000 0.972 205 E CA -0.336 55.995 56.400 -0.116 0.000 0.804 205 E CB 1.576 31.279 29.700 0.006 0.000 1.110 205 E HN 0.590 nan 8.360 nan 0.000 0.394 206 L N 1.966 122.988 121.223 -0.334 0.000 2.362 206 L HA 0.498 4.838 4.340 -0.001 0.000 0.271 206 L C -0.165 176.562 176.870 -0.239 0.000 1.002 206 L CA -0.778 53.764 54.840 -0.498 0.000 0.818 206 L CB 1.768 43.245 42.059 -0.970 0.000 1.298 206 L HN 0.415 nan 8.230 nan 0.000 0.420 207 E N 0.903 121.048 120.200 -0.093 0.000 2.222 207 E HA 0.360 4.710 4.350 -0.001 0.000 0.267 207 E C -0.476 176.289 176.600 0.275 0.000 0.884 207 E CA -0.642 55.804 56.400 0.077 0.000 0.764 207 E CB 1.905 31.635 29.700 0.050 0.000 1.169 207 E HN 0.640 nan 8.360 nan 0.000 0.413 208 S N 1.211 117.028 115.700 0.194 0.000 3.682 208 S HA -0.175 4.294 4.470 -0.001 0.000 0.354 208 S C -0.770 173.914 174.600 0.140 0.000 1.034 208 S CA 0.709 58.997 58.200 0.146 0.000 1.084 208 S CB -1.302 61.945 63.200 0.078 0.000 0.903 208 S HN 0.454 nan 8.310 nan 0.000 0.470 209 H N -0.255 118.853 119.070 0.064 0.000 2.469 209 H HA 0.683 5.238 4.556 -0.001 0.000 0.342 209 H C 0.668 176.098 175.328 0.171 0.000 1.115 209 H CA 0.579 56.701 56.048 0.123 0.000 1.204 209 H CB 1.523 31.354 29.762 0.115 0.000 1.492 209 H HN 0.346 nan 8.280 nan 0.000 0.499 213 A N 3.253 125.824 122.820 -0.415 0.000 2.310 213 A HA 0.597 4.917 4.320 -0.001 0.000 0.300 213 A C 0.091 177.490 177.584 -0.309 0.000 1.269 213 A CA -0.316 51.508 52.037 -0.355 0.000 0.909 213 A CB -0.272 18.396 19.000 -0.554 0.000 1.144 213 A HN 0.814 nan 8.150 nan 0.000 0.540 214 I N 3.313 123.758 120.570 -0.208 0.000 2.311 214 I HA 0.142 4.311 4.170 -0.001 0.000 0.297 214 I C -0.265 175.848 176.117 -0.007 0.000 1.131 214 I CA 0.161 61.346 61.300 -0.191 0.000 1.289 214 I CB 0.020 37.863 38.000 -0.262 0.000 1.446 214 I HN 0.497 nan 8.210 nan 0.000 0.524 215 D N 4.835 125.171 120.400 -0.106 0.000 2.453 215 D HA 0.175 4.814 4.640 -0.001 0.000 0.238 215 D C 1.250 177.446 176.300 -0.174 0.000 1.088 215 D CA -0.295 53.643 54.000 -0.104 0.000 0.854 215 D CB 1.431 42.173 40.800 -0.097 0.000 1.076 215 D HN 0.575 nan 8.370 nan 0.000 0.533 216 T N -0.244 114.128 114.554 -0.303 0.000 3.085 216 T HA 0.088 4.437 4.350 -0.001 0.000 0.263 216 T C 1.561 176.117 174.700 -0.241 0.000 1.127 216 T CA 0.423 62.277 62.100 -0.411 0.000 1.103 216 T CB 0.188 68.522 68.868 -0.891 0.000 0.921 216 T HN 0.292 nan 8.240 nan 0.000 0.510 217 G N 0.823 109.529 108.800 -0.157 0.000 3.042 217 G HA2 0.286 4.246 3.960 -0.001 0.000 0.212 217 G HA3 0.286 4.246 3.960 -0.001 0.000 0.212 217 G C 0.171 175.043 174.900 -0.047 0.000 1.166 217 G CA -0.259 44.780 45.100 -0.101 0.000 0.767 217 G HN 0.507 nan 8.290 nan 0.000 0.546 218 T N 0.178 114.714 114.554 -0.031 0.000 2.794 218 T HA 0.363 4.713 4.350 -0.001 0.000 0.280 218 T C 1.193 175.910 174.700 0.029 0.000 0.987 218 T CA -0.412 61.692 62.100 0.007 0.000 0.993 218 T CB 1.972 70.843 68.868 0.004 0.000 0.939 218 T HN -0.016 nan 8.240 nan 0.000 0.449 219 S N 2.151 117.886 115.700 0.058 0.000 2.355 219 S HA 0.082 4.551 4.470 -0.001 0.000 0.222 219 S C 1.064 175.712 174.600 0.080 0.000 1.031 219 S CA 0.795 59.047 58.200 0.087 0.000 0.993 219 S CB -0.169 63.083 63.200 0.087 0.000 0.859 219 S HN 0.473 nan 8.310 nan 0.000 0.453 220 L N -0.138 121.124 121.223 0.066 0.000 2.902 220 L HA 0.560 4.900 4.340 -0.001 0.000 0.229 220 L C -0.492 176.414 176.870 0.059 0.000 1.324 220 L CA -0.790 54.093 54.840 0.072 0.000 1.230 220 L CB 0.315 42.415 42.059 0.069 0.000 2.134 220 L HN 0.092 nan 8.230 nan 0.000 0.567 221 I N 0.055 120.665 120.570 0.067 0.000 2.418 221 I HA 0.243 4.412 4.170 -0.001 0.000 0.287 221 I C -0.395 175.748 176.117 0.043 0.000 1.008 221 I CA -0.357 60.971 61.300 0.047 0.000 1.104 221 I CB 1.934 39.998 38.000 0.107 0.000 1.264 221 I HN 0.508 nan 8.210 nan 0.000 0.438 222 T N 5.654 120.224 114.554 0.026 0.000 2.824 222 T HA 0.814 5.163 4.350 -0.001 0.000 0.280 222 T C -0.607 174.128 174.700 0.059 0.000 0.995 222 T CA -0.558 61.573 62.100 0.053 0.000 1.009 222 T CB 1.101 70.026 68.868 0.096 0.000 0.955 222 T HN 0.384 nan 8.240 nan 0.000 0.452 223 L N 2.862 124.127 121.223 0.070 0.000 2.309 223 L HA 0.615 4.954 4.340 -0.001 0.000 0.261 223 L C -2.517 174.423 176.870 0.117 0.000 1.021 223 L CA -3.188 51.720 54.840 0.114 0.000 0.823 223 L CB 1.883 44.026 42.059 0.140 0.000 1.366 223 L HN 0.371 nan 8.230 nan 0.000 0.423 224 P HA -0.071 nan 4.420 nan 0.000 0.264 224 P C 0.526 177.869 177.300 0.072 0.000 1.179 224 P CA 0.266 63.444 63.100 0.129 0.000 0.763 224 P CB 0.667 32.480 31.700 0.188 0.000 0.806 225 S N 2.186 117.908 115.700 0.038 0.000 2.400 225 S HA -0.147 4.322 4.470 -0.001 0.000 0.232 225 S C 2.107 176.719 174.600 0.019 0.000 1.025 225 S CA 1.556 59.768 58.200 0.020 0.000 0.993 225 S CB -1.496 61.713 63.200 0.014 0.000 0.808 225 S HN 0.543 nan 8.310 nan 0.000 0.478 226 G N 1.331 110.148 108.800 0.028 0.000 2.421 226 G HA2 0.100 4.060 3.960 -0.001 0.000 0.217 226 G HA3 0.100 4.060 3.960 -0.001 0.000 0.217 226 G C 1.452 176.351 174.900 -0.001 0.000 1.143 226 G CA 0.577 45.687 45.100 0.016 0.000 0.784 226 G HN 0.509 nan 8.290 nan 0.000 0.541 227 L N 0.454 121.684 121.223 0.011 0.000 2.141 227 L HA -0.009 4.331 4.340 -0.001 0.000 0.209 227 L C 3.255 180.097 176.870 -0.046 0.000 1.094 227 L CA 0.931 55.760 54.840 -0.017 0.000 0.763 227 L CB -0.221 41.859 42.059 0.035 0.000 0.908 227 L HN 0.328 nan 8.230 nan 0.000 0.437 228 A N -0.474 122.319 122.820 -0.044 0.000 1.975 228 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 228 A C 2.121 179.602 177.584 -0.172 0.000 1.170 228 A CA 0.839 52.811 52.037 -0.109 0.000 0.656 228 A CB -0.208 18.728 19.000 -0.108 0.000 0.821 228 A HN 0.354 nan 8.150 nan 0.000 0.449 229 E N -0.729 119.409 120.200 -0.104 0.000 2.106 229 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 229 E C 1.982 178.553 176.600 -0.048 0.000 0.984 229 E CA 1.350 57.714 56.400 -0.060 0.000 0.806 229 E CB -0.229 29.481 29.700 0.017 0.000 0.750 229 E HN 0.770 nan 8.360 nan 0.000 0.458 230 M N 0.592 120.158 119.600 -0.057 0.000 2.066 230 M HA -0.197 4.282 4.480 -0.001 0.000 0.259 230 M C 2.107 178.359 176.300 -0.080 0.000 1.074 230 M CA 1.703 56.968 55.300 -0.058 0.000 1.114 230 M CB -0.157 32.402 32.600 -0.068 0.000 1.306 230 M HN 0.023 nan 8.290 nan 0.000 0.411 231 I N 1.201 121.701 120.570 -0.116 0.000 2.194 231 I HA -0.357 3.813 4.170 -0.001 0.000 0.246 231 I C 1.936 177.981 176.117 -0.120 0.000 1.093 231 I CA 2.102 63.314 61.300 -0.147 0.000 1.355 231 I CB -0.673 37.211 38.000 -0.195 0.000 1.046 231 I HN 0.501 nan 8.210 nan 0.000 0.413 232 N N -0.125 118.495 118.700 -0.134 0.000 2.244 232 N HA -0.119 4.621 4.740 -0.001 0.000 0.183 232 N C 1.905 177.416 175.510 0.002 0.000 1.016 232 N CA 0.936 53.925 53.050 -0.102 0.000 0.866 232 N CB -0.152 38.150 38.487 -0.308 0.000 0.980 232 N HN 0.374 nan 8.380 nan 0.000 0.430 233 A N 1.497 124.317 122.820 0.000 0.000 1.873 233 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 233 A C 1.923 179.515 177.584 0.012 0.000 1.186 233 A CA 1.219 53.274 52.037 0.029 0.000 0.616 233 A CB -0.374 18.638 19.000 0.019 0.000 0.823 233 A HN 0.250 nan 8.150 nan 0.000 0.442 234 E N -0.197 119.995 120.200 -0.014 0.000 2.153 234 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 234 E C 1.684 178.283 176.600 -0.001 0.000 0.988 234 E CA 1.390 57.780 56.400 -0.018 0.000 0.811 234 E CB -0.323 29.349 29.700 -0.047 0.000 0.746 234 E HN 0.916 nan 8.360 nan 0.000 0.466 235 I N -3.873 116.703 120.570 0.011 0.000 3.875 235 I HA 0.355 4.524 4.170 -0.001 0.000 0.329 235 I C 1.168 177.317 176.117 0.053 0.000 1.295 235 I CA 0.507 61.838 61.300 0.051 0.000 1.129 235 I CB 0.372 38.446 38.000 0.122 0.000 1.008 235 I HN 0.097 nan 8.210 nan 0.000 0.413 236 G N 1.629 110.456 108.800 0.044 0.000 2.176 236 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.253 236 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.253 236 G C 0.448 175.385 174.900 0.062 0.000 0.979 236 G CA -0.029 45.097 45.100 0.043 0.000 0.641 236 G HN 0.912 nan 8.290 nan 0.000 0.530 237 A N -0.074 122.802 122.820 0.093 0.000 2.454 237 A HA 0.677 4.997 4.320 -0.001 0.000 0.260 237 A C 0.348 178.053 177.584 0.201 0.000 1.106 237 A CA 0.593 52.716 52.037 0.142 0.000 0.780 237 A CB 0.500 19.603 19.000 0.173 0.000 1.044 237 A HN 0.304 nan 8.150 nan 0.000 0.498 238 K N 1.222 121.682 120.400 0.101 0.000 2.164 238 K HA 0.279 4.598 4.320 -0.001 0.000 0.258 238 K C 0.116 176.626 176.600 -0.151 0.000 0.951 238 K CA -0.446 55.855 56.287 0.024 0.000 0.844 238 K CB 1.417 33.910 32.500 -0.011 0.000 1.099 238 K HN 0.596 nan 8.250 nan 0.000 0.435 239 K N 2.464 122.615 120.400 -0.416 0.000 2.054 239 K HA 0.108 4.427 4.320 -0.001 0.000 0.242 239 K C 0.063 176.498 176.600 -0.275 0.000 1.157 239 K CA -0.103 55.794 56.287 -0.650 0.000 1.079 239 K CB -0.475 31.505 32.500 -0.868 0.000 1.331 239 K HN 0.808 nan 8.250 nan 0.000 0.317 240 G N 2.776 111.457 108.800 -0.199 0.000 2.570 240 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.276 240 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.276 240 G C 0.920 175.786 174.900 -0.057 0.000 1.346 240 G CA -0.047 44.970 45.100 -0.138 0.000 1.034 240 G HN 0.963 nan 8.290 nan 0.000 0.512 241 W N -1.278 119.994 121.300 -0.047 0.000 2.034 241 W HA -0.313 4.346 4.660 -0.001 0.000 0.353 241 W C 0.021 176.517 176.519 -0.039 0.000 1.594 241 W CA 1.748 59.072 57.345 -0.035 0.000 1.772 241 W CB -1.219 28.226 29.460 -0.025 0.000 0.982 241 W HN 0.478 nan 8.180 nan 0.000 0.473 242 T N 0.715 115.354 114.554 0.141 0.000 3.428 242 T HA 0.432 4.781 4.350 -0.001 0.000 0.301 242 T C 0.727 175.440 174.700 0.022 0.000 1.323 242 T CA 0.302 62.462 62.100 0.101 0.000 1.647 242 T CB -0.127 68.817 68.868 0.126 0.000 0.871 242 T HN 0.740 nan 8.240 nan 0.000 0.627 243 G N 2.172 110.959 108.800 -0.021 0.000 2.225 243 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.272 243 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.272 243 G C 0.107 174.984 174.900 -0.038 0.000 0.996 243 G CA 0.909 45.979 45.100 -0.050 0.000 0.710 243 G HN 0.612 nan 8.290 nan 0.000 0.522 244 Q N -1.088 118.685 119.800 -0.046 0.000 2.306 244 Q HA 0.668 5.007 4.340 -0.001 0.000 0.265 244 Q C -0.745 175.246 176.000 -0.016 0.000 1.022 244 Q CA -0.970 54.843 55.803 0.017 0.000 0.853 244 Q CB 0.762 29.503 28.738 0.004 0.000 1.327 244 Q HN 0.248 nan 8.270 nan 0.000 0.449 245 Y N 1.487 121.777 120.300 -0.016 0.000 2.404 245 Y HA 0.332 4.882 4.550 -0.001 0.000 0.344 245 Y C 0.332 176.209 175.900 -0.038 0.000 0.995 245 Y CA -0.052 58.037 58.100 -0.019 0.000 1.201 245 Y CB 1.049 39.510 38.460 0.002 0.000 1.151 245 Y HN 0.574 nan 8.280 nan 0.000 0.517 246 T N 2.978 117.546 114.554 0.024 0.000 2.940 246 T HA 0.872 5.221 4.350 -0.001 0.000 0.288 246 T C -0.638 174.056 174.700 -0.009 0.000 1.033 246 T CA -0.954 61.129 62.100 -0.028 0.000 1.033 246 T CB 1.554 70.338 68.868 -0.140 0.000 1.079 246 T HN 0.558 nan 8.240 nan 0.000 0.496 247 L N -1.495 119.714 121.223 -0.024 0.000 2.415 247 L HA 0.779 5.118 4.340 -0.001 0.000 0.256 247 L C -1.129 175.717 176.870 -0.039 0.000 1.010 247 L CA -1.292 53.537 54.840 -0.018 0.000 0.826 247 L CB 1.728 43.789 42.059 0.002 0.000 1.405 247 L HN 0.499 nan 8.230 nan 0.000 0.410 248 D N 0.558 120.939 120.400 -0.031 0.000 2.358 248 D HA 0.137 4.776 4.640 -0.001 0.000 0.258 248 D C 0.827 177.104 176.300 -0.039 0.000 1.223 248 D CA -0.203 53.777 54.000 -0.033 0.000 0.886 248 D CB 1.433 42.221 40.800 -0.021 0.000 1.120 248 D HN 0.716 nan 8.370 nan 0.000 0.482 249 c N 3.356 121.933 118.600 -0.038 0.000 2.399 249 c HA -0.120 4.450 4.570 -0.001 0.000 0.296 249 c C 1.769 175.842 174.090 -0.028 0.000 1.415 249 c CA 0.556 56.862 56.329 -0.037 0.000 1.798 249 c CB -1.618 40.884 42.510 -0.013 0.000 1.802 249 c HN 0.685 nan 8.230 nan 0.000 0.549 250 N N 0.121 118.810 118.700 -0.018 0.000 2.412 250 N HA -0.058 4.681 4.740 -0.001 0.000 0.184 250 N C 1.549 177.048 175.510 -0.017 0.000 1.101 250 N CA 1.086 54.132 53.050 -0.006 0.000 0.881 250 N CB -0.049 38.442 38.487 0.006 0.000 0.969 250 N HN 0.677 nan 8.380 nan 0.000 0.459 251 T N -1.424 113.107 114.554 -0.037 0.000 3.067 251 T HA 0.087 4.436 4.350 -0.001 0.000 0.261 251 T C 1.658 176.310 174.700 -0.080 0.000 1.110 251 T CA 0.142 62.218 62.100 -0.040 0.000 1.113 251 T CB 0.007 68.857 68.868 -0.030 0.000 0.917 251 T HN 0.081 nan 8.240 nan 0.000 0.499 252 R N 1.455 121.862 120.500 -0.156 0.000 2.159 252 R HA -0.058 4.281 4.340 -0.001 0.000 0.237 252 R C 1.572 177.743 176.300 -0.216 0.000 1.131 252 R CA 1.470 57.378 56.100 -0.321 0.000 0.982 252 R CB -0.342 29.544 30.300 -0.690 0.000 0.868 252 R HN 0.394 nan 8.270 nan 0.000 0.453 253 D N 0.065 120.433 120.400 -0.054 0.000 2.347 253 D HA -0.037 4.603 4.640 -0.001 0.000 0.215 253 D C 0.442 176.755 176.300 0.021 0.000 0.976 253 D CA 0.876 54.899 54.000 0.037 0.000 0.884 253 D CB 0.032 40.885 40.800 0.088 0.000 0.915 253 D HN 0.384 nan 8.370 nan 0.000 0.526 254 N N -0.580 118.119 118.700 -0.003 0.000 2.187 254 N HA 0.160 4.900 4.740 -0.001 0.000 0.212 254 N C 0.058 175.574 175.510 0.010 0.000 1.152 254 N CA -0.121 52.934 53.050 0.008 0.000 0.872 254 N CB 1.132 39.623 38.487 0.008 0.000 1.025 254 N HN -0.015 nan 8.380 nan 0.000 0.514 255 L N 1.207 122.429 121.223 -0.001 0.000 2.399 255 L HA 0.556 4.895 4.340 -0.001 0.000 0.265 255 L C -1.957 174.961 176.870 0.079 0.000 1.089 255 L CA -1.803 53.062 54.840 0.042 0.000 0.802 255 L CB 0.629 42.718 42.059 0.049 0.000 1.180 255 L HN -0.055 nan 8.230 nan 0.000 0.454 256 P HA 0.285 nan 4.420 nan 0.000 0.286 256 P C -1.512 175.900 177.300 0.186 0.000 1.292 256 P CA -0.747 62.417 63.100 0.107 0.000 0.842 256 P CB 0.676 32.409 31.700 0.055 0.000 1.207 257 D N -0.037 120.449 120.400 0.143 0.000 2.424 257 D HA 0.179 4.819 4.640 -0.001 0.000 0.244 257 D C -0.207 176.141 176.300 0.081 0.000 1.134 257 D CA 0.201 54.302 54.000 0.169 0.000 0.881 257 D CB 0.004 40.879 40.800 0.125 0.000 1.191 257 D HN 0.103 nan 8.370 nan 0.000 0.445 258 L N 3.526 124.798 121.223 0.082 0.000 2.312 258 L HA 0.431 4.770 4.340 -0.001 0.000 0.281 258 L C -0.726 176.105 176.870 -0.066 0.000 1.070 258 L CA -0.164 54.583 54.840 -0.155 0.000 0.805 258 L CB 0.772 42.632 42.059 -0.331 0.000 1.174 258 L HN 0.334 nan 8.230 nan 0.000 0.434 259 I N 5.522 125.983 120.570 -0.182 0.000 2.382 259 I HA 0.289 4.458 4.170 -0.001 0.000 0.285 259 I C -0.914 175.103 176.117 -0.166 0.000 1.007 259 I CA -0.364 60.912 61.300 -0.040 0.000 1.142 259 I CB 0.882 38.912 38.000 0.050 0.000 1.289 259 I HN 0.425 nan 8.210 nan 0.000 0.453 260 F N 4.216 124.183 119.950 0.028 0.000 2.399 260 F HA 0.370 4.896 4.527 -0.001 0.000 0.328 260 F C 0.488 176.213 175.800 -0.125 0.000 1.084 260 F CA -0.626 57.314 58.000 -0.100 0.000 1.053 260 F CB 1.138 39.866 39.000 -0.453 0.000 1.209 260 F HN 0.407 nan 8.300 nan 0.000 0.502 261 N N 1.336 120.098 118.700 0.103 0.000 2.448 261 N HA 0.439 5.178 4.740 -0.001 0.000 0.279 261 N C -2.024 173.671 175.510 0.307 0.000 1.025 261 N CA -0.424 52.717 53.050 0.151 0.000 0.898 261 N CB 0.676 39.264 38.487 0.169 0.000 1.303 261 N HN 0.250 nan 8.380 nan 0.000 0.495 262 F N 2.866 123.096 119.950 0.467 0.000 2.402 262 F HA 0.390 4.916 4.527 -0.001 0.000 0.355 262 F C 1.084 177.088 175.800 0.340 0.000 1.123 262 F CA -1.086 57.119 58.000 0.342 0.000 1.021 262 F CB 0.924 40.032 39.000 0.179 0.000 1.160 262 F HN 0.606 nan 8.300 nan 0.000 0.451 263 N N 1.969 120.922 118.700 0.422 0.000 2.681 263 N HA -0.226 4.514 4.740 -0.001 0.000 0.250 263 N C 1.005 176.654 175.510 0.231 0.000 1.133 263 N CA 1.643 54.879 53.050 0.310 0.000 0.732 263 N CB -0.838 37.862 38.487 0.355 0.000 1.107 263 N HN 1.157 nan 8.380 nan 0.000 0.559 264 G N -3.747 105.150 108.800 0.162 0.000 2.195 264 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.224 264 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.224 264 G C -0.232 174.503 174.900 -0.275 0.000 0.990 264 G CA 0.172 45.225 45.100 -0.078 0.000 0.639 264 G HN 0.407 nan 8.290 nan 0.000 0.514 265 Y N 0.724 121.107 120.300 0.139 0.000 2.487 265 Y HA 0.686 5.235 4.550 -0.001 0.000 0.337 265 Y C 0.267 176.074 175.900 -0.154 0.000 1.076 265 Y CA -1.193 56.895 58.100 -0.021 0.000 1.115 265 Y CB 1.366 39.820 38.460 -0.011 0.000 1.235 265 Y HN 0.002 nan 8.280 nan 0.000 0.468 266 N N 1.869 120.426 118.700 -0.239 0.000 2.430 266 N HA 0.397 5.136 4.740 -0.001 0.000 0.292 266 N C -1.688 173.394 175.510 -0.713 0.000 1.051 266 N CA -0.434 52.464 53.050 -0.253 0.000 0.917 266 N CB 0.873 39.296 38.487 -0.106 0.000 1.164 266 N HN 0.396 nan 8.380 nan 0.000 0.484 267 F N 0.095 120.085 119.950 0.066 0.000 2.499 267 F HA 0.325 4.852 4.527 -0.001 0.000 0.333 267 F C 0.495 176.447 175.800 0.254 0.000 1.138 267 F CA -0.695 57.339 58.000 0.057 0.000 0.945 267 F CB 1.586 40.456 39.000 -0.216 0.000 1.181 267 F HN 0.061 nan 8.300 nan 0.000 0.435 268 T N 5.123 119.937 114.554 0.435 0.000 2.829 268 T HA 0.738 5.087 4.350 -0.001 0.000 0.282 268 T C -0.380 174.568 174.700 0.414 0.000 0.990 268 T CA -0.455 61.868 62.100 0.373 0.000 1.028 268 T CB 1.083 70.085 68.868 0.222 0.000 0.951 268 T HN 0.539 nan 8.240 nan 0.000 0.460 269 I N -0.488 120.320 120.570 0.397 0.000 2.582 269 I HA 0.866 5.035 4.170 -0.001 0.000 0.292 269 I C 0.361 176.690 176.117 0.354 0.000 1.066 269 I CA -1.027 60.496 61.300 0.372 0.000 1.053 269 I CB 1.710 39.961 38.000 0.419 0.000 1.241 269 I HN 0.654 nan 8.210 nan 0.000 0.421 270 G N 4.147 113.100 108.800 0.255 0.000 2.616 270 G HA2 0.462 4.422 3.960 -0.001 0.000 0.268 270 G HA3 0.462 4.422 3.960 -0.001 0.000 0.268 270 G C -1.851 173.070 174.900 0.034 0.000 1.213 270 G CA -1.276 43.941 45.100 0.194 0.000 0.926 270 G HN 0.621 nan 8.290 nan 0.000 0.523 271 P HA 0.015 nan 4.420 nan 0.000 0.245 271 P C 0.325 177.173 177.300 -0.753 0.000 1.212 271 P CA 0.621 63.145 63.100 -0.959 0.000 0.774 271 P CB 0.188 31.487 31.700 -0.668 0.000 0.999 272 Y N 0.219 120.373 120.300 -0.243 0.000 2.523 272 Y HA 0.003 4.553 4.550 -0.001 0.000 0.279 272 Y C 2.025 177.866 175.900 -0.099 0.000 1.139 272 Y CA 0.802 58.813 58.100 -0.148 0.000 1.296 272 Y CB -0.277 38.134 38.460 -0.081 0.000 1.045 272 Y HN -0.060 nan 8.280 nan 0.000 0.538 273 D N -1.040 119.379 120.400 0.031 0.000 2.355 273 D HA -0.121 4.519 4.640 -0.001 0.000 0.233 273 D C 1.617 177.985 176.300 0.114 0.000 0.997 273 D CA 1.075 55.129 54.000 0.091 0.000 0.920 273 D CB -0.741 40.154 40.800 0.157 0.000 1.063 273 D HN 0.472 nan 8.370 nan 0.000 0.465 274 Y N 1.565 121.932 120.300 0.112 0.000 2.619 274 Y HA 0.192 4.741 4.550 -0.001 0.000 0.308 274 Y C 0.594 176.525 175.900 0.052 0.000 1.192 274 Y CA -0.019 58.143 58.100 0.103 0.000 1.319 274 Y CB -0.798 37.732 38.460 0.116 0.000 1.030 274 Y HN -0.199 nan 8.280 nan 0.000 0.517 275 T N -1.183 113.287 114.554 -0.139 0.000 2.930 275 T HA 0.645 4.994 4.350 -0.001 0.000 0.290 275 T C -1.264 173.421 174.700 -0.024 0.000 1.052 275 T CA -0.907 61.135 62.100 -0.098 0.000 1.017 275 T CB 2.259 71.000 68.868 -0.212 0.000 1.137 275 T HN 0.281 nan 8.240 nan 0.000 0.511 276 L N 0.385 121.603 121.223 -0.007 0.000 2.431 276 L HA 0.655 4.995 4.340 -0.001 0.000 0.266 276 L C -0.739 176.130 176.870 -0.001 0.000 0.978 276 L CA -0.586 54.260 54.840 0.010 0.000 0.822 276 L CB 2.220 44.294 42.059 0.025 0.000 1.310 276 L HN 0.926 nan 8.230 nan 0.000 0.409 277 E N 3.077 123.281 120.200 0.006 0.000 2.089 277 E HA 0.460 4.809 4.350 -0.001 0.000 0.284 277 E C -1.472 175.121 176.600 -0.012 0.000 1.023 277 E CA -0.349 56.051 56.400 -0.000 0.000 0.819 277 E CB 1.077 30.787 29.700 0.016 0.000 1.076 277 E HN 0.493 nan 8.360 nan 0.000 0.396 278 V N 4.419 124.321 119.914 -0.020 0.000 2.289 278 V HA 0.129 4.248 4.120 -0.001 0.000 0.272 278 V C -0.303 175.780 176.094 -0.019 0.000 1.026 278 V CA -0.530 61.756 62.300 -0.023 0.000 0.807 278 V CB 0.923 32.732 31.823 -0.023 0.000 1.044 278 V HN 0.858 nan 8.190 nan 0.000 0.443 279 S N 3.850 119.543 115.700 -0.013 0.000 3.791 279 S HA -0.162 4.307 4.470 -0.001 0.000 0.393 279 S C 1.435 176.033 174.600 -0.004 0.000 0.936 279 S CA 1.271 59.470 58.200 -0.002 0.000 1.234 279 S CB -1.251 61.955 63.200 0.011 0.000 0.891 279 S HN 2.039 nan 8.310 nan 0.000 0.519 280 G N -0.378 108.418 108.800 -0.007 0.000 2.234 280 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 280 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 280 G C 0.023 174.908 174.900 -0.025 0.000 0.987 280 G CA 0.528 45.623 45.100 -0.008 0.000 0.625 280 G HN 1.906 nan 8.290 nan 0.000 0.532 281 S N -0.916 114.759 115.700 -0.042 0.000 2.513 281 S HA 0.694 5.163 4.470 -0.001 0.000 0.299 281 S C -0.098 174.467 174.600 -0.058 0.000 1.087 281 S CA -0.535 57.623 58.200 -0.070 0.000 1.012 281 S CB 2.376 65.499 63.200 -0.127 0.000 1.044 281 S HN 0.668 nan 8.310 nan 0.000 0.485 282 c N 2.985 121.550 118.600 -0.058 0.000 2.401 282 c HA 0.728 5.297 4.570 -0.001 0.000 0.365 282 c C 0.514 174.579 174.090 -0.041 0.000 1.250 282 c CA -0.734 55.568 56.329 -0.046 0.000 2.131 282 c CB -0.958 41.520 42.510 -0.052 0.000 2.445 282 c HN 0.895 nan 8.230 nan 0.000 0.550 283 I N 0.326 120.884 120.570 -0.020 0.000 2.785 283 I HA 0.625 4.794 4.170 -0.001 0.000 0.302 283 I C -0.062 176.077 176.117 0.038 0.000 1.069 283 I CA -0.246 61.059 61.300 0.008 0.000 1.045 283 I CB 1.635 39.642 38.000 0.011 0.000 1.236 283 I HN 0.470 nan 8.210 nan 0.000 0.429 284 S N 2.375 118.123 115.700 0.081 0.000 2.576 284 S HA 0.534 5.003 4.470 -0.001 0.000 0.276 284 S C 0.953 175.611 174.600 0.096 0.000 1.339 284 S CA 0.086 58.346 58.200 0.100 0.000 1.039 284 S CB 1.236 64.492 63.200 0.094 0.000 0.902 284 S HN 0.865 nan 8.310 nan 0.000 0.516 285 A N 4.673 127.570 122.820 0.128 0.000 2.275 285 A HA 0.303 4.622 4.320 -0.001 0.000 0.212 285 A C 0.406 178.052 177.584 0.104 0.000 1.201 285 A CA -0.026 52.084 52.037 0.122 0.000 0.843 285 A CB -0.133 18.960 19.000 0.155 0.000 0.873 285 A HN 0.692 nan 8.150 nan 0.000 0.492 286 I N 1.624 122.234 120.570 0.066 0.000 2.301 286 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 286 I C -0.224 175.846 176.117 -0.078 0.000 1.046 286 I CA 0.385 61.684 61.300 -0.002 0.000 1.282 286 I CB 0.011 37.983 38.000 -0.048 0.000 1.409 286 I HN -0.122 nan 8.210 nan 0.000 0.484 287 T N 8.744 123.283 114.554 -0.024 0.000 2.823 287 T HA 0.502 4.852 4.350 -0.001 0.000 0.279 287 T C -2.483 172.208 174.700 -0.015 0.000 0.998 287 T CA -1.231 60.864 62.100 -0.009 0.000 0.994 287 T CB 2.236 71.127 68.868 0.039 0.000 0.960 287 T HN 0.384 nan 8.240 nan 0.000 0.448 288 P HA 0.641 nan 4.420 nan 0.000 0.298 288 P C -1.169 176.125 177.300 -0.010 0.000 1.314 288 P CA -0.913 62.185 63.100 -0.003 0.000 0.854 288 P CB 1.338 33.046 31.700 0.013 0.000 1.019 289 M N 2.455 122.036 119.600 -0.032 0.000 2.255 289 M HA 0.327 4.807 4.480 -0.001 0.000 0.275 289 M C -2.049 174.130 176.300 -0.202 0.000 1.050 289 M CA -0.087 55.126 55.300 -0.144 0.000 0.978 289 M CB 1.528 34.045 32.600 -0.137 0.000 1.761 289 M HN 0.106 nan 8.290 nan 0.000 0.479 290 D N 4.448 124.684 120.400 -0.273 0.000 2.303 290 D HA 0.394 5.033 4.640 -0.001 0.000 0.236 290 D C -1.206 174.870 176.300 -0.374 0.000 1.068 290 D CA 0.188 54.067 54.000 -0.201 0.000 0.830 290 D CB 0.988 41.736 40.800 -0.086 0.000 1.109 290 D HN 0.428 nan 8.370 nan 0.000 0.496 291 F N 3.432 123.383 119.950 0.002 0.000 2.408 291 F HA 0.269 4.795 4.527 -0.001 0.000 0.344 291 F C -1.379 174.421 175.800 0.001 0.000 1.112 291 F CA -1.838 56.166 58.000 0.007 0.000 1.096 291 F CB 0.966 39.969 39.000 0.004 0.000 1.129 291 F HN 0.065 nan 8.300 nan 0.000 0.486 292 P HA 0.024 nan 4.420 nan 0.000 0.270 292 P C -0.531 176.820 177.300 0.085 0.000 1.223 292 P CA -0.208 62.941 63.100 0.083 0.000 0.785 292 P CB 0.845 32.585 31.700 0.066 0.000 0.923 293 E N 1.709 121.938 120.200 0.049 0.000 2.392 293 E HA 0.074 4.424 4.350 -0.001 0.000 0.259 293 E C -1.091 175.531 176.600 0.036 0.000 1.108 293 E CA -1.060 55.362 56.400 0.036 0.000 0.916 293 E CB 0.088 29.800 29.700 0.019 0.000 0.989 293 E HN 0.384 nan 8.360 nan 0.000 0.432 294 P HA -0.062 nan 4.420 nan 0.000 0.237 294 P C 0.705 178.018 177.300 0.022 0.000 1.178 294 P CA 0.438 63.548 63.100 0.017 0.000 0.766 294 P CB 0.214 31.919 31.700 0.008 0.000 0.876 295 V N 0.403 120.345 119.914 0.047 0.000 2.221 295 V HA -0.044 4.075 4.120 -0.001 0.000 0.240 295 V C 1.858 177.975 176.094 0.037 0.000 1.041 295 V CA 1.784 64.115 62.300 0.052 0.000 0.991 295 V CB -1.857 30.025 31.823 0.098 0.000 0.634 295 V HN 0.179 nan 8.190 nan 0.000 0.450 296 G N 1.694 110.557 108.800 0.104 0.000 2.750 296 G HA2 0.237 4.197 3.960 -0.001 0.000 0.250 296 G HA3 0.237 4.197 3.960 -0.001 0.000 0.250 296 G C -2.494 172.392 174.900 -0.024 0.000 1.230 296 G CA -0.425 44.724 45.100 0.081 0.000 0.883 296 G HN 0.426 nan 8.290 nan 0.000 0.573 297 P HA 0.287 nan 4.420 nan 0.000 0.276 297 P C -0.790 176.447 177.300 -0.106 0.000 1.253 297 P CA -0.164 62.819 63.100 -0.194 0.000 0.766 297 P CB 1.244 32.529 31.700 -0.691 0.000 0.845 298 L N 3.326 124.575 121.223 0.044 0.000 2.431 298 L HA 0.789 5.128 4.340 -0.001 0.000 0.266 298 L C -0.958 175.938 176.870 0.045 0.000 0.978 298 L CA -0.904 53.929 54.840 -0.011 0.000 0.822 298 L CB 2.041 43.967 42.059 -0.222 0.000 1.310 298 L HN 0.419 nan 8.230 nan 0.000 0.409 299 A N 5.019 127.817 122.820 -0.036 0.000 2.269 299 A HA 0.831 5.150 4.320 -0.001 0.000 0.319 299 A C -0.660 176.781 177.584 -0.238 0.000 1.110 299 A CA -0.479 51.488 52.037 -0.116 0.000 0.847 299 A CB 0.643 19.416 19.000 -0.378 0.000 1.161 299 A HN 0.696 nan 8.150 nan 0.000 0.497 300 I N 1.557 122.020 120.570 -0.178 0.000 2.466 300 I HA 0.216 4.385 4.170 -0.001 0.000 0.279 300 I C -0.926 175.075 176.117 -0.193 0.000 1.033 300 I CA -0.484 60.693 61.300 -0.205 0.000 1.123 300 I CB 1.908 39.823 38.000 -0.142 0.000 1.237 300 I HN 0.287 nan 8.210 nan 0.000 0.460 301 V N 5.908 125.645 119.914 -0.296 0.000 2.299 301 V HA 0.411 4.531 4.120 -0.001 0.000 0.255 301 V C 0.992 176.966 176.094 -0.200 0.000 1.100 301 V CA -0.336 61.763 62.300 -0.335 0.000 0.938 301 V CB 0.057 31.488 31.823 -0.654 0.000 1.139 301 V HN 0.827 nan 8.190 nan 0.000 0.490 302 G N 2.286 111.035 108.800 -0.085 0.000 2.630 302 G HA2 0.211 4.170 3.960 -0.001 0.000 0.223 302 G HA3 0.211 4.170 3.960 -0.001 0.000 0.223 302 G C 0.531 175.439 174.900 0.014 0.000 1.434 302 G CA -0.202 44.875 45.100 -0.039 0.000 1.057 302 G HN 0.501 nan 8.290 nan 0.000 0.570 303 D N -0.003 120.405 120.400 0.013 0.000 2.203 303 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 303 D C 2.607 178.949 176.300 0.069 0.000 0.997 303 D CA 1.552 55.566 54.000 0.022 0.000 0.863 303 D CB -0.418 40.459 40.800 0.129 0.000 0.928 303 D HN 0.324 nan 8.370 nan 0.000 0.458 304 A N 0.092 122.978 122.820 0.111 0.000 1.902 304 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 304 A C 2.105 179.790 177.584 0.168 0.000 1.181 304 A CA 1.140 53.261 52.037 0.140 0.000 0.623 304 A CB -0.857 18.241 19.000 0.164 0.000 0.818 304 A HN 0.297 nan 8.150 nan 0.000 0.443 305 F N 0.603 120.559 119.950 0.011 0.000 2.187 305 F HA 0.021 4.547 4.527 -0.001 0.000 0.295 305 F C 1.722 177.546 175.800 0.040 0.000 1.091 305 F CA 1.300 59.296 58.000 -0.007 0.000 1.308 305 F CB -0.231 38.640 39.000 -0.216 0.000 1.030 305 F HN 0.117 nan 8.300 nan 0.000 0.487 306 L N 0.453 121.762 121.223 0.142 0.000 2.131 306 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 306 L C 2.333 179.142 176.870 -0.102 0.000 1.092 306 L CA 1.296 56.141 54.840 0.008 0.000 0.759 306 L CB -0.946 41.103 42.059 -0.016 0.000 0.903 306 L HN 0.015 nan 8.230 nan 0.000 0.435 307 R N 0.025 120.462 120.500 -0.106 0.000 2.189 307 R HA -0.057 4.282 4.340 -0.001 0.000 0.223 307 R C 1.609 177.816 176.300 -0.155 0.000 1.092 307 R CA 0.591 56.599 56.100 -0.153 0.000 0.989 307 R CB -0.164 30.095 30.300 -0.069 0.000 0.876 307 R HN 0.182 nan 8.270 nan 0.000 0.457 308 K N -0.299 120.001 120.400 -0.167 0.000 2.393 308 K HA 0.119 4.438 4.320 -0.001 0.000 0.193 308 K C -0.507 175.749 176.600 -0.573 0.000 1.026 308 K CA 0.396 56.493 56.287 -0.318 0.000 1.064 308 K CB 0.468 32.781 32.500 -0.312 0.000 0.833 308 K HN 0.114 nan 8.250 nan 0.000 0.521 309 Y N -0.455 119.705 120.300 -0.232 0.000 2.354 309 Y HA 0.184 4.733 4.550 -0.001 0.000 0.330 309 Y C -0.549 175.318 175.900 -0.055 0.000 1.011 309 Y CA -1.549 56.452 58.100 -0.166 0.000 1.099 309 Y CB 1.098 39.358 38.460 -0.332 0.000 1.179 309 Y HN -0.102 nan 8.280 nan 0.000 0.442 310 Y N 3.852 124.173 120.300 0.034 0.000 2.465 310 Y HA 0.339 4.889 4.550 -0.001 0.000 0.331 310 Y C 0.185 176.032 175.900 -0.088 0.000 1.102 310 Y CA -0.464 57.653 58.100 0.029 0.000 1.358 310 Y CB 0.518 39.005 38.460 0.044 0.000 1.213 310 Y HN 0.562 nan 8.280 nan 0.000 0.525 311 S N 6.407 121.806 115.700 -0.502 0.000 2.503 311 S HA 0.773 5.242 4.470 -0.001 0.000 0.301 311 S C -0.909 173.332 174.600 -0.598 0.000 1.087 311 S CA -0.902 56.995 58.200 -0.505 0.000 1.042 311 S CB 1.571 64.567 63.200 -0.340 0.000 1.043 311 S HN 0.576 nan 8.310 nan 0.000 0.489 312 I N 2.689 122.823 120.570 -0.727 0.000 2.439 312 I HA 0.305 4.475 4.170 -0.001 0.000 0.285 312 I C -1.572 174.052 176.117 -0.821 0.000 1.021 312 I CA -0.744 60.216 61.300 -0.566 0.000 1.091 312 I CB 1.262 39.046 38.000 -0.361 0.000 1.242 312 I HN 0.640 nan 8.210 nan 0.000 0.439 313 Y N 3.986 123.708 120.300 -0.962 0.000 2.385 313 Y HA 0.318 4.867 4.550 -0.001 0.000 0.341 313 Y C 0.176 175.514 175.900 -0.937 0.000 0.965 313 Y CA -1.026 56.218 58.100 -1.425 0.000 1.180 313 Y CB 0.650 37.557 38.460 -2.588 0.000 1.139 313 Y HN 0.421 nan 8.280 nan 0.000 0.502 314 D N 4.746 125.004 120.400 -0.237 0.000 2.454 314 D HA 0.115 4.754 4.640 -0.001 0.000 0.225 314 D C 0.935 177.398 176.300 0.272 0.000 1.081 314 D CA 0.025 54.046 54.000 0.035 0.000 0.864 314 D CB 0.972 41.773 40.800 0.002 0.000 1.040 314 D HN 0.766 nan 8.370 nan 0.000 0.517 315 I N 2.854 123.617 120.570 0.322 0.000 2.394 315 I HA -0.110 4.060 4.170 -0.001 0.000 0.251 315 I C 1.751 177.958 176.117 0.150 0.000 1.136 315 I CA 1.160 62.628 61.300 0.280 0.000 1.425 315 I CB 0.215 38.353 38.000 0.231 0.000 1.079 315 I HN 0.411 nan 8.210 nan 0.000 0.425 316 G N 0.353 109.217 108.800 0.107 0.000 2.422 316 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 316 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 316 G C 1.302 176.223 174.900 0.033 0.000 1.140 316 G CA 0.876 46.005 45.100 0.049 0.000 0.775 316 G HN 0.508 nan 8.290 nan 0.000 0.545 317 N N -0.025 118.692 118.700 0.029 0.000 2.220 317 N HA 0.034 4.774 4.740 -0.001 0.000 0.195 317 N C -0.257 175.302 175.510 0.081 0.000 1.123 317 N CA -0.257 52.792 53.050 -0.001 0.000 0.874 317 N CB 0.360 38.773 38.487 -0.123 0.000 0.995 317 N HN -0.028 nan 8.380 nan 0.000 0.498 318 N N 0.973 119.781 118.700 0.180 0.000 2.681 318 N HA -0.173 4.567 4.740 -0.001 0.000 0.259 318 N C -1.377 174.293 175.510 0.267 0.000 1.066 318 N CA 0.896 54.108 53.050 0.270 0.000 0.717 318 N CB -0.924 37.675 38.487 0.186 0.000 0.885 318 N HN 0.347 nan 8.380 nan 0.000 0.547 319 A N -0.695 122.336 122.820 0.351 0.000 2.565 319 A HA 0.547 4.866 4.320 -0.001 0.000 0.298 319 A C -0.523 177.219 177.584 0.264 0.000 1.062 319 A CA -0.584 51.624 52.037 0.284 0.000 0.723 319 A CB 1.528 20.647 19.000 0.199 0.000 1.282 319 A HN 0.050 nan 8.150 nan 0.000 0.400 320 V N 1.876 121.868 119.914 0.130 0.000 2.407 320 V HA 0.669 4.789 4.120 -0.001 0.000 0.278 320 V C 0.959 176.930 176.094 -0.205 0.000 1.037 320 V CA 0.321 62.484 62.300 -0.229 0.000 0.900 320 V CB 1.431 33.025 31.823 -0.383 0.000 0.983 320 V HN 1.260 nan 8.190 nan 0.000 0.459 321 G N 4.378 112.919 108.800 -0.433 0.000 2.400 321 G HA2 0.728 4.688 3.960 -0.001 0.000 0.333 321 G HA3 0.728 4.688 3.960 -0.001 0.000 0.333 321 G C -1.210 173.250 174.900 -0.734 0.000 1.143 321 G CA -0.576 43.963 45.100 -0.934 0.000 0.914 321 G HN 0.576 nan 8.290 nan 0.000 0.480 322 L N 0.690 121.558 121.223 -0.592 0.000 2.381 322 L HA 0.804 5.144 4.340 -0.001 0.000 0.268 322 L C 0.056 176.827 176.870 -0.165 0.000 0.997 322 L CA -0.787 53.847 54.840 -0.343 0.000 0.818 322 L CB 2.374 44.215 42.059 -0.364 0.000 1.310 322 L HN 0.720 nan 8.230 nan 0.000 0.416 323 A N 2.408 125.215 122.820 -0.022 0.000 2.549 323 A HA 0.536 4.855 4.320 -0.001 0.000 0.297 323 A C -1.257 176.434 177.584 0.177 0.000 1.061 323 A CA -0.824 51.241 52.037 0.047 0.000 0.690 323 A CB 1.543 20.403 19.000 -0.232 0.000 1.287 323 A HN 0.527 nan 8.150 nan 0.000 0.402 324 K N 1.371 121.845 120.400 0.125 0.000 2.466 324 K HA 0.255 4.574 4.320 -0.001 0.000 0.278 324 K C 0.721 177.331 176.600 0.016 0.000 1.048 324 K CA 0.511 56.744 56.287 -0.090 0.000 1.088 324 K CB 0.662 33.114 32.500 -0.081 0.000 0.884 324 K HN 0.817 nan 8.250 nan 0.000 0.478 325 A N 3.952 126.750 122.820 -0.037 0.000 2.310 325 A HA 0.285 4.604 4.320 -0.001 0.000 0.260 325 A C 0.366 177.997 177.584 0.078 0.000 1.112 325 A CA -0.419 51.711 52.037 0.154 0.000 0.804 325 A CB 0.300 19.429 19.000 0.215 0.000 1.081 325 A HN 0.686 nan 8.150 nan 0.000 0.499 326 I N 0.000 120.643 120.570 0.122 0.000 2.984 326 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 326 I CA 0.000 61.320 61.300 0.033 0.000 1.566 326 I CB 0.000 37.943 38.000 -0.096 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494