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 1dpj_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 YSIYDLGNNA 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 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.914 174.900 0.023 0.000 0.946 0 G CA 0.000 45.117 45.100 0.028 0.000 0.502 1 G N -0.548 108.259 108.800 0.011 0.000 3.111 1 G HA2 0.467 4.427 3.960 0.000 0.000 0.158 1 G HA3 0.467 4.427 3.960 0.000 0.000 0.158 1 G C -1.372 173.451 174.900 -0.127 0.000 1.161 1 G CA -0.507 44.589 45.100 -0.007 0.000 1.025 1 G HN 0.181 nan 8.290 nan 0.000 0.619 2 H N 1.725 120.883 119.070 0.146 0.000 2.581 2 H HA 0.331 4.887 4.556 0.000 0.000 0.308 2 H C -0.867 174.553 175.328 0.153 0.000 1.040 2 H CA -0.512 55.622 56.048 0.144 0.000 1.231 2 H CB 1.299 31.161 29.762 0.168 0.000 1.396 2 H HN 0.277 nan 8.280 nan 0.000 0.467 3 D N 2.956 123.455 120.400 0.166 0.000 2.304 3 D HA 0.179 4.819 4.640 0.000 0.000 0.250 3 D C 0.046 176.425 176.300 0.132 0.000 1.107 3 D CA -0.217 53.850 54.000 0.111 0.000 0.885 3 D CB 2.315 43.151 40.800 0.061 0.000 1.192 3 D HN 0.164 nan 8.370 nan 0.000 0.436 4 V N 4.469 124.445 119.914 0.104 0.000 2.482 4 V HA 0.278 4.398 4.120 0.000 0.000 0.295 4 V C -2.227 173.901 176.094 0.055 0.000 1.026 4 V CA -1.555 60.809 62.300 0.106 0.000 0.856 4 V CB 2.185 34.122 31.823 0.191 0.000 1.001 4 V HN 0.428 nan 8.190 nan 0.000 0.424 5 P HA 0.315 nan 4.420 nan 0.000 0.275 5 P C -1.053 176.272 177.300 0.042 0.000 1.228 5 P CA -0.119 63.010 63.100 0.049 0.000 0.786 5 P CB 1.236 32.962 31.700 0.044 0.000 0.927 6 L N 1.844 123.097 121.223 0.049 0.000 2.334 6 L HA 0.436 4.776 4.340 0.000 0.000 0.276 6 L C 0.641 177.504 176.870 -0.011 0.000 1.014 6 L CA -0.541 54.331 54.840 0.053 0.000 0.815 6 L CB 1.804 43.951 42.059 0.147 0.000 1.268 6 L HN 0.250 nan 8.230 nan 0.000 0.428 7 T N 1.581 116.015 114.554 -0.200 0.000 2.767 7 T HA 0.221 4.571 4.350 0.000 0.000 0.284 7 T C -0.222 174.267 174.700 -0.350 0.000 0.973 7 T CA -0.406 61.485 62.100 -0.348 0.000 0.996 7 T CB 0.856 69.277 68.868 -0.744 0.000 0.927 7 T HN 0.379 nan 8.240 nan 0.000 0.456 8 N N 2.347 120.919 118.700 -0.215 0.000 2.425 8 N HA 0.190 4.930 4.740 0.000 0.000 0.268 8 N C -1.695 173.721 175.510 -0.155 0.000 0.991 8 N CA -0.605 52.224 53.050 -0.368 0.000 0.931 8 N CB 0.522 38.854 38.487 -0.258 0.000 1.130 8 N HN 0.566 nan 8.380 nan 0.000 0.493 9 Y N 5.945 126.082 120.300 -0.273 0.000 2.478 9 Y HA 0.343 4.893 4.550 -0.000 0.000 0.329 9 Y C 0.561 176.407 175.900 -0.091 0.000 0.967 9 Y CA -0.840 57.215 58.100 -0.075 0.000 1.255 9 Y CB 0.029 38.548 38.460 0.098 0.000 1.103 9 Y HN 0.601 nan 8.280 nan 0.000 0.497 10 L N 4.381 125.375 121.223 -0.382 0.000 4.179 10 L HA -0.482 3.858 4.340 0.000 0.000 0.418 10 L C 0.566 177.316 176.870 -0.201 0.000 1.168 10 L CA 0.972 55.604 54.840 -0.347 0.000 0.972 10 L CB -1.661 40.071 42.059 -0.546 0.000 2.005 10 L HN 0.821 nan 8.230 nan 0.000 0.935 11 N N -2.744 115.834 118.700 -0.202 0.000 2.828 11 N HA -0.248 4.492 4.740 0.000 0.000 0.248 11 N C 0.875 176.357 175.510 -0.047 0.000 1.044 11 N CA 1.480 54.462 53.050 -0.114 0.000 0.851 11 N CB -0.891 37.594 38.487 -0.003 0.000 1.136 11 N HN 0.730 nan 8.380 nan 0.000 0.572 12 A N -1.146 121.621 122.820 -0.088 0.000 2.140 12 A HA 0.360 4.680 4.320 0.000 0.000 0.209 12 A C 0.693 178.335 177.584 0.097 0.000 1.181 12 A CA 0.924 52.981 52.037 0.032 0.000 0.824 12 A CB 0.491 19.506 19.000 0.026 0.000 0.879 12 A HN 0.295 nan 8.150 nan 0.000 0.480 13 Q N -1.589 118.220 119.800 0.015 0.000 2.386 13 Q HA 0.559 4.899 4.340 0.000 0.000 0.274 13 Q C -2.310 173.667 176.000 -0.039 0.000 1.011 13 Q CA -0.495 55.399 55.803 0.152 0.000 0.867 13 Q CB 1.516 30.446 28.738 0.321 0.000 1.409 13 Q HN 0.338 nan 8.270 nan 0.000 0.395 14 Y N 2.325 122.742 120.300 0.194 0.000 2.391 14 Y HA 0.593 5.143 4.550 0.000 0.000 0.341 14 Y C -0.817 175.202 175.900 0.199 0.000 0.965 14 Y CA -0.578 57.593 58.100 0.118 0.000 1.067 14 Y CB 1.424 39.929 38.460 0.075 0.000 1.199 14 Y HN 0.593 nan 8.280 nan 0.000 0.450 15 Y N -1.016 119.413 120.300 0.216 0.000 2.705 15 Y HA 0.897 5.447 4.550 0.000 0.000 0.332 15 Y C -0.763 175.219 175.900 0.136 0.000 1.157 15 Y CA -1.374 56.820 58.100 0.158 0.000 1.091 15 Y CB 1.765 40.308 38.460 0.138 0.000 1.301 15 Y HN 0.486 nan 8.280 nan 0.000 0.488 16 T N 0.041 114.794 114.554 0.332 0.000 2.864 16 T HA 0.364 4.714 4.350 0.000 0.000 0.299 16 T C -1.910 172.916 174.700 0.209 0.000 1.166 16 T CA -0.776 61.440 62.100 0.194 0.000 1.007 16 T CB 1.230 70.173 68.868 0.126 0.000 1.219 16 T HN 0.704 nan 8.240 nan 0.000 0.506 17 D N 2.748 123.232 120.400 0.141 0.000 2.210 17 D HA 0.540 5.180 4.640 0.000 0.000 0.249 17 D C 0.255 176.591 176.300 0.060 0.000 1.078 17 D CA -0.050 54.015 54.000 0.108 0.000 0.875 17 D CB 1.249 42.097 40.800 0.080 0.000 1.175 17 D HN 0.679 nan 8.370 nan 0.000 0.440 18 I N -2.142 118.462 120.570 0.057 0.000 3.264 18 I HA 0.700 4.870 4.170 0.000 0.000 0.315 18 I C -0.487 175.668 176.117 0.063 0.000 1.154 18 I CA -0.891 60.419 61.300 0.018 0.000 0.962 18 I CB 2.509 40.483 38.000 -0.042 0.000 1.265 18 I HN 0.264 nan 8.210 nan 0.000 0.463 19 T N 0.550 115.125 114.554 0.035 0.000 2.903 19 T HA 0.779 5.129 4.350 0.000 0.000 0.299 19 T C -0.981 173.746 174.700 0.044 0.000 1.093 19 T CA -0.745 61.405 62.100 0.084 0.000 1.002 19 T CB 1.878 70.766 68.868 0.033 0.000 1.127 19 T HN 0.662 nan 8.240 nan 0.000 0.488 20 L N 1.285 122.585 121.223 0.128 0.000 2.401 20 L HA 0.779 5.119 4.340 0.000 0.000 0.266 20 L C 0.682 177.665 176.870 0.188 0.000 0.991 20 L CA -0.304 54.537 54.840 0.001 0.000 0.818 20 L CB 1.889 43.751 42.059 -0.329 0.000 1.321 20 L HN 1.415 nan 8.230 nan 0.000 0.413 21 G N 1.345 110.257 108.800 0.186 0.000 2.756 21 G HA2 -0.104 3.856 3.960 0.000 0.000 0.678 21 G HA3 -0.104 3.856 3.960 0.000 0.000 0.678 21 G C -0.709 174.281 174.900 0.151 0.000 1.349 21 G CA -0.623 44.629 45.100 0.252 0.000 0.847 21 G HN 0.551 nan 8.290 nan 0.000 0.548 22 T N 3.476 118.114 114.554 0.140 0.000 2.906 22 T HA 0.652 5.002 4.350 0.000 0.000 0.302 22 T C -2.180 172.564 174.700 0.074 0.000 1.002 22 T CA -0.472 61.681 62.100 0.089 0.000 0.988 22 T CB 2.502 71.418 68.868 0.081 0.000 0.972 22 T HN 0.683 nan 8.240 nan 0.000 0.447 23 P HA 0.248 nan 4.420 nan 0.000 0.272 23 P C -2.712 174.619 177.300 0.052 0.000 1.240 23 P CA -1.574 61.550 63.100 0.040 0.000 0.791 23 P CB -0.350 31.363 31.700 0.021 0.000 0.978 24 P HA 0.093 nan 4.420 nan 0.000 0.267 24 P C -0.610 176.704 177.300 0.023 0.000 1.205 24 P CA 0.426 63.553 63.100 0.045 0.000 0.765 24 P CB 0.519 32.232 31.700 0.023 0.000 0.828 25 Q N 2.523 122.359 119.800 0.061 0.000 2.293 25 Q HA 0.314 4.654 4.340 0.000 0.000 0.261 25 Q C -0.376 175.497 176.000 -0.212 0.000 0.960 25 Q CA -0.590 55.184 55.803 -0.049 0.000 0.882 25 Q CB 1.252 30.054 28.738 0.107 0.000 1.275 25 Q HN 0.430 nan 8.270 nan 0.000 0.445 26 N N 1.620 120.071 118.700 -0.414 0.000 2.518 26 N HA 0.525 5.265 4.740 0.000 0.000 0.283 26 N C -1.367 173.637 175.510 -0.843 0.000 1.119 26 N CA 0.121 52.932 53.050 -0.399 0.000 0.983 26 N CB 0.745 39.094 38.487 -0.229 0.000 1.139 26 N HN 0.305 nan 8.380 nan 0.000 0.465 27 F N -0.130 119.793 119.950 -0.046 0.000 2.619 27 F HA 0.425 4.952 4.527 -0.000 0.000 0.308 27 F C -0.121 175.654 175.800 -0.043 0.000 1.097 27 F CA -0.989 56.974 58.000 -0.062 0.000 0.953 27 F CB 1.731 40.660 39.000 -0.118 0.000 1.287 27 F HN 0.040 nan 8.300 nan 0.000 0.446 28 K N 2.412 122.894 120.400 0.137 0.000 2.213 28 K HA 0.753 5.073 4.320 0.000 0.000 0.270 28 K C -1.096 175.550 176.600 0.077 0.000 1.002 28 K CA -0.781 55.566 56.287 0.101 0.000 0.868 28 K CB 2.056 34.521 32.500 -0.058 0.000 1.093 28 K HN 0.485 nan 8.250 nan 0.000 0.454 29 V N 0.084 120.058 119.914 0.100 0.000 3.040 29 V HA 0.551 4.671 4.120 0.000 0.000 0.312 29 V C -0.501 175.621 176.094 0.047 0.000 1.115 29 V CA -1.227 61.070 62.300 -0.005 0.000 0.998 29 V CB 1.731 33.478 31.823 -0.127 0.000 1.042 29 V HN 0.479 nan 8.190 nan 0.000 0.433 30 I N 3.051 123.555 120.570 -0.109 0.000 2.365 30 I HA 0.364 4.534 4.170 0.000 0.000 0.291 30 I C 0.008 176.097 176.117 -0.046 0.000 1.004 30 I CA -0.343 60.914 61.300 -0.072 0.000 1.311 30 I CB 1.247 39.072 38.000 -0.292 0.000 1.401 30 I HN 0.568 nan 8.210 nan 0.000 0.491 31 L N 5.846 127.111 121.223 0.070 0.000 2.283 31 L HA 0.206 4.546 4.340 0.000 0.000 0.287 31 L C -0.160 176.713 176.870 0.005 0.000 1.073 31 L CA -0.138 54.764 54.840 0.103 0.000 0.822 31 L CB 0.357 42.621 42.059 0.342 0.000 1.186 31 L HN 0.507 nan 8.230 nan 0.000 0.436 32 D N 1.684 122.054 120.400 -0.049 0.000 2.461 32 D HA 0.114 4.754 4.640 0.000 0.000 0.240 32 D C 1.144 177.414 176.300 -0.050 0.000 1.094 32 D CA -0.461 53.495 54.000 -0.073 0.000 0.868 32 D CB 1.388 42.167 40.800 -0.034 0.000 1.062 32 D HN 0.525 nan 8.370 nan 0.000 0.530 33 T N -0.000 114.468 114.554 -0.143 0.000 3.163 33 T HA 0.080 4.430 4.350 0.000 0.000 0.260 33 T C 1.581 176.410 174.700 0.214 0.000 1.156 33 T CA 0.336 62.432 62.100 -0.007 0.000 1.072 33 T CB 0.085 68.760 68.868 -0.322 0.000 0.937 33 T HN 0.322 nan 8.240 nan 0.000 0.528 34 G N 0.828 109.721 108.800 0.155 0.000 3.042 34 G HA2 0.414 4.374 3.960 0.000 0.000 0.212 34 G HA3 0.414 4.374 3.960 0.000 0.000 0.212 34 G C 0.334 175.341 174.900 0.178 0.000 1.166 34 G CA 0.122 45.383 45.100 0.270 0.000 0.767 34 G HN 0.765 nan 8.290 nan 0.000 0.546 35 S N -2.006 113.772 115.700 0.130 0.000 2.671 35 S HA 0.629 5.099 4.470 0.000 0.000 0.277 35 S C -0.232 174.433 174.600 0.109 0.000 1.165 35 S CA -0.440 57.818 58.200 0.097 0.000 0.822 35 S CB 1.831 65.126 63.200 0.158 0.000 1.150 35 S HN -0.078 nan 8.310 nan 0.000 0.479 36 S N 0.406 116.168 115.700 0.103 0.000 2.855 36 S HA 0.413 4.883 4.470 0.000 0.000 0.249 36 S C -0.665 174.003 174.600 0.114 0.000 1.033 36 S CA -0.494 57.770 58.200 0.108 0.000 1.038 36 S CB -0.528 62.717 63.200 0.075 0.000 0.960 36 S HN 0.673 nan 8.310 nan 0.000 0.548 37 N N 1.184 119.978 118.700 0.157 0.000 2.292 37 N HA 0.633 5.373 4.740 0.000 0.000 0.303 37 N C -1.389 174.187 175.510 0.110 0.000 1.140 37 N CA -0.732 52.421 53.050 0.173 0.000 0.788 37 N CB 1.427 40.116 38.487 0.336 0.000 1.361 37 N HN 0.086 nan 8.380 nan 0.000 0.489 38 L N 2.850 124.097 121.223 0.041 0.000 2.295 38 L HA 0.674 5.014 4.340 0.000 0.000 0.285 38 L C -1.333 175.522 176.870 -0.025 0.000 1.035 38 L CA -0.493 54.303 54.840 -0.074 0.000 0.806 38 L CB 0.181 42.168 42.059 -0.120 0.000 1.214 38 L HN 0.625 nan 8.230 nan 0.000 0.426 39 W N 5.966 127.152 121.300 -0.191 0.000 3.217 39 W HA 0.735 5.395 4.660 0.000 0.000 0.323 39 W C -1.882 174.466 176.519 -0.285 0.000 1.216 39 W CA -0.940 56.253 57.345 -0.253 0.000 1.194 39 W CB 0.784 30.068 29.460 -0.293 0.000 1.397 39 W HN 0.625 nan 8.180 nan 0.000 0.537 40 V N -1.685 118.225 119.914 -0.007 0.000 3.181 40 V HA 0.707 4.827 4.120 0.000 0.000 0.308 40 V C -2.939 173.223 176.094 0.114 0.000 1.214 40 V CA -3.039 59.133 62.300 -0.214 0.000 1.053 40 V CB 1.656 32.980 31.823 -0.831 0.000 1.069 40 V HN 0.330 nan 8.190 nan 0.000 0.441 41 P HA 0.297 nan 4.420 nan 0.000 0.275 41 P C -0.405 176.954 177.300 0.098 0.000 1.227 41 P CA 0.285 63.464 63.100 0.132 0.000 0.781 41 P CB 0.904 32.686 31.700 0.137 0.000 0.906 42 S N 1.803 117.520 115.700 0.029 0.000 2.586 42 S HA 0.122 4.592 4.470 0.000 0.000 0.274 42 S C 1.400 175.974 174.600 -0.044 0.000 1.281 42 S CA -0.383 57.821 58.200 0.007 0.000 1.035 42 S CB -0.014 63.143 63.200 -0.071 0.000 0.962 42 S HN 0.319 nan 8.310 nan 0.000 0.512 43 N N 2.632 121.282 118.700 -0.083 0.000 2.289 43 N HA -0.093 4.647 4.740 0.000 0.000 0.184 43 N C 1.080 176.505 175.510 -0.143 0.000 1.016 43 N CA 1.477 54.448 53.050 -0.132 0.000 0.872 43 N CB -0.081 38.294 38.487 -0.187 0.000 0.973 43 N HN 0.765 nan 8.380 nan 0.000 0.433 44 E N -0.794 119.343 120.200 -0.106 0.000 2.502 44 E HA 0.022 4.372 4.350 0.000 0.000 0.194 44 E C 0.005 176.574 176.600 -0.052 0.000 1.062 44 E CA -0.227 56.140 56.400 -0.055 0.000 0.867 44 E CB -0.062 29.655 29.700 0.028 0.000 0.888 44 E HN 0.264 nan 8.360 nan 0.000 0.510 45 c N 0.519 119.057 118.600 -0.103 0.000 2.593 45 c HA 0.375 4.945 4.570 0.000 0.000 0.409 45 c C 1.704 175.699 174.090 -0.159 0.000 1.304 45 c CA -0.204 56.064 56.329 -0.101 0.000 2.007 45 c CB 0.023 42.470 42.510 -0.104 0.000 2.614 45 c HN 0.500 nan 8.230 nan 0.000 0.585 46 G N 4.193 112.976 108.800 -0.028 0.000 3.337 46 G HA2 0.237 4.197 3.960 0.000 0.000 0.246 46 G HA3 0.237 4.197 3.960 0.000 0.000 0.246 46 G C 0.378 175.400 174.900 0.202 0.000 1.131 46 G CA 0.077 45.233 45.100 0.092 0.000 0.773 46 G HN 0.711 nan 8.290 nan 0.000 0.544 47 S N 0.130 115.899 115.700 0.114 0.000 2.610 47 S HA 0.224 4.694 4.470 0.000 0.000 0.273 47 S C 1.219 175.977 174.600 0.265 0.000 1.274 47 S CA -0.688 57.605 58.200 0.156 0.000 1.023 47 S CB 1.899 65.153 63.200 0.090 0.000 0.962 47 S HN 0.144 nan 8.310 nan 0.000 0.523 48 L N 3.200 124.563 121.223 0.232 0.000 2.042 48 L HA -0.116 4.224 4.340 0.000 0.000 0.210 48 L C 2.289 179.266 176.870 0.179 0.000 1.076 48 L CA 2.317 57.295 54.840 0.231 0.000 0.749 48 L CB -1.047 41.058 42.059 0.077 0.000 0.893 48 L HN 0.833 nan 8.230 nan 0.000 0.432 49 A N -1.411 121.475 122.820 0.110 0.000 1.933 49 A HA -0.241 4.079 4.320 0.000 0.000 0.218 49 A C 2.379 180.101 177.584 0.228 0.000 1.175 49 A CA 1.819 53.935 52.037 0.130 0.000 0.628 49 A CB -1.488 17.588 19.000 0.127 0.000 0.814 49 A HN 0.651 nan 8.150 nan 0.000 0.444 50 c N -1.877 116.797 118.600 0.124 0.000 2.429 50 c HA -0.077 4.493 4.570 0.000 0.000 0.277 50 c C 2.383 176.456 174.090 -0.027 0.000 1.262 50 c CA 0.826 57.173 56.329 0.029 0.000 1.733 50 c CB -1.765 40.674 42.510 -0.119 0.000 2.010 50 c HN 0.647 nan 8.230 nan 0.000 0.483 51 F N 0.883 120.850 119.950 0.029 0.000 2.269 51 F HA -0.044 4.483 4.527 0.000 0.000 0.301 51 F C 1.990 177.754 175.800 -0.060 0.000 1.082 51 F CA 1.154 59.148 58.000 -0.009 0.000 1.360 51 F CB -0.392 38.596 39.000 -0.020 0.000 1.041 51 F HN 0.159 nan 8.300 nan 0.000 0.512 52 L N -1.235 120.022 121.223 0.057 0.000 2.591 52 L HA 0.056 4.396 4.340 0.000 0.000 0.228 52 L C 0.165 176.702 176.870 -0.556 0.000 1.133 52 L CA 0.178 54.893 54.840 -0.209 0.000 0.880 52 L CB -0.538 41.348 42.059 -0.289 0.000 1.033 52 L HN 0.152 nan 8.230 nan 0.000 0.450 53 H N -1.596 117.460 119.070 -0.023 0.000 2.908 53 H HA 0.349 4.905 4.556 0.000 0.000 0.350 53 H C -0.351 174.969 175.328 -0.013 0.000 1.217 53 H CA -0.799 55.225 56.048 -0.039 0.000 1.168 53 H CB 1.750 31.485 29.762 -0.045 0.000 1.891 53 H HN -0.179 nan 8.280 nan 0.000 0.566 54 S N 1.013 116.785 115.700 0.119 0.000 2.562 54 S HA 0.167 4.637 4.470 0.000 0.000 0.281 54 S C 0.163 174.903 174.600 0.232 0.000 1.333 54 S CA -0.110 58.114 58.200 0.039 0.000 1.052 54 S CB 0.402 63.498 63.200 -0.173 0.000 0.884 54 S HN 0.288 nan 8.310 nan 0.000 0.506 55 K N 1.282 121.793 120.400 0.184 0.000 2.267 55 K HA 0.358 4.678 4.320 0.000 0.000 0.246 55 K C -1.296 175.563 176.600 0.431 0.000 0.954 55 K CA -0.761 55.702 56.287 0.293 0.000 0.824 55 K CB 1.464 34.006 32.500 0.069 0.000 1.167 55 K HN 0.586 nan 8.250 nan 0.000 0.431 56 Y N 1.638 122.122 120.300 0.308 0.000 2.327 56 Y HA 0.184 4.734 4.550 0.000 0.000 0.336 56 Y C -0.771 175.161 175.900 0.052 0.000 1.035 56 Y CA -0.764 57.510 58.100 0.290 0.000 1.165 56 Y CB 0.961 39.506 38.460 0.142 0.000 1.181 56 Y HN 0.487 nan 8.280 nan 0.000 0.494 57 D N 5.218 125.326 120.400 -0.487 0.000 2.464 57 D HA 0.093 4.733 4.640 0.000 0.000 0.243 57 D C 0.915 176.685 176.300 -0.883 0.000 1.104 57 D CA -0.251 53.394 54.000 -0.592 0.000 0.883 57 D CB 0.111 40.729 40.800 -0.304 0.000 1.050 57 D HN 0.883 nan 8.370 nan 0.000 0.524 58 H N 1.771 120.215 119.070 -1.043 0.000 2.491 58 H HA 0.029 4.585 4.556 0.000 0.000 0.290 58 H C 0.495 175.466 175.328 -0.595 0.000 1.050 58 H CA 0.539 55.951 56.048 -1.060 0.000 1.309 58 H CB 0.362 29.217 29.762 -1.511 0.000 1.392 58 H HN 0.423 nan 8.280 nan 0.000 0.554 59 E N 1.075 121.101 120.200 -0.291 0.000 2.268 59 E HA -0.006 4.344 4.350 0.000 0.000 0.195 59 E C 1.924 178.482 176.600 -0.070 0.000 0.995 59 E CA 0.622 56.973 56.400 -0.082 0.000 0.836 59 E CB 0.136 29.781 29.700 -0.093 0.000 0.763 59 E HN 0.624 nan 8.360 nan 0.000 0.491 60 A N 0.767 123.511 122.820 -0.126 0.000 2.275 60 A HA 0.093 4.413 4.320 0.000 0.000 0.212 60 A C 0.912 178.490 177.584 -0.011 0.000 1.201 60 A CA -0.121 51.878 52.037 -0.065 0.000 0.843 60 A CB 0.485 19.434 19.000 -0.085 0.000 0.873 60 A HN 0.051 nan 8.150 nan 0.000 0.492 61 S N -0.062 115.648 115.700 0.017 0.000 2.456 61 S HA 0.363 4.833 4.470 0.000 0.000 0.316 61 S C 1.209 175.901 174.600 0.153 0.000 1.089 61 S CA 0.115 58.382 58.200 0.111 0.000 1.101 61 S CB 1.132 64.458 63.200 0.211 0.000 0.995 61 S HN 0.566 nan 8.310 nan 0.000 0.468 62 S N 3.254 119.028 115.700 0.123 0.000 2.481 62 S HA -0.062 4.408 4.470 0.000 0.000 0.231 62 S C 1.417 176.097 174.600 0.133 0.000 0.996 62 S CA 0.869 59.138 58.200 0.114 0.000 0.942 62 S CB -0.410 62.835 63.200 0.075 0.000 0.768 62 S HN 0.819 nan 8.310 nan 0.000 0.520 63 S N -0.355 115.442 115.700 0.163 0.000 2.556 63 S HA 0.216 4.686 4.470 0.000 0.000 0.216 63 S C 0.224 174.952 174.600 0.213 0.000 0.970 63 S CA -0.751 57.541 58.200 0.153 0.000 0.912 63 S CB -0.802 62.476 63.200 0.130 0.000 0.790 63 S HN 0.605 nan 8.310 nan 0.000 0.504 64 Y N 3.495 123.881 120.300 0.143 0.000 2.511 64 Y HA 0.426 4.976 4.550 0.000 0.000 0.332 64 Y C -0.210 175.734 175.900 0.074 0.000 1.177 64 Y CA -0.173 58.027 58.100 0.166 0.000 1.422 64 Y CB 0.464 39.052 38.460 0.214 0.000 1.271 64 Y HN -0.115 nan 8.280 nan 0.000 0.550 65 K N 5.242 125.305 120.400 -0.561 0.000 2.397 65 K HA 0.623 4.943 4.320 0.000 0.000 0.253 65 K C -0.785 175.201 176.600 -1.023 0.000 0.932 65 K CA -0.649 55.248 56.287 -0.651 0.000 0.795 65 K CB 1.859 34.192 32.500 -0.278 0.000 1.159 65 K HN 0.810 nan 8.250 nan 0.000 0.424 66 A N 1.861 124.132 122.820 -0.915 0.000 2.332 66 A HA 0.308 4.628 4.320 0.000 0.000 0.258 66 A C 0.719 178.140 177.584 -0.271 0.000 1.087 66 A CA 0.089 51.781 52.037 -0.576 0.000 0.802 66 A CB 0.373 19.184 19.000 -0.314 0.000 1.042 66 A HN 0.888 nan 8.150 nan 0.000 0.489 67 N N -0.986 117.633 118.700 -0.135 0.000 2.919 67 N HA 0.143 4.883 4.740 0.000 0.000 0.263 67 N C 1.044 176.524 175.510 -0.049 0.000 0.913 67 N CA 1.416 54.414 53.050 -0.087 0.000 1.085 67 N CB 0.107 38.549 38.487 -0.075 0.000 1.553 67 N HN 1.532 nan 8.380 nan 0.000 0.932 68 G N 0.739 109.549 108.800 0.016 0.000 2.176 68 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 68 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 68 G C -0.028 174.886 174.900 0.024 0.000 0.979 68 G CA 0.803 45.876 45.100 -0.045 0.000 0.641 68 G HN 0.492 nan 8.290 nan 0.000 0.530 69 T N 2.080 116.666 114.554 0.052 0.000 2.908 69 T HA 0.348 4.698 4.350 0.000 0.000 0.301 69 T C 0.653 175.430 174.700 0.129 0.000 1.019 69 T CA 0.397 62.533 62.100 0.061 0.000 1.152 69 T CB 0.699 69.594 68.868 0.045 0.000 0.966 69 T HN 0.467 nan 8.240 nan 0.000 0.540 70 E N 1.668 121.932 120.200 0.108 0.000 2.413 70 E HA 0.244 4.594 4.350 0.000 0.000 0.263 70 E C -0.659 176.055 176.600 0.190 0.000 1.015 70 E CA 0.074 56.562 56.400 0.147 0.000 0.916 70 E CB 0.482 30.230 29.700 0.080 0.000 0.947 70 E HN 0.505 nan 8.360 nan 0.000 0.440 71 F N 1.369 121.334 119.950 0.025 0.000 2.547 71 F HA 0.594 5.121 4.527 0.000 0.000 0.316 71 F C -1.295 174.483 175.800 -0.036 0.000 1.121 71 F CA -0.517 57.476 58.000 -0.012 0.000 0.911 71 F CB 1.444 40.430 39.000 -0.024 0.000 1.179 71 F HN 0.460 nan 8.300 nan 0.000 0.443 72 A N 6.925 129.362 122.820 -0.640 0.000 2.517 72 A HA 0.778 5.098 4.320 0.000 0.000 0.297 72 A C -1.898 175.300 177.584 -0.643 0.000 1.050 72 A CA -0.513 51.215 52.037 -0.514 0.000 0.694 72 A CB 1.124 19.991 19.000 -0.221 0.000 1.277 72 A HN 0.728 nan 8.150 nan 0.000 0.400 73 I N 2.230 122.489 120.570 -0.517 0.000 2.499 73 I HA 0.290 4.460 4.170 0.000 0.000 0.288 73 I C -0.752 175.130 176.117 -0.391 0.000 1.048 73 I CA -0.738 60.283 61.300 -0.464 0.000 1.062 73 I CB 2.270 40.008 38.000 -0.437 0.000 1.238 73 I HN 0.585 nan 8.210 nan 0.000 0.426 74 Q N 5.966 125.536 119.800 -0.383 0.000 2.296 74 Q HA 0.413 4.753 4.340 0.000 0.000 0.257 74 Q C -1.233 174.533 176.000 -0.391 0.000 0.942 74 Q CA -0.135 55.508 55.803 -0.267 0.000 0.939 74 Q CB 1.512 30.155 28.738 -0.157 0.000 1.198 74 Q HN 0.433 nan 8.270 nan 0.000 0.429 75 Y N -0.916 119.388 120.300 0.007 0.000 2.568 75 Y HA 0.368 4.918 4.550 -0.000 0.000 0.327 75 Y C 1.676 177.581 175.900 0.008 0.000 1.163 75 Y CA -0.527 57.582 58.100 0.015 0.000 1.219 75 Y CB 0.986 39.449 38.460 0.004 0.000 1.308 75 Y HN 0.703 nan 8.280 nan 0.000 0.503 76 G N -0.652 108.259 108.800 0.184 0.000 2.442 76 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 76 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 76 G C 1.222 176.170 174.900 0.080 0.000 1.141 76 G CA 1.599 46.759 45.100 0.100 0.000 0.763 76 G HN 0.675 nan 8.290 nan 0.000 0.554 77 T N -3.001 111.606 114.554 0.089 0.000 3.105 77 T HA 0.537 4.887 4.350 0.000 0.000 0.253 77 T C 0.679 175.422 174.700 0.072 0.000 1.047 77 T CA 0.621 62.760 62.100 0.065 0.000 0.944 77 T CB 0.749 69.646 68.868 0.048 0.000 1.016 77 T HN 0.964 nan 8.240 nan 0.000 0.544 78 G N -0.093 108.768 108.800 0.100 0.000 2.325 78 G HA2 0.433 4.393 3.960 0.000 0.000 0.297 78 G HA3 0.433 4.393 3.960 0.000 0.000 0.297 78 G C -1.537 173.445 174.900 0.136 0.000 1.448 78 G CA -0.874 44.285 45.100 0.098 0.000 0.838 78 G HN 0.131 nan 8.290 nan 0.000 0.579 79 S N -0.632 115.126 115.700 0.096 0.000 2.508 79 S HA 0.548 5.018 4.470 0.000 0.000 0.284 79 S C -0.210 174.451 174.600 0.102 0.000 1.192 79 S CA -0.461 57.784 58.200 0.075 0.000 1.070 79 S CB 1.371 64.579 63.200 0.014 0.000 1.004 79 S HN 0.881 nan 8.310 nan 0.000 0.493 80 L N 4.449 125.743 121.223 0.117 0.000 2.260 80 L HA 0.488 4.828 4.340 0.000 0.000 0.289 80 L C -0.365 176.481 176.870 -0.040 0.000 1.057 80 L CA 0.492 55.348 54.840 0.027 0.000 0.811 80 L CB 0.115 42.200 42.059 0.043 0.000 1.184 80 L HN 0.634 nan 8.230 nan 0.000 0.429 81 E N 3.297 123.493 120.200 -0.007 0.000 2.369 81 E HA 0.884 5.234 4.350 0.000 0.000 0.270 81 E C -0.413 176.251 176.600 0.106 0.000 0.909 81 E CA -0.730 55.703 56.400 0.055 0.000 0.775 81 E CB 2.096 31.819 29.700 0.039 0.000 1.270 81 E HN 0.796 nan 8.360 nan 0.000 0.445 82 G N 0.438 109.355 108.800 0.195 0.000 2.393 82 G HA2 0.375 4.335 3.960 0.000 0.000 0.264 82 G HA3 0.375 4.335 3.960 0.000 0.000 0.264 82 G C -2.067 172.955 174.900 0.202 0.000 1.221 82 G CA -0.535 44.625 45.100 0.100 0.000 0.912 82 G HN 0.508 nan 8.290 nan 0.000 0.483 83 Y N -1.392 118.933 120.300 0.043 0.000 2.625 83 Y HA 0.801 5.351 4.550 0.000 0.000 0.338 83 Y C -0.578 175.264 175.900 -0.097 0.000 1.123 83 Y CA -1.838 56.274 58.100 0.019 0.000 1.046 83 Y CB 0.998 39.473 38.460 0.024 0.000 1.299 83 Y HN 0.470 nan 8.280 nan 0.000 0.464 84 I N 2.431 123.055 120.570 0.089 0.000 2.529 84 I HA 0.395 4.565 4.170 0.000 0.000 0.284 84 I C 0.089 176.146 176.117 -0.099 0.000 1.082 84 I CA 0.138 61.370 61.300 -0.113 0.000 1.406 84 I CB 0.782 38.748 38.000 -0.057 0.000 1.405 84 I HN 0.748 nan 8.210 nan 0.000 0.548 85 S N 5.007 120.446 115.700 -0.435 0.000 2.661 85 S HA 0.551 5.021 4.470 0.000 0.000 0.285 85 S C -0.749 173.511 174.600 -0.567 0.000 1.138 85 S CA -0.707 57.287 58.200 -0.344 0.000 0.855 85 S CB 2.900 65.985 63.200 -0.191 0.000 1.136 85 S HN 0.618 nan 8.310 nan 0.000 0.484 86 Q N 1.141 120.815 119.800 -0.210 0.000 2.323 86 Q HA 0.573 4.913 4.340 0.000 0.000 0.271 86 Q C -2.055 174.080 176.000 0.226 0.000 1.048 86 Q CA -0.448 55.343 55.803 -0.021 0.000 0.792 86 Q CB 1.625 30.322 28.738 -0.069 0.000 1.280 86 Q HN 0.675 nan 8.270 nan 0.000 0.441 87 D N 0.648 121.269 120.400 0.367 0.000 2.692 87 D HA 0.321 4.961 4.640 0.000 0.000 0.303 87 D C -1.280 175.114 176.300 0.157 0.000 1.278 87 D CA -0.221 53.968 54.000 0.316 0.000 0.852 87 D CB 2.381 43.450 40.800 0.447 0.000 1.375 87 D HN 0.483 nan 8.370 nan 0.000 0.453 88 T N 1.109 115.726 114.554 0.105 0.000 2.780 88 T HA 0.445 4.795 4.350 0.000 0.000 0.294 88 T C -0.071 174.612 174.700 -0.029 0.000 0.949 88 T CA -0.296 61.824 62.100 0.032 0.000 1.074 88 T CB 0.437 69.328 68.868 0.037 0.000 0.910 88 T HN 0.201 nan 8.240 nan 0.000 0.501 89 L N 3.417 124.595 121.223 -0.075 0.000 2.307 89 L HA 0.679 5.019 4.340 0.000 0.000 0.284 89 L C -0.423 176.382 176.870 -0.108 0.000 1.023 89 L CA 0.074 54.834 54.840 -0.133 0.000 0.810 89 L CB 1.571 43.521 42.059 -0.182 0.000 1.231 89 L HN 0.527 nan 8.230 nan 0.000 0.423 90 S N 6.178 121.820 115.700 -0.096 0.000 2.500 90 S HA 0.753 5.223 4.470 0.000 0.000 0.301 90 S C -0.921 173.623 174.600 -0.094 0.000 1.092 90 S CA -0.497 57.654 58.200 -0.082 0.000 1.030 90 S CB 1.435 64.610 63.200 -0.042 0.000 1.031 90 S HN 0.713 nan 8.310 nan 0.000 0.483 91 I N 1.873 122.376 120.570 -0.111 0.000 2.649 91 I HA 0.585 4.755 4.170 0.000 0.000 0.289 91 I C 0.337 176.418 176.117 -0.060 0.000 1.222 91 I CA 0.232 61.469 61.300 -0.105 0.000 1.046 91 I CB 0.893 38.770 38.000 -0.206 0.000 1.272 91 I HN 0.876 nan 8.210 nan 0.000 0.425 92 G N 6.415 115.217 108.800 0.003 0.000 2.574 92 G HA2 -0.357 3.603 3.960 0.000 0.000 0.286 92 G HA3 -0.357 3.603 3.960 0.000 0.000 0.286 92 G C 0.135 175.060 174.900 0.042 0.000 1.212 92 G CA 0.739 45.869 45.100 0.051 0.000 0.979 92 G HN 1.062 nan 8.290 nan 0.000 0.557 93 D N -0.044 120.407 120.400 0.085 0.000 2.358 93 D HA 0.412 5.052 4.640 0.000 0.000 0.224 93 D C 0.606 176.924 176.300 0.029 0.000 1.123 93 D CA -0.273 53.774 54.000 0.078 0.000 0.833 93 D CB 0.220 41.099 40.800 0.132 0.000 0.946 93 D HN 0.319 nan 8.370 nan 0.000 0.505 94 L N 0.635 121.822 121.223 -0.059 0.000 2.312 94 L HA 0.450 4.790 4.340 0.000 0.000 0.281 94 L C 0.000 176.797 176.870 -0.123 0.000 1.070 94 L CA -0.049 54.684 54.840 -0.179 0.000 0.805 94 L CB 1.725 43.611 42.059 -0.287 0.000 1.174 94 L HN -0.117 nan 8.230 nan 0.000 0.434 95 T N 5.486 119.974 114.554 -0.110 0.000 2.815 95 T HA 0.585 4.935 4.350 0.000 0.000 0.289 95 T C -0.162 174.487 174.700 -0.085 0.000 1.000 95 T CA -0.122 61.931 62.100 -0.077 0.000 0.958 95 T CB 0.516 69.359 68.868 -0.041 0.000 0.944 95 T HN 0.282 nan 8.240 nan 0.000 0.442 96 I N 6.598 127.115 120.570 -0.088 0.000 2.428 96 I HA 0.309 4.479 4.170 0.000 0.000 0.279 96 I C -2.133 173.955 176.117 -0.048 0.000 1.040 96 I CA -2.362 58.891 61.300 -0.080 0.000 1.171 96 I CB 1.623 39.559 38.000 -0.107 0.000 1.312 96 I HN 0.300 nan 8.210 nan 0.000 0.470 97 P HA 0.118 nan 4.420 nan 0.000 0.276 97 P C -0.597 176.704 177.300 0.001 0.000 1.261 97 P CA -0.364 62.732 63.100 -0.006 0.000 0.800 97 P CB 0.569 32.267 31.700 -0.003 0.000 1.066 98 K N -1.717 118.694 120.400 0.019 0.000 3.156 98 K HA -0.229 4.091 4.320 0.000 0.000 0.266 98 K C 0.254 176.870 176.600 0.027 0.000 0.966 98 K CA 0.553 56.852 56.287 0.021 0.000 0.719 98 K CB -1.595 30.907 32.500 0.002 0.000 1.333 98 K HN 0.446 nan 8.250 nan 0.000 0.468 99 Q N 1.681 121.512 119.800 0.052 0.000 2.279 99 Q HA 0.131 4.471 4.340 0.000 0.000 0.256 99 Q C -0.643 175.449 176.000 0.154 0.000 0.937 99 Q CA -0.151 55.692 55.803 0.067 0.000 0.933 99 Q CB 0.909 29.663 28.738 0.027 0.000 1.189 99 Q HN 0.078 nan 8.270 nan 0.000 0.417 100 D N 3.830 124.283 120.400 0.089 0.000 2.302 100 D HA 0.449 5.089 4.640 0.000 0.000 0.248 100 D C -0.613 175.762 176.300 0.125 0.000 1.094 100 D CA 0.261 54.281 54.000 0.033 0.000 0.897 100 D CB 0.410 41.196 40.800 -0.025 0.000 1.200 100 D HN 0.495 nan 8.370 nan 0.000 0.429 101 F N -1.056 118.809 119.950 -0.142 0.000 2.741 101 F HA 0.720 5.247 4.527 0.000 0.000 0.313 101 F C -1.529 174.105 175.800 -0.276 0.000 1.153 101 F CA -1.493 56.379 58.000 -0.213 0.000 0.931 101 F CB 0.844 39.684 39.000 -0.267 0.000 1.335 101 F HN 0.255 nan 8.300 nan 0.000 0.460 102 A N 0.984 123.645 122.820 -0.265 0.000 2.292 102 A HA 0.630 4.950 4.320 0.000 0.000 0.319 102 A C -0.826 176.592 177.584 -0.277 0.000 1.206 102 A CA -0.595 51.114 52.037 -0.545 0.000 0.835 102 A CB 0.524 18.711 19.000 -1.355 0.000 1.164 102 A HN 0.799 nan 8.150 nan 0.000 0.505 103 E N 1.963 121.931 120.200 -0.386 0.000 2.156 103 E HA 0.613 4.963 4.350 0.000 0.000 0.279 103 E C -0.264 176.173 176.600 -0.272 0.000 0.965 103 E CA -0.723 55.556 56.400 -0.201 0.000 0.789 103 E CB 1.613 31.246 29.700 -0.112 0.000 1.098 103 E HN 0.598 nan 8.360 nan 0.000 0.397 104 A N 2.893 125.645 122.820 -0.113 0.000 2.362 104 A HA 0.257 4.577 4.320 0.000 0.000 0.276 104 A C 0.953 178.485 177.584 -0.086 0.000 1.153 104 A CA -0.341 51.624 52.037 -0.120 0.000 0.813 104 A CB 0.372 19.265 19.000 -0.178 0.000 1.081 104 A HN 0.806 nan 8.150 nan 0.000 0.507 105 T N -0.908 113.615 114.554 -0.051 0.000 3.044 105 T HA 0.280 4.630 4.350 0.000 0.000 0.250 105 T C 0.501 175.206 174.700 0.007 0.000 1.081 105 T CA 0.559 62.659 62.100 -0.001 0.000 1.040 105 T CB -0.011 68.905 68.868 0.081 0.000 0.962 105 T HN 0.413 nan 8.240 nan 0.000 0.506 106 S N 0.774 116.471 115.700 -0.004 0.000 2.575 106 S HA 0.519 4.989 4.470 0.000 0.000 0.278 106 S C -1.334 173.256 174.600 -0.016 0.000 1.139 106 S CA -0.860 57.346 58.200 0.010 0.000 0.954 106 S CB 2.406 65.625 63.200 0.032 0.000 1.054 106 S HN 0.404 nan 8.310 nan 0.000 0.483 107 E N 2.896 123.107 120.200 0.018 0.000 2.263 107 E HA 0.364 4.714 4.350 0.000 0.000 0.268 107 E C -2.764 173.926 176.600 0.151 0.000 0.884 107 E CA -2.304 54.127 56.400 0.052 0.000 0.766 107 E CB 2.177 31.891 29.700 0.023 0.000 1.196 107 E HN 0.275 nan 8.360 nan 0.000 0.416 108 P HA -0.004 nan 4.420 nan 0.000 0.271 108 P C 0.573 177.927 177.300 0.090 0.000 1.220 108 P CA 0.100 63.281 63.100 0.135 0.000 0.768 108 P CB 1.249 33.016 31.700 0.112 0.000 0.848 109 G N 2.931 111.762 108.800 0.052 0.000 2.433 109 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 109 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 109 G C 1.413 176.317 174.900 0.006 0.000 1.186 109 G CA 0.240 45.348 45.100 0.013 0.000 0.779 109 G HN 0.448 nan 8.290 nan 0.000 0.543 110 L N 0.853 122.100 121.223 0.040 0.000 2.201 110 L HA -0.061 4.279 4.340 0.000 0.000 0.212 110 L C 3.068 179.916 176.870 -0.036 0.000 1.105 110 L CA 1.475 56.359 54.840 0.073 0.000 0.775 110 L CB -0.575 41.518 42.059 0.057 0.000 0.913 110 L HN 0.252 nan 8.230 nan 0.000 0.440 111 T N -1.238 113.181 114.554 -0.224 0.000 2.896 111 T HA -0.032 4.318 4.350 0.000 0.000 0.263 111 T C 1.161 175.439 174.700 -0.703 0.000 1.050 111 T CA 1.108 62.842 62.100 -0.609 0.000 1.140 111 T CB -0.054 68.125 68.868 -1.148 0.000 0.877 111 T HN 0.141 nan 8.240 nan 0.000 0.457 112 F N 0.068 120.014 119.950 -0.006 0.000 2.834 112 F HA 0.611 5.138 4.527 0.000 0.000 0.332 112 F C 2.187 177.883 175.800 -0.174 0.000 1.056 112 F CA -0.855 57.109 58.000 -0.060 0.000 1.178 112 F CB -0.621 38.382 39.000 0.005 0.000 1.037 112 F HN 0.071 nan 8.300 nan 0.000 0.580 113 A N 0.108 122.877 122.820 -0.085 0.000 1.940 113 A HA -0.152 4.168 4.320 0.000 0.000 0.219 113 A C 1.527 178.827 177.584 -0.473 0.000 1.176 113 A CA 1.673 53.496 52.037 -0.357 0.000 0.631 113 A CB -1.174 17.355 19.000 -0.785 0.000 0.814 113 A HN 0.348 nan 8.150 nan 0.000 0.446 114 F N -0.011 119.997 119.950 0.096 0.000 2.693 114 F HA 0.317 4.844 4.527 0.000 0.000 0.303 114 F C 1.552 177.369 175.800 0.028 0.000 1.097 114 F CA -0.246 57.788 58.000 0.057 0.000 1.330 114 F CB -0.069 38.959 39.000 0.048 0.000 1.067 114 F HN 0.216 nan 8.300 nan 0.000 0.565 115 G N 0.402 109.215 108.800 0.022 0.000 2.539 115 G HA2 0.154 4.114 3.960 0.000 0.000 0.258 115 G HA3 0.154 4.114 3.960 0.000 0.000 0.258 115 G C 0.727 175.517 174.900 -0.183 0.000 1.202 115 G CA -0.451 44.563 45.100 -0.143 0.000 0.851 115 G HN 0.182 nan 8.290 nan 0.000 0.556 116 K N -0.092 120.224 120.400 -0.140 0.000 2.305 116 K HA 0.061 4.381 4.320 0.000 0.000 0.199 116 K C 0.541 176.946 176.600 -0.325 0.000 1.047 116 K CA 0.228 56.379 56.287 -0.227 0.000 0.976 116 K CB -0.025 32.276 32.500 -0.332 0.000 0.765 116 K HN 0.578 nan 8.250 nan 0.000 0.474 117 F N 0.170 119.966 119.950 -0.258 0.000 2.382 117 F HA 0.189 4.716 4.527 0.000 0.000 0.331 117 F C 0.701 176.348 175.800 -0.255 0.000 1.121 117 F CA -0.745 57.075 58.000 -0.300 0.000 1.183 117 F CB 0.562 39.428 39.000 -0.223 0.000 1.207 117 F HN -0.193 nan 8.300 nan 0.000 0.555 118 D N 0.943 121.274 120.400 -0.115 0.000 2.277 118 D HA 0.234 4.874 4.640 0.000 0.000 0.209 118 D C 0.859 176.978 176.300 -0.301 0.000 0.970 118 D CA 0.961 54.851 54.000 -0.184 0.000 0.874 118 D CB 0.689 41.566 40.800 0.127 0.000 0.982 118 D HN 0.775 nan 8.370 nan 0.000 0.504 119 G N -0.123 108.504 108.800 -0.288 0.000 2.682 119 G HA2 0.513 4.473 3.960 0.000 0.000 0.303 119 G HA3 0.513 4.473 3.960 0.000 0.000 0.303 119 G C -1.636 172.778 174.900 -0.811 0.000 1.341 119 G CA -0.488 44.047 45.100 -0.942 0.000 0.784 119 G HN -0.099 nan 8.290 nan 0.000 0.497 120 I N 0.483 120.305 120.570 -1.247 0.000 2.509 120 I HA 0.489 4.659 4.170 0.000 0.000 0.293 120 I C -0.842 174.990 176.117 -0.476 0.000 1.020 120 I CA -0.715 60.161 61.300 -0.707 0.000 1.088 120 I CB 1.607 39.294 38.000 -0.521 0.000 1.267 120 I HN 0.426 nan 8.210 nan 0.000 0.430 121 L N 4.979 126.044 121.223 -0.263 0.000 2.353 121 L HA 0.618 4.958 4.340 0.000 0.000 0.270 121 L C 0.356 177.176 176.870 -0.084 0.000 1.003 121 L CA -0.336 54.400 54.840 -0.174 0.000 0.862 121 L CB 1.147 43.108 42.059 -0.164 0.000 1.221 121 L HN 0.762 nan 8.230 nan 0.000 0.430 122 G N 4.069 112.853 108.800 -0.027 0.000 2.442 122 G HA2 0.375 4.335 3.960 0.000 0.000 0.249 122 G HA3 0.375 4.335 3.960 0.000 0.000 0.249 122 G C 0.132 175.063 174.900 0.053 0.000 1.263 122 G CA -0.359 44.765 45.100 0.039 0.000 0.846 122 G HN 0.720 nan 8.290 nan 0.000 0.555 123 L N 2.441 123.710 121.223 0.077 0.000 3.122 123 L HA 0.277 4.617 4.340 0.000 0.000 0.274 123 L C 1.595 178.721 176.870 0.427 0.000 1.222 123 L CA -0.320 54.576 54.840 0.094 0.000 1.028 123 L CB 0.386 42.314 42.059 -0.219 0.000 1.386 123 L HN 0.664 nan 8.230 nan 0.000 0.578 124 G N -1.070 107.943 108.800 0.354 0.000 2.508 124 G HA2 0.167 4.127 3.960 0.000 0.000 0.278 124 G HA3 0.167 4.127 3.960 0.000 0.000 0.278 124 G C -0.891 174.142 174.900 0.223 0.000 1.389 124 G CA -0.283 45.032 45.100 0.359 0.000 1.050 124 G HN -0.097 nan 8.290 nan 0.000 0.522 125 Y N 0.268 120.538 120.300 -0.050 0.000 2.379 125 Y HA 0.067 4.617 4.550 0.000 0.000 0.337 125 Y C 2.016 177.895 175.900 -0.035 0.000 1.238 125 Y CA 0.447 58.547 58.100 0.001 0.000 1.405 125 Y CB 1.009 39.370 38.460 -0.164 0.000 1.310 125 Y HN 0.637 nan 8.280 nan 0.000 0.569 126 D N -1.329 119.037 120.400 -0.057 0.000 2.310 126 D HA -0.173 4.467 4.640 0.000 0.000 0.212 126 D C 1.580 177.806 176.300 -0.122 0.000 0.965 126 D CA 1.416 55.223 54.000 -0.321 0.000 0.879 126 D CB -0.955 39.347 40.800 -0.831 0.000 0.921 126 D HN 0.670 nan 8.370 nan 0.000 0.510 127 T N -0.384 114.157 114.554 -0.022 0.000 2.881 127 T HA -0.144 4.206 4.350 0.000 0.000 0.270 127 T C 1.909 176.571 174.700 -0.063 0.000 1.068 127 T CA 1.122 63.196 62.100 -0.043 0.000 1.131 127 T CB -0.777 68.059 68.868 -0.052 0.000 0.871 127 T HN 0.557 nan 8.240 nan 0.000 0.479 128 I N -0.797 119.736 120.570 -0.062 0.000 3.877 128 I HA 0.458 4.628 4.170 0.000 0.000 0.332 128 I C 0.438 176.526 176.117 -0.048 0.000 1.525 128 I CA -0.814 60.435 61.300 -0.084 0.000 1.146 128 I CB 0.244 38.153 38.000 -0.152 0.000 1.137 128 I HN 0.000 nan 8.210 nan 0.000 0.424 129 S N 1.908 117.588 115.700 -0.033 0.000 2.481 129 S HA 0.341 4.811 4.470 0.000 0.000 0.276 129 S C 0.273 174.886 174.600 0.022 0.000 1.247 129 S CA -0.366 57.838 58.200 0.007 0.000 1.053 129 S CB 0.617 63.804 63.200 -0.023 0.000 0.925 129 S HN 0.232 nan 8.310 nan 0.000 0.491 130 V N 6.117 126.073 119.914 0.070 0.000 2.599 130 V HA 0.086 4.206 4.120 0.000 0.000 0.300 130 V C 0.683 176.839 176.094 0.103 0.000 1.034 130 V CA 0.479 62.807 62.300 0.046 0.000 1.115 130 V CB 0.214 32.026 31.823 -0.018 0.000 0.934 130 V HN 1.074 nan 8.190 nan 0.000 0.485 131 D N 2.099 122.527 120.400 0.047 0.000 3.079 131 D HA -0.218 4.422 4.640 0.000 0.000 0.214 131 D C 0.786 177.100 176.300 0.024 0.000 1.145 131 D CA 1.249 55.279 54.000 0.049 0.000 0.958 131 D CB -1.073 39.791 40.800 0.106 0.000 1.117 131 D HN 0.962 nan 8.370 nan 0.000 0.416 132 K N -1.521 118.884 120.400 0.007 0.000 3.035 132 K HA -0.225 4.095 4.320 0.000 0.000 0.262 132 K C -0.167 176.418 176.600 -0.025 0.000 1.024 132 K CA 0.668 56.942 56.287 -0.023 0.000 0.748 132 K CB -1.397 31.083 32.500 -0.032 0.000 1.247 132 K HN 0.231 nan 8.250 nan 0.000 0.482 133 V N 1.367 121.283 119.914 0.003 0.000 2.585 133 V HA -0.030 4.090 4.120 0.000 0.000 0.296 133 V C 1.167 177.240 176.094 -0.034 0.000 1.035 133 V CA -0.239 62.060 62.300 -0.002 0.000 1.084 133 V CB 1.311 33.150 31.823 0.028 0.000 0.953 133 V HN 0.089 nan 8.190 nan 0.000 0.483 134 V N 8.763 128.654 119.914 -0.039 0.000 2.458 134 V HA 0.078 4.198 4.120 0.000 0.000 0.287 134 V C -1.832 174.259 176.094 -0.005 0.000 1.009 134 V CA -0.887 61.380 62.300 -0.055 0.000 1.091 134 V CB 0.345 32.160 31.823 -0.013 0.000 0.960 134 V HN 0.809 nan 8.190 nan 0.000 0.476 135 P HA 0.171 nan 4.420 nan 0.000 0.272 135 P C -1.994 175.400 177.300 0.157 0.000 1.223 135 P CA -1.351 61.812 63.100 0.106 0.000 0.784 135 P CB 0.161 31.974 31.700 0.187 0.000 0.923 136 P HA -0.230 nan 4.420 nan 0.000 0.216 136 P C 1.291 178.640 177.300 0.081 0.000 1.157 136 P CA 1.396 64.513 63.100 0.030 0.000 0.880 136 P CB -0.344 31.321 31.700 -0.058 0.000 0.791 137 F N -1.544 118.410 119.950 0.007 0.000 2.134 137 F HA -0.200 4.327 4.527 0.000 0.000 0.299 137 F C 2.102 177.938 175.800 0.059 0.000 1.097 137 F CA 1.418 59.424 58.000 0.011 0.000 1.264 137 F CB -1.025 37.998 39.000 0.038 0.000 1.001 137 F HN -0.107 nan 8.300 nan 0.000 0.479 138 Y N -0.050 120.250 120.300 0.001 0.000 2.224 138 Y HA -0.230 4.320 4.550 0.000 0.000 0.289 138 Y C 2.537 178.372 175.900 -0.109 0.000 1.146 138 Y CA 1.807 59.861 58.100 -0.076 0.000 1.182 138 Y CB -1.097 37.372 38.460 0.015 0.000 0.983 138 Y HN 0.119 nan 8.280 nan 0.000 0.524 139 N N 0.245 119.001 118.700 0.092 0.000 2.120 139 N HA -0.155 4.585 4.740 0.000 0.000 0.188 139 N C 1.881 177.358 175.510 -0.055 0.000 1.024 139 N CA 1.394 54.453 53.050 0.016 0.000 0.852 139 N CB -0.458 38.035 38.487 0.011 0.000 1.003 139 N HN 0.295 nan 8.380 nan 0.000 0.424 140 A N 0.402 123.156 122.820 -0.110 0.000 1.972 140 A HA -0.048 4.272 4.320 0.000 0.000 0.219 140 A C 2.368 179.848 177.584 -0.173 0.000 1.169 140 A CA 0.964 52.911 52.037 -0.149 0.000 0.635 140 A CB -0.616 18.277 19.000 -0.178 0.000 0.810 140 A HN 0.382 nan 8.150 nan 0.000 0.446 141 I N -1.044 119.374 120.570 -0.254 0.000 2.233 141 I HA -0.240 3.930 4.170 0.000 0.000 0.243 141 I C 2.703 178.755 176.117 -0.109 0.000 1.093 141 I CA 1.672 62.835 61.300 -0.228 0.000 1.380 141 I CB -0.273 37.523 38.000 -0.339 0.000 1.067 141 I HN 0.411 nan 8.210 nan 0.000 0.413 142 Q N 1.185 120.943 119.800 -0.070 0.000 2.234 142 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 142 Q C 1.743 177.726 176.000 -0.028 0.000 0.980 142 Q CA 1.617 57.404 55.803 -0.026 0.000 0.869 142 Q CB -0.096 28.643 28.738 0.003 0.000 0.912 142 Q HN 0.507 nan 8.270 nan 0.000 0.436 143 Q N -0.112 119.663 119.800 -0.040 0.000 2.280 143 Q HA 0.044 4.384 4.340 0.000 0.000 0.202 143 Q C -0.519 175.463 176.000 -0.031 0.000 0.903 143 Q CA 0.243 56.027 55.803 -0.032 0.000 0.948 143 Q CB 0.570 29.287 28.738 -0.036 0.000 1.058 143 Q HN 0.355 nan 8.270 nan 0.000 0.493 144 D N 0.420 120.799 120.400 -0.035 0.000 2.751 144 D HA -0.200 4.440 4.640 0.000 0.000 0.233 144 D C 0.357 176.648 176.300 -0.015 0.000 1.149 144 D CA 0.619 54.605 54.000 -0.022 0.000 0.682 144 D CB -0.900 39.895 40.800 -0.008 0.000 1.068 144 D HN 0.409 nan 8.370 nan 0.000 0.429 145 L N -1.075 120.126 121.223 -0.036 0.000 2.567 145 L HA 0.170 4.510 4.340 0.000 0.000 0.225 145 L C 1.128 178.007 176.870 0.015 0.000 1.119 145 L CA 0.483 55.305 54.840 -0.030 0.000 0.871 145 L CB 0.114 42.122 42.059 -0.085 0.000 1.036 145 L HN 0.004 nan 8.230 nan 0.000 0.459 146 L N -1.019 120.219 121.223 0.025 0.000 2.341 146 L HA 0.344 4.684 4.340 0.000 0.000 0.267 146 L C 0.340 177.270 176.870 0.100 0.000 1.009 146 L CA -0.714 54.192 54.840 0.110 0.000 0.819 146 L CB 1.823 43.940 42.059 0.097 0.000 1.323 146 L HN -0.150 nan 8.230 nan 0.000 0.425 147 D N 0.338 120.820 120.400 0.136 0.000 2.249 147 D HA 0.019 4.659 4.640 0.000 0.000 0.205 147 D C -0.047 176.305 176.300 0.086 0.000 0.962 147 D CA 1.099 55.155 54.000 0.094 0.000 0.860 147 D CB 0.574 41.425 40.800 0.086 0.000 0.955 147 D HN 0.558 nan 8.370 nan 0.000 0.505 148 E N -0.235 120.037 120.200 0.120 0.000 2.340 148 E HA 0.310 4.660 4.350 0.000 0.000 0.273 148 E C -0.546 176.152 176.600 0.163 0.000 0.891 148 E CA -0.647 55.824 56.400 0.119 0.000 0.757 148 E CB 2.146 31.924 29.700 0.130 0.000 1.231 148 E HN -0.238 nan 8.360 nan 0.000 0.439 149 K N 2.802 123.285 120.400 0.140 0.000 3.006 149 K HA 0.137 4.457 4.320 0.000 0.000 0.262 149 K C -0.223 176.610 176.600 0.387 0.000 1.289 149 K CA 0.018 56.419 56.287 0.191 0.000 1.245 149 K CB -0.314 32.236 32.500 0.083 0.000 1.614 149 K HN 0.382 nan 8.250 nan 0.000 0.322 150 R N -0.031 120.767 120.500 0.497 0.000 2.734 150 R HA 0.505 4.845 4.340 0.000 0.000 0.271 150 R C -1.145 175.324 176.300 0.283 0.000 1.021 150 R CA -0.958 55.320 56.100 0.298 0.000 0.893 150 R CB 0.925 31.287 30.300 0.102 0.000 1.244 150 R HN 0.035 nan 8.270 nan 0.000 0.464 151 F N -1.643 118.222 119.950 -0.142 0.000 2.664 151 F HA 0.957 5.484 4.527 -0.000 0.000 0.317 151 F C -1.498 174.158 175.800 -0.240 0.000 1.108 151 F CA -0.978 56.826 58.000 -0.327 0.000 0.957 151 F CB 1.810 40.375 39.000 -0.725 0.000 1.365 151 F HN 0.932 nan 8.300 nan 0.000 0.475 152 A N 0.871 123.604 122.820 -0.145 0.000 2.609 152 A HA 0.832 5.152 4.320 0.000 0.000 0.291 152 A C -2.387 175.041 177.584 -0.260 0.000 1.096 152 A CA -0.676 51.254 52.037 -0.178 0.000 0.684 152 A CB 1.327 20.171 19.000 -0.260 0.000 1.282 152 A HN 0.688 nan 8.150 nan 0.000 0.412 153 F N 0.410 120.095 119.950 -0.441 0.000 2.529 153 F HA 0.575 5.102 4.527 0.000 0.000 0.320 153 F C -0.728 174.884 175.800 -0.315 0.000 1.118 153 F CA -0.284 57.531 58.000 -0.309 0.000 0.915 153 F CB 2.132 41.008 39.000 -0.208 0.000 1.161 153 F HN 0.591 nan 8.300 nan 0.000 0.445 154 Y N 4.792 125.118 120.300 0.044 0.000 2.328 154 Y HA 0.703 5.253 4.550 0.000 0.000 0.336 154 Y C -1.701 174.243 175.900 0.074 0.000 0.960 154 Y CA -1.350 56.870 58.100 0.199 0.000 1.134 154 Y CB 0.993 39.649 38.460 0.326 0.000 1.166 154 Y HN 0.457 nan 8.280 nan 0.000 0.464 155 L N 6.793 127.602 121.223 -0.689 0.000 2.296 155 L HA 0.605 4.945 4.340 0.000 0.000 0.286 155 L C 0.927 177.358 176.870 -0.733 0.000 1.023 155 L CA -0.996 53.441 54.840 -0.671 0.000 0.812 155 L CB 1.393 43.063 42.059 -0.650 0.000 1.223 155 L HN 0.905 nan 8.230 nan 0.000 0.421 156 G N 1.065 109.683 108.800 -0.303 0.000 2.684 156 G HA2 0.200 4.160 3.960 0.000 0.000 0.255 156 G HA3 0.200 4.160 3.960 0.000 0.000 0.255 156 G C -0.957 173.970 174.900 0.045 0.000 1.219 156 G CA -0.014 45.028 45.100 -0.098 0.000 0.901 156 G HN 0.652 nan 8.290 nan 0.000 0.548 157 D N -0.684 119.744 120.400 0.048 0.000 2.616 157 D HA 0.233 4.873 4.640 0.000 0.000 0.238 157 D C 0.412 176.734 176.300 0.037 0.000 1.354 157 D CA -0.513 53.519 54.000 0.054 0.000 0.970 157 D CB 0.825 41.644 40.800 0.033 0.000 1.369 157 D HN 0.411 nan 8.370 nan 0.000 0.585 158 T N 1.428 115.995 114.554 0.021 0.000 3.058 158 T HA 0.421 4.771 4.350 0.000 0.000 0.249 158 T C 0.277 174.982 174.700 0.009 0.000 0.949 158 T CA 0.512 62.616 62.100 0.007 0.000 1.204 158 T CB -1.120 67.738 68.868 -0.018 0.000 0.963 158 T HN 0.785 nan 8.240 nan 0.000 0.634 159 T N -0.577 114.008 114.554 0.051 0.000 0.545 159 T HA -0.147 4.203 4.350 0.000 0.000 0.774 159 T C 0.331 175.074 174.700 0.071 0.000 0.992 159 T CA 0.023 62.172 62.100 0.081 0.000 4.076 159 T CB -0.966 67.980 68.868 0.130 0.000 2.303 159 T HN 0.564 nan 8.240 nan 0.000 0.398 160 E N 1.968 122.210 120.200 0.071 0.000 2.147 160 E HA -0.208 4.142 4.350 0.000 0.000 0.199 160 E C 1.045 177.682 176.600 0.062 0.000 1.005 160 E CA 1.907 58.340 56.400 0.055 0.000 0.810 160 E CB -0.050 29.677 29.700 0.045 0.000 0.736 160 E HN 0.812 nan 8.360 nan 0.000 0.460 161 N N -3.772 114.982 118.700 0.091 0.000 3.204 161 N HA 0.181 4.921 4.740 0.000 0.000 0.285 161 N C 0.708 176.278 175.510 0.099 0.000 1.536 161 N CA -0.294 52.805 53.050 0.083 0.000 0.832 161 N CB 0.825 39.360 38.487 0.080 0.000 1.645 161 N HN -0.052 nan 8.380 nan 0.000 0.586 162 G N -1.560 107.289 108.800 0.082 0.000 2.744 162 G HA2 0.432 4.392 3.960 0.000 0.000 0.211 162 G HA3 0.432 4.392 3.960 0.000 0.000 0.211 162 G C 0.661 175.658 174.900 0.161 0.000 1.143 162 G CA 0.588 45.753 45.100 0.107 0.000 0.788 162 G HN 1.044 nan 8.290 nan 0.000 0.534 163 G N -1.081 107.803 108.800 0.140 0.000 2.331 163 G HA2 0.284 4.244 3.960 0.000 0.000 0.402 163 G HA3 0.284 4.244 3.960 0.000 0.000 0.402 163 G C -1.416 173.585 174.900 0.168 0.000 1.275 163 G CA -0.193 44.979 45.100 0.120 0.000 1.003 163 G HN 0.538 nan 8.290 nan 0.000 0.500 164 E N -0.898 119.397 120.200 0.159 0.000 2.388 164 E HA 0.585 4.935 4.350 0.000 0.000 0.289 164 E C -0.512 176.022 176.600 -0.109 0.000 0.944 164 E CA -0.317 56.127 56.400 0.073 0.000 0.792 164 E CB 1.575 31.366 29.700 0.152 0.000 1.239 164 E HN 1.604 nan 8.360 nan 0.000 0.412 165 A N 2.684 125.314 122.820 -0.317 0.000 2.324 165 A HA 0.729 5.049 4.320 0.000 0.000 0.330 165 A C -0.600 176.688 177.584 -0.494 0.000 1.165 165 A CA -0.386 51.175 52.037 -0.794 0.000 0.813 165 A CB 1.713 20.021 19.000 -1.153 0.000 1.197 165 A HN 0.453 nan 8.150 nan 0.000 0.484 166 T N 2.041 116.270 114.554 -0.543 0.000 2.812 166 T HA 0.574 4.924 4.350 0.000 0.000 0.282 166 T C -1.130 173.340 174.700 -0.384 0.000 0.990 166 T CA 0.092 62.044 62.100 -0.246 0.000 0.960 166 T CB 0.296 69.147 68.868 -0.029 0.000 0.948 166 T HN 0.344 nan 8.240 nan 0.000 0.438 167 F N 1.449 121.484 119.950 0.141 0.000 2.436 167 F HA 0.575 5.102 4.527 -0.000 0.000 0.340 167 F C 1.300 177.304 175.800 0.340 0.000 1.113 167 F CA -0.337 57.813 58.000 0.250 0.000 1.022 167 F CB 1.677 40.792 39.000 0.192 0.000 1.128 167 F HN 0.842 nan 8.300 nan 0.000 0.466 168 G N 1.584 110.710 108.800 0.543 0.000 2.137 168 G HA2 0.214 4.174 3.960 0.000 0.000 0.237 168 G HA3 0.214 4.174 3.960 0.000 0.000 0.237 168 G C 0.120 175.180 174.900 0.266 0.000 1.002 168 G CA -0.108 45.238 45.100 0.409 0.000 0.702 168 G HN 1.499 nan 8.290 nan 0.000 0.515 169 G N -1.065 107.868 108.800 0.222 0.000 2.317 169 G HA2 0.652 4.612 3.960 0.000 0.000 0.293 169 G HA3 0.652 4.612 3.960 0.000 0.000 0.293 169 G C -0.729 174.257 174.900 0.143 0.000 1.287 169 G CA -0.091 45.103 45.100 0.157 0.000 0.850 169 G HN 1.582 nan 8.290 nan 0.000 0.515 170 I N -2.747 117.918 120.570 0.159 0.000 3.145 170 I HA 0.826 4.996 4.170 0.000 0.000 0.313 170 I C -1.820 174.419 176.117 0.203 0.000 1.122 170 I CA -1.004 60.434 61.300 0.229 0.000 0.987 170 I CB 2.778 40.970 38.000 0.320 0.000 1.236 170 I HN 0.376 nan 8.210 nan 0.000 0.453 171 D N 2.713 123.264 120.400 0.253 0.000 2.460 171 D HA 0.199 4.839 4.640 0.000 0.000 0.232 171 D C 0.627 176.867 176.300 -0.099 0.000 1.079 171 D CA -0.197 53.840 54.000 0.062 0.000 0.864 171 D CB 1.250 42.081 40.800 0.051 0.000 1.048 171 D HN 0.531 nan 8.370 nan 0.000 0.523 172 E N 1.278 121.373 120.200 -0.174 0.000 2.265 172 E HA -0.137 4.213 4.350 0.000 0.000 0.196 172 E C 1.595 177.813 176.600 -0.636 0.000 0.996 172 E CA 0.682 56.769 56.400 -0.522 0.000 0.832 172 E CB 0.070 29.558 29.700 -0.354 0.000 0.756 172 E HN 0.525 nan 8.360 nan 0.000 0.491 173 S N 0.485 115.949 115.700 -0.393 0.000 2.515 173 S HA 0.007 4.477 4.470 0.000 0.000 0.231 173 S C 1.484 175.829 174.600 -0.425 0.000 0.987 173 S CA 0.399 58.382 58.200 -0.362 0.000 0.936 173 S CB 0.108 63.162 63.200 -0.243 0.000 0.766 173 S HN 0.004 nan 8.310 nan 0.000 0.528 174 K N 0.951 121.048 120.400 -0.506 0.000 2.374 174 K HA 0.323 4.643 4.320 0.000 0.000 0.196 174 K C -0.058 176.289 176.600 -0.423 0.000 1.023 174 K CA -0.037 55.903 56.287 -0.579 0.000 1.103 174 K CB -0.199 31.966 32.500 -0.558 0.000 0.848 174 K HN 0.723 nan 8.250 nan 0.000 0.528 175 F N -0.246 119.388 119.950 -0.526 0.000 2.685 175 F HA 0.559 5.086 4.527 0.000 0.000 0.315 175 F C -1.221 174.443 175.800 -0.226 0.000 1.126 175 F CA -1.560 56.230 58.000 -0.350 0.000 0.950 175 F CB 1.175 39.935 39.000 -0.399 0.000 1.360 175 F HN -0.222 nan 8.300 nan 0.000 0.469 176 K N 1.222 121.657 120.400 0.058 0.000 2.435 176 K HA 0.850 5.170 4.320 0.000 0.000 0.251 176 K C -0.146 176.528 176.600 0.124 0.000 0.954 176 K CA -0.579 55.692 56.287 -0.027 0.000 0.820 176 K CB 1.930 34.399 32.500 -0.051 0.000 1.292 176 K HN 1.907 nan 8.250 nan 0.000 0.436 177 G N 1.470 110.312 108.800 0.069 0.000 2.725 177 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 177 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 177 G C -1.338 173.655 174.900 0.155 0.000 1.357 177 G CA -0.300 44.856 45.100 0.094 0.000 0.866 177 G HN 0.747 nan 8.290 nan 0.000 0.548 178 D N -0.334 120.120 120.400 0.089 0.000 2.329 178 D HA 0.533 5.173 4.640 0.000 0.000 0.246 178 D C 0.807 177.078 176.300 -0.049 0.000 1.111 178 D CA 0.025 54.057 54.000 0.054 0.000 0.941 178 D CB 0.983 41.792 40.800 0.014 0.000 1.169 178 D HN 0.512 nan 8.370 nan 0.000 0.441 179 I N 0.768 121.229 120.570 -0.182 0.000 2.353 179 I HA 0.097 4.267 4.170 0.000 0.000 0.293 179 I C 0.411 176.200 176.117 -0.546 0.000 0.992 179 I CA -0.172 60.823 61.300 -0.509 0.000 1.268 179 I CB 1.158 38.664 38.000 -0.823 0.000 1.387 179 I HN -0.015 nan 8.210 nan 0.000 0.478 180 T N 5.280 119.541 114.554 -0.489 0.000 2.744 180 T HA 0.275 4.625 4.350 0.000 0.000 0.291 180 T C -0.724 173.695 174.700 -0.468 0.000 0.957 180 T CA -0.312 61.528 62.100 -0.434 0.000 1.002 180 T CB 0.198 68.851 68.868 -0.359 0.000 0.919 180 T HN 0.286 nan 8.240 nan 0.000 0.468 181 W N 3.562 124.779 121.300 -0.139 0.000 2.315 181 W HA 0.561 5.221 4.660 -0.000 0.000 0.316 181 W C -0.265 176.257 176.519 0.005 0.000 1.211 181 W CA -0.983 56.322 57.345 -0.067 0.000 1.201 181 W CB 0.583 30.028 29.460 -0.026 0.000 1.184 181 W HN 0.354 nan 8.180 nan 0.000 0.544 182 L N 5.426 126.824 121.223 0.291 0.000 2.353 182 L HA 0.360 4.700 4.340 0.000 0.000 0.270 182 L C -2.340 174.661 176.870 0.218 0.000 1.003 182 L CA -2.272 52.715 54.840 0.246 0.000 0.862 182 L CB 0.910 43.059 42.059 0.150 0.000 1.221 182 L HN 0.031 nan 8.230 nan 0.000 0.430 183 P HA -0.051 nan 4.420 nan 0.000 0.264 183 P C -0.072 177.305 177.300 0.127 0.000 1.183 183 P CA -0.008 63.185 63.100 0.155 0.000 0.763 183 P CB 0.661 32.438 31.700 0.128 0.000 0.807 184 V N 5.249 125.234 119.914 0.118 0.000 2.485 184 V HA -0.023 4.097 4.120 0.000 0.000 0.287 184 V C 2.077 178.172 176.094 0.003 0.000 1.022 184 V CA 0.454 62.793 62.300 0.065 0.000 1.067 184 V CB 0.214 32.052 31.823 0.026 0.000 0.967 184 V HN 0.610 nan 8.190 nan 0.000 0.479 185 R N 4.700 125.201 120.500 0.001 0.000 2.062 185 R HA 0.038 4.378 4.340 0.000 0.000 0.231 185 R C 0.558 176.828 176.300 -0.050 0.000 1.136 185 R CA 1.163 57.261 56.100 -0.003 0.000 0.948 185 R CB 0.252 30.563 30.300 0.019 0.000 0.845 185 R HN 0.663 nan 8.270 nan 0.000 0.430 186 R N 0.156 120.599 120.500 -0.095 0.000 2.621 186 R HA 0.263 4.603 4.340 0.000 0.000 0.284 186 R C -1.235 174.878 176.300 -0.312 0.000 0.998 186 R CA -0.712 55.298 56.100 -0.151 0.000 0.895 186 R CB 2.144 32.392 30.300 -0.088 0.000 1.195 186 R HN -0.016 nan 8.270 nan 0.000 0.450 187 K N 1.972 122.093 120.400 -0.465 0.000 2.219 187 K HA 0.389 4.709 4.320 0.000 0.000 0.280 187 K C -0.166 176.064 176.600 -0.617 0.000 1.104 187 K CA -0.012 55.686 56.287 -0.982 0.000 0.925 187 K CB 1.202 33.100 32.500 -1.003 0.000 1.261 187 K HN 0.732 nan 8.250 nan 0.000 0.445 188 A N 2.938 125.483 122.820 -0.460 0.000 2.171 188 A HA 0.113 4.433 4.320 0.000 0.000 0.122 188 A C -0.787 176.720 177.584 -0.128 0.000 1.489 188 A CA -0.383 51.524 52.037 -0.216 0.000 2.492 188 A CB -0.217 18.651 19.000 -0.219 0.000 2.559 188 A HN 0.426 nan 8.150 nan 0.000 1.176 189 Y N -0.876 119.383 120.300 -0.068 0.000 2.260 189 Y HA 0.373 4.923 4.550 -0.000 0.000 0.339 189 Y C -0.168 175.750 175.900 0.031 0.000 1.317 189 Y CA 0.253 58.364 58.100 0.018 0.000 1.514 189 Y CB 0.311 38.760 38.460 -0.019 0.000 1.382 189 Y HN 0.475 nan 8.280 nan 0.000 0.581 190 W N 2.006 123.505 121.300 0.333 0.000 2.072 190 W HA 0.264 4.924 4.660 0.000 0.000 0.413 190 W C -0.064 176.507 176.519 0.087 0.000 0.865 190 W CA -0.255 57.259 57.345 0.282 0.000 1.579 190 W CB -0.067 29.591 29.460 0.330 0.000 1.720 190 W HN 0.308 nan 8.180 nan 0.000 0.301 191 E N 2.225 122.523 120.200 0.164 0.000 2.197 191 E HA 0.373 4.723 4.350 0.000 0.000 0.281 191 E C -0.266 176.319 176.600 -0.024 0.000 0.995 191 E CA -0.477 55.931 56.400 0.013 0.000 0.808 191 E CB 1.217 30.924 29.700 0.011 0.000 1.093 191 E HN 0.218 nan 8.360 nan 0.000 0.394 192 V N 0.966 120.801 119.914 -0.131 0.000 3.096 192 V HA 0.526 4.646 4.120 0.000 0.000 0.319 192 V C -0.433 175.654 176.094 -0.012 0.000 1.103 192 V CA -1.103 61.138 62.300 -0.100 0.000 1.016 192 V CB 1.523 33.191 31.823 -0.258 0.000 1.090 192 V HN 0.567 nan 8.190 nan 0.000 0.449 193 K N 1.967 122.433 120.400 0.110 0.000 2.349 193 K HA 0.327 4.647 4.320 0.000 0.000 0.289 193 K C -1.085 175.746 176.600 0.385 0.000 1.064 193 K CA -0.179 56.233 56.287 0.207 0.000 0.947 193 K CB 0.489 33.103 32.500 0.191 0.000 1.007 193 K HN 0.619 nan 8.250 nan 0.000 0.478 194 F N 4.319 124.398 119.950 0.215 0.000 2.351 194 F HA 0.147 4.674 4.527 0.000 0.000 0.362 194 F C 0.597 176.529 175.800 0.220 0.000 1.131 194 F CA -0.982 57.221 58.000 0.337 0.000 1.187 194 F CB 0.127 39.317 39.000 0.316 0.000 1.434 194 F HN 0.588 nan 8.300 nan 0.000 0.553 195 E N 2.641 123.061 120.200 0.366 0.000 2.385 195 E HA 0.258 4.608 4.350 0.000 0.000 0.194 195 E C 0.907 177.464 176.600 -0.072 0.000 1.013 195 E CA 0.274 56.737 56.400 0.104 0.000 0.866 195 E CB 0.452 30.244 29.700 0.153 0.000 0.832 195 E HN 0.669 nan 8.360 nan 0.000 0.500 196 G N 0.774 109.517 108.800 -0.094 0.000 2.601 196 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 196 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 196 G C -1.935 172.765 174.900 -0.333 0.000 1.456 196 G CA -0.681 44.212 45.100 -0.344 0.000 0.804 196 G HN 0.055 nan 8.290 nan 0.000 0.499 197 I N 0.110 120.306 120.570 -0.624 0.000 2.722 197 I HA 0.790 4.960 4.170 0.000 0.000 0.295 197 I C -0.160 175.696 176.117 -0.434 0.000 1.161 197 I CA -0.688 60.385 61.300 -0.379 0.000 1.032 197 I CB 2.196 40.011 38.000 -0.308 0.000 1.244 197 I HN 0.971 nan 8.210 nan 0.000 0.421 198 G N 5.982 114.688 108.800 -0.157 0.000 2.660 198 G HA2 0.666 4.626 3.960 0.000 0.000 0.294 198 G HA3 0.666 4.626 3.960 0.000 0.000 0.294 198 G C -2.421 172.447 174.900 -0.052 0.000 1.369 198 G CA -0.540 44.555 45.100 -0.009 0.000 0.912 198 G HN 0.477 nan 8.290 nan 0.000 0.479 199 L N 1.415 122.621 121.223 -0.029 0.000 2.441 199 L HA 0.687 5.027 4.340 0.000 0.000 0.270 199 L C 0.880 177.757 176.870 0.011 0.000 0.973 199 L CA 1.154 55.971 54.840 -0.038 0.000 0.842 199 L CB 0.973 42.980 42.059 -0.086 0.000 1.239 199 L HN 1.834 nan 8.230 nan 0.000 0.406 200 G N 4.160 112.983 108.800 0.039 0.000 2.591 200 G HA2 -0.320 3.640 3.960 0.000 0.000 0.298 200 G HA3 -0.320 3.640 3.960 0.000 0.000 0.298 200 G C 0.401 175.325 174.900 0.041 0.000 1.195 200 G CA 0.492 45.619 45.100 0.045 0.000 0.989 200 G HN 0.633 nan 8.290 nan 0.000 0.551 201 D N 2.423 122.842 120.400 0.031 0.000 2.325 201 D HA 0.188 4.828 4.640 0.000 0.000 0.225 201 D C 0.763 177.086 176.300 0.039 0.000 1.096 201 D CA 0.552 54.569 54.000 0.028 0.000 0.844 201 D CB 0.292 41.102 40.800 0.017 0.000 0.925 201 D HN 0.553 nan 8.370 nan 0.000 0.513 202 E N 0.230 120.457 120.200 0.044 0.000 2.204 202 E HA 0.437 4.787 4.350 0.000 0.000 0.276 202 E C -1.106 175.558 176.600 0.107 0.000 0.974 202 E CA -0.684 55.743 56.400 0.045 0.000 0.815 202 E CB 2.070 31.770 29.700 0.001 0.000 1.119 202 E HN -0.001 nan 8.360 nan 0.000 0.393 203 Y N 0.824 121.086 120.300 -0.062 0.000 2.521 203 Y HA 0.532 5.082 4.550 0.000 0.000 0.328 203 Y C -2.017 173.832 175.900 -0.085 0.000 1.151 203 Y CA -0.653 57.401 58.100 -0.077 0.000 1.054 203 Y CB 1.339 39.762 38.460 -0.063 0.000 1.338 203 Y HN 0.595 nan 8.280 nan 0.000 0.453 204 A N 4.102 126.441 122.820 -0.802 0.000 2.486 204 A HA 0.719 5.039 4.320 0.000 0.000 0.300 204 A C -1.435 175.727 177.584 -0.704 0.000 1.048 204 A CA -0.838 50.877 52.037 -0.537 0.000 0.696 204 A CB 1.528 20.331 19.000 -0.328 0.000 1.278 204 A HN 0.679 nan 8.150 nan 0.000 0.405 205 E N 0.386 120.364 120.200 -0.371 0.000 2.366 205 E HA 0.569 4.919 4.350 0.000 0.000 0.266 205 E C -0.738 175.658 176.600 -0.340 0.000 1.051 205 E CA 0.237 56.472 56.400 -0.275 0.000 0.884 205 E CB 0.738 30.380 29.700 -0.096 0.000 1.006 205 E HN 0.504 nan 8.360 nan 0.000 0.417 206 L N 2.036 123.030 121.223 -0.381 0.000 2.354 206 L HA 0.453 4.793 4.340 0.000 0.000 0.269 206 L C -0.149 176.525 176.870 -0.327 0.000 1.005 206 L CA -1.004 53.512 54.840 -0.539 0.000 0.819 206 L CB 1.575 43.058 42.059 -0.961 0.000 1.311 206 L HN 0.291 nan 8.230 nan 0.000 0.423 207 E N 0.993 121.040 120.200 -0.255 0.000 2.166 207 E HA 0.166 4.516 4.350 0.000 0.000 0.275 207 E C 0.174 176.850 176.600 0.126 0.000 0.941 207 E CA -0.366 56.008 56.400 -0.044 0.000 0.784 207 E CB 1.795 31.483 29.700 -0.021 0.000 1.115 207 E HN 0.617 nan 8.360 nan 0.000 0.399 208 S N 2.101 117.872 115.700 0.119 0.000 3.581 208 S HA -0.217 4.253 4.470 0.000 0.000 0.354 208 S C -0.272 174.468 174.600 0.233 0.000 1.059 208 S CA 0.767 59.056 58.200 0.147 0.000 1.060 208 S CB -1.304 61.957 63.200 0.100 0.000 0.908 208 S HN 0.465 nan 8.310 nan 0.000 0.475 209 H N -0.012 119.083 119.070 0.042 0.000 2.467 209 H HA 0.688 5.244 4.556 0.000 0.000 0.331 209 H C 0.818 176.256 175.328 0.183 0.000 1.120 209 H CA 0.619 56.724 56.048 0.096 0.000 1.270 209 H CB 1.419 31.193 29.762 0.019 0.000 1.466 209 H HN 0.396 nan 8.280 nan 0.000 0.504 213 A N 3.366 125.939 122.820 -0.411 0.000 2.354 213 A HA 0.615 4.935 4.320 0.000 0.000 0.281 213 A C 0.079 177.488 177.584 -0.291 0.000 1.174 213 A CA -0.254 51.569 52.037 -0.356 0.000 0.828 213 A CB -0.144 18.407 19.000 -0.749 0.000 1.099 213 A HN 0.795 nan 8.150 nan 0.000 0.516 214 I N 3.281 123.752 120.570 -0.164 0.000 2.308 214 I HA 0.198 4.368 4.170 0.000 0.000 0.293 214 I C -0.273 175.835 176.117 -0.016 0.000 1.078 214 I CA 0.003 61.203 61.300 -0.167 0.000 1.292 214 I CB 0.514 38.422 38.000 -0.153 0.000 1.423 214 I HN 0.539 nan 8.210 nan 0.000 0.493 215 D N 4.572 124.916 120.400 -0.093 0.000 2.462 215 D HA 0.199 4.839 4.640 0.000 0.000 0.245 215 D C 1.179 177.385 176.300 -0.156 0.000 1.122 215 D CA -0.309 53.642 54.000 -0.083 0.000 0.864 215 D CB 1.456 42.231 40.800 -0.041 0.000 1.098 215 D HN 0.597 nan 8.370 nan 0.000 0.541 216 T N -0.079 114.290 114.554 -0.307 0.000 2.995 216 T HA 0.023 4.373 4.350 0.000 0.000 0.269 216 T C 1.823 176.395 174.700 -0.213 0.000 1.091 216 T CA 0.648 62.494 62.100 -0.424 0.000 1.128 216 T CB -0.043 68.246 68.868 -0.966 0.000 0.891 216 T HN 0.328 nan 8.240 nan 0.000 0.492 217 G N 0.421 109.142 108.800 -0.132 0.000 2.776 217 G HA2 0.236 4.196 3.960 0.000 0.000 0.209 217 G HA3 0.236 4.196 3.960 0.000 0.000 0.209 217 G C 0.456 175.364 174.900 0.014 0.000 1.145 217 G CA 0.662 45.733 45.100 -0.047 0.000 0.791 217 G HN 0.671 nan 8.290 nan 0.000 0.530 218 T N -2.285 112.289 114.554 0.033 0.000 2.900 218 T HA 0.445 4.795 4.350 0.000 0.000 0.303 218 T C 0.673 175.431 174.700 0.096 0.000 1.142 218 T CA 0.162 62.309 62.100 0.078 0.000 1.007 218 T CB 1.685 70.602 68.868 0.081 0.000 1.156 218 T HN -0.138 nan 8.240 nan 0.000 0.490 219 S N 2.319 118.098 115.700 0.131 0.000 2.548 219 S HA 0.369 4.839 4.470 0.000 0.000 0.215 219 S C 0.700 175.374 174.600 0.125 0.000 0.976 219 S CA -0.290 57.998 58.200 0.146 0.000 0.908 219 S CB -0.539 62.762 63.200 0.168 0.000 0.781 219 S HN 0.548 nan 8.310 nan 0.000 0.519 220 L N 1.339 122.628 121.223 0.110 0.000 2.475 220 L HA 0.474 4.814 4.340 0.000 0.000 0.253 220 L C -0.301 176.625 176.870 0.093 0.000 1.198 220 L CA -0.353 54.553 54.840 0.109 0.000 0.814 220 L CB 0.684 42.807 42.059 0.108 0.000 1.134 220 L HN 0.142 nan 8.230 nan 0.000 0.478 221 I N 0.638 121.271 120.570 0.104 0.000 2.448 221 I HA 0.170 4.340 4.170 0.000 0.000 0.281 221 I C -0.001 176.177 176.117 0.101 0.000 1.027 221 I CA -0.282 61.073 61.300 0.092 0.000 1.111 221 I CB 1.754 39.849 38.000 0.159 0.000 1.236 221 I HN 0.605 nan 8.210 nan 0.000 0.452 222 T N 5.277 119.887 114.554 0.093 0.000 2.909 222 T HA 0.815 5.165 4.350 0.000 0.000 0.286 222 T C -0.483 174.300 174.700 0.138 0.000 1.002 222 T CA -0.499 61.665 62.100 0.106 0.000 1.074 222 T CB 1.411 70.357 68.868 0.131 0.000 0.984 222 T HN 0.358 nan 8.240 nan 0.000 0.495 223 L N 2.236 123.532 121.223 0.120 0.000 2.393 223 L HA 0.532 4.872 4.340 0.000 0.000 0.260 223 L C -2.608 174.317 176.870 0.092 0.000 1.002 223 L CA -3.013 51.928 54.840 0.170 0.000 0.818 223 L CB 2.585 44.746 42.059 0.169 0.000 1.369 223 L HN 0.413 nan 8.230 nan 0.000 0.412 224 P HA -0.052 nan 4.420 nan 0.000 0.264 224 P C 0.485 177.792 177.300 0.011 0.000 1.179 224 P CA 0.233 63.353 63.100 0.033 0.000 0.763 224 P CB 0.644 32.383 31.700 0.065 0.000 0.806 225 S N 2.095 117.783 115.700 -0.019 0.000 2.374 225 S HA -0.205 4.265 4.470 0.000 0.000 0.227 225 S C 2.187 176.782 174.600 -0.009 0.000 1.037 225 S CA 1.525 59.717 58.200 -0.014 0.000 1.024 225 S CB -1.784 61.407 63.200 -0.015 0.000 0.861 225 S HN 0.581 nan 8.310 nan 0.000 0.456 226 G N 2.378 111.175 108.800 -0.005 0.000 2.514 226 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 226 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 226 G C 1.341 176.227 174.900 -0.023 0.000 1.198 226 G CA 1.302 46.396 45.100 -0.010 0.000 0.780 226 G HN 0.451 nan 8.290 nan 0.000 0.565 227 L N 1.465 122.677 121.223 -0.019 0.000 2.012 227 L HA 0.014 4.354 4.340 0.000 0.000 0.210 227 L C 3.350 180.186 176.870 -0.056 0.000 1.073 227 L CA 1.943 56.760 54.840 -0.039 0.000 0.748 227 L CB -0.949 41.101 42.059 -0.016 0.000 0.891 227 L HN 0.302 nan 8.230 nan 0.000 0.431 228 A N -0.819 121.974 122.820 -0.045 0.000 1.902 228 A HA -0.226 4.094 4.320 0.000 0.000 0.217 228 A C 2.250 179.746 177.584 -0.147 0.000 1.181 228 A CA 1.780 53.759 52.037 -0.097 0.000 0.623 228 A CB -0.520 18.428 19.000 -0.086 0.000 0.818 228 A HN 0.523 nan 8.150 nan 0.000 0.443 229 E N -0.775 119.373 120.200 -0.086 0.000 2.072 229 E HA -0.167 4.183 4.350 0.000 0.000 0.191 229 E C 2.122 178.691 176.600 -0.051 0.000 0.985 229 E CA 1.308 57.676 56.400 -0.052 0.000 0.801 229 E CB -0.275 29.432 29.700 0.012 0.000 0.750 229 E HN 0.646 nan 8.360 nan 0.000 0.452 230 M N 0.420 119.988 119.600 -0.053 0.000 2.086 230 M HA -0.185 4.295 4.480 0.000 0.000 0.261 230 M C 2.358 178.614 176.300 -0.075 0.000 1.067 230 M CA 1.458 56.727 55.300 -0.053 0.000 1.116 230 M CB -0.260 32.305 32.600 -0.058 0.000 1.348 230 M HN 0.119 nan 8.290 nan 0.000 0.407 231 I N 0.154 120.659 120.570 -0.108 0.000 2.179 231 I HA -0.333 3.837 4.170 0.000 0.000 0.242 231 I C 1.794 177.824 176.117 -0.144 0.000 1.088 231 I CA 1.643 62.858 61.300 -0.142 0.000 1.357 231 I CB -0.540 37.351 38.000 -0.182 0.000 1.051 231 I HN 0.391 nan 8.210 nan 0.000 0.409 232 N N 0.445 119.045 118.700 -0.168 0.000 2.188 232 N HA -0.136 4.604 4.740 0.000 0.000 0.184 232 N C 1.938 177.430 175.510 -0.029 0.000 1.018 232 N CA 1.087 54.051 53.050 -0.143 0.000 0.858 232 N CB -0.142 38.148 38.487 -0.329 0.000 0.989 232 N HN 0.339 nan 8.380 nan 0.000 0.426 233 A N 1.228 124.037 122.820 -0.017 0.000 1.865 233 A HA -0.237 4.083 4.320 0.000 0.000 0.217 233 A C 2.046 179.633 177.584 0.005 0.000 1.191 233 A CA 1.602 53.649 52.037 0.017 0.000 0.623 233 A CB -0.685 18.323 19.000 0.013 0.000 0.826 233 A HN 0.389 nan 8.150 nan 0.000 0.444 234 E N 0.131 120.319 120.200 -0.019 0.000 2.153 234 E HA -0.160 4.190 4.350 0.000 0.000 0.194 234 E C 1.698 178.298 176.600 -0.001 0.000 0.988 234 E CA 1.401 57.792 56.400 -0.014 0.000 0.811 234 E CB -0.300 29.382 29.700 -0.031 0.000 0.746 234 E HN 0.802 nan 8.360 nan 0.000 0.466 235 I N -3.715 116.853 120.570 -0.005 0.000 3.684 235 I HA 0.345 4.515 4.170 0.000 0.000 0.304 235 I C 1.128 177.275 176.117 0.050 0.000 1.278 235 I CA 0.521 61.840 61.300 0.033 0.000 1.272 235 I CB 0.104 38.133 38.000 0.048 0.000 1.029 235 I HN 0.157 nan 8.210 nan 0.000 0.458 236 G N 1.796 110.621 108.800 0.042 0.000 2.182 236 G HA2 -0.162 3.798 3.960 0.000 0.000 0.248 236 G HA3 -0.162 3.798 3.960 0.000 0.000 0.248 236 G C 0.176 175.119 174.900 0.073 0.000 1.042 236 G CA 0.007 45.137 45.100 0.051 0.000 0.775 236 G HN 0.941 nan 8.290 nan 0.000 0.501 237 A N 0.244 123.121 122.820 0.094 0.000 2.249 237 A HA 0.740 5.060 4.320 0.000 0.000 0.314 237 A C 0.225 177.957 177.584 0.247 0.000 1.290 237 A CA -0.400 51.729 52.037 0.154 0.000 0.893 237 A CB 0.844 19.931 19.000 0.145 0.000 1.165 237 A HN 0.178 nan 8.150 nan 0.000 0.530 238 K N 2.062 122.574 120.400 0.187 0.000 2.270 238 K HA 0.282 4.602 4.320 0.000 0.000 0.255 238 K C -0.648 175.928 176.600 -0.041 0.000 0.936 238 K CA -0.677 55.683 56.287 0.121 0.000 0.809 238 K CB 2.274 34.803 32.500 0.049 0.000 1.131 238 K HN 0.715 nan 8.250 nan 0.000 0.427 239 K N 1.864 122.061 120.400 -0.339 0.000 2.237 239 K HA 0.139 4.459 4.320 0.000 0.000 0.283 239 K C 0.244 176.707 176.600 -0.228 0.000 1.080 239 K CA -0.079 55.891 56.287 -0.529 0.000 0.965 239 K CB 0.051 32.029 32.500 -0.871 0.000 1.098 239 K HN 0.776 nan 8.250 nan 0.000 0.434 240 G N 1.814 110.534 108.800 -0.133 0.000 2.736 240 G HA2 0.146 4.106 3.960 0.000 0.000 0.229 240 G HA3 0.146 4.106 3.960 0.000 0.000 0.229 240 G C 0.691 175.553 174.900 -0.064 0.000 1.380 240 G CA -0.077 44.978 45.100 -0.076 0.000 1.040 240 G HN 0.835 nan 8.290 nan 0.000 0.568 241 W N -0.343 120.933 121.300 -0.040 0.000 2.436 241 W HA 0.031 4.691 4.660 0.000 0.000 0.261 241 W C 2.462 178.963 176.519 -0.029 0.000 1.222 241 W CA 1.943 59.270 57.345 -0.031 0.000 1.191 241 W CB -1.200 28.248 29.460 -0.021 0.000 1.132 241 W HN 0.786 nan 8.180 nan 0.000 0.596 242 T N -3.984 110.552 114.554 -0.030 0.000 3.069 242 T HA 0.364 4.714 4.350 0.000 0.000 0.252 242 T C 1.796 176.481 174.700 -0.026 0.000 1.053 242 T CA 0.879 62.966 62.100 -0.022 0.000 0.964 242 T CB -0.135 68.727 68.868 -0.009 0.000 1.005 242 T HN 1.927 nan 8.240 nan 0.000 0.532 243 G N 0.902 109.672 108.800 -0.050 0.000 2.184 243 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 243 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 243 G C -0.091 174.773 174.900 -0.060 0.000 0.975 243 G CA 0.208 45.274 45.100 -0.057 0.000 0.642 243 G HN 0.666 nan 8.290 nan 0.000 0.536 244 Q N -0.937 118.836 119.800 -0.045 0.000 2.351 244 Q HA 0.605 4.945 4.340 0.000 0.000 0.273 244 Q C -0.728 175.261 176.000 -0.018 0.000 1.077 244 Q CA -0.910 54.900 55.803 0.011 0.000 0.843 244 Q CB 1.091 29.866 28.738 0.062 0.000 1.367 244 Q HN 0.294 nan 8.270 nan 0.000 0.449 245 Y N 0.846 121.166 120.300 0.033 0.000 2.393 245 Y HA 0.271 4.821 4.550 0.000 0.000 0.338 245 Y C 0.941 176.863 175.900 0.036 0.000 1.029 245 Y CA 0.132 58.251 58.100 0.032 0.000 1.239 245 Y CB 0.879 39.360 38.460 0.036 0.000 1.170 245 Y HN 0.459 nan 8.280 nan 0.000 0.515 246 T N 2.125 116.773 114.554 0.156 0.000 2.907 246 T HA 0.871 5.221 4.350 0.000 0.000 0.290 246 T C -1.067 173.690 174.700 0.095 0.000 1.066 246 T CA -0.945 61.220 62.100 0.108 0.000 1.012 246 T CB 1.722 70.627 68.868 0.061 0.000 1.184 246 T HN 0.475 nan 8.240 nan 0.000 0.522 247 L N -1.976 119.290 121.223 0.070 0.000 2.469 247 L HA 0.768 5.108 4.340 0.000 0.000 0.256 247 L C -1.496 175.392 176.870 0.031 0.000 1.006 247 L CA -1.073 53.800 54.840 0.055 0.000 0.832 247 L CB 0.777 42.874 42.059 0.065 0.000 1.421 247 L HN 0.430 nan 8.230 nan 0.000 0.410 248 D N 0.626 121.040 120.400 0.023 0.000 2.412 248 D HA 0.112 4.752 4.640 0.000 0.000 0.257 248 D C 0.974 177.274 176.300 -0.001 0.000 1.217 248 D CA -0.007 54.001 54.000 0.013 0.000 0.897 248 D CB 1.175 41.983 40.800 0.014 0.000 1.132 248 D HN 0.735 nan 8.370 nan 0.000 0.493 249 c N 2.520 121.119 118.600 -0.002 0.000 2.401 249 c HA -0.224 4.346 4.570 0.000 0.000 0.276 249 c C 1.998 176.075 174.090 -0.021 0.000 1.233 249 c CA 1.006 57.324 56.329 -0.019 0.000 1.753 249 c CB -1.079 41.434 42.510 0.006 0.000 2.029 249 c HN 0.751 nan 8.230 nan 0.000 0.478 250 N N 1.032 119.735 118.700 0.004 0.000 2.635 250 N HA -0.097 4.643 4.740 0.000 0.000 0.191 250 N C 0.878 176.392 175.510 0.007 0.000 1.155 250 N CA 1.465 54.524 53.050 0.015 0.000 0.927 250 N CB -0.746 37.753 38.487 0.021 0.000 0.976 250 N HN 0.706 nan 8.380 nan 0.000 0.448 251 T N -4.092 110.454 114.554 -0.013 0.000 3.054 251 T HA 0.265 4.615 4.350 0.000 0.000 0.255 251 T C 1.487 176.162 174.700 -0.042 0.000 1.035 251 T CA -0.459 61.634 62.100 -0.010 0.000 0.941 251 T CB 0.053 68.922 68.868 0.001 0.000 1.026 251 T HN 0.007 nan 8.240 nan 0.000 0.533 252 R N 1.289 121.720 120.500 -0.115 0.000 2.096 252 R HA -0.036 4.304 4.340 0.000 0.000 0.235 252 R C 1.566 177.772 176.300 -0.157 0.000 1.127 252 R CA 1.601 57.538 56.100 -0.271 0.000 0.968 252 R CB -0.279 29.616 30.300 -0.675 0.000 0.861 252 R HN 0.323 nan 8.270 nan 0.000 0.440 253 D N 0.137 120.533 120.400 -0.007 0.000 2.309 253 D HA -0.087 4.553 4.640 0.000 0.000 0.212 253 D C 0.318 176.651 176.300 0.055 0.000 0.968 253 D CA 1.053 55.108 54.000 0.092 0.000 0.882 253 D CB -0.062 40.803 40.800 0.108 0.000 0.918 253 D HN 0.217 nan 8.370 nan 0.000 0.503 254 N N -0.870 117.847 118.700 0.028 0.000 2.200 254 N HA 0.196 4.936 4.740 0.000 0.000 0.224 254 N C -0.312 175.220 175.510 0.038 0.000 1.179 254 N CA -0.119 52.951 53.050 0.034 0.000 0.877 254 N CB 0.996 39.500 38.487 0.028 0.000 1.072 254 N HN 0.063 nan 8.380 nan 0.000 0.519 255 L N 1.526 122.771 121.223 0.036 0.000 2.343 255 L HA 0.547 4.887 4.340 0.000 0.000 0.275 255 L C -1.802 175.133 176.870 0.108 0.000 1.056 255 L CA -1.806 53.079 54.840 0.076 0.000 0.804 255 L CB 1.201 43.319 42.059 0.098 0.000 1.203 255 L HN -0.010 nan 8.230 nan 0.000 0.440 256 P HA 0.166 nan 4.420 nan 0.000 0.276 256 P C -1.365 176.070 177.300 0.226 0.000 1.261 256 P CA -0.571 62.610 63.100 0.135 0.000 0.800 256 P CB 0.883 32.637 31.700 0.089 0.000 1.066 257 D N 0.079 120.592 120.400 0.189 0.000 2.283 257 D HA 0.327 4.967 4.640 0.000 0.000 0.248 257 D C -0.242 176.183 176.300 0.209 0.000 1.072 257 D CA -0.036 54.114 54.000 0.250 0.000 0.929 257 D CB 0.533 41.441 40.800 0.180 0.000 1.182 257 D HN 0.128 nan 8.370 nan 0.000 0.433 258 L N 1.827 123.205 121.223 0.258 0.000 2.309 258 L HA 0.434 4.774 4.340 0.000 0.000 0.282 258 L C -1.167 175.760 176.870 0.096 0.000 1.036 258 L CA -0.452 54.423 54.840 0.057 0.000 0.806 258 L CB 1.124 43.175 42.059 -0.012 0.000 1.220 258 L HN 0.199 nan 8.230 nan 0.000 0.429 259 I N 5.453 125.996 120.570 -0.045 0.000 2.389 259 I HA 0.395 4.565 4.170 0.000 0.000 0.288 259 I C -0.940 175.126 176.117 -0.085 0.000 0.999 259 I CA 0.019 61.355 61.300 0.060 0.000 1.129 259 I CB 1.229 39.307 38.000 0.130 0.000 1.288 259 I HN 0.283 nan 8.210 nan 0.000 0.444 260 F N 4.757 124.758 119.950 0.085 0.000 2.436 260 F HA 0.435 4.962 4.527 0.000 0.000 0.340 260 F C 0.616 176.317 175.800 -0.165 0.000 1.113 260 F CA -0.652 57.291 58.000 -0.095 0.000 1.022 260 F CB 1.148 39.753 39.000 -0.659 0.000 1.128 260 F HN 0.383 nan 8.300 nan 0.000 0.466 261 N N 3.957 122.786 118.700 0.214 0.000 2.501 261 N HA 0.272 5.012 4.740 0.000 0.000 0.245 261 N C -1.830 173.939 175.510 0.430 0.000 0.974 261 N CA -0.197 53.002 53.050 0.249 0.000 0.941 261 N CB 0.396 39.063 38.487 0.299 0.000 1.122 261 N HN 0.231 nan 8.380 nan 0.000 0.507 262 F N 2.232 122.484 119.950 0.504 0.000 2.444 262 F HA 0.430 4.957 4.527 -0.000 0.000 0.342 262 F C 1.411 177.455 175.800 0.407 0.000 1.121 262 F CA -1.205 57.040 58.000 0.408 0.000 0.997 262 F CB 0.625 39.809 39.000 0.306 0.000 1.130 262 F HN 0.467 nan 8.300 nan 0.000 0.454 263 N N 1.851 120.833 118.700 0.471 0.000 2.678 263 N HA -0.260 4.480 4.740 0.000 0.000 0.249 263 N C 1.095 176.696 175.510 0.150 0.000 1.119 263 N CA 0.870 54.115 53.050 0.326 0.000 0.718 263 N CB -0.804 37.923 38.487 0.402 0.000 1.060 263 N HN 1.145 nan 8.380 nan 0.000 0.552 264 G N -1.692 107.165 108.800 0.095 0.000 2.176 264 G HA2 -0.303 3.657 3.960 0.000 0.000 0.232 264 G HA3 -0.303 3.657 3.960 0.000 0.000 0.232 264 G C -0.276 174.434 174.900 -0.317 0.000 0.986 264 G CA 0.330 45.337 45.100 -0.156 0.000 0.643 264 G HN 0.443 nan 8.290 nan 0.000 0.522 265 Y N 0.476 120.820 120.300 0.074 0.000 2.446 265 Y HA 0.685 5.235 4.550 0.000 0.000 0.338 265 Y C 0.281 176.023 175.900 -0.263 0.000 1.055 265 Y CA -1.347 56.669 58.100 -0.140 0.000 1.101 265 Y CB 1.241 39.545 38.460 -0.259 0.000 1.221 265 Y HN -0.015 nan 8.280 nan 0.000 0.460 266 N N 1.911 120.471 118.700 -0.234 0.000 2.438 266 N HA 0.380 5.120 4.740 0.000 0.000 0.282 266 N C -1.623 173.621 175.510 -0.443 0.000 1.037 266 N CA -0.370 52.560 53.050 -0.200 0.000 0.942 266 N CB 0.619 39.050 38.487 -0.093 0.000 1.136 266 N HN 0.405 nan 8.380 nan 0.000 0.481 267 F N -0.223 119.749 119.950 0.037 0.000 2.507 267 F HA 0.369 4.896 4.527 -0.000 0.000 0.325 267 F C 0.883 176.843 175.800 0.266 0.000 1.116 267 F CA -0.705 57.310 58.000 0.024 0.000 0.930 267 F CB 2.133 41.010 39.000 -0.206 0.000 1.146 267 F HN 0.114 nan 8.300 nan 0.000 0.447 268 T N 4.974 119.831 114.554 0.505 0.000 2.885 268 T HA 0.849 5.199 4.350 0.000 0.000 0.285 268 T C -0.907 174.068 174.700 0.458 0.000 1.019 268 T CA -0.545 61.819 62.100 0.440 0.000 1.010 268 T CB 0.810 69.837 68.868 0.265 0.000 1.022 268 T HN 0.565 nan 8.240 nan 0.000 0.466 269 I N 0.971 121.810 120.570 0.449 0.000 2.686 269 I HA 0.861 5.031 4.170 0.000 0.000 0.295 269 I C 0.261 176.582 176.117 0.340 0.000 1.114 269 I CA -1.226 60.286 61.300 0.353 0.000 1.038 269 I CB 1.908 40.152 38.000 0.407 0.000 1.238 269 I HN 0.717 nan 8.210 nan 0.000 0.420 270 G N 3.403 112.305 108.800 0.170 0.000 2.535 270 G HA2 0.532 4.492 3.960 0.000 0.000 0.303 270 G HA3 0.532 4.492 3.960 0.000 0.000 0.303 270 G C -1.708 172.934 174.900 -0.430 0.000 1.237 270 G CA -1.448 43.683 45.100 0.051 0.000 0.986 270 G HN 0.578 nan 8.290 nan 0.000 0.494 271 P HA -0.125 nan 4.420 nan 0.000 0.225 271 P C 0.461 177.264 177.300 -0.829 0.000 1.148 271 P CA 1.139 63.433 63.100 -1.343 0.000 0.779 271 P CB 0.089 31.392 31.700 -0.663 0.000 0.780 272 Y N -0.132 119.968 120.300 -0.333 0.000 2.529 272 Y HA 0.035 4.585 4.550 0.000 0.000 0.290 272 Y C 2.034 177.855 175.900 -0.131 0.000 1.177 272 Y CA 0.758 58.753 58.100 -0.175 0.000 1.305 272 Y CB -0.167 38.230 38.460 -0.104 0.000 1.047 272 Y HN -0.020 nan 8.280 nan 0.000 0.522 273 D N -2.073 118.292 120.400 -0.058 0.000 2.482 273 D HA -0.044 4.596 4.640 0.000 0.000 0.251 273 D C 1.213 177.577 176.300 0.108 0.000 1.073 273 D CA 0.442 54.464 54.000 0.037 0.000 0.892 273 D CB -0.029 40.811 40.800 0.067 0.000 1.202 273 D HN 0.453 nan 8.370 nan 0.000 0.496 274 Y N 1.781 122.158 120.300 0.129 0.000 2.529 274 Y HA 0.239 4.789 4.550 0.000 0.000 0.290 274 Y C 0.743 176.696 175.900 0.087 0.000 1.177 274 Y CA -0.270 57.913 58.100 0.138 0.000 1.305 274 Y CB -0.730 37.828 38.460 0.163 0.000 1.047 274 Y HN -0.261 nan 8.280 nan 0.000 0.522 275 T N -1.191 113.423 114.554 0.100 0.000 2.916 275 T HA 0.622 4.972 4.350 0.000 0.000 0.292 275 T C -1.197 173.536 174.700 0.055 0.000 1.055 275 T CA -0.852 61.303 62.100 0.092 0.000 1.009 275 T CB 2.198 71.077 68.868 0.018 0.000 1.118 275 T HN 0.289 nan 8.240 nan 0.000 0.497 276 L N 1.300 122.562 121.223 0.064 0.000 2.356 276 L HA 0.567 4.907 4.340 0.000 0.000 0.277 276 L C -0.281 176.612 176.870 0.038 0.000 0.996 276 L CA -0.621 54.252 54.840 0.055 0.000 0.822 276 L CB 1.570 43.667 42.059 0.063 0.000 1.256 276 L HN 0.842 nan 8.230 nan 0.000 0.413 277 E N 4.934 125.154 120.200 0.034 0.000 2.174 277 E HA 0.509 4.859 4.350 0.000 0.000 0.282 277 E C -1.653 174.955 176.600 0.014 0.000 0.992 277 E CA -0.494 55.923 56.400 0.028 0.000 0.803 277 E CB 1.560 31.286 29.700 0.043 0.000 1.090 277 E HN 0.454 nan 8.360 nan 0.000 0.396 278 V N 0.291 120.210 119.914 0.008 0.000 2.817 278 V HA 0.325 4.445 4.120 0.000 0.000 0.303 278 V C -0.003 176.091 176.094 -0.000 0.000 1.151 278 V CA -0.879 61.417 62.300 -0.006 0.000 0.929 278 V CB 1.332 33.142 31.823 -0.021 0.000 1.030 278 V HN 0.693 nan 8.190 nan 0.000 0.427 279 S N 2.460 118.159 115.700 -0.002 0.000 3.698 279 S HA -0.112 4.358 4.470 0.000 0.000 0.338 279 S C 1.572 176.176 174.600 0.008 0.000 1.089 279 S CA 1.477 59.678 58.200 0.002 0.000 0.991 279 S CB -1.407 61.794 63.200 0.002 0.000 0.909 279 S HN 2.925 nan 8.310 nan 0.000 0.485 280 G N -0.420 108.386 108.800 0.011 0.000 2.166 280 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 280 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 280 G C 0.034 174.943 174.900 0.015 0.000 0.986 280 G CA 0.835 45.943 45.100 0.015 0.000 0.683 280 G HN 1.364 nan 8.290 nan 0.000 0.527 281 S N -1.694 114.015 115.700 0.015 0.000 2.607 281 S HA 0.686 5.156 4.470 0.000 0.000 0.303 281 S C -0.135 174.477 174.600 0.021 0.000 1.086 281 S CA -0.190 58.021 58.200 0.018 0.000 0.995 281 S CB 1.591 64.801 63.200 0.017 0.000 1.084 281 S HN 0.698 nan 8.310 nan 0.000 0.507 282 c N 4.160 122.774 118.600 0.024 0.000 2.316 282 c HA 0.565 5.135 4.570 0.000 0.000 0.324 282 c C -0.275 173.845 174.090 0.050 0.000 1.226 282 c CA -0.798 55.547 56.329 0.026 0.000 1.450 282 c CB -0.935 41.577 42.510 0.003 0.000 2.123 282 c HN 0.741 nan 8.230 nan 0.000 0.454 283 I N 2.917 123.524 120.570 0.062 0.000 2.359 283 I HA 0.272 4.442 4.170 0.000 0.000 0.294 283 I C 0.655 176.843 176.117 0.118 0.000 0.987 283 I CA 0.273 61.628 61.300 0.091 0.000 1.225 283 I CB 1.428 39.478 38.000 0.084 0.000 1.366 283 I HN 0.584 nan 8.210 nan 0.000 0.466 284 S N 4.362 120.151 115.700 0.150 0.000 2.548 284 S HA 0.341 4.811 4.470 0.000 0.000 0.277 284 S C 1.023 175.711 174.600 0.146 0.000 1.315 284 S CA -0.217 58.079 58.200 0.159 0.000 1.050 284 S CB 1.280 64.556 63.200 0.125 0.000 0.918 284 S HN 0.737 nan 8.310 nan 0.000 0.497 285 A N 5.564 128.482 122.820 0.163 0.000 2.169 285 A HA 0.248 4.568 4.320 0.000 0.000 0.212 285 A C 0.792 178.443 177.584 0.112 0.000 1.153 285 A CA 0.085 52.211 52.037 0.148 0.000 0.756 285 A CB -0.258 18.849 19.000 0.178 0.000 0.813 285 A HN 0.775 nan 8.150 nan 0.000 0.471 286 I N 1.989 122.596 120.570 0.062 0.000 2.587 286 I HA 0.145 4.315 4.170 0.000 0.000 0.284 286 I C -0.282 175.784 176.117 -0.085 0.000 1.134 286 I CA 0.911 62.202 61.300 -0.014 0.000 1.410 286 I CB -0.383 37.555 38.000 -0.104 0.000 1.392 286 I HN -0.038 nan 8.210 nan 0.000 0.545 287 T N 8.121 122.663 114.554 -0.019 0.000 2.879 287 T HA 0.387 4.737 4.350 0.000 0.000 0.290 287 T C -2.553 172.148 174.700 0.002 0.000 0.993 287 T CA -1.365 60.739 62.100 0.006 0.000 0.975 287 T CB 2.119 71.034 68.868 0.077 0.000 0.981 287 T HN 0.259 nan 8.240 nan 0.000 0.439 288 P HA 0.452 nan 4.420 nan 0.000 0.276 288 P C -0.822 176.456 177.300 -0.036 0.000 1.235 288 P CA -0.396 62.699 63.100 -0.008 0.000 0.772 288 P CB 0.424 32.139 31.700 0.025 0.000 0.871 289 M N 2.757 122.297 119.600 -0.099 0.000 2.274 289 M HA 0.263 4.743 4.480 0.000 0.000 0.272 289 M C -2.039 174.002 176.300 -0.431 0.000 1.053 289 M CA -0.388 54.750 55.300 -0.271 0.000 0.978 289 M CB 1.872 34.293 32.600 -0.298 0.000 1.836 289 M HN 0.153 nan 8.290 nan 0.000 0.484 290 D N 4.565 124.690 120.400 -0.459 0.000 2.308 290 D HA 0.476 5.116 4.640 0.000 0.000 0.242 290 D C -1.401 174.591 176.300 -0.514 0.000 1.059 290 D CA 0.111 53.888 54.000 -0.373 0.000 0.830 290 D CB 1.485 42.190 40.800 -0.159 0.000 1.161 290 D HN 0.326 nan 8.370 nan 0.000 0.494 291 F N 2.565 122.516 119.950 0.001 0.000 2.469 291 F HA 0.331 4.858 4.527 0.000 0.000 0.332 291 F C -1.622 174.179 175.800 0.002 0.000 1.103 291 F CA -2.005 56.002 58.000 0.012 0.000 0.979 291 F CB 1.375 40.388 39.000 0.022 0.000 1.137 291 F HN 0.024 nan 8.300 nan 0.000 0.463 292 P HA 0.135 nan 4.420 nan 0.000 0.274 292 P C -0.713 176.643 177.300 0.093 0.000 1.246 292 P CA -0.378 62.776 63.100 0.089 0.000 0.795 292 P CB 0.922 32.660 31.700 0.064 0.000 1.006 293 E N 1.698 121.931 120.200 0.056 0.000 2.422 293 E HA 0.051 4.401 4.350 0.000 0.000 0.260 293 E C -1.098 175.525 176.600 0.039 0.000 1.108 293 E CA -0.887 55.538 56.400 0.043 0.000 0.943 293 E CB -0.523 29.193 29.700 0.027 0.000 0.961 293 E HN 0.422 nan 8.360 nan 0.000 0.443 294 P HA -0.052 nan 4.420 nan 0.000 0.233 294 P C 0.829 178.145 177.300 0.028 0.000 1.167 294 P CA 0.491 63.603 63.100 0.021 0.000 0.770 294 P CB 0.351 32.056 31.700 0.008 0.000 0.837 295 V N 0.709 120.650 119.914 0.044 0.000 2.223 295 V HA -0.072 4.048 4.120 0.000 0.000 0.244 295 V C 1.867 177.991 176.094 0.051 0.000 1.045 295 V CA 2.057 64.384 62.300 0.045 0.000 1.000 295 V CB -1.553 30.302 31.823 0.052 0.000 0.635 295 V HN 0.210 nan 8.190 nan 0.000 0.445 296 G N 0.903 109.771 108.800 0.112 0.000 2.599 296 G HA2 0.377 4.337 3.960 0.000 0.000 0.264 296 G HA3 0.377 4.337 3.960 0.000 0.000 0.264 296 G C -2.486 172.420 174.900 0.009 0.000 1.200 296 G CA -0.697 44.468 45.100 0.108 0.000 0.896 296 G HN 0.345 nan 8.290 nan 0.000 0.536 297 P HA 0.316 nan 4.420 nan 0.000 0.276 297 P C -0.973 176.233 177.300 -0.157 0.000 1.230 297 P CA -0.138 62.833 63.100 -0.215 0.000 0.776 297 P CB 1.629 32.945 31.700 -0.639 0.000 0.888 298 L N 2.615 123.860 121.223 0.037 0.000 2.505 298 L HA 0.733 5.073 4.340 0.000 0.000 0.259 298 L C -1.453 175.531 176.870 0.190 0.000 0.952 298 L CA -0.745 54.141 54.840 0.076 0.000 0.840 298 L CB 2.069 44.091 42.059 -0.062 0.000 1.358 298 L HN 0.477 nan 8.230 nan 0.000 0.409 299 A N 4.711 127.616 122.820 0.142 0.000 2.320 299 A HA 0.846 5.166 4.320 0.000 0.000 0.334 299 A C -1.001 176.530 177.584 -0.088 0.000 1.147 299 A CA -0.560 51.547 52.037 0.117 0.000 0.820 299 A CB 0.874 19.940 19.000 0.110 0.000 1.218 299 A HN 0.539 nan 8.150 nan 0.000 0.482 300 I N 2.727 123.271 120.570 -0.044 0.000 2.354 300 I HA 0.260 4.430 4.170 0.000 0.000 0.286 300 I C -0.550 175.487 176.117 -0.135 0.000 1.007 300 I CA -0.418 60.797 61.300 -0.141 0.000 1.167 300 I CB 1.028 39.008 38.000 -0.033 0.000 1.320 300 I HN 0.247 nan 8.210 nan 0.000 0.458 301 V N 6.726 126.487 119.914 -0.255 0.000 2.318 301 V HA 0.582 4.702 4.120 0.000 0.000 0.271 301 V C 0.873 176.850 176.094 -0.194 0.000 1.030 301 V CA -0.333 61.778 62.300 -0.316 0.000 0.844 301 V CB 0.883 32.306 31.823 -0.665 0.000 1.015 301 V HN 0.906 nan 8.190 nan 0.000 0.460 302 G N 2.440 111.199 108.800 -0.068 0.000 2.782 302 G HA2 0.265 4.225 3.960 0.000 0.000 0.201 302 G HA3 0.265 4.225 3.960 0.000 0.000 0.201 302 G C 0.449 175.377 174.900 0.046 0.000 1.374 302 G CA -0.198 44.895 45.100 -0.012 0.000 1.039 302 G HN 0.533 nan 8.290 nan 0.000 0.576 303 D N 0.159 120.588 120.400 0.049 0.000 2.221 303 D HA -0.128 4.512 4.640 0.000 0.000 0.204 303 D C 2.547 178.910 176.300 0.105 0.000 0.982 303 D CA 1.296 55.326 54.000 0.051 0.000 0.857 303 D CB -0.410 40.467 40.800 0.129 0.000 0.934 303 D HN 0.321 nan 8.370 nan 0.000 0.475 304 A N 0.236 123.144 122.820 0.147 0.000 1.978 304 A HA -0.168 4.152 4.320 0.000 0.000 0.220 304 A C 2.001 179.700 177.584 0.192 0.000 1.170 304 A CA 1.003 53.141 52.037 0.168 0.000 0.636 304 A CB -0.747 18.371 19.000 0.197 0.000 0.810 304 A HN 0.293 nan 8.150 nan 0.000 0.448 305 F N -0.041 119.930 119.950 0.034 0.000 2.262 305 F HA 0.143 4.670 4.527 0.000 0.000 0.292 305 F C 1.692 177.526 175.800 0.056 0.000 1.081 305 F CA 0.932 58.954 58.000 0.036 0.000 1.355 305 F CB -0.096 38.831 39.000 -0.122 0.000 1.069 305 F HN 0.077 nan 8.300 nan 0.000 0.506 306 L N 0.241 121.575 121.223 0.185 0.000 2.362 306 L HA -0.108 4.232 4.340 0.000 0.000 0.219 306 L C 2.412 179.233 176.870 -0.081 0.000 1.134 306 L CA 0.785 55.647 54.840 0.038 0.000 0.807 306 L CB -0.645 41.412 42.059 -0.003 0.000 0.927 306 L HN 0.088 nan 8.230 nan 0.000 0.447 307 R N 0.252 120.703 120.500 -0.081 0.000 2.115 307 R HA -0.169 4.171 4.340 0.000 0.000 0.230 307 R C 2.294 178.518 176.300 -0.127 0.000 1.111 307 R CA 1.185 57.222 56.100 -0.106 0.000 0.976 307 R CB -0.058 30.221 30.300 -0.034 0.000 0.870 307 R HN 0.288 nan 8.270 nan 0.000 0.445 308 K N -0.548 119.719 120.400 -0.221 0.000 2.186 308 K HA -0.038 4.282 4.320 0.000 0.000 0.202 308 K C -0.412 175.840 176.600 -0.579 0.000 1.052 308 K CA 0.767 56.808 56.287 -0.411 0.000 0.965 308 K CB 0.363 32.531 32.500 -0.555 0.000 0.746 308 K HN -0.012 nan 8.250 nan 0.000 0.457 309 Y N 0.202 120.346 120.300 -0.260 0.000 2.328 309 Y HA 0.167 4.718 4.550 -0.000 0.000 0.333 309 Y C -0.656 175.196 175.900 -0.081 0.000 0.958 309 Y CA -1.348 56.635 58.100 -0.195 0.000 1.167 309 Y CB 0.709 38.938 38.460 -0.384 0.000 1.151 309 Y HN -0.033 nan 8.280 nan 0.000 0.470 310 Y N 3.482 123.785 120.300 0.007 0.000 2.712 310 Y HA 0.248 4.798 4.550 0.000 0.000 0.333 310 Y C 0.283 176.096 175.900 -0.145 0.000 1.225 310 Y CA -0.055 58.039 58.100 -0.010 0.000 1.499 310 Y CB 0.542 38.996 38.460 -0.009 0.000 1.288 310 Y HN 0.589 nan 8.280 nan 0.000 0.575 311 S N 5.844 121.209 115.700 -0.557 0.000 2.500 311 S HA 0.767 5.237 4.470 0.000 0.000 0.301 311 S C -1.158 172.976 174.600 -0.778 0.000 1.092 311 S CA -0.868 56.978 58.200 -0.589 0.000 1.030 311 S CB 1.720 64.671 63.200 -0.415 0.000 1.031 311 S HN 0.531 nan 8.310 nan 0.000 0.483 312 I N 2.362 122.402 120.570 -0.883 0.000 2.465 312 I HA 0.396 4.566 4.170 0.000 0.000 0.291 312 I C -1.473 173.996 176.117 -1.080 0.000 1.014 312 I CA -0.615 60.239 61.300 -0.743 0.000 1.093 312 I CB 1.558 39.330 38.000 -0.380 0.000 1.267 312 I HN 0.661 nan 8.210 nan 0.000 0.431 313 Y N 3.680 123.411 120.300 -0.947 0.000 2.478 313 Y HA 0.361 4.911 4.550 0.000 0.000 0.329 313 Y C -0.173 175.165 175.900 -0.937 0.000 0.967 313 Y CA -1.056 56.142 58.100 -1.503 0.000 1.255 313 Y CB 0.722 37.434 38.460 -2.914 0.000 1.103 313 Y HN 0.396 nan 8.280 nan 0.000 0.497 314 D N 3.742 124.022 120.400 -0.199 0.000 2.456 314 D HA 0.065 4.705 4.640 0.000 0.000 0.219 314 D C 0.558 177.041 176.300 0.305 0.000 1.126 314 D CA -0.175 53.860 54.000 0.059 0.000 0.890 314 D CB 1.191 41.982 40.800 -0.014 0.000 1.025 314 D HN 0.539 nan 8.370 nan 0.000 0.511 315 L N 4.347 125.799 121.223 0.382 0.000 2.109 315 L HA 0.195 4.535 4.340 0.000 0.000 0.207 315 L C 2.045 179.026 176.870 0.184 0.000 1.086 315 L CA 1.932 56.986 54.840 0.357 0.000 0.760 315 L CB -0.668 41.591 42.059 0.334 0.000 0.910 315 L HN 0.466 nan 8.230 nan 0.000 0.437 316 G N -0.267 108.614 108.800 0.134 0.000 2.469 316 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 316 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 316 G C 1.285 176.209 174.900 0.041 0.000 1.150 316 G CA 0.987 46.126 45.100 0.065 0.000 0.763 316 G HN 0.513 nan 8.290 nan 0.000 0.561 317 N N 0.712 119.423 118.700 0.018 0.000 2.187 317 N HA 0.033 4.773 4.740 0.000 0.000 0.212 317 N C -0.064 175.477 175.510 0.052 0.000 1.152 317 N CA -0.175 52.862 53.050 -0.021 0.000 0.872 317 N CB 0.174 38.561 38.487 -0.167 0.000 1.025 317 N HN 0.160 nan 8.380 nan 0.000 0.514 318 N N 1.073 119.869 118.700 0.161 0.000 2.688 318 N HA -0.192 4.548 4.740 0.000 0.000 0.258 318 N C -0.706 174.954 175.510 0.250 0.000 1.016 318 N CA 0.838 54.042 53.050 0.256 0.000 0.747 318 N CB -0.859 37.734 38.487 0.178 0.000 0.895 318 N HN 0.349 nan 8.380 nan 0.000 0.543 319 A N -0.832 122.178 122.820 0.316 0.000 2.572 319 A HA 0.716 5.036 4.320 0.000 0.000 0.295 319 A C -0.383 177.413 177.584 0.353 0.000 1.072 319 A CA -0.573 51.643 52.037 0.299 0.000 0.691 319 A CB 1.929 21.048 19.000 0.198 0.000 1.291 319 A HN 0.018 nan 8.150 nan 0.000 0.404 320 V N 0.848 120.908 119.914 0.243 0.000 2.472 320 V HA 0.701 4.821 4.120 0.000 0.000 0.290 320 V C 0.809 176.868 176.094 -0.058 0.000 1.037 320 V CA 0.159 62.424 62.300 -0.059 0.000 0.908 320 V CB 1.707 33.416 31.823 -0.190 0.000 0.985 320 V HN 1.258 nan 8.190 nan 0.000 0.454 321 G N 4.400 112.976 108.800 -0.373 0.000 2.415 321 G HA2 0.726 4.686 3.960 0.000 0.000 0.327 321 G HA3 0.726 4.686 3.960 0.000 0.000 0.327 321 G C -1.231 173.248 174.900 -0.702 0.000 1.182 321 G CA -0.553 44.047 45.100 -0.834 0.000 0.924 321 G HN 0.572 nan 8.290 nan 0.000 0.470 322 L N 1.157 122.039 121.223 -0.568 0.000 2.365 322 L HA 0.816 5.156 4.340 0.000 0.000 0.273 322 L C 0.177 176.908 176.870 -0.231 0.000 1.000 322 L CA -0.884 53.727 54.840 -0.383 0.000 0.819 322 L CB 2.189 43.956 42.059 -0.487 0.000 1.284 322 L HN 0.686 nan 8.230 nan 0.000 0.418 323 A N 2.079 124.838 122.820 -0.102 0.000 2.556 323 A HA 0.683 5.003 4.320 0.000 0.000 0.294 323 A C -1.214 176.481 177.584 0.185 0.000 1.091 323 A CA -0.744 51.279 52.037 -0.024 0.000 0.704 323 A CB 1.856 20.623 19.000 -0.389 0.000 1.300 323 A HN 0.552 nan 8.150 nan 0.000 0.406 324 K N 1.278 121.780 120.400 0.171 0.000 2.378 324 K HA 0.537 4.857 4.320 0.000 0.000 0.288 324 K C 0.293 176.937 176.600 0.073 0.000 1.057 324 K CA 0.614 56.926 56.287 0.043 0.000 0.971 324 K CB 0.218 32.728 32.500 0.016 0.000 0.975 324 K HN 0.974 nan 8.250 nan 0.000 0.475 325 A N 5.206 128.051 122.820 0.041 0.000 2.366 325 A HA 0.354 4.674 4.320 0.000 0.000 0.249 325 A C 0.516 178.141 177.584 0.068 0.000 1.084 325 A CA -0.513 51.614 52.037 0.149 0.000 0.794 325 A CB -0.241 18.925 19.000 0.277 0.000 1.034 325 A HN 0.904 nan 8.150 nan 0.000 0.491 326 I N 0.000 120.590 120.570 0.033 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 326 I CB 0.000 37.914 38.000 -0.144 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494