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 3e1h_1_A DATA FIRST_RESID 8 DATA SEQUENCE GELGLSITGL GVQYPPYSLG PDAIDILSKR YHPESPAMKK VLAINRYTGI DATA SEQUENCE DQRSSIGNPD HPLVNKPNPP TVKELHEVFM SDGVPLAVEA SRKAMAEARL DATA SEQUENCE VPAQITHMVS TTCTDSANPG YDHYVAKELG LSDRLEKVLL HGIGCSGGLA DATA SEQUENCE ALRTAANLCL GHTARGKPAR ILVLALEVST TMVRSELESI DALQETRIGI DATA SEQUENCE ALFSDCASAV ILSNGIGEAP GKPAIYDLLG WENRVIPDSE HDLGFDVDPM DATA SEQUENCE GWKVVLSPRV PVLAKASLQP TYADLLSSLQ DQLPSSYQKP ADFDWAMHPG DATA SEQUENCE GATILSGAES AMGLTPEHMR ASYDRYINHG NSSSATIFSV LNRLREKDMD DATA SEQUENCE ALAPGGKVKE YVVGCAFGPG INVEMCMLKR RMN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.889 174.900 -0.018 0.000 0.946 8 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 9 E N 1.979 122.176 120.200 -0.005 0.000 2.102 9 E HA 0.427 4.777 4.350 0.000 0.000 0.263 9 E C 0.513 177.122 176.600 0.015 0.000 0.894 9 E CA -0.623 55.781 56.400 0.006 0.000 0.746 9 E CB 1.927 31.633 29.700 0.009 0.000 1.129 9 E HN 0.080 nan 8.360 nan 0.000 0.416 10 L N 1.171 122.408 121.223 0.023 0.000 2.240 10 L HA 0.042 4.382 4.340 0.000 0.000 0.211 10 L C 1.483 178.385 176.870 0.054 0.000 1.106 10 L CA 1.382 56.252 54.840 0.050 0.000 0.793 10 L CB -1.225 40.886 42.059 0.087 0.000 0.927 10 L HN 0.880 nan 8.230 nan 0.000 0.446 11 G N 0.408 109.233 108.800 0.043 0.000 2.249 11 G HA2 -0.286 3.675 3.960 0.000 0.000 0.273 11 G HA3 -0.286 3.675 3.960 0.000 0.000 0.273 11 G C 0.228 175.150 174.900 0.036 0.000 1.036 11 G CA 0.240 45.360 45.100 0.034 0.000 0.824 11 G HN 0.307 nan 8.290 nan 0.000 0.504 12 L N 0.818 122.073 121.223 0.054 0.000 2.295 12 L HA 0.709 5.049 4.340 0.000 0.000 0.285 12 L C 0.451 177.342 176.870 0.035 0.000 1.035 12 L CA -0.268 54.599 54.840 0.045 0.000 0.806 12 L CB 1.906 44.016 42.059 0.085 0.000 1.214 12 L HN 0.421 nan 8.230 nan 0.000 0.426 13 S N 2.497 118.202 115.700 0.008 0.000 2.543 13 S HA 0.558 5.028 4.470 0.000 0.000 0.271 13 S C -0.781 173.810 174.600 -0.014 0.000 1.148 13 S CA -0.795 57.410 58.200 0.007 0.000 0.914 13 S CB 1.431 64.631 63.200 -0.001 0.000 1.096 13 S HN 0.439 nan 8.310 nan 0.000 0.471 14 I N 3.358 123.931 120.570 0.004 0.000 2.347 14 I HA 0.165 4.335 4.170 0.000 0.000 0.294 14 I C 1.500 177.594 176.117 -0.039 0.000 1.090 14 I CA -0.245 61.044 61.300 -0.019 0.000 1.314 14 I CB 0.903 38.929 38.000 0.043 0.000 1.423 14 I HN 1.013 nan 8.210 nan 0.000 0.503 15 T N 1.046 115.566 114.554 -0.056 0.000 3.044 15 T HA 0.287 4.638 4.350 0.000 0.000 0.250 15 T C 0.693 175.354 174.700 -0.065 0.000 1.081 15 T CA -0.053 62.011 62.100 -0.059 0.000 1.040 15 T CB 0.428 69.267 68.868 -0.048 0.000 0.962 15 T HN 0.609 nan 8.240 nan 0.000 0.506 16 G N 0.439 109.197 108.800 -0.070 0.000 2.695 16 G HA2 0.655 4.615 3.960 0.000 0.000 0.290 16 G HA3 0.655 4.615 3.960 0.000 0.000 0.290 16 G C -2.212 172.641 174.900 -0.077 0.000 1.410 16 G CA -1.003 44.056 45.100 -0.067 0.000 0.844 16 G HN 0.283 nan 8.290 nan 0.000 0.478 17 L N -0.790 120.398 121.223 -0.059 0.000 2.622 17 L HA 0.903 5.243 4.340 0.000 0.000 0.258 17 L C 0.140 176.996 176.870 -0.024 0.000 0.996 17 L CA -0.404 54.404 54.840 -0.053 0.000 0.858 17 L CB 2.488 44.534 42.059 -0.021 0.000 1.449 17 L HN 1.147 nan 8.230 nan 0.000 0.411 18 G N 0.065 108.859 108.800 -0.011 0.000 2.733 18 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 18 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 18 G C -2.227 172.671 174.900 -0.004 0.000 1.452 18 G CA -0.529 44.569 45.100 -0.004 0.000 0.940 18 G HN 0.385 nan 8.290 nan 0.000 0.547 19 V N 0.617 120.519 119.914 -0.020 0.000 2.760 19 V HA 0.750 4.870 4.120 0.000 0.000 0.309 19 V C -0.768 175.265 176.094 -0.101 0.000 1.077 19 V CA -0.825 61.423 62.300 -0.087 0.000 0.910 19 V CB 2.039 33.820 31.823 -0.070 0.000 1.008 19 V HN 0.803 nan 8.190 nan 0.000 0.424 20 Q N 2.739 122.422 119.800 -0.196 0.000 2.414 20 Q HA 0.483 4.824 4.340 0.000 0.000 0.256 20 Q C -1.798 174.081 176.000 -0.203 0.000 0.974 20 Q CA -0.269 55.457 55.803 -0.128 0.000 0.723 20 Q CB 1.111 29.805 28.738 -0.074 0.000 1.281 20 Q HN 0.649 nan 8.270 nan 0.000 0.470 21 Y N 3.951 124.225 120.300 -0.042 0.000 2.301 21 Y HA 0.462 5.012 4.550 0.001 0.000 0.328 21 Y C -1.581 174.316 175.900 -0.005 0.000 1.242 21 Y CA -1.639 56.443 58.100 -0.030 0.000 1.323 21 Y CB 0.698 39.142 38.460 -0.028 0.000 1.266 21 Y HN 0.520 nan 8.280 nan 0.000 0.527 22 P HA 0.008 nan 4.420 nan 0.000 0.272 22 P C -2.233 175.125 177.300 0.096 0.000 1.240 22 P CA -1.293 61.875 63.100 0.114 0.000 0.791 22 P CB 0.633 32.407 31.700 0.124 0.000 0.978 23 P HA -0.156 nan 4.420 nan 0.000 0.215 23 P C 1.182 178.342 177.300 -0.233 0.000 1.157 23 P CA 1.852 64.857 63.100 -0.158 0.000 0.863 23 P CB -0.328 31.179 31.700 -0.322 0.000 0.787 24 Y N 0.029 120.356 120.300 0.046 0.000 2.561 24 Y HA -0.033 4.518 4.550 0.000 0.000 0.291 24 Y C 2.720 178.642 175.900 0.036 0.000 1.141 24 Y CA 0.848 58.970 58.100 0.038 0.000 1.303 24 Y CB -1.032 37.451 38.460 0.039 0.000 1.015 24 Y HN -0.017 nan 8.280 nan 0.000 0.547 25 S N 0.982 116.780 115.700 0.164 0.000 2.729 25 S HA -0.356 4.114 4.470 0.000 0.000 0.537 25 S C 0.723 175.371 174.600 0.080 0.000 0.916 25 S CA 1.722 60.002 58.200 0.134 0.000 3.387 25 S CB -1.246 62.022 63.200 0.114 0.000 2.354 25 S HN 0.400 nan 8.310 nan 0.000 0.564 26 L N 2.059 123.288 121.223 0.010 0.000 3.251 26 L HA 0.033 4.373 4.340 0.000 0.000 0.310 26 L C 0.951 177.833 176.870 0.020 0.000 1.016 26 L CA 0.124 54.946 54.840 -0.030 0.000 1.151 26 L CB -1.754 40.276 42.059 -0.049 0.000 1.626 26 L HN 0.511 nan 8.230 nan 0.000 0.401 27 G N 4.112 112.921 108.800 0.015 0.000 2.356 27 G HA2 0.490 4.450 3.960 0.000 0.000 0.312 27 G HA3 0.490 4.450 3.960 0.000 0.000 0.312 27 G C -2.209 172.687 174.900 -0.006 0.000 1.096 27 G CA -0.999 44.115 45.100 0.023 0.000 0.950 27 G HN 0.279 nan 8.290 nan 0.000 0.428 28 P HA 0.055 nan 4.420 nan 0.000 0.272 28 P C 0.221 177.510 177.300 -0.019 0.000 1.254 28 P CA -0.332 62.759 63.100 -0.015 0.000 0.795 28 P CB 1.481 33.178 31.700 -0.004 0.000 1.022 29 D N 0.189 120.573 120.400 -0.026 0.000 2.264 29 D HA -0.088 4.552 4.640 0.000 0.000 0.208 29 D C 1.828 178.116 176.300 -0.021 0.000 0.966 29 D CA 1.185 55.167 54.000 -0.030 0.000 0.864 29 D CB -0.512 40.266 40.800 -0.036 0.000 0.933 29 D HN 0.338 nan 8.370 nan 0.000 0.499 30 A N 0.573 123.386 122.820 -0.011 0.000 2.121 30 A HA -0.084 4.236 4.320 0.000 0.000 0.218 30 A C 2.268 179.854 177.584 0.004 0.000 1.154 30 A CA 0.930 52.965 52.037 -0.004 0.000 0.679 30 A CB -0.852 18.148 19.000 -0.001 0.000 0.795 30 A HN 0.509 nan 8.150 nan 0.000 0.458 31 I N 0.072 120.646 120.570 0.007 0.000 2.053 31 I HA -0.341 3.830 4.170 0.000 0.000 0.236 31 I C 1.911 178.047 176.117 0.032 0.000 1.038 31 I CA 2.423 63.735 61.300 0.019 0.000 1.304 31 I CB -1.032 36.979 38.000 0.018 0.000 1.023 31 I HN 0.368 nan 8.210 nan 0.000 0.395 32 D N 0.948 121.364 120.400 0.027 0.000 2.317 32 D HA -0.070 4.570 4.640 0.000 0.000 0.211 32 D C 2.002 178.328 176.300 0.043 0.000 0.966 32 D CA 0.940 54.965 54.000 0.043 0.000 0.876 32 D CB -0.534 40.286 40.800 0.034 0.000 0.927 32 D HN 0.587 nan 8.370 nan 0.000 0.519 33 I N 0.354 120.937 120.570 0.021 0.000 2.142 33 I HA -0.229 3.941 4.170 0.000 0.000 0.240 33 I C 2.267 178.400 176.117 0.028 0.000 1.078 33 I CA 1.191 62.501 61.300 0.017 0.000 1.343 33 I CB -0.345 37.655 38.000 0.000 0.000 1.046 33 I HN 0.117 nan 8.210 nan 0.000 0.405 34 L N -1.840 119.398 121.223 0.025 0.000 2.376 34 L HA 0.055 4.395 4.340 0.000 0.000 0.219 34 L C 2.155 179.047 176.870 0.037 0.000 1.133 34 L CA 1.390 56.240 54.840 0.018 0.000 0.816 34 L CB -0.882 41.184 42.059 0.011 0.000 0.933 34 L HN -0.057 nan 8.230 nan 0.000 0.449 35 S N -0.289 115.459 115.700 0.081 0.000 2.603 35 S HA 0.029 4.499 4.470 0.000 0.000 0.229 35 S C 1.170 175.906 174.600 0.227 0.000 0.972 35 S CA 0.349 58.649 58.200 0.167 0.000 0.935 35 S CB -0.517 62.784 63.200 0.168 0.000 0.769 35 S HN 0.535 nan 8.310 nan 0.000 0.536 36 K N 1.638 122.115 120.400 0.128 0.000 3.226 36 K HA 0.118 4.438 4.320 0.000 0.000 0.268 36 K C 0.937 177.523 176.600 -0.023 0.000 1.217 36 K CA -0.149 56.212 56.287 0.125 0.000 1.242 36 K CB 0.100 32.666 32.500 0.111 0.000 1.389 36 K HN 0.413 nan 8.250 nan 0.000 0.406 37 R N -0.860 119.525 120.500 -0.193 0.000 2.320 37 R HA 0.034 4.374 4.340 0.000 0.000 0.211 37 R C 0.381 176.285 176.300 -0.660 0.000 0.931 37 R CA 0.534 56.371 56.100 -0.438 0.000 1.071 37 R CB -0.063 29.893 30.300 -0.574 0.000 1.025 37 R HN 0.314 nan 8.270 nan 0.000 0.495 38 Y N -0.579 119.675 120.300 -0.076 0.000 2.423 38 Y HA 0.294 4.844 4.550 0.001 0.000 0.257 38 Y C -0.083 175.456 175.900 -0.601 0.000 1.087 38 Y CA -0.565 57.360 58.100 -0.291 0.000 1.258 38 Y CB 0.790 39.081 38.460 -0.282 0.000 1.237 38 Y HN 0.114 nan 8.280 nan 0.000 0.517 39 H N -0.765 118.375 119.070 0.118 0.000 2.865 39 H HA 0.360 4.916 4.556 0.000 0.000 0.362 39 H C -2.773 172.577 175.328 0.035 0.000 1.114 39 H CA -2.317 53.776 56.048 0.075 0.000 1.208 39 H CB 1.529 31.338 29.762 0.078 0.000 1.727 39 H HN -0.182 nan 8.280 nan 0.000 0.534 40 P HA 0.050 nan 4.420 nan 0.000 0.274 40 P C -0.286 177.061 177.300 0.079 0.000 1.231 40 P CA -0.707 62.437 63.100 0.073 0.000 0.790 40 P CB 0.712 32.442 31.700 0.051 0.000 0.951 41 E N 1.197 121.427 120.200 0.050 0.000 2.467 41 E HA 0.168 4.519 4.350 0.000 0.000 0.264 41 E C -0.382 176.239 176.600 0.035 0.000 1.020 41 E CA 0.165 56.589 56.400 0.039 0.000 0.945 41 E CB -0.166 29.549 29.700 0.025 0.000 0.942 41 E HN 0.482 nan 8.360 nan 0.000 0.449 42 S N 0.411 116.127 115.700 0.027 0.000 2.596 42 S HA 0.432 4.902 4.470 0.000 0.000 0.270 42 S C -2.452 172.157 174.600 0.014 0.000 1.155 42 S CA -1.380 56.832 58.200 0.021 0.000 0.827 42 S CB 1.943 65.156 63.200 0.021 0.000 1.130 42 S HN 0.163 nan 8.310 nan 0.000 0.467 43 P HA -0.065 nan 4.420 nan 0.000 0.213 43 P C 1.662 178.968 177.300 0.010 0.000 1.170 43 P CA 2.417 65.525 63.100 0.013 0.000 0.902 43 P CB -0.278 31.429 31.700 0.013 0.000 0.789 44 A N -1.544 121.279 122.820 0.006 0.000 2.019 44 A HA -0.195 4.125 4.320 0.000 0.000 0.219 44 A C 2.221 179.802 177.584 -0.005 0.000 1.164 44 A CA 1.988 54.027 52.037 0.002 0.000 0.644 44 A CB -1.338 17.662 19.000 -0.000 0.000 0.805 44 A HN 0.126 nan 8.150 nan 0.000 0.449 45 M N -0.139 119.456 119.600 -0.009 0.000 2.123 45 M HA -0.017 4.463 4.480 0.000 0.000 0.263 45 M C 1.835 178.129 176.300 -0.009 0.000 1.069 45 M CA 1.804 57.095 55.300 -0.015 0.000 1.133 45 M CB -0.392 32.200 32.600 -0.013 0.000 1.356 45 M HN 0.316 nan 8.290 nan 0.000 0.415 46 K N -0.276 120.124 120.400 -0.000 0.000 2.113 46 K HA -0.207 4.114 4.320 0.000 0.000 0.208 46 K C 1.960 178.557 176.600 -0.005 0.000 1.047 46 K CA 1.663 57.950 56.287 -0.000 0.000 0.928 46 K CB -0.168 32.338 32.500 0.009 0.000 0.716 46 K HN 0.372 nan 8.250 nan 0.000 0.446 47 K N 0.184 120.586 120.400 0.004 0.000 2.217 47 K HA -0.065 4.255 4.320 0.000 0.000 0.202 47 K C 1.889 178.484 176.600 -0.010 0.000 1.051 47 K CA 0.754 57.049 56.287 0.014 0.000 0.952 47 K CB 0.223 32.739 32.500 0.027 0.000 0.736 47 K HN -0.045 nan 8.250 nan 0.000 0.453 48 V N 0.842 120.742 119.914 -0.023 0.000 2.446 48 V HA -0.161 3.959 4.120 0.000 0.000 0.244 48 V C 1.880 177.927 176.094 -0.079 0.000 1.039 48 V CA 1.044 63.321 62.300 -0.038 0.000 1.045 48 V CB -0.268 31.541 31.823 -0.023 0.000 0.681 48 V HN 0.179 nan 8.190 nan 0.000 0.459 49 L N 0.718 121.899 121.223 -0.070 0.000 2.187 49 L HA -0.115 4.225 4.340 0.000 0.000 0.213 49 L C 2.540 179.305 176.870 -0.175 0.000 1.100 49 L CA 2.138 56.923 54.840 -0.091 0.000 0.765 49 L CB -1.667 40.361 42.059 -0.052 0.000 0.904 49 L HN 0.340 nan 8.230 nan 0.000 0.437 50 A N -0.473 122.227 122.820 -0.200 0.000 1.854 50 A HA -0.110 4.210 4.320 0.000 0.000 0.214 50 A C 2.321 179.342 177.584 -0.937 0.000 1.192 50 A CA 1.268 53.067 52.037 -0.397 0.000 0.611 50 A CB -0.573 18.356 19.000 -0.119 0.000 0.832 50 A HN 0.316 nan 8.150 nan 0.000 0.442 51 I N 0.260 120.537 120.570 -0.488 0.000 2.264 51 I HA -0.291 3.879 4.170 0.000 0.000 0.248 51 I C 2.343 178.261 176.117 -0.332 0.000 1.111 51 I CA 1.494 62.590 61.300 -0.340 0.000 1.382 51 I CB -0.474 37.513 38.000 -0.022 0.000 1.060 51 I HN 0.392 nan 8.210 nan 0.000 0.418 52 N N 1.530 120.074 118.700 -0.259 0.000 2.133 52 N HA -0.241 4.500 4.740 0.000 0.000 0.193 52 N C 1.631 177.023 175.510 -0.196 0.000 1.012 52 N CA 1.675 54.618 53.050 -0.178 0.000 0.871 52 N CB -0.117 38.289 38.487 -0.135 0.000 1.011 52 N HN 0.266 nan 8.380 nan 0.000 0.435 53 R N -1.350 118.941 120.500 -0.348 0.000 2.388 53 R HA 0.102 4.442 4.340 0.000 0.000 0.247 53 R C 0.236 176.501 176.300 -0.058 0.000 0.931 53 R CA 0.075 56.043 56.100 -0.220 0.000 1.082 53 R CB 0.223 30.409 30.300 -0.191 0.000 1.135 53 R HN 0.337 nan 8.270 nan 0.000 0.525 54 Y N -1.599 118.709 120.300 0.013 0.000 2.500 54 Y HA 0.102 4.652 4.550 0.000 0.000 0.246 54 Y C 2.126 178.052 175.900 0.043 0.000 1.146 54 Y CA -0.209 57.904 58.100 0.023 0.000 1.230 54 Y CB -0.208 38.261 38.460 0.016 0.000 1.214 54 Y HN 0.004 nan 8.280 nan 0.000 0.526 55 T N -3.373 111.272 114.554 0.152 0.000 2.951 55 T HA 0.137 4.487 4.350 0.000 0.000 0.268 55 T C 1.981 176.826 174.700 0.242 0.000 1.073 55 T CA 1.029 63.227 62.100 0.163 0.000 1.134 55 T CB -0.588 68.317 68.868 0.061 0.000 0.884 55 T HN 0.497 nan 8.240 nan 0.000 0.479 56 G N 1.310 110.211 108.800 0.168 0.000 2.147 56 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 56 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 56 G C -0.050 174.925 174.900 0.124 0.000 1.005 56 G CA 0.086 45.301 45.100 0.192 0.000 0.713 56 G HN 0.676 nan 8.290 nan 0.000 0.515 57 I N 0.647 121.176 120.570 -0.068 0.000 2.315 57 I HA 0.247 4.418 4.170 0.000 0.000 0.291 57 I C 1.307 177.349 176.117 -0.125 0.000 1.006 57 I CA -0.678 60.472 61.300 -0.250 0.000 1.265 57 I CB 1.296 39.040 38.000 -0.427 0.000 1.387 57 I HN 0.078 nan 8.210 nan 0.000 0.475 58 D N 4.354 124.692 120.400 -0.103 0.000 2.092 58 D HA -0.053 4.587 4.640 0.000 0.000 0.203 58 D C 0.555 176.794 176.300 -0.103 0.000 0.978 58 D CA 1.630 55.582 54.000 -0.079 0.000 0.861 58 D CB 0.494 41.256 40.800 -0.064 0.000 1.005 58 D HN 0.367 nan 8.370 nan 0.000 0.450 59 Q N -0.259 119.454 119.800 -0.144 0.000 2.297 59 Q HA 0.546 4.887 4.340 0.000 0.000 0.269 59 Q C -0.615 175.292 176.000 -0.155 0.000 1.051 59 Q CA -0.568 55.147 55.803 -0.146 0.000 0.869 59 Q CB 2.460 31.090 28.738 -0.181 0.000 1.346 59 Q HN 0.085 nan 8.270 nan 0.000 0.457 60 R N -0.165 120.279 120.500 -0.094 0.000 2.533 60 R HA 0.379 4.720 4.340 0.000 0.000 0.288 60 R C -1.001 175.317 176.300 0.029 0.000 1.039 60 R CA -0.184 55.892 56.100 -0.039 0.000 0.909 60 R CB 1.686 31.970 30.300 -0.028 0.000 1.195 60 R HN 0.541 nan 8.270 nan 0.000 0.438 61 S N 1.304 117.067 115.700 0.106 0.000 2.510 61 S HA 0.237 4.708 4.470 0.000 0.000 0.279 61 S C -0.516 174.176 174.600 0.153 0.000 1.284 61 S CA 0.108 58.417 58.200 0.182 0.000 1.059 61 S CB 1.205 64.626 63.200 0.369 0.000 0.901 61 S HN 0.494 nan 8.310 nan 0.000 0.491 62 S N 1.474 117.260 115.700 0.143 0.000 2.536 62 S HA 0.362 4.833 4.470 0.000 0.000 0.271 62 S C 0.723 175.402 174.600 0.132 0.000 1.134 62 S CA -0.876 57.385 58.200 0.103 0.000 0.897 62 S CB 0.521 63.762 63.200 0.068 0.000 1.094 62 S HN 0.592 nan 8.310 nan 0.000 0.473 63 I N 2.310 122.914 120.570 0.058 0.000 2.916 63 I HA 0.415 4.585 4.170 0.000 0.000 0.267 63 I C 0.886 177.053 176.117 0.083 0.000 1.263 63 I CA 0.771 62.113 61.300 0.070 0.000 1.471 63 I CB -0.688 37.285 38.000 -0.046 0.000 1.089 63 I HN 0.518 nan 8.210 nan 0.000 0.468 64 G N 0.515 109.275 108.800 -0.067 0.000 2.695 64 G HA2 0.544 4.504 3.960 0.000 0.000 0.290 64 G HA3 0.544 4.504 3.960 0.000 0.000 0.290 64 G C -1.248 173.465 174.900 -0.311 0.000 1.410 64 G CA -0.656 44.255 45.100 -0.315 0.000 0.844 64 G HN 0.368 nan 8.290 nan 0.000 0.478 65 N N -0.399 118.009 118.700 -0.488 0.000 2.448 65 N HA 0.464 5.204 4.740 0.000 0.000 0.274 65 N C -1.977 173.489 175.510 -0.073 0.000 1.239 65 N CA -1.846 51.086 53.050 -0.197 0.000 0.982 65 N CB 0.352 38.738 38.487 -0.168 0.000 1.199 65 N HN 0.088 nan 8.380 nan 0.000 0.576 66 P HA -0.090 nan 4.420 nan 0.000 0.220 66 P C -0.133 177.196 177.300 0.047 0.000 1.144 66 P CA 1.211 64.329 63.100 0.029 0.000 0.800 66 P CB 0.109 31.830 31.700 0.036 0.000 0.772 67 D N -3.217 117.192 120.400 0.015 0.000 2.355 67 D HA -0.063 4.577 4.640 0.000 0.000 0.218 67 D C 0.793 177.103 176.300 0.017 0.000 1.004 67 D CA 0.305 54.315 54.000 0.018 0.000 0.880 67 D CB -0.721 40.074 40.800 -0.008 0.000 0.911 67 D HN 0.293 nan 8.370 nan 0.000 0.528 68 H N 1.603 120.626 119.070 -0.078 0.000 3.115 68 H HA -0.050 4.506 4.556 0.000 0.000 0.324 68 H C -1.505 173.804 175.328 -0.032 0.000 1.007 68 H CA -0.599 55.401 56.048 -0.080 0.000 1.385 68 H CB 1.447 31.145 29.762 -0.108 0.000 1.351 68 H HN -0.129 nan 8.280 nan 0.000 0.592 69 P HA -0.177 nan 4.420 nan 0.000 0.216 69 P C 1.806 179.143 177.300 0.060 0.000 1.150 69 P CA 0.653 63.696 63.100 -0.096 0.000 0.837 69 P CB 0.180 31.765 31.700 -0.192 0.000 0.786 70 L N 0.015 121.393 121.223 0.258 0.000 2.083 70 L HA -0.101 4.239 4.340 0.000 0.000 0.209 70 L C 1.634 178.554 176.870 0.082 0.000 1.083 70 L CA 1.705 56.658 54.840 0.188 0.000 0.752 70 L CB -0.734 41.457 42.059 0.220 0.000 0.899 70 L HN -0.090 nan 8.230 nan 0.000 0.433 71 V N -3.743 116.227 119.914 0.093 0.000 3.249 71 V HA 0.316 4.436 4.120 0.000 0.000 0.338 71 V C 0.472 176.536 176.094 -0.050 0.000 1.363 71 V CA 0.316 62.612 62.300 -0.008 0.000 1.205 71 V CB -0.779 31.049 31.823 0.008 0.000 1.164 71 V HN 0.446 nan 8.190 nan 0.000 0.458 72 N N 0.090 118.794 118.700 0.007 0.000 2.240 72 N HA 0.277 5.018 4.740 0.000 0.000 0.240 72 N C 0.113 175.672 175.510 0.081 0.000 1.277 72 N CA -0.344 52.774 53.050 0.115 0.000 0.873 72 N CB 0.784 39.373 38.487 0.169 0.000 1.222 72 N HN 0.466 nan 8.380 nan 0.000 0.507 73 K N 0.601 120.986 120.400 -0.025 0.000 2.118 73 K HA 0.213 4.533 4.320 0.000 0.000 0.240 73 K C -1.491 175.098 176.600 -0.018 0.000 1.035 73 K CA -1.496 54.784 56.287 -0.011 0.000 0.899 73 K CB 0.404 32.888 32.500 -0.026 0.000 1.085 73 K HN -0.146 nan 8.250 nan 0.000 0.498 74 P HA -0.095 nan 4.420 nan 0.000 0.219 74 P C -0.640 176.644 177.300 -0.026 0.000 1.150 74 P CA 1.219 64.334 63.100 0.025 0.000 0.814 74 P CB 0.255 31.967 31.700 0.021 0.000 0.787 75 N N -1.334 117.337 118.700 -0.049 0.000 2.402 75 N HA 0.375 5.115 4.740 0.000 0.000 0.294 75 N C -2.796 172.659 175.510 -0.092 0.000 1.203 75 N CA -2.236 50.779 53.050 -0.059 0.000 0.838 75 N CB 0.898 39.367 38.487 -0.030 0.000 1.306 75 N HN -0.201 nan 8.380 nan 0.000 0.510 76 P HA 0.086 nan 4.420 nan 0.000 0.268 76 P C -2.507 174.767 177.300 -0.044 0.000 1.205 76 P CA -0.623 62.437 63.100 -0.067 0.000 0.771 76 P CB -0.055 31.626 31.700 -0.032 0.000 0.858 77 P HA 0.005 nan 4.420 nan 0.000 0.269 77 P C -0.004 177.286 177.300 -0.018 0.000 1.209 77 P CA 0.084 63.175 63.100 -0.015 0.000 0.776 77 P CB 0.127 31.829 31.700 0.004 0.000 0.876 78 T N -1.395 113.148 114.554 -0.019 0.000 2.813 78 T HA 0.020 4.371 4.350 0.000 0.000 0.297 78 T C 1.279 175.957 174.700 -0.036 0.000 1.036 78 T CA -0.464 61.614 62.100 -0.037 0.000 1.044 78 T CB 0.454 69.301 68.868 -0.036 0.000 0.993 78 T HN 0.163 nan 8.240 nan 0.000 0.535 79 V N 1.217 121.079 119.914 -0.087 0.000 2.594 79 V HA -0.097 4.023 4.120 0.000 0.000 0.253 79 V C 2.681 178.758 176.094 -0.027 0.000 1.069 79 V CA 2.068 64.298 62.300 -0.117 0.000 1.082 79 V CB -0.909 30.731 31.823 -0.306 0.000 0.680 79 V HN 0.978 nan 8.190 nan 0.000 0.469 80 K N -0.007 120.379 120.400 -0.024 0.000 2.057 80 K HA -0.203 4.117 4.320 0.000 0.000 0.207 80 K C 2.012 178.660 176.600 0.081 0.000 1.049 80 K CA 2.185 58.484 56.287 0.021 0.000 0.931 80 K CB -0.157 32.340 32.500 -0.004 0.000 0.714 80 K HN 0.676 nan 8.250 nan 0.000 0.440 81 E N 0.515 120.746 120.200 0.052 0.000 2.107 81 E HA -0.099 4.251 4.350 0.000 0.000 0.191 81 E C 2.180 178.830 176.600 0.082 0.000 0.982 81 E CA 0.689 57.125 56.400 0.061 0.000 0.809 81 E CB -0.023 29.700 29.700 0.037 0.000 0.756 81 E HN 0.218 nan 8.360 nan 0.000 0.459 82 L N 0.334 121.611 121.223 0.090 0.000 2.012 82 L HA -0.252 4.088 4.340 0.000 0.000 0.210 82 L C 2.648 179.619 176.870 0.168 0.000 1.073 82 L CA 1.697 56.611 54.840 0.123 0.000 0.748 82 L CB -0.629 41.519 42.059 0.149 0.000 0.891 82 L HN 0.250 nan 8.230 nan 0.000 0.431 83 H N 0.264 119.385 119.070 0.085 0.000 2.353 83 H HA -0.211 4.345 4.556 0.001 0.000 0.298 83 H C 2.138 177.529 175.328 0.105 0.000 1.103 83 H CA 2.127 58.224 56.048 0.083 0.000 1.293 83 H CB 0.062 29.842 29.762 0.029 0.000 1.372 83 H HN 0.321 nan 8.280 nan 0.000 0.501 84 E N -0.532 119.689 120.200 0.035 0.000 2.038 84 E HA -0.149 4.201 4.350 0.000 0.000 0.195 84 E C 2.344 178.912 176.600 -0.054 0.000 1.000 84 E CA 1.620 58.002 56.400 -0.030 0.000 0.803 84 E CB -0.017 29.712 29.700 0.048 0.000 0.750 84 E HN 0.315 nan 8.360 nan 0.000 0.448 85 V N 0.613 120.532 119.914 0.008 0.000 2.667 85 V HA -0.181 3.940 4.120 0.000 0.000 0.252 85 V C 1.797 177.872 176.094 -0.032 0.000 1.065 85 V CA 1.188 63.489 62.300 0.002 0.000 1.083 85 V CB -0.407 31.428 31.823 0.021 0.000 0.692 85 V HN 0.249 nan 8.190 nan 0.000 0.468 86 F N 0.080 119.937 119.950 -0.155 0.000 2.134 86 F HA -0.211 4.316 4.527 0.001 0.000 0.299 86 F C 2.366 178.025 175.800 -0.236 0.000 1.097 86 F CA 1.699 59.584 58.000 -0.192 0.000 1.264 86 F CB -0.010 38.880 39.000 -0.183 0.000 1.001 86 F HN 0.062 nan 8.300 nan 0.000 0.479 87 M N -0.455 119.071 119.600 -0.124 0.000 2.099 87 M HA -0.137 4.343 4.480 0.000 0.000 0.262 87 M C 2.636 178.843 176.300 -0.155 0.000 1.067 87 M CA 1.731 56.909 55.300 -0.203 0.000 1.124 87 M CB -1.829 30.559 32.600 -0.353 0.000 1.353 87 M HN 0.299 nan 8.290 nan 0.000 0.410 88 S N -0.119 115.511 115.700 -0.116 0.000 2.383 88 S HA -0.136 4.334 4.470 0.000 0.000 0.227 88 S C 1.165 175.726 174.600 -0.065 0.000 1.026 88 S CA 1.926 60.088 58.200 -0.063 0.000 0.981 88 S CB 0.001 63.188 63.200 -0.021 0.000 0.818 88 S HN 0.448 nan 8.310 nan 0.000 0.472 89 D N -0.831 119.504 120.400 -0.108 0.000 2.473 89 D HA 0.296 4.936 4.640 0.000 0.000 0.242 89 D C 1.841 178.020 176.300 -0.201 0.000 1.106 89 D CA 0.596 54.532 54.000 -0.106 0.000 0.854 89 D CB -0.111 40.649 40.800 -0.067 0.000 1.192 89 D HN 0.427 nan 8.370 nan 0.000 0.503 90 G N 0.523 109.099 108.800 -0.373 0.000 2.411 90 G HA2 -0.101 3.859 3.960 0.000 0.000 0.213 90 G HA3 -0.101 3.859 3.960 0.000 0.000 0.213 90 G C 1.626 176.259 174.900 -0.445 0.000 1.166 90 G CA 0.370 45.107 45.100 -0.605 0.000 0.802 90 G HN 0.146 nan 8.290 nan 0.000 0.533 91 V N 2.077 121.796 119.914 -0.324 0.000 2.295 91 V HA -0.094 4.026 4.120 0.000 0.000 0.246 91 V C 0.203 176.261 176.094 -0.060 0.000 1.049 91 V CA 2.053 64.285 62.300 -0.113 0.000 1.024 91 V CB -1.165 30.653 31.823 -0.009 0.000 0.648 91 V HN 0.251 nan 8.190 nan 0.000 0.447 92 P HA -0.161 nan 4.420 nan 0.000 0.218 92 P C 1.789 179.064 177.300 -0.043 0.000 1.146 92 P CA 1.453 64.532 63.100 -0.034 0.000 0.813 92 P CB -0.097 31.584 31.700 -0.031 0.000 0.778 93 L N -1.210 119.965 121.223 -0.080 0.000 2.027 93 L HA -0.126 4.214 4.340 0.000 0.000 0.206 93 L C 2.530 179.362 176.870 -0.064 0.000 1.074 93 L CA 1.635 56.424 54.840 -0.085 0.000 0.745 93 L CB -1.390 40.590 42.059 -0.132 0.000 0.898 93 L HN -0.064 nan 8.230 nan 0.000 0.433 94 A N -0.238 122.553 122.820 -0.048 0.000 1.972 94 A HA -0.119 4.201 4.320 0.000 0.000 0.219 94 A C 2.340 179.942 177.584 0.030 0.000 1.169 94 A CA 1.601 53.652 52.037 0.023 0.000 0.635 94 A CB -0.744 18.338 19.000 0.137 0.000 0.810 94 A HN 0.205 nan 8.150 nan 0.000 0.446 95 V N -0.148 119.778 119.914 0.021 0.000 2.358 95 V HA -0.200 3.921 4.120 0.000 0.000 0.246 95 V C 2.592 178.687 176.094 0.002 0.000 1.047 95 V CA 2.327 64.637 62.300 0.017 0.000 1.035 95 V CB -0.588 31.246 31.823 0.018 0.000 0.658 95 V HN 0.679 nan 8.190 nan 0.000 0.452 96 E N 0.714 120.910 120.200 -0.008 0.000 2.072 96 E HA -0.089 4.261 4.350 0.000 0.000 0.190 96 E C 2.142 178.734 176.600 -0.013 0.000 0.982 96 E CA 1.449 57.842 56.400 -0.011 0.000 0.803 96 E CB -0.503 29.188 29.700 -0.014 0.000 0.755 96 E HN 0.461 nan 8.360 nan 0.000 0.453 97 A N 0.133 122.941 122.820 -0.020 0.000 1.859 97 A HA -0.237 4.083 4.320 0.000 0.000 0.217 97 A C 2.479 180.059 177.584 -0.007 0.000 1.198 97 A CA 2.350 54.375 52.037 -0.020 0.000 0.629 97 A CB -1.059 17.926 19.000 -0.026 0.000 0.830 97 A HN 0.318 nan 8.150 nan 0.000 0.446 98 S N -0.940 114.761 115.700 0.001 0.000 2.356 98 S HA -0.181 4.289 4.470 0.000 0.000 0.223 98 S C 2.093 176.687 174.600 -0.010 0.000 1.032 98 S CA 1.241 59.440 58.200 -0.001 0.000 1.005 98 S CB -0.419 62.784 63.200 0.005 0.000 0.867 98 S HN 0.598 nan 8.310 nan 0.000 0.449 99 R N 1.356 121.851 120.500 -0.008 0.000 2.103 99 R HA -0.160 4.180 4.340 0.000 0.000 0.242 99 R C 2.041 178.333 176.300 -0.012 0.000 1.142 99 R CA 1.655 57.749 56.100 -0.010 0.000 0.960 99 R CB -0.186 30.109 30.300 -0.008 0.000 0.858 99 R HN 0.342 nan 8.270 nan 0.000 0.439 100 K N -0.554 119.839 120.400 -0.012 0.000 2.097 100 K HA -0.042 4.278 4.320 0.000 0.000 0.205 100 K C 2.083 178.673 176.600 -0.018 0.000 1.050 100 K CA 1.141 57.421 56.287 -0.012 0.000 0.938 100 K CB -0.079 32.416 32.500 -0.008 0.000 0.718 100 K HN 0.206 nan 8.250 nan 0.000 0.442 101 A N 1.279 124.086 122.820 -0.022 0.000 1.902 101 A HA -0.165 4.155 4.320 0.000 0.000 0.217 101 A C 2.113 179.676 177.584 -0.035 0.000 1.181 101 A CA 1.520 53.537 52.037 -0.034 0.000 0.623 101 A CB -0.433 18.542 19.000 -0.042 0.000 0.818 101 A HN 0.176 nan 8.150 nan 0.000 0.443 102 M N -0.718 118.864 119.600 -0.029 0.000 2.200 102 M HA -0.064 4.416 4.480 0.000 0.000 0.265 102 M C 2.522 178.807 176.300 -0.025 0.000 1.066 102 M CA 1.124 56.407 55.300 -0.028 0.000 1.127 102 M CB -0.399 32.186 32.600 -0.024 0.000 1.379 102 M HN 0.482 nan 8.290 nan 0.000 0.420 103 A N 0.507 123.314 122.820 -0.022 0.000 1.858 103 A HA -0.232 4.089 4.320 0.000 0.000 0.216 103 A C 1.998 179.569 177.584 -0.022 0.000 1.190 103 A CA 2.086 54.112 52.037 -0.019 0.000 0.617 103 A CB -0.838 18.153 19.000 -0.015 0.000 0.827 103 A HN 0.563 nan 8.150 nan 0.000 0.443 104 E N -0.135 120.049 120.200 -0.026 0.000 2.077 104 E HA -0.136 4.215 4.350 0.000 0.000 0.193 104 E C 1.984 178.563 176.600 -0.035 0.000 0.989 104 E CA 1.084 57.466 56.400 -0.031 0.000 0.800 104 E CB -0.277 29.402 29.700 -0.035 0.000 0.746 104 E HN 0.520 nan 8.360 nan 0.000 0.452 105 A N 0.789 123.587 122.820 -0.037 0.000 2.172 105 A HA -0.079 4.241 4.320 0.000 0.000 0.216 105 A C 0.779 178.345 177.584 -0.030 0.000 1.154 105 A CA 0.916 52.930 52.037 -0.037 0.000 0.701 105 A CB -0.386 18.590 19.000 -0.040 0.000 0.789 105 A HN 0.368 nan 8.150 nan 0.000 0.465 106 R N -1.973 118.511 120.500 -0.026 0.000 3.267 106 R HA -0.146 4.194 4.340 0.000 0.000 0.254 106 R C -1.237 175.051 176.300 -0.020 0.000 0.993 106 R CA 0.619 56.706 56.100 -0.022 0.000 0.670 106 R CB -2.189 28.099 30.300 -0.021 0.000 1.125 106 R HN 0.512 nan 8.270 nan 0.000 0.434 107 L N 0.076 121.286 121.223 -0.021 0.000 2.346 107 L HA 0.617 4.957 4.340 0.000 0.000 0.274 107 L C 0.289 177.148 176.870 -0.019 0.000 1.007 107 L CA -1.205 53.623 54.840 -0.020 0.000 0.818 107 L CB 2.237 44.282 42.059 -0.023 0.000 1.284 107 L HN -0.185 nan 8.230 nan 0.000 0.424 108 V N 3.485 123.389 119.914 -0.017 0.000 2.532 108 V HA 0.238 4.358 4.120 0.000 0.000 0.295 108 V C -1.507 174.575 176.094 -0.019 0.000 1.041 108 V CA -1.242 61.048 62.300 -0.017 0.000 0.926 108 V CB 1.755 33.570 31.823 -0.014 0.000 0.992 108 V HN 0.614 nan 8.190 nan 0.000 0.457 109 P HA -0.262 nan 4.420 nan 0.000 0.217 109 P C 1.414 178.698 177.300 -0.028 0.000 1.162 109 P CA 2.147 65.231 63.100 -0.026 0.000 0.901 109 P CB 0.130 31.813 31.700 -0.027 0.000 0.793 110 A N -0.965 121.840 122.820 -0.024 0.000 2.234 110 A HA -0.238 4.082 4.320 0.000 0.000 0.216 110 A C 2.016 179.588 177.584 -0.020 0.000 1.167 110 A CA 1.428 53.451 52.037 -0.024 0.000 0.698 110 A CB -1.041 17.948 19.000 -0.019 0.000 0.779 110 A HN 0.328 nan 8.150 nan 0.000 0.475 111 Q N -0.738 119.051 119.800 -0.018 0.000 2.402 111 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 111 Q C -0.208 175.782 176.000 -0.016 0.000 0.919 111 Q CA -0.117 55.678 55.803 -0.013 0.000 0.923 111 Q CB 0.277 29.008 28.738 -0.011 0.000 1.048 111 Q HN 0.481 nan 8.270 nan 0.000 0.515 112 I N 2.149 122.704 120.570 -0.024 0.000 2.517 112 I HA -0.051 4.119 4.170 0.000 0.000 0.285 112 I C 1.509 177.601 176.117 -0.041 0.000 1.106 112 I CA 0.723 62.007 61.300 -0.026 0.000 1.402 112 I CB 0.766 38.748 38.000 -0.030 0.000 1.399 112 I HN 0.186 nan 8.210 nan 0.000 0.535 113 T N 2.580 117.113 114.554 -0.034 0.000 3.023 113 T HA 0.141 4.492 4.350 0.000 0.000 0.249 113 T C 0.470 174.979 174.700 -0.319 0.000 1.050 113 T CA 0.376 62.394 62.100 -0.137 0.000 1.088 113 T CB 0.096 68.888 68.868 -0.127 0.000 0.946 113 T HN 0.579 nan 8.240 nan 0.000 0.480 114 H N -0.158 118.831 119.070 -0.135 0.000 2.928 114 H HA 0.728 5.284 4.556 0.000 0.000 0.371 114 H C -1.165 174.111 175.328 -0.088 0.000 1.186 114 H CA -1.009 54.971 56.048 -0.114 0.000 1.134 114 H CB 1.801 31.479 29.762 -0.140 0.000 1.824 114 H HN 0.191 nan 8.280 nan 0.000 0.554 115 M N 2.063 121.699 119.600 0.060 0.000 2.263 115 M HA 0.571 5.052 4.480 0.000 0.000 0.295 115 M C -1.912 174.392 176.300 0.008 0.000 1.028 115 M CA -0.857 54.449 55.300 0.010 0.000 0.921 115 M CB 1.392 33.975 32.600 -0.028 0.000 1.601 115 M HN 0.390 nan 8.290 nan 0.000 0.440 116 V N 3.621 123.535 119.914 0.001 0.000 2.444 116 V HA 0.634 4.754 4.120 0.000 0.000 0.294 116 V C -0.608 175.495 176.094 0.014 0.000 1.022 116 V CA -0.464 61.836 62.300 0.000 0.000 0.850 116 V CB 1.708 33.524 31.823 -0.011 0.000 0.992 116 V HN 0.958 nan 8.190 nan 0.000 0.426 117 S N 2.555 118.258 115.700 0.006 0.000 2.599 117 S HA 0.834 5.304 4.470 0.000 0.000 0.294 117 S C -0.332 174.320 174.600 0.087 0.000 1.094 117 S CA -0.704 57.520 58.200 0.040 0.000 0.931 117 S CB 2.304 65.462 63.200 -0.071 0.000 1.093 117 S HN 0.797 nan 8.310 nan 0.000 0.488 118 T N 0.350 114.994 114.554 0.150 0.000 2.883 118 T HA 0.780 5.130 4.350 0.000 0.000 0.301 118 T C -1.402 173.378 174.700 0.135 0.000 1.158 118 T CA -0.265 61.901 62.100 0.110 0.000 1.007 118 T CB 1.922 70.784 68.868 -0.010 0.000 1.186 118 T HN 0.720 nan 8.240 nan 0.000 0.499 119 T N 0.580 115.147 114.554 0.022 0.000 3.003 119 T HA 0.372 4.723 4.350 0.000 0.000 0.354 119 T C 0.319 174.821 174.700 -0.331 0.000 1.651 119 T CA -0.079 61.936 62.100 -0.143 0.000 1.103 119 T CB 0.125 68.897 68.868 -0.159 0.000 1.450 119 T HN 1.018 nan 8.240 nan 0.000 0.484 120 C N 0.965 119.931 119.300 -0.557 0.000 3.491 120 C HA 0.406 4.866 4.460 0.000 0.000 0.298 120 C C 1.725 175.971 174.990 -1.239 0.000 1.424 120 C CA 0.615 59.103 59.018 -0.883 0.000 1.772 120 C CB -1.461 25.721 27.740 -0.931 0.000 2.447 120 C HN 0.949 nan 8.230 nan 0.000 0.670 121 T N -2.531 111.465 114.554 -0.930 0.000 3.223 121 T HA 0.355 4.705 4.350 0.000 0.000 0.259 121 T C -0.575 173.567 174.700 -0.929 0.000 1.015 121 T CA 0.286 61.850 62.100 -0.894 0.000 0.908 121 T CB -0.185 68.445 68.868 -0.398 0.000 1.054 121 T HN 0.581 nan 8.240 nan 0.000 0.567 122 D N -0.058 119.699 120.400 -1.071 0.000 2.654 122 D HA 0.511 5.151 4.640 0.000 0.000 0.231 122 D C -1.682 174.529 176.300 -0.148 0.000 1.239 122 D CA -0.384 53.193 54.000 -0.706 0.000 0.790 122 D CB 2.170 41.968 40.800 -1.670 0.000 1.480 122 D HN 0.052 nan 8.370 nan 0.000 0.442 123 S N 1.167 116.979 115.700 0.187 0.000 2.536 123 S HA 0.943 5.413 4.470 0.000 0.000 0.287 123 S C -1.632 172.964 174.600 -0.006 0.000 1.101 123 S CA -0.044 58.233 58.200 0.129 0.000 0.950 123 S CB 1.135 64.476 63.200 0.236 0.000 1.056 123 S HN 0.860 nan 8.310 nan 0.000 0.481 124 A N 3.736 126.539 122.820 -0.028 0.000 2.594 124 A HA 0.705 5.025 4.320 0.000 0.000 0.296 124 A C -1.785 175.797 177.584 -0.003 0.000 1.056 124 A CA -0.905 51.108 52.037 -0.040 0.000 0.693 124 A CB 1.276 20.366 19.000 0.151 0.000 1.278 124 A HN 0.756 nan 8.150 nan 0.000 0.408 125 N N 2.872 121.564 118.700 -0.013 0.000 2.533 125 N HA 0.468 5.208 4.740 0.000 0.000 0.289 125 N C -2.733 172.786 175.510 0.015 0.000 1.103 125 N CA -0.676 52.373 53.050 -0.002 0.000 0.877 125 N CB 2.071 40.538 38.487 -0.034 0.000 1.419 125 N HN 0.709 nan 8.380 nan 0.000 0.517 126 P HA 0.164 nan 4.420 nan 0.000 0.269 126 P C 0.520 177.926 177.300 0.176 0.000 1.215 126 P CA -0.174 62.923 63.100 -0.006 0.000 0.780 126 P CB 0.643 32.165 31.700 -0.297 0.000 0.898 127 G N 0.182 109.070 108.800 0.148 0.000 2.634 127 G HA2 0.142 4.102 3.960 0.000 0.000 0.255 127 G HA3 0.142 4.102 3.960 0.000 0.000 0.255 127 G C 0.551 175.658 174.900 0.344 0.000 1.205 127 G CA -0.433 44.794 45.100 0.211 0.000 0.884 127 G HN 0.691 nan 8.290 nan 0.000 0.549 128 Y N -0.869 119.594 120.300 0.271 0.000 2.421 128 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 128 Y C 2.033 178.130 175.900 0.329 0.000 1.136 128 Y CA 1.404 59.709 58.100 0.341 0.000 1.255 128 Y CB -0.086 38.593 38.460 0.364 0.000 0.991 128 Y HN 0.421 nan 8.280 nan 0.000 0.552 129 D N -0.173 119.897 120.400 -0.550 0.000 2.310 129 D HA -0.256 4.384 4.640 0.000 0.000 0.212 129 D C 1.692 177.939 176.300 -0.089 0.000 0.965 129 D CA 1.609 55.333 54.000 -0.459 0.000 0.879 129 D CB -0.898 39.641 40.800 -0.435 0.000 0.921 129 D HN 0.711 nan 8.370 nan 0.000 0.510 130 H N -0.792 118.255 119.070 -0.038 0.000 2.363 130 H HA -0.100 4.456 4.556 0.000 0.000 0.301 130 H C 1.381 176.655 175.328 -0.089 0.000 1.074 130 H CA 1.501 57.500 56.048 -0.081 0.000 1.354 130 H CB -0.224 29.454 29.762 -0.141 0.000 1.397 130 H HN 0.051 nan 8.280 nan 0.000 0.516 131 Y N -0.570 119.815 120.300 0.141 0.000 2.314 131 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 131 Y C 2.644 178.548 175.900 0.006 0.000 1.129 131 Y CA 0.981 59.147 58.100 0.108 0.000 1.201 131 Y CB -0.276 38.297 38.460 0.189 0.000 0.999 131 Y HN 0.109 nan 8.280 nan 0.000 0.541 132 V N -0.201 119.807 119.914 0.157 0.000 2.295 132 V HA -0.330 3.790 4.120 0.000 0.000 0.246 132 V C 2.538 178.619 176.094 -0.022 0.000 1.049 132 V CA 1.768 64.107 62.300 0.065 0.000 1.024 132 V CB -1.345 30.507 31.823 0.047 0.000 0.648 132 V HN 0.447 nan 8.190 nan 0.000 0.447 133 A N -0.251 122.516 122.820 -0.089 0.000 1.883 133 A HA -0.305 4.015 4.320 0.000 0.000 0.217 133 A C 2.343 179.843 177.584 -0.141 0.000 1.186 133 A CA 2.399 54.361 52.037 -0.125 0.000 0.624 133 A CB -0.554 18.347 19.000 -0.165 0.000 0.822 133 A HN 0.534 nan 8.150 nan 0.000 0.444 134 K N -0.491 119.783 120.400 -0.210 0.000 1.991 134 K HA -0.262 4.058 4.320 0.000 0.000 0.212 134 K C 2.078 178.633 176.600 -0.075 0.000 1.049 134 K CA 1.983 58.163 56.287 -0.177 0.000 0.932 134 K CB -0.234 32.130 32.500 -0.227 0.000 0.717 134 K HN 0.411 nan 8.250 nan 0.000 0.441 135 E N 0.780 120.962 120.200 -0.029 0.000 2.130 135 E HA -0.173 4.177 4.350 0.000 0.000 0.196 135 E C 1.807 178.400 176.600 -0.012 0.000 0.998 135 E CA 1.421 57.822 56.400 0.002 0.000 0.806 135 E CB -0.136 29.585 29.700 0.034 0.000 0.738 135 E HN 0.398 nan 8.360 nan 0.000 0.459 136 L N -1.021 120.188 121.223 -0.024 0.000 2.552 136 L HA 0.158 4.498 4.340 0.000 0.000 0.227 136 L C 1.321 178.172 176.870 -0.032 0.000 1.146 136 L CA 0.312 55.137 54.840 -0.025 0.000 0.858 136 L CB -0.341 41.703 42.059 -0.027 0.000 0.969 136 L HN 0.399 nan 8.230 nan 0.000 0.451 137 G N 1.134 109.909 108.800 -0.042 0.000 2.272 137 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 137 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 137 G C 0.126 174.996 174.900 -0.050 0.000 1.067 137 G CA -0.110 44.964 45.100 -0.045 0.000 0.902 137 G HN 0.224 nan 8.290 nan 0.000 0.500 138 L N 0.136 121.320 121.223 -0.065 0.000 2.466 138 L HA 0.496 4.836 4.340 0.000 0.000 0.257 138 L C 1.607 178.436 176.870 -0.069 0.000 1.189 138 L CA 0.034 54.835 54.840 -0.065 0.000 0.813 138 L CB 0.950 42.966 42.059 -0.072 0.000 1.118 138 L HN 0.398 nan 8.230 nan 0.000 0.471 139 S N -0.102 115.561 115.700 -0.061 0.000 2.576 139 S HA -0.044 4.426 4.470 0.000 0.000 0.272 139 S C 0.746 175.307 174.600 -0.064 0.000 1.352 139 S CA -0.391 57.776 58.200 -0.056 0.000 1.021 139 S CB 0.572 63.742 63.200 -0.050 0.000 0.887 139 S HN 0.624 nan 8.310 nan 0.000 0.542 140 D N 1.890 122.258 120.400 -0.053 0.000 2.194 140 D HA 0.012 4.653 4.640 0.000 0.000 0.204 140 D C 1.255 177.527 176.300 -0.046 0.000 0.964 140 D CA 0.941 54.911 54.000 -0.050 0.000 0.846 140 D CB -0.067 40.710 40.800 -0.038 0.000 0.962 140 D HN 0.554 nan 8.370 nan 0.000 0.490 141 R N 0.463 120.935 120.500 -0.046 0.000 2.547 141 R HA 0.148 4.488 4.340 0.000 0.000 0.258 141 R C 0.088 176.347 176.300 -0.070 0.000 1.115 141 R CA -0.379 55.692 56.100 -0.048 0.000 1.152 141 R CB -0.131 30.146 30.300 -0.039 0.000 1.221 141 R HN 0.006 nan 8.270 nan 0.000 0.539 142 L N 1.618 122.795 121.223 -0.076 0.000 2.367 142 L HA 0.068 4.409 4.340 0.000 0.000 0.275 142 L C -0.197 176.614 176.870 -0.098 0.000 1.129 142 L CA 0.260 55.041 54.840 -0.099 0.000 0.839 142 L CB 0.653 42.660 42.059 -0.086 0.000 1.133 142 L HN 0.145 nan 8.230 nan 0.000 0.453 143 E N 5.744 125.856 120.200 -0.146 0.000 2.089 143 E HA 0.259 4.609 4.350 0.000 0.000 0.284 143 E C -0.868 175.707 176.600 -0.041 0.000 1.023 143 E CA -0.425 55.916 56.400 -0.098 0.000 0.819 143 E CB 0.755 30.374 29.700 -0.135 0.000 1.076 143 E HN 0.475 nan 8.360 nan 0.000 0.396 144 K N 1.774 122.161 120.400 -0.022 0.000 2.123 144 K HA 0.532 4.852 4.320 0.000 0.000 0.259 144 K C -0.737 175.864 176.600 0.002 0.000 0.960 144 K CA -0.847 55.431 56.287 -0.013 0.000 0.872 144 K CB 2.153 34.636 32.500 -0.029 0.000 1.079 144 K HN 0.162 nan 8.250 nan 0.000 0.440 145 V N 3.803 123.719 119.914 0.002 0.000 2.483 145 V HA 0.268 4.388 4.120 0.000 0.000 0.297 145 V C -0.747 175.345 176.094 -0.003 0.000 1.027 145 V CA -0.822 61.481 62.300 0.005 0.000 0.855 145 V CB 1.629 33.459 31.823 0.012 0.000 0.995 145 V HN 0.635 nan 8.190 nan 0.000 0.424 146 L N 6.499 127.724 121.223 0.003 0.000 2.277 146 L HA 0.560 4.901 4.340 0.000 0.000 0.284 146 L C -0.677 176.227 176.870 0.057 0.000 1.028 146 L CA -0.427 54.425 54.840 0.020 0.000 0.835 146 L CB 0.853 42.920 42.059 0.012 0.000 1.215 146 L HN 0.545 nan 8.230 nan 0.000 0.425 147 L N 4.391 125.656 121.223 0.069 0.000 2.349 147 L HA 0.318 4.658 4.340 0.000 0.000 0.275 147 L C -0.425 176.530 176.870 0.141 0.000 1.115 147 L CA -0.227 54.659 54.840 0.076 0.000 0.820 147 L CB 0.933 43.011 42.059 0.032 0.000 1.135 147 L HN 0.577 nan 8.230 nan 0.000 0.445 148 H N 0.381 119.448 119.070 -0.005 0.000 2.864 148 H HA 0.541 5.098 4.556 0.001 0.000 0.354 148 H C 0.640 175.964 175.328 -0.007 0.000 1.208 148 H CA -0.014 56.025 56.048 -0.015 0.000 1.191 148 H CB 2.020 31.785 29.762 0.004 0.000 1.889 148 H HN 0.605 nan 8.280 nan 0.000 0.574 149 G N 1.066 109.711 108.800 -0.259 0.000 2.155 149 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 149 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 149 G C 0.693 175.567 174.900 -0.044 0.000 0.983 149 G CA 0.960 45.998 45.100 -0.104 0.000 0.676 149 G HN 0.773 nan 8.290 nan 0.000 0.528 150 I N -3.598 116.929 120.570 -0.071 0.000 4.338 150 I HA 0.545 4.715 4.170 0.000 0.000 0.329 150 I C 1.722 177.838 176.117 -0.001 0.000 1.378 150 I CA 0.317 61.605 61.300 -0.020 0.000 1.170 150 I CB 0.088 38.072 38.000 -0.028 0.000 1.206 150 I HN 0.750 nan 8.210 nan 0.000 0.432 151 G N 2.284 111.074 108.800 -0.018 0.000 2.700 151 G HA2 -0.422 3.539 3.960 0.000 0.000 0.350 151 G HA3 -0.422 3.539 3.960 0.000 0.000 0.350 151 G C 1.000 175.885 174.900 -0.025 0.000 1.250 151 G CA 1.298 46.418 45.100 0.034 0.000 0.978 151 G HN 0.466 nan 8.290 nan 0.000 0.551 152 C N 1.349 120.700 119.300 0.086 0.000 2.422 152 C HA 0.148 4.608 4.460 0.000 0.000 0.279 152 C C 3.164 178.008 174.990 -0.244 0.000 1.305 152 C CA 2.080 61.057 59.018 -0.069 0.000 1.757 152 C CB -1.325 26.504 27.740 0.147 0.000 1.962 152 C HN 0.939 nan 8.230 nan 0.000 0.499 153 S N 0.431 116.064 115.700 -0.112 0.000 2.710 153 S HA 0.166 4.636 4.470 0.000 0.000 0.224 153 S C 1.554 176.060 174.600 -0.157 0.000 0.948 153 S CA 0.650 58.770 58.200 -0.134 0.000 0.949 153 S CB -0.287 62.879 63.200 -0.057 0.000 0.778 153 S HN 0.604 nan 8.310 nan 0.000 0.498 154 G N 2.147 110.838 108.800 -0.183 0.000 2.402 154 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 154 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 154 G C 1.328 176.095 174.900 -0.221 0.000 1.162 154 G CA 0.440 45.439 45.100 -0.168 0.000 0.777 154 G HN 0.601 nan 8.290 nan 0.000 0.539 155 G N 0.848 109.429 108.800 -0.365 0.000 2.491 155 G HA2 -0.179 3.782 3.960 0.000 0.000 0.218 155 G HA3 -0.179 3.782 3.960 0.000 0.000 0.218 155 G C 1.654 176.319 174.900 -0.393 0.000 1.180 155 G CA 0.967 45.671 45.100 -0.660 0.000 0.774 155 G HN 0.313 nan 8.290 nan 0.000 0.562 156 L N 1.098 122.179 121.223 -0.237 0.000 2.240 156 L HA 0.281 4.621 4.340 0.000 0.000 0.211 156 L C 3.149 179.970 176.870 -0.083 0.000 1.106 156 L CA 1.246 56.035 54.840 -0.086 0.000 0.793 156 L CB -0.817 41.192 42.059 -0.084 0.000 0.927 156 L HN 0.297 nan 8.230 nan 0.000 0.446 157 A N -0.701 122.058 122.820 -0.102 0.000 1.873 157 A HA -0.104 4.216 4.320 0.000 0.000 0.215 157 A C 2.480 180.011 177.584 -0.090 0.000 1.186 157 A CA 1.581 53.563 52.037 -0.091 0.000 0.616 157 A CB -0.806 18.149 19.000 -0.074 0.000 0.823 157 A HN 0.366 nan 8.150 nan 0.000 0.442 158 A N -0.420 122.364 122.820 -0.061 0.000 1.933 158 A HA -0.057 4.263 4.320 0.000 0.000 0.218 158 A C 2.195 179.764 177.584 -0.025 0.000 1.175 158 A CA 1.445 53.467 52.037 -0.024 0.000 0.628 158 A CB -0.571 18.444 19.000 0.024 0.000 0.814 158 A HN 0.498 nan 8.150 nan 0.000 0.444 159 L N -1.002 120.237 121.223 0.028 0.000 1.994 159 L HA -0.200 4.140 4.340 0.000 0.000 0.208 159 L C 2.846 179.560 176.870 -0.261 0.000 1.071 159 L CA 1.989 56.806 54.840 -0.037 0.000 0.745 159 L CB -0.418 41.674 42.059 0.055 0.000 0.892 159 L HN 0.491 nan 8.230 nan 0.000 0.431 160 R N -0.971 119.332 120.500 -0.329 0.000 2.091 160 R HA -0.177 4.163 4.340 0.000 0.000 0.238 160 R C 2.096 178.075 176.300 -0.534 0.000 1.136 160 R CA 2.159 57.880 56.100 -0.630 0.000 0.959 160 R CB -0.221 29.801 30.300 -0.463 0.000 0.856 160 R HN 0.342 nan 8.270 nan 0.000 0.437 161 T N 0.501 114.881 114.554 -0.289 0.000 2.737 161 T HA -0.091 4.259 4.350 0.000 0.000 0.265 161 T C 1.788 176.363 174.700 -0.209 0.000 1.038 161 T CA 1.330 63.312 62.100 -0.197 0.000 1.144 161 T CB -0.291 68.511 68.868 -0.111 0.000 0.866 161 T HN 0.447 nan 8.240 nan 0.000 0.434 162 A N 1.478 124.173 122.820 -0.207 0.000 1.940 162 A HA 0.050 4.370 4.320 0.000 0.000 0.219 162 A C 2.609 180.026 177.584 -0.279 0.000 1.176 162 A CA 1.981 53.884 52.037 -0.224 0.000 0.631 162 A CB -1.093 17.803 19.000 -0.174 0.000 0.814 162 A HN 0.518 nan 8.150 nan 0.000 0.446 163 A N 0.403 122.995 122.820 -0.381 0.000 1.858 163 A HA -0.226 4.094 4.320 0.000 0.000 0.216 163 A C 1.948 179.378 177.584 -0.256 0.000 1.190 163 A CA 1.867 53.639 52.037 -0.441 0.000 0.617 163 A CB -0.686 17.664 19.000 -1.085 0.000 0.827 163 A HN 0.549 nan 8.150 nan 0.000 0.443 164 N N 0.222 118.771 118.700 -0.251 0.000 2.104 164 N HA -0.116 4.624 4.740 0.000 0.000 0.190 164 N C 1.689 177.155 175.510 -0.072 0.000 1.024 164 N CA 1.398 54.406 53.050 -0.070 0.000 0.853 164 N CB -0.556 37.901 38.487 -0.050 0.000 1.008 164 N HN 0.511 nan 8.380 nan 0.000 0.424 165 L N 0.140 121.271 121.223 -0.153 0.000 2.017 165 L HA -0.183 4.157 4.340 0.000 0.000 0.208 165 L C 2.453 179.165 176.870 -0.263 0.000 1.073 165 L CA 0.898 55.611 54.840 -0.212 0.000 0.745 165 L CB -0.527 41.322 42.059 -0.349 0.000 0.894 165 L HN 0.225 nan 8.230 nan 0.000 0.432 166 C N 0.052 119.188 119.300 -0.273 0.000 2.401 166 C HA -0.210 4.251 4.460 0.000 0.000 0.276 166 C C 2.758 177.733 174.990 -0.026 0.000 1.233 166 C CA 0.855 59.765 59.018 -0.179 0.000 1.753 166 C CB -0.865 26.795 27.740 -0.133 0.000 2.029 166 C HN 0.426 nan 8.230 nan 0.000 0.478 167 L N 0.273 121.500 121.223 0.007 0.000 2.156 167 L HA 0.025 4.365 4.340 0.000 0.000 0.208 167 L C 2.789 179.704 176.870 0.075 0.000 1.095 167 L CA 1.419 56.296 54.840 0.060 0.000 0.770 167 L CB -1.058 41.055 42.059 0.090 0.000 0.914 167 L HN 0.489 nan 8.230 nan 0.000 0.439 168 G N -1.001 107.846 108.800 0.078 0.000 2.442 168 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 168 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 168 G C 1.266 176.249 174.900 0.138 0.000 1.141 168 G CA 0.781 45.943 45.100 0.103 0.000 0.763 168 G HN 0.344 nan 8.290 nan 0.000 0.554 169 H N -0.114 118.977 119.070 0.035 0.000 2.363 169 H HA 0.050 4.606 4.556 0.000 0.000 0.301 169 H C 2.964 178.313 175.328 0.035 0.000 1.074 169 H CA 1.683 57.765 56.048 0.058 0.000 1.354 169 H CB -0.306 29.512 29.762 0.095 0.000 1.397 169 H HN 0.238 nan 8.280 nan 0.000 0.516 170 T N 0.079 114.716 114.554 0.139 0.000 2.699 170 T HA -0.236 4.115 4.350 0.000 0.000 0.268 170 T C 2.233 176.959 174.700 0.044 0.000 1.036 170 T CA 1.384 63.529 62.100 0.075 0.000 1.147 170 T CB -0.602 68.304 68.868 0.064 0.000 0.862 170 T HN 0.502 nan 8.240 nan 0.000 0.446 171 A N 1.276 124.120 122.820 0.041 0.000 2.024 171 A HA -0.097 4.224 4.320 0.000 0.000 0.220 171 A C 2.157 179.743 177.584 0.003 0.000 1.164 171 A CA 1.245 53.295 52.037 0.023 0.000 0.643 171 A CB -0.321 18.695 19.000 0.026 0.000 0.806 171 A HN 0.452 nan 8.150 nan 0.000 0.451 172 R N -1.685 118.806 120.500 -0.014 0.000 2.427 172 R HA 0.263 4.603 4.340 0.000 0.000 0.262 172 R C 1.087 177.360 176.300 -0.044 0.000 0.943 172 R CA 0.443 56.515 56.100 -0.047 0.000 1.081 172 R CB 0.088 30.323 30.300 -0.107 0.000 1.166 172 R HN 0.622 nan 8.270 nan 0.000 0.534 173 G N 1.983 110.775 108.800 -0.013 0.000 2.155 173 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 173 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 173 G C -0.060 174.843 174.900 0.006 0.000 0.983 173 G CA 0.369 45.469 45.100 -0.001 0.000 0.676 173 G HN 0.267 nan 8.290 nan 0.000 0.528 174 K N 0.617 121.021 120.400 0.006 0.000 2.098 174 K HA 0.512 4.832 4.320 0.000 0.000 0.258 174 K C -2.510 174.185 176.600 0.159 0.000 0.973 174 K CA -2.107 54.212 56.287 0.053 0.000 0.898 174 K CB 1.517 33.986 32.500 -0.052 0.000 1.057 174 K HN -0.012 nan 8.250 nan 0.000 0.447 175 P HA 0.091 nan 4.420 nan 0.000 0.272 175 P C -1.486 175.928 177.300 0.190 0.000 1.223 175 P CA -0.320 62.860 63.100 0.133 0.000 0.784 175 P CB 0.886 32.635 31.700 0.081 0.000 0.923 176 A N 2.712 125.579 122.820 0.080 0.000 2.398 176 A HA 0.711 5.031 4.320 0.000 0.000 0.301 176 A C -0.822 176.746 177.584 -0.026 0.000 1.041 176 A CA -0.589 51.439 52.037 -0.015 0.000 0.711 176 A CB 1.303 20.234 19.000 -0.114 0.000 1.240 176 A HN 0.347 nan 8.150 nan 0.000 0.420 177 R N 2.656 123.149 120.500 -0.012 0.000 2.521 177 R HA 0.424 4.764 4.340 0.000 0.000 0.295 177 R C -1.547 174.743 176.300 -0.017 0.000 1.183 177 R CA -0.176 55.910 56.100 -0.024 0.000 0.957 177 R CB 0.997 31.288 30.300 -0.015 0.000 1.171 177 R HN 0.703 nan 8.270 nan 0.000 0.494 178 I N 3.625 124.163 120.570 -0.054 0.000 2.378 178 I HA 0.239 4.409 4.170 0.000 0.000 0.291 178 I C 0.008 176.094 176.117 -0.051 0.000 0.992 178 I CA -1.245 60.027 61.300 -0.048 0.000 1.154 178 I CB 1.767 39.691 38.000 -0.127 0.000 1.315 178 I HN 0.222 nan 8.210 nan 0.000 0.448 179 L N 9.088 130.294 121.223 -0.028 0.000 2.315 179 L HA 0.375 4.715 4.340 0.000 0.000 0.283 179 L C -0.521 176.342 176.870 -0.013 0.000 1.089 179 L CA 0.071 54.894 54.840 -0.028 0.000 0.833 179 L CB 0.897 42.944 42.059 -0.021 0.000 1.170 179 L HN 0.308 nan 8.230 nan 0.000 0.442 180 V N 6.996 126.903 119.914 -0.011 0.000 2.370 180 V HA 0.489 4.609 4.120 0.000 0.000 0.283 180 V C -0.163 176.030 176.094 0.165 0.000 1.023 180 V CA -0.632 61.708 62.300 0.065 0.000 0.857 180 V CB 1.305 33.159 31.823 0.052 0.000 0.985 180 V HN 0.707 nan 8.190 nan 0.000 0.443 181 L N 4.443 125.770 121.223 0.173 0.000 2.431 181 L HA 0.935 5.275 4.340 0.000 0.000 0.266 181 L C -0.757 176.208 176.870 0.159 0.000 0.978 181 L CA -0.431 54.511 54.840 0.170 0.000 0.822 181 L CB 2.149 44.274 42.059 0.110 0.000 1.310 181 L HN 0.753 nan 8.230 nan 0.000 0.409 182 A N 6.125 129.015 122.820 0.118 0.000 2.353 182 A HA 0.684 5.004 4.320 0.000 0.000 0.299 182 A C -1.825 175.761 177.584 0.004 0.000 1.089 182 A CA -0.483 51.569 52.037 0.026 0.000 0.736 182 A CB 1.538 20.454 19.000 -0.141 0.000 1.195 182 A HN 0.708 nan 8.150 nan 0.000 0.447 183 L N 1.808 123.032 121.223 0.001 0.000 2.409 183 L HA 0.755 5.095 4.340 0.000 0.000 0.272 183 L C -1.176 175.608 176.870 -0.143 0.000 0.980 183 L CA -0.428 54.336 54.840 -0.127 0.000 0.826 183 L CB 2.074 43.990 42.059 -0.239 0.000 1.268 183 L HN 0.881 nan 8.230 nan 0.000 0.407 184 E N 2.650 122.755 120.200 -0.159 0.000 2.278 184 E HA 0.467 4.817 4.350 0.000 0.000 0.272 184 E C -1.630 174.902 176.600 -0.113 0.000 0.890 184 E CA -0.323 56.008 56.400 -0.115 0.000 0.770 184 E CB 2.538 32.151 29.700 -0.145 0.000 1.212 184 E HN 0.249 nan 8.360 nan 0.000 0.415 185 V N 3.842 123.732 119.914 -0.040 0.000 2.357 185 V HA 0.262 4.383 4.120 0.000 0.000 0.281 185 V C 0.445 176.524 176.094 -0.024 0.000 1.015 185 V CA -0.059 62.211 62.300 -0.050 0.000 0.827 185 V CB 1.216 32.993 31.823 -0.077 0.000 1.018 185 V HN 0.840 nan 8.190 nan 0.000 0.432 186 S N 1.210 116.892 115.700 -0.031 0.000 2.520 186 S HA -0.064 4.407 4.470 0.000 0.000 0.219 186 S C 1.808 176.426 174.600 0.030 0.000 1.028 186 S CA 0.536 58.712 58.200 -0.041 0.000 0.921 186 S CB 0.256 63.401 63.200 -0.093 0.000 0.844 186 S HN 0.763 nan 8.310 nan 0.000 0.495 187 T N 1.326 115.902 114.554 0.037 0.000 2.915 187 T HA -0.130 4.220 4.350 0.000 0.000 0.269 187 T C 1.987 176.694 174.700 0.012 0.000 1.071 187 T CA 1.791 63.915 62.100 0.040 0.000 1.132 187 T CB -1.510 67.375 68.868 0.029 0.000 0.878 187 T HN 0.582 nan 8.240 nan 0.000 0.479 188 T N -0.350 114.197 114.554 -0.011 0.000 3.025 188 T HA 0.106 4.457 4.350 0.000 0.000 0.270 188 T C 1.604 176.314 174.700 0.017 0.000 1.126 188 T CA 0.598 62.686 62.100 -0.020 0.000 1.105 188 T CB -0.688 68.162 68.868 -0.030 0.000 0.884 188 T HN 0.377 nan 8.240 nan 0.000 0.522 189 M N 0.528 120.153 119.600 0.041 0.000 2.494 189 M HA 0.288 4.768 4.480 0.000 0.000 0.232 189 M C 2.019 178.354 176.300 0.059 0.000 1.137 189 M CA -0.120 55.215 55.300 0.059 0.000 1.012 189 M CB 0.141 32.791 32.600 0.085 0.000 1.567 189 M HN 0.176 nan 8.290 nan 0.000 0.486 190 V N 0.700 120.644 119.914 0.049 0.000 2.380 190 V HA -0.285 3.835 4.120 0.000 0.000 0.251 190 V C 2.362 178.483 176.094 0.046 0.000 1.063 190 V CA 1.988 64.321 62.300 0.054 0.000 1.055 190 V CB -0.332 31.522 31.823 0.051 0.000 0.657 190 V HN 0.472 nan 8.190 nan 0.000 0.455 191 R N -0.532 119.979 120.500 0.019 0.000 2.093 191 R HA -0.007 4.333 4.340 0.000 0.000 0.224 191 R C 2.607 178.925 176.300 0.030 0.000 1.101 191 R CA 1.417 57.520 56.100 0.005 0.000 0.979 191 R CB -1.100 29.145 30.300 -0.093 0.000 0.877 191 R HN 0.591 nan 8.270 nan 0.000 0.441 192 S N 1.034 116.749 115.700 0.025 0.000 2.359 192 S HA -0.142 4.328 4.470 0.000 0.000 0.224 192 S C 1.705 176.327 174.600 0.037 0.000 1.035 192 S CA 1.221 59.440 58.200 0.031 0.000 1.018 192 S CB 0.072 63.295 63.200 0.039 0.000 0.876 192 S HN 0.228 nan 8.310 nan 0.000 0.448 193 E N 0.467 120.696 120.200 0.049 0.000 2.072 193 E HA -0.059 4.291 4.350 0.000 0.000 0.191 193 E C 2.099 178.697 176.600 -0.004 0.000 0.985 193 E CA 0.636 57.064 56.400 0.046 0.000 0.801 193 E CB -0.458 29.290 29.700 0.080 0.000 0.750 193 E HN 0.372 nan 8.360 nan 0.000 0.452 194 L N 1.550 122.762 121.223 -0.018 0.000 2.083 194 L HA -0.173 4.168 4.340 0.000 0.000 0.209 194 L C 2.321 178.999 176.870 -0.319 0.000 1.083 194 L CA 1.674 56.438 54.840 -0.127 0.000 0.752 194 L CB -0.625 41.425 42.059 -0.016 0.000 0.899 194 L HN 0.167 nan 8.230 nan 0.000 0.433 195 E N -1.473 118.654 120.200 -0.122 0.000 2.072 195 E HA -0.160 4.190 4.350 0.000 0.000 0.190 195 E C 2.127 178.694 176.600 -0.054 0.000 0.982 195 E CA 1.161 57.534 56.400 -0.045 0.000 0.803 195 E CB 0.112 29.872 29.700 0.100 0.000 0.755 195 E HN 0.421 nan 8.360 nan 0.000 0.453 196 S N 0.626 116.308 115.700 -0.031 0.000 2.356 196 S HA -0.153 4.317 4.470 0.000 0.000 0.223 196 S C 1.939 176.519 174.600 -0.034 0.000 1.032 196 S CA 1.231 59.422 58.200 -0.014 0.000 1.005 196 S CB -0.283 62.922 63.200 0.010 0.000 0.867 196 S HN 0.289 nan 8.310 nan 0.000 0.449 197 I N 1.522 122.056 120.570 -0.059 0.000 2.194 197 I HA -0.281 3.889 4.170 0.000 0.000 0.246 197 I C 2.328 178.403 176.117 -0.071 0.000 1.093 197 I CA 1.730 62.993 61.300 -0.061 0.000 1.355 197 I CB -0.382 37.572 38.000 -0.077 0.000 1.046 197 I HN 0.301 nan 8.210 nan 0.000 0.413 198 D N 0.462 120.785 120.400 -0.127 0.000 2.084 198 D HA -0.122 4.518 4.640 0.000 0.000 0.199 198 D C 2.221 178.511 176.300 -0.016 0.000 0.981 198 D CA 1.462 55.412 54.000 -0.083 0.000 0.841 198 D CB -0.054 40.667 40.800 -0.131 0.000 0.997 198 D HN 0.243 nan 8.370 nan 0.000 0.454 199 A N 0.171 122.988 122.820 -0.004 0.000 1.908 199 A HA -0.117 4.203 4.320 0.000 0.000 0.218 199 A C 2.087 179.678 177.584 0.011 0.000 1.181 199 A CA 1.100 53.148 52.037 0.018 0.000 0.627 199 A CB -0.593 18.422 19.000 0.025 0.000 0.818 199 A HN 0.396 nan 8.150 nan 0.000 0.445 200 L N -1.693 119.532 121.223 0.003 0.000 2.477 200 L HA 0.070 4.410 4.340 0.000 0.000 0.220 200 L C 0.166 177.038 176.870 0.004 0.000 1.106 200 L CA 0.688 55.531 54.840 0.005 0.000 0.851 200 L CB -0.979 41.083 42.059 0.006 0.000 0.994 200 L HN 0.481 nan 8.230 nan 0.000 0.462 201 Q N 1.360 121.160 119.800 -0.001 0.000 2.447 201 Q HA -0.213 4.127 4.340 0.000 0.000 0.348 201 Q C -0.129 175.873 176.000 0.004 0.000 1.421 201 Q CA 0.857 56.660 55.803 0.001 0.000 0.978 201 Q CB -1.009 27.732 28.738 0.006 0.000 1.191 201 Q HN 0.359 nan 8.270 nan 0.000 0.371 202 E N -1.336 118.865 120.200 0.002 0.000 2.393 202 E HA 0.436 4.787 4.350 0.000 0.000 0.273 202 E C 0.683 177.287 176.600 0.008 0.000 0.918 202 E CA -0.379 56.026 56.400 0.008 0.000 0.773 202 E CB 1.216 30.922 29.700 0.011 0.000 1.275 202 E HN 0.053 nan 8.360 nan 0.000 0.451 203 T N 1.877 116.438 114.554 0.012 0.000 2.474 203 T HA -0.132 4.218 4.350 0.000 0.000 0.254 203 T C -0.368 174.341 174.700 0.015 0.000 1.191 203 T CA 1.552 63.660 62.100 0.014 0.000 1.231 203 T CB -0.251 68.629 68.868 0.020 0.000 0.865 203 T HN 0.485 nan 8.240 nan 0.000 0.398 204 R N 0.660 121.174 120.500 0.024 0.000 2.022 204 R HA -0.128 4.213 4.340 0.000 0.000 0.372 204 R C 0.677 176.999 176.300 0.037 0.000 1.161 204 R CA 0.454 56.576 56.100 0.037 0.000 0.928 204 R CB -1.734 28.588 30.300 0.037 0.000 2.817 204 R HN 0.709 nan 8.270 nan 0.000 0.489 205 I N -1.611 118.983 120.570 0.039 0.000 3.783 205 I HA 0.159 4.329 4.170 0.000 0.000 0.310 205 I C 1.872 178.001 176.117 0.020 0.000 1.274 205 I CA 0.733 62.044 61.300 0.018 0.000 1.294 205 I CB 0.245 38.247 38.000 0.003 0.000 1.051 205 I HN 0.490 nan 8.210 nan 0.000 0.435 206 G N 2.487 111.344 108.800 0.095 0.000 2.556 206 G HA2 -0.344 3.616 3.960 0.000 0.000 0.220 206 G HA3 -0.344 3.616 3.960 0.000 0.000 0.220 206 G C 1.475 176.489 174.900 0.189 0.000 1.156 206 G CA 1.466 46.692 45.100 0.210 0.000 0.766 206 G HN 0.423 nan 8.290 nan 0.000 0.583 207 I N 1.628 122.290 120.570 0.154 0.000 2.700 207 I HA 0.033 4.203 4.170 0.000 0.000 0.261 207 I C 2.724 178.871 176.117 0.050 0.000 1.219 207 I CA 0.827 62.199 61.300 0.120 0.000 1.463 207 I CB -0.150 37.900 38.000 0.083 0.000 1.092 207 I HN 0.191 nan 8.210 nan 0.000 0.452 208 A N -1.055 121.764 122.820 -0.002 0.000 2.178 208 A HA 0.164 4.484 4.320 0.000 0.000 0.211 208 A C 2.007 179.534 177.584 -0.096 0.000 1.157 208 A CA 0.649 52.658 52.037 -0.047 0.000 0.780 208 A CB -0.233 18.734 19.000 -0.055 0.000 0.828 208 A HN 0.434 nan 8.150 nan 0.000 0.476 209 L N -2.526 118.601 121.223 -0.159 0.000 2.433 209 L HA 0.333 4.673 4.340 0.000 0.000 0.200 209 L C 0.191 176.912 176.870 -0.248 0.000 1.059 209 L CA -0.242 54.422 54.840 -0.293 0.000 0.835 209 L CB -0.476 41.278 42.059 -0.509 0.000 1.076 209 L HN 0.171 nan 8.230 nan 0.000 0.481 210 F N 1.507 121.492 119.950 0.059 0.000 2.450 210 F HA 0.320 4.848 4.527 0.001 0.000 0.339 210 F C 0.903 176.730 175.800 0.046 0.000 1.146 210 F CA -0.372 57.668 58.000 0.067 0.000 1.267 210 F CB 0.896 39.942 39.000 0.077 0.000 1.178 210 F HN 0.041 nan 8.300 nan 0.000 0.585 211 S N -0.245 115.630 115.700 0.292 0.000 2.688 211 S HA 0.617 5.088 4.470 0.000 0.000 0.275 211 S C -1.940 172.751 174.600 0.152 0.000 1.175 211 S CA -1.184 57.127 58.200 0.185 0.000 0.818 211 S CB 2.121 65.426 63.200 0.176 0.000 1.157 211 S HN 0.361 nan 8.310 nan 0.000 0.482 212 D N 0.435 120.916 120.400 0.136 0.000 2.278 212 D HA 0.703 5.343 4.640 0.000 0.000 0.245 212 D C -0.662 175.686 176.300 0.080 0.000 1.052 212 D CA -0.107 53.933 54.000 0.066 0.000 0.834 212 D CB 1.347 42.166 40.800 0.032 0.000 1.194 212 D HN 0.793 nan 8.370 nan 0.000 0.481 213 C N 1.502 120.768 119.300 -0.057 0.000 3.292 213 C HA 0.818 5.279 4.460 0.000 0.000 0.338 213 C C -1.716 173.128 174.990 -0.242 0.000 1.323 213 C CA -0.308 58.569 59.018 -0.234 0.000 1.232 213 C CB 1.027 28.529 27.740 -0.397 0.000 1.517 213 C HN 0.740 nan 8.230 nan 0.000 0.470 214 A N 2.592 125.235 122.820 -0.294 0.000 2.374 214 A HA 0.936 5.256 4.320 0.000 0.000 0.305 214 A C -0.487 176.997 177.584 -0.168 0.000 1.053 214 A CA 0.274 52.200 52.037 -0.184 0.000 0.726 214 A CB 1.453 20.370 19.000 -0.138 0.000 1.229 214 A HN 2.095 nan 8.150 nan 0.000 0.431 215 S N 0.648 116.312 115.700 -0.060 0.000 2.569 215 S HA 0.945 5.415 4.470 0.000 0.000 0.280 215 S C -0.473 174.234 174.600 0.179 0.000 1.111 215 S CA -0.100 58.122 58.200 0.036 0.000 0.887 215 S CB 1.819 65.061 63.200 0.070 0.000 1.095 215 S HN 2.299 nan 8.310 nan 0.000 0.476 216 A N 0.914 123.828 122.820 0.156 0.000 2.566 216 A HA 0.949 5.269 4.320 0.000 0.000 0.292 216 A C -1.316 176.220 177.584 -0.079 0.000 1.112 216 A CA -0.899 51.198 52.037 0.099 0.000 0.707 216 A CB 1.734 20.754 19.000 0.033 0.000 1.302 216 A HN 1.358 nan 8.150 nan 0.000 0.409 217 V N 1.308 121.106 119.914 -0.195 0.000 3.048 217 V HA 0.394 4.515 4.120 0.000 0.000 0.303 217 V C -1.470 174.506 176.094 -0.196 0.000 1.214 217 V CA -0.512 61.593 62.300 -0.325 0.000 0.984 217 V CB 2.108 33.459 31.823 -0.787 0.000 1.054 217 V HN 0.739 nan 8.190 nan 0.000 0.430 218 I N 4.745 125.225 120.570 -0.150 0.000 2.328 218 I HA 0.389 4.560 4.170 0.000 0.000 0.287 218 I C -0.387 175.666 176.117 -0.108 0.000 1.012 218 I CA -0.415 60.821 61.300 -0.106 0.000 1.195 218 I CB 1.250 39.206 38.000 -0.073 0.000 1.350 218 I HN 0.380 nan 8.210 nan 0.000 0.464 219 L N 6.221 127.376 121.223 -0.113 0.000 2.275 219 L HA 0.455 4.796 4.340 0.000 0.000 0.288 219 L C 0.171 176.990 176.870 -0.085 0.000 1.046 219 L CA 0.422 55.199 54.840 -0.105 0.000 0.805 219 L CB 1.474 43.454 42.059 -0.132 0.000 1.193 219 L HN 0.604 nan 8.230 nan 0.000 0.426 220 S N 2.909 118.573 115.700 -0.060 0.000 2.503 220 S HA 0.402 4.872 4.470 0.000 0.000 0.301 220 S C 0.609 175.192 174.600 -0.028 0.000 1.087 220 S CA -0.659 57.516 58.200 -0.042 0.000 1.042 220 S CB 0.856 64.038 63.200 -0.030 0.000 1.043 220 S HN 0.807 nan 8.310 nan 0.000 0.489 221 N N 3.196 121.884 118.700 -0.019 0.000 2.336 221 N HA 0.163 4.904 4.740 0.000 0.000 0.189 221 N C 1.267 176.787 175.510 0.017 0.000 1.113 221 N CA 1.056 54.108 53.050 0.004 0.000 0.858 221 N CB -0.142 38.354 38.487 0.015 0.000 0.970 221 N HN 1.053 nan 8.380 nan 0.000 0.471 222 G N 0.529 109.335 108.800 0.010 0.000 2.347 222 G HA2 -0.269 3.691 3.960 0.000 0.000 0.247 222 G HA3 -0.269 3.691 3.960 0.000 0.000 0.247 222 G C 0.067 174.976 174.900 0.016 0.000 1.037 222 G CA 0.320 45.427 45.100 0.011 0.000 0.622 222 G HN 0.315 nan 8.290 nan 0.000 0.521 223 I N 2.164 122.750 120.570 0.026 0.000 2.752 223 I HA 0.347 4.517 4.170 0.000 0.000 0.289 223 I C 1.898 178.031 176.117 0.027 0.000 1.197 223 I CA 1.945 63.263 61.300 0.030 0.000 1.432 223 I CB -0.296 37.730 38.000 0.043 0.000 1.359 223 I HN 1.447 nan 8.210 nan 0.000 0.571 224 G N 4.923 113.735 108.800 0.020 0.000 2.162 224 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 224 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 224 G C 0.185 175.090 174.900 0.009 0.000 0.976 224 G CA 0.282 45.391 45.100 0.015 0.000 0.655 224 G HN 0.650 nan 8.290 nan 0.000 0.533 225 E N 0.705 120.910 120.200 0.008 0.000 2.197 225 E HA 0.714 5.064 4.350 0.000 0.000 0.281 225 E C 0.735 177.336 176.600 0.001 0.000 0.995 225 E CA 0.270 56.671 56.400 0.002 0.000 0.808 225 E CB 0.893 30.593 29.700 -0.000 0.000 1.093 225 E HN 0.962 nan 8.360 nan 0.000 0.394 226 A N 5.378 128.196 122.820 -0.002 0.000 2.555 226 A HA 0.161 4.482 4.320 0.000 0.000 0.233 226 A C -1.576 176.005 177.584 -0.004 0.000 1.060 226 A CA -0.739 51.296 52.037 -0.003 0.000 0.759 226 A CB -0.149 18.848 19.000 -0.005 0.000 0.995 226 A HN 0.706 nan 8.150 nan 0.000 0.506 227 P HA -0.019 nan 4.420 nan 0.000 0.236 227 P C 1.457 178.753 177.300 -0.007 0.000 1.172 227 P CA 1.295 64.393 63.100 -0.004 0.000 0.759 227 P CB 0.092 31.791 31.700 -0.002 0.000 0.843 228 G N 1.850 110.645 108.800 -0.008 0.000 2.414 228 G HA2 -0.224 3.737 3.960 0.000 0.000 0.215 228 G HA3 -0.224 3.737 3.960 0.000 0.000 0.215 228 G C 0.235 175.125 174.900 -0.016 0.000 1.188 228 G CA 0.345 45.438 45.100 -0.012 0.000 0.783 228 G HN 0.412 nan 8.290 nan 0.000 0.537 229 K N 0.813 121.204 120.400 -0.016 0.000 4.789 229 K HA -0.168 4.152 4.320 0.000 0.000 0.290 229 K C -2.523 174.061 176.600 -0.027 0.000 0.798 229 K CA 0.409 56.685 56.287 -0.019 0.000 0.860 229 K CB -1.639 30.852 32.500 -0.015 0.000 1.852 229 K HN 0.342 nan 8.250 nan 0.000 0.413 230 P HA 0.309 nan 4.420 nan 0.000 0.276 230 P C -0.796 176.472 177.300 -0.053 0.000 1.235 230 P CA -0.188 62.886 63.100 -0.043 0.000 0.772 230 P CB 1.761 33.437 31.700 -0.041 0.000 0.871 231 A N 2.896 125.675 122.820 -0.068 0.000 2.530 231 A HA 0.637 4.957 4.320 0.000 0.000 0.288 231 A C 0.644 178.146 177.584 -0.137 0.000 1.172 231 A CA -0.632 51.355 52.037 -0.083 0.000 0.733 231 A CB 0.834 19.799 19.000 -0.058 0.000 1.320 231 A HN 0.316 nan 8.150 nan 0.000 0.419 232 I N -1.622 118.837 120.570 -0.186 0.000 2.899 232 I HA 0.184 4.354 4.170 0.000 0.000 0.257 232 I C -0.078 175.715 176.117 -0.541 0.000 1.115 232 I CA 1.140 62.207 61.300 -0.388 0.000 1.451 232 I CB -1.010 36.728 38.000 -0.435 0.000 1.251 232 I HN 0.586 nan 8.210 nan 0.000 0.456 233 Y N 0.947 121.211 120.300 -0.060 0.000 2.442 233 Y HA 0.428 4.978 4.550 0.000 0.000 0.344 233 Y C -0.545 175.323 175.900 -0.052 0.000 0.976 233 Y CA -1.295 56.769 58.100 -0.060 0.000 1.040 233 Y CB 1.506 39.933 38.460 -0.054 0.000 1.228 233 Y HN -0.053 nan 8.280 nan 0.000 0.451 234 D N 2.353 122.820 120.400 0.113 0.000 2.210 234 D HA 0.295 4.935 4.640 0.000 0.000 0.249 234 D C -1.080 175.274 176.300 0.089 0.000 1.062 234 D CA -0.417 53.625 54.000 0.071 0.000 0.891 234 D CB 2.133 42.956 40.800 0.038 0.000 1.186 234 D HN 0.301 nan 8.370 nan 0.000 0.432 235 L N 2.671 123.948 121.223 0.090 0.000 2.272 235 L HA 0.257 4.598 4.340 0.000 0.000 0.289 235 L C 0.116 177.080 176.870 0.157 0.000 1.032 235 L CA -0.022 54.892 54.840 0.125 0.000 0.810 235 L CB 0.792 42.929 42.059 0.129 0.000 1.205 235 L HN 0.435 nan 8.230 nan 0.000 0.422 236 L N 4.034 125.330 121.223 0.122 0.000 2.467 236 L HA 0.544 4.885 4.340 0.000 0.000 0.213 236 L C 0.902 177.730 176.870 -0.071 0.000 1.053 236 L CA 0.444 55.310 54.840 0.044 0.000 0.847 236 L CB 0.223 42.305 42.059 0.038 0.000 1.075 236 L HN 0.769 nan 8.230 nan 0.000 0.479 237 G N -0.939 107.833 108.800 -0.048 0.000 2.559 237 G HA2 0.435 4.395 3.960 0.000 0.000 0.291 237 G HA3 0.435 4.395 3.960 0.000 0.000 0.291 237 G C -2.637 172.257 174.900 -0.010 0.000 1.424 237 G CA -0.439 44.466 45.100 -0.325 0.000 0.786 237 G HN 0.095 nan 8.290 nan 0.000 0.485 238 W N -0.234 121.019 121.300 -0.078 0.000 3.573 238 W HA 0.805 5.465 4.660 -0.000 0.000 0.306 238 W C -0.970 175.507 176.519 -0.069 0.000 1.227 238 W CA -1.108 56.190 57.345 -0.078 0.000 1.212 238 W CB 1.291 30.715 29.460 -0.060 0.000 1.331 238 W HN 0.456 nan 8.180 nan 0.000 0.524 239 E N 2.279 122.550 120.200 0.118 0.000 2.256 239 E HA 0.457 4.807 4.350 0.000 0.000 0.267 239 E C -1.107 175.551 176.600 0.095 0.000 0.892 239 E CA -1.109 55.334 56.400 0.071 0.000 0.775 239 E CB 2.448 32.148 29.700 0.001 0.000 1.207 239 E HN 0.653 nan 8.360 nan 0.000 0.420 240 N N 0.448 119.200 118.700 0.087 0.000 2.331 240 N HA 0.555 5.295 4.740 0.000 0.000 0.280 240 N C -1.107 174.435 175.510 0.054 0.000 1.155 240 N CA -0.863 52.224 53.050 0.062 0.000 0.822 240 N CB 2.715 41.243 38.487 0.068 0.000 1.619 240 N HN 0.322 nan 8.380 nan 0.000 0.476 241 R N 1.027 121.556 120.500 0.049 0.000 2.692 241 R HA 0.533 4.873 4.340 0.000 0.000 0.269 241 R C -1.813 174.523 176.300 0.059 0.000 1.030 241 R CA -0.834 55.298 56.100 0.054 0.000 0.882 241 R CB 1.828 32.164 30.300 0.060 0.000 1.250 241 R HN 0.559 nan 8.270 nan 0.000 0.465 242 V N 1.302 121.248 119.914 0.054 0.000 2.370 242 V HA 0.532 4.652 4.120 0.000 0.000 0.283 242 V C 0.333 176.460 176.094 0.054 0.000 1.023 242 V CA -0.832 61.500 62.300 0.054 0.000 0.857 242 V CB 1.192 33.041 31.823 0.043 0.000 0.985 242 V HN 0.612 nan 8.190 nan 0.000 0.443 243 I N 7.656 128.262 120.570 0.059 0.000 2.471 243 I HA 0.279 4.449 4.170 0.000 0.000 0.286 243 I C -1.732 174.404 176.117 0.030 0.000 1.079 243 I CA -1.489 59.839 61.300 0.047 0.000 1.398 243 I CB 1.304 39.331 38.000 0.045 0.000 1.403 243 I HN 0.506 nan 8.210 nan 0.000 0.530 244 P HA 0.005 nan 4.420 nan 0.000 0.268 244 P C -0.581 176.740 177.300 0.035 0.000 1.205 244 P CA 0.123 63.243 63.100 0.033 0.000 0.771 244 P CB 0.463 32.182 31.700 0.033 0.000 0.858 245 D N 0.700 121.130 120.400 0.051 0.000 2.723 245 D HA -0.127 4.513 4.640 0.000 0.000 0.236 245 D C 0.272 176.627 176.300 0.090 0.000 1.138 245 D CA 1.567 55.622 54.000 0.091 0.000 0.676 245 D CB -1.950 38.904 40.800 0.089 0.000 1.069 245 D HN 0.548 nan 8.370 nan 0.000 0.430 246 S N -2.521 113.175 115.700 -0.007 0.000 2.937 246 S HA 0.246 4.717 4.470 0.000 0.000 0.252 246 S C 1.220 175.690 174.600 -0.217 0.000 1.022 246 S CA -0.527 57.560 58.200 -0.189 0.000 1.079 246 S CB 0.682 63.806 63.200 -0.127 0.000 1.035 246 S HN 0.053 nan 8.310 nan 0.000 0.594 247 E N 2.428 122.596 120.200 -0.054 0.000 2.171 247 E HA -0.192 4.159 4.350 0.000 0.000 0.197 247 E C 1.717 178.301 176.600 -0.026 0.000 0.997 247 E CA 1.766 58.163 56.400 -0.004 0.000 0.810 247 E CB -0.380 29.367 29.700 0.077 0.000 0.738 247 E HN 0.892 nan 8.360 nan 0.000 0.467 248 H N -0.834 118.226 119.070 -0.016 0.000 2.539 248 H HA 0.171 4.727 4.556 0.000 0.000 0.267 248 H C 0.406 175.716 175.328 -0.030 0.000 0.982 248 H CA 0.553 56.589 56.048 -0.021 0.000 1.146 248 H CB 0.284 30.039 29.762 -0.012 0.000 1.382 248 H HN 0.150 nan 8.280 nan 0.000 0.577 249 D N 0.836 121.027 120.400 -0.349 0.000 2.262 249 D HA 0.150 4.791 4.640 0.000 0.000 0.212 249 D C 0.559 176.771 176.300 -0.147 0.000 0.964 249 D CA 0.312 54.169 54.000 -0.238 0.000 0.875 249 D CB 1.190 41.820 40.800 -0.284 0.000 0.996 249 D HN 0.262 nan 8.370 nan 0.000 0.497 250 L N 0.131 121.263 121.223 -0.152 0.000 2.386 250 L HA 0.633 4.973 4.340 0.000 0.000 0.271 250 L C 0.083 176.811 176.870 -0.237 0.000 0.993 250 L CA -0.545 54.189 54.840 -0.176 0.000 0.819 250 L CB 2.449 44.434 42.059 -0.124 0.000 1.294 250 L HN -0.015 nan 8.230 nan 0.000 0.414 251 G N 1.613 110.151 108.800 -0.437 0.000 2.451 251 G HA2 0.579 4.540 3.960 0.000 0.000 0.292 251 G HA3 0.579 4.540 3.960 0.000 0.000 0.292 251 G C -2.106 172.316 174.900 -0.798 0.000 1.427 251 G CA -0.482 44.337 45.100 -0.469 0.000 0.792 251 G HN 0.208 nan 8.290 nan 0.000 0.498 252 F N 0.825 120.794 119.950 0.032 0.000 2.671 252 F HA 0.400 4.927 4.527 -0.000 0.000 0.332 252 F C -0.829 175.088 175.800 0.195 0.000 1.189 252 F CA -0.991 57.055 58.000 0.076 0.000 0.988 252 F CB 2.345 41.315 39.000 -0.049 0.000 1.258 252 F HN 0.131 nan 8.300 nan 0.000 0.471 253 D N 2.012 122.605 120.400 0.321 0.000 2.210 253 D HA 0.237 4.878 4.640 0.000 0.000 0.249 253 D C -0.295 176.111 176.300 0.177 0.000 1.078 253 D CA -0.269 53.864 54.000 0.220 0.000 0.875 253 D CB 2.828 43.692 40.800 0.108 0.000 1.175 253 D HN 0.271 nan 8.370 nan 0.000 0.440 254 V N 1.926 121.870 119.914 0.050 0.000 2.637 254 V HA 0.093 4.213 4.120 0.000 0.000 0.296 254 V C -0.250 175.691 176.094 -0.255 0.000 1.046 254 V CA 0.601 62.714 62.300 -0.312 0.000 1.066 254 V CB 1.310 32.996 31.823 -0.228 0.000 0.968 254 V HN 0.532 nan 8.190 nan 0.000 0.483 255 D N 4.616 124.788 120.400 -0.381 0.000 2.596 255 D HA 0.526 5.166 4.640 0.000 0.000 0.234 255 D C -2.088 174.064 176.300 -0.247 0.000 1.181 255 D CA -1.303 52.563 54.000 -0.224 0.000 0.856 255 D CB 2.571 43.289 40.800 -0.136 0.000 1.498 255 D HN 0.215 nan 8.370 nan 0.000 0.446 256 P HA -0.084 nan 4.420 nan 0.000 0.218 256 P C 0.776 177.992 177.300 -0.140 0.000 1.146 256 P CA 1.422 64.439 63.100 -0.138 0.000 0.813 256 P CB -0.029 31.620 31.700 -0.086 0.000 0.778 257 M N -3.941 115.584 119.600 -0.124 0.000 2.655 257 M HA 0.529 5.009 4.480 0.000 0.000 0.311 257 M C 0.636 176.877 176.300 -0.097 0.000 1.229 257 M CA 0.148 55.395 55.300 -0.088 0.000 0.972 257 M CB 0.471 33.045 32.600 -0.043 0.000 1.366 257 M HN -0.023 nan 8.290 nan 0.000 0.500 258 G N 0.727 109.384 108.800 -0.238 0.000 2.637 258 G HA2 -0.118 3.842 3.960 0.000 0.000 0.211 258 G HA3 -0.118 3.842 3.960 0.000 0.000 0.211 258 G C -1.812 172.783 174.900 -0.508 0.000 1.213 258 G CA -0.651 44.260 45.100 -0.316 0.000 1.207 258 G HN 0.482 nan 8.290 nan 0.000 0.559 259 W N 1.320 122.611 121.300 -0.016 0.000 2.785 259 W HA 0.625 5.285 4.660 -0.000 0.000 0.333 259 W C -0.384 176.171 176.519 0.059 0.000 1.062 259 W CA -0.800 56.556 57.345 0.020 0.000 1.233 259 W CB 2.111 31.569 29.460 -0.003 0.000 1.413 259 W HN 0.220 nan 8.180 nan 0.000 0.489 260 K N 2.354 122.915 120.400 0.269 0.000 2.183 260 K HA 0.362 4.682 4.320 0.000 0.000 0.274 260 K C -0.149 176.588 176.600 0.229 0.000 1.009 260 K CA -0.757 55.648 56.287 0.196 0.000 0.888 260 K CB 2.246 34.811 32.500 0.107 0.000 1.078 260 K HN 0.168 nan 8.250 nan 0.000 0.459 261 V N 2.862 122.907 119.914 0.218 0.000 2.740 261 V HA 0.059 4.179 4.120 0.000 0.000 0.303 261 V C 0.307 176.425 176.094 0.040 0.000 1.054 261 V CA -0.317 62.081 62.300 0.164 0.000 1.106 261 V CB 1.144 33.126 31.823 0.265 0.000 0.957 261 V HN 0.371 nan 8.190 nan 0.000 0.486 262 V N 6.251 126.112 119.914 -0.088 0.000 2.483 262 V HA 0.461 4.581 4.120 0.000 0.000 0.297 262 V C -0.530 175.510 176.094 -0.089 0.000 1.027 262 V CA -0.451 61.808 62.300 -0.068 0.000 0.855 262 V CB 1.685 33.461 31.823 -0.078 0.000 0.995 262 V HN 0.579 nan 8.190 nan 0.000 0.424 263 L N 5.774 126.980 121.223 -0.029 0.000 2.490 263 L HA 0.394 4.734 4.340 0.000 0.000 0.261 263 L C 0.376 177.235 176.870 -0.018 0.000 1.232 263 L CA 0.162 54.989 54.840 -0.022 0.000 0.892 263 L CB 1.453 43.528 42.059 0.027 0.000 1.085 263 L HN 0.806 nan 8.230 nan 0.000 0.491 264 S N 3.581 119.261 115.700 -0.035 0.000 2.584 264 S HA 0.401 4.871 4.470 0.000 0.000 0.270 264 S C -1.309 173.272 174.600 -0.033 0.000 1.346 264 S CA -0.496 57.690 58.200 -0.024 0.000 1.018 264 S CB 0.832 64.013 63.200 -0.032 0.000 0.899 264 S HN 0.554 nan 8.310 nan 0.000 0.542 265 P HA -0.023 nan 4.420 nan 0.000 0.226 265 P C 1.037 178.310 177.300 -0.045 0.000 1.153 265 P CA 0.743 63.827 63.100 -0.028 0.000 0.777 265 P CB 0.036 31.728 31.700 -0.014 0.000 0.794 266 R N -0.320 120.151 120.500 -0.048 0.000 2.189 266 R HA -0.026 4.314 4.340 0.000 0.000 0.223 266 R C 2.187 178.427 176.300 -0.099 0.000 1.092 266 R CA 0.556 56.618 56.100 -0.064 0.000 0.989 266 R CB -0.708 29.557 30.300 -0.058 0.000 0.876 266 R HN 0.058 nan 8.270 nan 0.000 0.457 267 V N 2.002 121.851 119.914 -0.108 0.000 2.231 267 V HA -0.223 3.898 4.120 0.000 0.000 0.248 267 V C -0.827 175.149 176.094 -0.196 0.000 1.054 267 V CA 2.110 64.323 62.300 -0.144 0.000 1.015 267 V CB -1.194 30.560 31.823 -0.116 0.000 0.638 267 V HN 0.290 nan 8.190 nan 0.000 0.444 268 P HA -0.128 nan 4.420 nan 0.000 0.216 268 P C 1.888 179.069 177.300 -0.199 0.000 1.150 268 P CA 1.530 64.511 63.100 -0.199 0.000 0.843 268 P CB -0.150 31.470 31.700 -0.135 0.000 0.787 269 V N 0.109 119.936 119.914 -0.145 0.000 2.295 269 V HA -0.223 3.898 4.120 0.000 0.000 0.246 269 V C 2.825 178.841 176.094 -0.129 0.000 1.049 269 V CA 1.642 63.873 62.300 -0.116 0.000 1.024 269 V CB -1.263 30.512 31.823 -0.079 0.000 0.648 269 V HN 0.005 nan 8.190 nan 0.000 0.447 270 L N -0.106 121.029 121.223 -0.147 0.000 2.046 270 L HA -0.142 4.198 4.340 0.000 0.000 0.208 270 L C 2.751 179.505 176.870 -0.193 0.000 1.077 270 L CA 1.502 56.262 54.840 -0.133 0.000 0.747 270 L CB -0.854 41.133 42.059 -0.121 0.000 0.896 270 L HN 0.347 nan 8.230 nan 0.000 0.432 271 A N 0.196 122.768 122.820 -0.414 0.000 1.869 271 A HA -0.341 3.979 4.320 0.000 0.000 0.218 271 A C 2.359 179.757 177.584 -0.310 0.000 1.203 271 A CA 2.432 53.964 52.037 -0.843 0.000 0.638 271 A CB -0.686 17.507 19.000 -1.345 0.000 0.831 271 A HN 0.322 nan 8.150 nan 0.000 0.450 272 K N -0.825 119.445 120.400 -0.216 0.000 2.089 272 K HA -0.187 4.133 4.320 0.000 0.000 0.210 272 K C 2.031 178.616 176.600 -0.025 0.000 1.048 272 K CA 1.494 57.728 56.287 -0.089 0.000 0.926 272 K CB -0.314 32.127 32.500 -0.099 0.000 0.714 272 K HN 0.466 nan 8.250 nan 0.000 0.448 273 A N 0.102 122.903 122.820 -0.031 0.000 2.119 273 A HA -0.069 4.252 4.320 0.000 0.000 0.216 273 A C 1.900 179.513 177.584 0.050 0.000 1.152 273 A CA 1.531 53.569 52.037 0.003 0.000 0.708 273 A CB -0.257 18.736 19.000 -0.011 0.000 0.805 273 A HN 0.472 nan 8.150 nan 0.000 0.460 274 S N -0.526 115.230 115.700 0.093 0.000 2.486 274 S HA 0.086 4.556 4.470 0.000 0.000 0.220 274 S C 1.744 176.465 174.600 0.202 0.000 1.011 274 S CA 0.558 58.856 58.200 0.163 0.000 0.921 274 S CB -0.596 62.752 63.200 0.246 0.000 0.785 274 S HN 0.401 nan 8.310 nan 0.000 0.517 275 L N 1.289 122.642 121.223 0.217 0.000 1.963 275 L HA -0.221 4.119 4.340 0.000 0.000 0.220 275 L C 3.097 180.088 176.870 0.201 0.000 1.076 275 L CA 2.121 57.094 54.840 0.222 0.000 0.772 275 L CB -0.913 41.231 42.059 0.141 0.000 0.892 275 L HN 0.366 nan 8.230 nan 0.000 0.435 276 Q N 0.319 120.195 119.800 0.126 0.000 2.014 276 Q HA -0.180 4.160 4.340 0.000 0.000 0.207 276 Q C -0.448 175.671 176.000 0.198 0.000 0.993 276 Q CA 2.411 58.297 55.803 0.139 0.000 0.850 276 Q CB -1.517 27.265 28.738 0.072 0.000 0.916 276 Q HN 0.256 nan 8.270 nan 0.000 0.417 277 P HA -0.077 nan 4.420 nan 0.000 0.216 277 P C 1.055 178.432 177.300 0.128 0.000 1.153 277 P CA 2.135 65.307 63.100 0.121 0.000 0.848 277 P CB -0.296 31.458 31.700 0.089 0.000 0.787 278 T N -1.867 112.775 114.554 0.147 0.000 2.867 278 T HA -0.194 4.157 4.350 0.000 0.000 0.268 278 T C 1.677 176.454 174.700 0.129 0.000 1.057 278 T CA 1.015 63.187 62.100 0.120 0.000 1.136 278 T CB -1.167 67.772 68.868 0.119 0.000 0.874 278 T HN 0.125 nan 8.240 nan 0.000 0.466 279 Y N 2.282 122.632 120.300 0.083 0.000 2.181 279 Y HA 0.030 4.580 4.550 0.000 0.000 0.288 279 Y C 2.550 178.476 175.900 0.043 0.000 1.146 279 Y CA 0.881 59.029 58.100 0.079 0.000 1.164 279 Y CB -0.584 37.996 38.460 0.201 0.000 0.982 279 Y HN 0.186 nan 8.280 nan 0.000 0.515 280 A N 0.250 123.132 122.820 0.104 0.000 1.902 280 A HA -0.178 4.142 4.320 0.000 0.000 0.217 280 A C 1.926 179.461 177.584 -0.083 0.000 1.181 280 A CA 1.909 53.947 52.037 0.001 0.000 0.623 280 A CB -0.856 18.206 19.000 0.104 0.000 0.818 280 A HN 0.536 nan 8.150 nan 0.000 0.443 281 D N -0.353 120.021 120.400 -0.044 0.000 2.104 281 D HA -0.152 4.488 4.640 0.000 0.000 0.194 281 D C 1.880 178.105 176.300 -0.124 0.000 0.994 281 D CA 1.469 55.431 54.000 -0.063 0.000 0.830 281 D CB -0.482 40.301 40.800 -0.027 0.000 0.959 281 D HN 0.348 nan 8.370 nan 0.000 0.452 282 L N 0.388 121.513 121.223 -0.163 0.000 1.970 282 L HA -0.154 4.186 4.340 0.000 0.000 0.212 282 L C 2.233 178.934 176.870 -0.283 0.000 1.071 282 L CA 1.445 56.149 54.840 -0.226 0.000 0.751 282 L CB -0.786 41.124 42.059 -0.249 0.000 0.889 282 L HN -0.013 nan 8.230 nan 0.000 0.432 283 L N -0.376 120.607 121.223 -0.400 0.000 2.079 283 L HA -0.215 4.126 4.340 0.000 0.000 0.210 283 L C 2.797 179.552 176.870 -0.193 0.000 1.081 283 L CA 2.064 56.692 54.840 -0.352 0.000 0.752 283 L CB -0.772 40.995 42.059 -0.488 0.000 0.896 283 L HN 0.647 nan 8.230 nan 0.000 0.433 284 S N -2.104 113.502 115.700 -0.158 0.000 2.423 284 S HA -0.159 4.311 4.470 0.000 0.000 0.231 284 S C 2.008 176.548 174.600 -0.100 0.000 1.014 284 S CA 0.999 59.139 58.200 -0.100 0.000 0.965 284 S CB -0.889 62.266 63.200 -0.073 0.000 0.785 284 S HN 0.596 nan 8.310 nan 0.000 0.495 285 S N 1.054 116.676 115.700 -0.129 0.000 2.522 285 S HA 0.245 4.716 4.470 0.000 0.000 0.227 285 S C 1.411 175.930 174.600 -0.135 0.000 0.986 285 S CA 0.258 58.377 58.200 -0.135 0.000 0.929 285 S CB -0.461 62.634 63.200 -0.174 0.000 0.769 285 S HN 0.562 nan 8.310 nan 0.000 0.529 286 L N 0.689 121.831 121.223 -0.135 0.000 2.920 286 L HA 0.228 4.568 4.340 0.000 0.000 0.257 286 L C 2.492 179.307 176.870 -0.091 0.000 1.150 286 L CA 0.173 54.940 54.840 -0.121 0.000 0.959 286 L CB -0.141 41.830 42.059 -0.146 0.000 1.321 286 L HN 0.346 nan 8.230 nan 0.000 0.555 287 Q N 0.430 120.183 119.800 -0.079 0.000 2.112 287 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 287 Q C 0.867 176.843 176.000 -0.040 0.000 0.987 287 Q CA 2.185 57.959 55.803 -0.050 0.000 0.858 287 Q CB -0.405 28.311 28.738 -0.036 0.000 0.905 287 Q HN 0.318 nan 8.270 nan 0.000 0.420 288 D N 0.606 120.982 120.400 -0.040 0.000 2.221 288 D HA -0.177 4.463 4.640 0.000 0.000 0.204 288 D C 1.789 178.073 176.300 -0.028 0.000 0.982 288 D CA 1.295 55.277 54.000 -0.030 0.000 0.857 288 D CB -0.198 40.584 40.800 -0.030 0.000 0.934 288 D HN 0.473 nan 8.370 nan 0.000 0.475 289 Q N -0.411 119.365 119.800 -0.039 0.000 2.354 289 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 289 Q C 0.229 176.206 176.000 -0.039 0.000 0.933 289 Q CA 0.129 55.914 55.803 -0.030 0.000 0.901 289 Q CB 0.318 29.037 28.738 -0.033 0.000 1.007 289 Q HN 0.259 nan 8.270 nan 0.000 0.495 290 L N 1.842 123.018 121.223 -0.079 0.000 2.357 290 L HA 0.414 4.754 4.340 0.000 0.000 0.273 290 L C -2.068 174.763 176.870 -0.065 0.000 1.080 290 L CA -2.259 52.487 54.840 -0.156 0.000 0.803 290 L CB 0.473 42.408 42.059 -0.208 0.000 1.174 290 L HN -0.003 nan 8.230 nan 0.000 0.443 291 P HA 0.089 nan 4.420 nan 0.000 0.275 291 P C 0.442 177.771 177.300 0.048 0.000 1.266 291 P CA -0.526 62.607 63.100 0.054 0.000 0.793 291 P CB 0.600 32.396 31.700 0.160 0.000 1.074 292 S N -1.126 114.598 115.700 0.041 0.000 2.423 292 S HA -0.129 4.342 4.470 0.000 0.000 0.231 292 S C 1.469 176.057 174.600 -0.021 0.000 1.014 292 S CA 1.421 59.628 58.200 0.012 0.000 0.965 292 S CB -1.413 61.792 63.200 0.008 0.000 0.785 292 S HN 0.461 nan 8.310 nan 0.000 0.495 293 S N -0.326 115.365 115.700 -0.016 0.000 2.561 293 S HA 0.172 4.642 4.470 0.000 0.000 0.225 293 S C -0.361 173.948 174.600 -0.484 0.000 0.977 293 S CA -0.193 57.899 58.200 -0.180 0.000 0.926 293 S CB -0.551 62.561 63.200 -0.146 0.000 0.769 293 S HN 0.632 nan 8.310 nan 0.000 0.533 294 Y N 1.203 121.373 120.300 -0.218 0.000 2.805 294 Y HA 0.591 5.142 4.550 0.000 0.000 0.339 294 Y C 0.899 176.600 175.900 -0.331 0.000 1.012 294 Y CA -0.648 57.157 58.100 -0.491 0.000 1.262 294 Y CB 1.069 39.179 38.460 -0.584 0.000 1.100 294 Y HN 0.021 nan 8.280 nan 0.000 0.559 295 Q N 1.076 120.789 119.800 -0.145 0.000 2.330 295 Q HA 0.221 4.561 4.340 0.000 0.000 0.254 295 Q C -0.531 175.625 176.000 0.260 0.000 0.777 295 Q CA 0.463 56.321 55.803 0.092 0.000 0.972 295 Q CB 0.888 29.654 28.738 0.046 0.000 1.236 295 Q HN 0.539 nan 8.270 nan 0.000 0.508 296 K N -0.067 120.437 120.400 0.173 0.000 2.156 296 K HA 0.452 4.772 4.320 0.000 0.000 0.254 296 K C -2.205 174.623 176.600 0.379 0.000 0.950 296 K CA -1.922 54.527 56.287 0.271 0.000 0.849 296 K CB 1.008 33.575 32.500 0.111 0.000 1.100 296 K HN -0.279 nan 8.250 nan 0.000 0.434 297 P HA -0.369 nan 4.420 nan 0.000 0.219 297 P C 0.950 178.542 177.300 0.487 0.000 1.158 297 P CA 2.145 65.451 63.100 0.344 0.000 0.895 297 P CB -0.115 31.479 31.700 -0.176 0.000 0.792 298 A N -0.628 122.280 122.820 0.147 0.000 2.125 298 A HA -0.174 4.146 4.320 0.000 0.000 0.219 298 A C 1.839 179.594 177.584 0.286 0.000 1.156 298 A CA 1.662 53.751 52.037 0.087 0.000 0.671 298 A CB -1.048 17.944 19.000 -0.013 0.000 0.794 298 A HN 0.110 nan 8.150 nan 0.000 0.459 299 D N -1.052 119.407 120.400 0.098 0.000 2.269 299 D HA 0.064 4.704 4.640 0.000 0.000 0.208 299 D C 0.023 176.253 176.300 -0.117 0.000 0.963 299 D CA 0.642 54.522 54.000 -0.201 0.000 0.864 299 D CB -0.045 40.426 40.800 -0.549 0.000 0.936 299 D HN 0.451 nan 8.370 nan 0.000 0.505 300 F N 0.864 121.070 119.950 0.428 0.000 2.450 300 F HA 0.275 4.803 4.527 0.001 0.000 0.328 300 F C 1.079 177.156 175.800 0.461 0.000 1.068 300 F CA -1.067 57.191 58.000 0.430 0.000 1.007 300 F CB 0.832 39.962 39.000 0.217 0.000 1.251 300 F HN -0.377 nan 8.300 nan 0.000 0.492 301 D N -0.196 120.527 120.400 0.538 0.000 2.329 301 D HA 0.140 4.780 4.640 0.000 0.000 0.246 301 D C -1.282 175.208 176.300 0.317 0.000 1.111 301 D CA 0.170 54.438 54.000 0.447 0.000 0.941 301 D CB 0.950 41.932 40.800 0.304 0.000 1.169 301 D HN 0.369 nan 8.370 nan 0.000 0.441 302 W N 0.344 121.781 121.300 0.229 0.000 2.543 302 W HA 0.488 5.149 4.660 0.000 0.000 0.318 302 W C -0.466 176.123 176.519 0.117 0.000 1.002 302 W CA -0.750 56.692 57.345 0.163 0.000 1.302 302 W CB 1.229 30.783 29.460 0.156 0.000 1.299 302 W HN 0.308 nan 8.180 nan 0.000 0.424 303 A N 4.964 127.890 122.820 0.177 0.000 2.922 303 A HA 0.503 4.823 4.320 0.000 0.000 0.298 303 A C -0.286 177.396 177.584 0.162 0.000 1.588 303 A CA -0.368 51.752 52.037 0.139 0.000 1.288 303 A CB -0.268 18.755 19.000 0.039 0.000 1.130 303 A HN 0.585 nan 8.150 nan 0.000 0.557 304 M N 1.840 121.564 119.600 0.207 0.000 2.277 304 M HA 0.301 4.781 4.480 0.000 0.000 0.350 304 M C 0.041 176.426 176.300 0.142 0.000 1.180 304 M CA -0.384 55.026 55.300 0.182 0.000 1.103 304 M CB 0.610 33.306 32.600 0.161 0.000 1.577 304 M HN 0.655 nan 8.290 nan 0.000 0.459 305 H N 5.872 124.978 119.070 0.061 0.000 2.800 305 H HA 0.404 4.960 4.556 0.001 0.000 0.291 305 H C -2.495 172.879 175.328 0.077 0.000 1.076 305 H CA -1.600 54.487 56.048 0.064 0.000 1.452 305 H CB 0.537 30.328 29.762 0.048 0.000 1.461 305 H HN 0.481 nan 8.280 nan 0.000 0.488 306 P HA 0.125 nan 4.420 nan 0.000 0.215 306 P C -0.133 176.855 177.300 -0.521 0.000 1.173 306 P CA 0.874 63.709 63.100 -0.440 0.000 0.663 306 P CB -0.209 31.386 31.700 -0.175 0.000 0.720 307 G N -1.021 107.666 108.800 -0.188 0.000 2.547 307 G HA2 0.305 4.266 3.960 0.000 0.000 0.226 307 G HA3 0.305 4.266 3.960 0.000 0.000 0.226 307 G C 0.329 175.184 174.900 -0.075 0.000 0.871 307 G CA 0.203 45.268 45.100 -0.058 0.000 1.142 307 G HN 0.828 nan 8.290 nan 0.000 0.362 308 G N 0.375 109.193 108.800 0.030 0.000 3.019 308 G HA2 0.399 4.359 3.960 0.000 0.000 0.686 308 G HA3 0.399 4.359 3.960 0.000 0.000 0.686 308 G C 0.923 175.613 174.900 -0.349 0.000 1.056 308 G CA 0.584 45.639 45.100 -0.076 0.000 0.774 308 G HN 2.242 nan 8.290 nan 0.000 0.583 309 A N 1.596 124.245 122.820 -0.284 0.000 2.016 309 A HA 0.241 4.561 4.320 0.000 0.000 0.217 309 A C 2.662 180.098 177.584 -0.246 0.000 1.162 309 A CA 2.518 54.312 52.037 -0.405 0.000 0.662 309 A CB -0.658 18.268 19.000 -0.123 0.000 0.812 309 A HN 2.259 nan 8.150 nan 0.000 0.450 310 T N -0.876 113.583 114.554 -0.158 0.000 2.833 310 T HA -0.144 4.206 4.350 0.000 0.000 0.269 310 T C 1.724 176.335 174.700 -0.147 0.000 1.054 310 T CA 1.337 63.364 62.100 -0.123 0.000 1.135 310 T CB -0.488 68.321 68.868 -0.098 0.000 0.869 310 T HN 0.227 nan 8.240 nan 0.000 0.466 311 I N 1.832 122.295 120.570 -0.179 0.000 2.163 311 I HA -0.075 4.095 4.170 0.000 0.000 0.243 311 I C 2.601 178.633 176.117 -0.141 0.000 1.085 311 I CA 1.114 62.326 61.300 -0.147 0.000 1.347 311 I CB -1.387 36.547 38.000 -0.110 0.000 1.044 311 I HN 0.323 nan 8.210 nan 0.000 0.408 312 L N 0.680 121.763 121.223 -0.233 0.000 2.056 312 L HA -0.178 4.162 4.340 0.000 0.000 0.207 312 L C 2.781 179.584 176.870 -0.112 0.000 1.078 312 L CA 1.708 56.408 54.840 -0.234 0.000 0.749 312 L CB -0.788 40.961 42.059 -0.517 0.000 0.901 312 L HN 0.334 nan 8.230 nan 0.000 0.433 313 S N -0.051 115.595 115.700 -0.090 0.000 2.402 313 S HA -0.084 4.386 4.470 0.000 0.000 0.229 313 S C 2.076 176.632 174.600 -0.073 0.000 1.021 313 S CA 0.847 59.022 58.200 -0.043 0.000 0.974 313 S CB -0.898 62.286 63.200 -0.027 0.000 0.800 313 S HN 0.410 nan 8.310 nan 0.000 0.484 314 G N 1.517 110.260 108.800 -0.094 0.000 2.418 314 G HA2 0.087 4.047 3.960 0.000 0.000 0.217 314 G HA3 0.087 4.047 3.960 0.000 0.000 0.217 314 G C 1.663 176.496 174.900 -0.112 0.000 1.158 314 G CA 0.749 45.789 45.100 -0.099 0.000 0.771 314 G HN 0.770 nan 8.290 nan 0.000 0.545 315 A N 0.772 123.519 122.820 -0.123 0.000 1.930 315 A HA 0.041 4.362 4.320 0.000 0.000 0.217 315 A C 2.121 179.547 177.584 -0.265 0.000 1.175 315 A CA 1.877 53.797 52.037 -0.195 0.000 0.627 315 A CB -0.352 18.531 19.000 -0.196 0.000 0.815 315 A HN 0.429 nan 8.150 nan 0.000 0.443 316 E N 0.246 120.334 120.200 -0.186 0.000 2.085 316 E HA -0.173 4.177 4.350 0.000 0.000 0.194 316 E C 2.348 178.844 176.600 -0.174 0.000 0.994 316 E CA 1.847 58.143 56.400 -0.173 0.000 0.801 316 E CB -0.108 29.549 29.700 -0.072 0.000 0.743 316 E HN 0.806 nan 8.360 nan 0.000 0.453 317 S N 0.095 115.715 115.700 -0.134 0.000 2.456 317 S HA 0.164 4.634 4.470 0.000 0.000 0.224 317 S C 2.166 176.691 174.600 -0.125 0.000 1.035 317 S CA 0.340 58.472 58.200 -0.114 0.000 0.940 317 S CB 0.211 63.363 63.200 -0.080 0.000 0.799 317 S HN 0.264 nan 8.310 nan 0.000 0.508 318 A N 2.198 124.936 122.820 -0.135 0.000 1.908 318 A HA 0.065 4.386 4.320 0.000 0.000 0.218 318 A C 2.158 179.646 177.584 -0.160 0.000 1.181 318 A CA 1.644 53.607 52.037 -0.123 0.000 0.627 318 A CB -0.502 18.434 19.000 -0.106 0.000 0.818 318 A HN 0.483 nan 8.150 nan 0.000 0.445 319 M N -2.251 117.196 119.600 -0.255 0.000 2.414 319 M HA 0.216 4.696 4.480 0.000 0.000 0.251 319 M C 1.240 177.365 176.300 -0.291 0.000 1.116 319 M CA 0.866 55.969 55.300 -0.330 0.000 1.056 319 M CB -0.461 31.789 32.600 -0.583 0.000 1.388 319 M HN 0.843 nan 8.290 nan 0.000 0.487 320 G N 2.240 110.889 108.800 -0.251 0.000 2.248 320 G HA2 -0.182 3.778 3.960 0.000 0.000 0.252 320 G HA3 -0.182 3.778 3.960 0.000 0.000 0.252 320 G C -0.292 174.437 174.900 -0.285 0.000 1.085 320 G CA -0.147 44.829 45.100 -0.207 0.000 0.845 320 G HN 0.386 nan 8.290 nan 0.000 0.494 321 L N -0.043 120.969 121.223 -0.350 0.000 2.331 321 L HA 0.865 5.206 4.340 0.000 0.000 0.268 321 L C 1.141 177.909 176.870 -0.170 0.000 1.015 321 L CA -0.533 54.018 54.840 -0.481 0.000 0.807 321 L CB 1.750 43.464 42.059 -0.576 0.000 1.293 321 L HN 0.391 nan 8.230 nan 0.000 0.451 322 T N -3.664 110.941 114.554 0.084 0.000 2.925 322 T HA 0.372 4.722 4.350 0.000 0.000 0.285 322 T C -2.169 172.646 174.700 0.192 0.000 1.021 322 T CA -2.042 60.172 62.100 0.190 0.000 1.042 322 T CB 1.842 70.872 68.868 0.269 0.000 1.037 322 T HN 0.251 nan 8.240 nan 0.000 0.481 323 P HA -0.139 nan 4.420 nan 0.000 0.217 323 P C 1.103 178.509 177.300 0.177 0.000 1.151 323 P CA 1.200 64.386 63.100 0.143 0.000 0.849 323 P CB 0.096 31.692 31.700 -0.174 0.000 0.787 324 E N -2.126 118.134 120.200 0.100 0.000 2.150 324 E HA -0.171 4.179 4.350 0.000 0.000 0.193 324 E C 1.969 178.645 176.600 0.126 0.000 0.985 324 E CA 0.725 57.171 56.400 0.076 0.000 0.814 324 E CB -0.912 28.787 29.700 -0.002 0.000 0.752 324 E HN 0.441 nan 8.360 nan 0.000 0.466 325 H N -0.123 119.028 119.070 0.135 0.000 2.472 325 H HA -0.128 4.428 4.556 0.000 0.000 0.296 325 H C 0.952 176.443 175.328 0.272 0.000 1.120 325 H CA 1.564 57.731 56.048 0.198 0.000 1.250 325 H CB -0.038 29.810 29.762 0.143 0.000 1.366 325 H HN 0.302 nan 8.280 nan 0.000 0.524 326 M N 0.118 119.935 119.600 0.361 0.000 3.101 326 M HA 0.269 4.749 4.480 0.000 0.000 0.307 326 M C 1.183 177.684 176.300 0.336 0.000 1.315 326 M CA -0.336 55.165 55.300 0.334 0.000 0.734 326 M CB 0.707 33.478 32.600 0.284 0.000 1.392 326 M HN -0.056 nan 8.290 nan 0.000 0.496 327 R N 0.571 121.238 120.500 0.278 0.000 2.120 327 R HA -0.017 4.324 4.340 0.000 0.000 0.234 327 R C 1.565 178.016 176.300 0.253 0.000 1.123 327 R CA 1.839 58.091 56.100 0.252 0.000 0.975 327 R CB -0.573 29.819 30.300 0.153 0.000 0.866 327 R HN 0.545 nan 8.270 nan 0.000 0.446 328 A N 1.204 124.156 122.820 0.221 0.000 1.970 328 A HA -0.006 4.314 4.320 0.000 0.000 0.216 328 A C 2.230 179.935 177.584 0.200 0.000 1.170 328 A CA 1.222 53.378 52.037 0.199 0.000 0.645 328 A CB -0.286 18.825 19.000 0.184 0.000 0.816 328 A HN 0.411 nan 8.150 nan 0.000 0.447 329 S N -0.984 114.824 115.700 0.181 0.000 2.359 329 S HA -0.196 4.274 4.470 0.000 0.000 0.224 329 S C 1.808 176.463 174.600 0.092 0.000 1.035 329 S CA 1.738 59.999 58.200 0.103 0.000 1.018 329 S CB -0.627 62.581 63.200 0.012 0.000 0.876 329 S HN 0.670 nan 8.310 nan 0.000 0.448 330 Y N 1.528 121.904 120.300 0.127 0.000 2.181 330 Y HA -0.195 4.356 4.550 0.001 0.000 0.288 330 Y C 2.479 178.480 175.900 0.167 0.000 1.146 330 Y CA 1.534 59.717 58.100 0.138 0.000 1.164 330 Y CB -0.479 38.039 38.460 0.096 0.000 0.982 330 Y HN 0.308 nan 8.280 nan 0.000 0.515 331 D N -0.393 120.187 120.400 0.300 0.000 2.123 331 D HA -0.196 4.444 4.640 0.000 0.000 0.196 331 D C 2.099 178.532 176.300 0.222 0.000 0.992 331 D CA 1.353 55.485 54.000 0.220 0.000 0.833 331 D CB 0.078 40.990 40.800 0.185 0.000 0.954 331 D HN -0.006 nan 8.370 nan 0.000 0.455 332 R N -1.254 119.395 120.500 0.249 0.000 2.090 332 R HA -0.022 4.318 4.340 0.000 0.000 0.228 332 R C 2.011 178.466 176.300 0.258 0.000 1.110 332 R CA 1.086 57.358 56.100 0.287 0.000 0.973 332 R CB -0.806 29.654 30.300 0.266 0.000 0.869 332 R HN 0.395 nan 8.270 nan 0.000 0.440 333 Y N 0.403 120.759 120.300 0.093 0.000 2.133 333 Y HA -0.128 4.422 4.550 0.000 0.000 0.287 333 Y C 1.799 177.724 175.900 0.042 0.000 1.134 333 Y CA 1.661 59.783 58.100 0.037 0.000 1.133 333 Y CB -0.103 38.325 38.460 -0.053 0.000 0.987 333 Y HN -0.074 nan 8.280 nan 0.000 0.502 334 I N 0.616 121.283 120.570 0.163 0.000 2.163 334 I HA -0.351 3.819 4.170 0.000 0.000 0.243 334 I C 1.446 177.509 176.117 -0.091 0.000 1.085 334 I CA 1.672 63.003 61.300 0.052 0.000 1.347 334 I CB -0.403 37.690 38.000 0.155 0.000 1.044 334 I HN 0.332 nan 8.210 nan 0.000 0.408 335 N N -1.154 117.485 118.700 -0.102 0.000 2.280 335 N HA 0.023 4.763 4.740 0.000 0.000 0.192 335 N C 0.946 176.035 175.510 -0.701 0.000 1.109 335 N CA 0.633 53.481 53.050 -0.337 0.000 0.855 335 N CB 0.361 38.654 38.487 -0.324 0.000 0.974 335 N HN 0.500 nan 8.380 nan 0.000 0.482 336 H N -1.565 117.418 119.070 -0.147 0.000 3.876 336 H HA 0.205 4.761 4.556 0.000 0.000 0.262 336 H C 1.212 176.494 175.328 -0.077 0.000 1.158 336 H CA 0.584 56.536 56.048 -0.159 0.000 1.170 336 H CB 1.643 31.248 29.762 -0.262 0.000 1.528 336 H HN 0.158 nan 8.280 nan 0.000 0.689 337 G N 2.228 110.985 108.800 -0.073 0.000 2.642 337 G HA2 -0.294 3.666 3.960 0.000 0.000 0.231 337 G HA3 -0.294 3.666 3.960 0.000 0.000 0.231 337 G C -0.232 174.681 174.900 0.021 0.000 1.338 337 G CA -0.110 44.891 45.100 -0.166 0.000 0.883 337 G HN 0.374 nan 8.290 nan 0.000 0.570 338 N N 0.450 119.182 118.700 0.053 0.000 2.485 338 N HA 0.482 5.223 4.740 0.000 0.000 0.243 338 N C 0.472 176.185 175.510 0.338 0.000 0.987 338 N CA 0.255 53.428 53.050 0.205 0.000 0.940 338 N CB 0.933 39.481 38.487 0.102 0.000 1.122 338 N HN 0.467 nan 8.380 nan 0.000 0.509 339 S N 1.661 117.549 115.700 0.315 0.000 2.602 339 S HA 0.103 4.574 4.470 0.000 0.000 0.246 339 S C 0.706 175.398 174.600 0.155 0.000 1.009 339 S CA -0.213 58.123 58.200 0.228 0.000 1.052 339 S CB -0.581 62.718 63.200 0.166 0.000 0.778 339 S HN 0.749 nan 8.310 nan 0.000 0.455 340 S N 2.108 117.972 115.700 0.274 0.000 4.059 340 S HA -0.307 4.163 4.470 0.000 0.000 0.624 340 S C 1.782 176.312 174.600 -0.116 0.000 2.019 340 S CA 1.772 60.038 58.200 0.110 0.000 4.197 340 S CB -1.703 61.439 63.200 -0.097 0.000 0.215 340 S HN 0.929 nan 8.310 nan 0.000 0.609 341 S N 1.379 116.959 115.700 -0.200 0.000 2.547 341 S HA 0.264 4.734 4.470 0.000 0.000 0.235 341 S C 1.529 175.952 174.600 -0.295 0.000 0.980 341 S CA 1.346 59.376 58.200 -0.284 0.000 0.941 341 S CB -0.434 62.619 63.200 -0.246 0.000 0.763 341 S HN 1.448 nan 8.310 nan 0.000 0.532 342 A N 1.084 123.792 122.820 -0.186 0.000 2.178 342 A HA 0.205 4.525 4.320 0.000 0.000 0.211 342 A C 2.136 179.652 177.584 -0.113 0.000 1.157 342 A CA 0.899 52.833 52.037 -0.172 0.000 0.780 342 A CB -0.847 18.068 19.000 -0.141 0.000 0.828 342 A HN 0.567 nan 8.150 nan 0.000 0.476 343 T N 1.292 115.832 114.554 -0.023 0.000 2.857 343 T HA -0.097 4.253 4.350 0.000 0.000 0.266 343 T C 1.813 176.575 174.700 0.102 0.000 1.048 343 T CA 1.392 63.565 62.100 0.121 0.000 1.139 343 T CB -0.332 68.727 68.868 0.319 0.000 0.874 343 T HN 0.451 nan 8.240 nan 0.000 0.455 344 I N 0.717 121.282 120.570 -0.009 0.000 2.179 344 I HA -0.072 4.098 4.170 0.000 0.000 0.242 344 I C 2.114 178.333 176.117 0.172 0.000 1.088 344 I CA 1.434 62.747 61.300 0.021 0.000 1.357 344 I CB -1.921 35.989 38.000 -0.150 0.000 1.051 344 I HN 0.111 nan 8.210 nan 0.000 0.409 345 F N 1.546 121.500 119.950 0.007 0.000 2.293 345 F HA -0.053 4.474 4.527 0.000 0.000 0.300 345 F C 3.016 178.832 175.800 0.027 0.000 1.086 345 F CA 0.903 58.906 58.000 0.005 0.000 1.375 345 F CB -1.514 37.476 39.000 -0.017 0.000 1.045 345 F HN 0.103 nan 8.300 nan 0.000 0.516 346 S N -0.002 115.820 115.700 0.202 0.000 2.368 346 S HA -0.102 4.368 4.470 0.000 0.000 0.224 346 S C 2.305 177.016 174.600 0.184 0.000 1.029 346 S CA 1.143 59.435 58.200 0.153 0.000 0.988 346 S CB -0.413 62.855 63.200 0.114 0.000 0.838 346 S HN 0.076 nan 8.310 nan 0.000 0.462 347 V N 2.216 122.243 119.914 0.188 0.000 2.287 347 V HA -0.170 3.950 4.120 0.000 0.000 0.248 347 V C 2.381 178.580 176.094 0.175 0.000 1.053 347 V CA 1.816 64.224 62.300 0.181 0.000 1.027 347 V CB -0.717 31.207 31.823 0.170 0.000 0.646 347 V HN 0.467 nan 8.190 nan 0.000 0.447 348 L N 0.102 121.430 121.223 0.175 0.000 2.093 348 L HA -0.174 4.166 4.340 0.000 0.000 0.208 348 L C 2.456 179.476 176.870 0.249 0.000 1.085 348 L CA 1.916 56.859 54.840 0.170 0.000 0.755 348 L CB -0.649 41.469 42.059 0.098 0.000 0.904 348 L HN 0.444 nan 8.230 nan 0.000 0.435 349 N N 0.441 119.261 118.700 0.199 0.000 2.084 349 N HA -0.240 4.500 4.740 0.000 0.000 0.190 349 N C 1.944 177.541 175.510 0.146 0.000 1.030 349 N CA 1.279 54.423 53.050 0.158 0.000 0.849 349 N CB -0.013 38.546 38.487 0.120 0.000 1.012 349 N HN -0.019 nan 8.380 nan 0.000 0.423 350 R N 0.058 120.651 120.500 0.155 0.000 2.120 350 R HA -0.002 4.338 4.340 0.000 0.000 0.234 350 R C 2.016 178.403 176.300 0.145 0.000 1.123 350 R CA 0.779 56.966 56.100 0.145 0.000 0.975 350 R CB -0.883 29.513 30.300 0.160 0.000 0.866 350 R HN 0.372 nan 8.270 nan 0.000 0.446 351 L N 1.154 122.480 121.223 0.172 0.000 2.013 351 L HA -0.196 4.144 4.340 0.000 0.000 0.212 351 L C 1.794 178.760 176.870 0.161 0.000 1.073 351 L CA 2.215 57.163 54.840 0.181 0.000 0.753 351 L CB -0.487 41.701 42.059 0.216 0.000 0.890 351 L HN 0.264 nan 8.230 nan 0.000 0.432 352 R N -0.110 120.486 120.500 0.160 0.000 2.323 352 R HA 0.127 4.467 4.340 0.000 0.000 0.198 352 R C 0.727 177.054 176.300 0.044 0.000 0.988 352 R CA 0.251 56.398 56.100 0.078 0.000 1.041 352 R CB -1.153 29.135 30.300 -0.020 0.000 0.926 352 R HN 0.488 nan 8.270 nan 0.000 0.476 353 E N 1.034 121.273 120.200 0.065 0.000 3.218 353 E HA 0.148 4.498 4.350 0.000 0.000 0.265 353 E C -0.066 176.564 176.600 0.050 0.000 1.393 353 E CA -0.784 55.647 56.400 0.050 0.000 1.160 353 E CB 0.355 30.093 29.700 0.062 0.000 1.272 353 E HN -0.076 nan 8.360 nan 0.000 0.720 354 K N 1.706 122.132 120.400 0.043 0.000 3.077 354 K HA -0.015 4.305 4.320 0.000 0.000 0.269 354 K C 0.116 176.746 176.600 0.050 0.000 0.973 354 K CA 0.425 56.736 56.287 0.040 0.000 1.162 354 K CB -0.444 32.075 32.500 0.031 0.000 1.079 354 K HN 0.396 nan 8.250 nan 0.000 0.456 355 D N 0.799 121.238 120.400 0.065 0.000 2.277 355 D HA -0.045 4.596 4.640 0.000 0.000 0.208 355 D C 0.987 177.329 176.300 0.071 0.000 0.962 355 D CA 0.328 54.374 54.000 0.077 0.000 0.865 355 D CB 0.343 41.204 40.800 0.101 0.000 0.939 355 D HN 0.351 nan 8.370 nan 0.000 0.510 356 M N -0.790 118.849 119.600 0.065 0.000 3.484 356 M HA 0.148 4.628 4.480 0.000 0.000 0.196 356 M C -0.625 175.701 176.300 0.043 0.000 1.359 356 M CA 0.611 55.947 55.300 0.059 0.000 1.510 356 M CB 0.270 32.905 32.600 0.057 0.000 1.284 356 M HN -0.285 nan 8.290 nan 0.000 0.463 357 D N 0.440 120.864 120.400 0.040 0.000 2.460 357 D HA 0.191 4.831 4.640 0.000 0.000 0.263 357 D C 0.781 177.095 176.300 0.023 0.000 1.209 357 D CA 0.172 54.189 54.000 0.028 0.000 0.818 357 D CB 0.928 41.743 40.800 0.026 0.000 1.239 357 D HN 0.607 nan 8.370 nan 0.000 0.530 358 A N 1.275 124.113 122.820 0.030 0.000 2.507 358 A HA 0.239 4.559 4.320 0.000 0.000 0.270 358 A C 0.600 178.193 177.584 0.015 0.000 1.318 358 A CA -0.247 51.803 52.037 0.021 0.000 0.924 358 A CB -0.094 18.924 19.000 0.030 0.000 1.061 358 A HN -0.018 nan 8.150 nan 0.000 0.516 359 L N -0.544 120.689 121.223 0.016 0.000 2.628 359 L HA -0.113 4.227 4.340 0.000 0.000 0.292 359 L C 1.900 178.741 176.870 -0.048 0.000 1.250 359 L CA 0.945 55.787 54.840 0.004 0.000 0.892 359 L CB -1.476 40.590 42.059 0.011 0.000 1.138 359 L HN 0.445 nan 8.230 nan 0.000 0.502 360 A N 6.120 128.868 122.820 -0.119 0.000 1.909 360 A HA -0.164 4.156 4.320 0.000 0.000 0.221 360 A C -0.678 176.798 177.584 -0.181 0.000 1.223 360 A CA 2.143 54.002 52.037 -0.296 0.000 0.658 360 A CB -1.583 16.928 19.000 -0.815 0.000 0.831 360 A HN 0.831 nan 8.150 nan 0.000 0.462 361 P HA 0.370 nan 4.420 nan 0.000 0.296 361 P C 1.182 178.464 177.300 -0.030 0.000 1.351 361 P CA 0.488 63.556 63.100 -0.055 0.000 0.829 361 P CB -0.558 31.118 31.700 -0.040 0.000 2.109 362 G N -1.035 107.755 108.800 -0.017 0.000 2.580 362 G HA2 0.301 4.261 3.960 0.000 0.000 0.225 362 G HA3 0.301 4.261 3.960 0.000 0.000 0.225 362 G C 0.978 175.877 174.900 -0.002 0.000 1.521 362 G CA 0.045 45.141 45.100 -0.008 0.000 1.068 362 G HN 0.460 nan 8.290 nan 0.000 0.564 363 G N -0.536 108.267 108.800 0.004 0.000 3.286 363 G HA2 0.106 4.066 3.960 0.000 0.000 0.213 363 G HA3 0.106 4.066 3.960 0.000 0.000 0.213 363 G C 0.558 175.469 174.900 0.019 0.000 1.274 363 G CA -0.045 45.062 45.100 0.011 0.000 1.218 363 G HN 0.328 nan 8.290 nan 0.000 0.504 364 K N 1.348 121.758 120.400 0.017 0.000 2.291 364 K HA 0.265 4.585 4.320 0.000 0.000 0.242 364 K C -0.110 176.520 176.600 0.050 0.000 1.098 364 K CA -0.477 55.827 56.287 0.030 0.000 1.036 364 K CB 1.582 34.090 32.500 0.013 0.000 1.655 364 K HN 0.034 nan 8.250 nan 0.000 0.432 365 V N 3.120 123.073 119.914 0.065 0.000 2.673 365 V HA -0.003 4.117 4.120 0.000 0.000 0.303 365 V C 0.608 176.787 176.094 0.142 0.000 1.046 365 V CA -0.143 62.212 62.300 0.092 0.000 1.126 365 V CB 0.140 32.008 31.823 0.074 0.000 0.934 365 V HN 0.425 nan 8.190 nan 0.000 0.487 366 K N 3.582 124.099 120.400 0.195 0.000 2.172 366 K HA 0.342 4.663 4.320 0.000 0.000 0.276 366 K C 0.843 177.580 176.600 0.228 0.000 1.013 366 K CA -0.304 56.182 56.287 0.331 0.000 0.913 366 K CB 1.373 34.126 32.500 0.422 0.000 1.055 366 K HN 0.654 nan 8.250 nan 0.000 0.461 367 E N 1.038 121.320 120.200 0.138 0.000 2.358 367 E HA -0.065 4.285 4.350 0.000 0.000 0.195 367 E C -0.464 175.803 176.600 -0.554 0.000 1.010 367 E CA 0.825 57.045 56.400 -0.299 0.000 0.856 367 E CB 0.169 29.544 29.700 -0.541 0.000 0.795 367 E HN 0.374 nan 8.360 nan 0.000 0.504 368 Y N -0.145 120.123 120.300 -0.052 0.000 2.338 368 Y HA 0.300 4.850 4.550 0.000 0.000 0.333 368 Y C -0.351 175.721 175.900 0.288 0.000 0.968 368 Y CA -1.201 56.957 58.100 0.097 0.000 1.123 368 Y CB 1.815 40.366 38.460 0.151 0.000 1.165 368 Y HN -0.265 nan 8.280 nan 0.000 0.452 369 V N 2.546 122.579 119.914 0.198 0.000 2.540 369 V HA 0.776 4.896 4.120 0.000 0.000 0.302 369 V C -1.331 174.641 176.094 -0.203 0.000 1.035 369 V CA -0.851 61.471 62.300 0.036 0.000 0.873 369 V CB 1.502 33.335 31.823 0.017 0.000 0.992 369 V HN 0.556 nan 8.190 nan 0.000 0.428 370 V N 6.154 125.793 119.914 -0.458 0.000 2.383 370 V HA 0.876 4.996 4.120 0.000 0.000 0.275 370 V C 0.725 176.565 176.094 -0.423 0.000 1.036 370 V CA 0.727 62.659 62.300 -0.614 0.000 0.889 370 V CB 0.801 31.965 31.823 -1.098 0.000 0.985 370 V HN 1.408 nan 8.190 nan 0.000 0.459 371 G N 4.565 113.216 108.800 -0.249 0.000 2.400 371 G HA2 0.569 4.529 3.960 0.000 0.000 0.301 371 G HA3 0.569 4.529 3.960 0.000 0.000 0.301 371 G C -0.856 173.988 174.900 -0.093 0.000 1.154 371 G CA -0.179 44.850 45.100 -0.119 0.000 0.852 371 G HN 1.243 nan 8.290 nan 0.000 0.511 372 C N 0.717 120.003 119.300 -0.024 0.000 3.006 372 C HA 0.844 5.304 4.460 0.000 0.000 0.359 372 C C -0.548 174.384 174.990 -0.097 0.000 1.103 372 C CA 0.302 59.285 59.018 -0.059 0.000 1.286 372 C CB 0.365 28.152 27.740 0.078 0.000 1.694 372 C HN 1.519 nan 8.230 nan 0.000 0.511 373 A N 4.278 126.931 122.820 -0.279 0.000 2.540 373 A HA 0.817 5.137 4.320 0.000 0.000 0.297 373 A C -1.557 175.804 177.584 -0.372 0.000 1.056 373 A CA -0.323 51.597 52.037 -0.195 0.000 0.700 373 A CB 0.655 19.592 19.000 -0.104 0.000 1.280 373 A HN 0.718 nan 8.150 nan 0.000 0.398 374 F N 1.024 121.060 119.950 0.144 0.000 2.470 374 F HA 0.824 5.351 4.527 0.000 0.000 0.329 374 F C 1.017 176.873 175.800 0.094 0.000 1.072 374 F CA 0.259 58.319 58.000 0.100 0.000 0.989 374 F CB 2.589 41.645 39.000 0.093 0.000 1.193 374 F HN 0.897 nan 8.300 nan 0.000 0.481 375 G N 0.781 109.725 108.800 0.240 0.000 2.649 375 G HA2 0.597 4.558 3.960 0.000 0.000 0.290 375 G HA3 0.597 4.558 3.960 0.000 0.000 0.290 375 G C -3.277 171.683 174.900 0.099 0.000 1.426 375 G CA -1.747 43.447 45.100 0.155 0.000 0.794 375 G HN 0.228 nan 8.290 nan 0.000 0.483 376 P HA 0.144 nan 4.420 nan 0.000 0.268 376 P C 1.191 178.497 177.300 0.010 0.000 1.189 376 P CA 1.955 65.044 63.100 -0.017 0.000 0.771 376 P CB 0.590 32.269 31.700 -0.036 0.000 0.822 377 G N 1.617 110.411 108.800 -0.009 0.000 2.234 377 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 377 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 377 G C 0.350 175.254 174.900 0.007 0.000 0.987 377 G CA -0.016 45.089 45.100 0.007 0.000 0.625 377 G HN 0.648 nan 8.290 nan 0.000 0.532 378 I N 0.157 120.734 120.570 0.011 0.000 7.369 378 I HA -0.185 3.985 4.170 0.000 0.000 0.126 378 I C -0.198 175.972 176.117 0.088 0.000 1.710 378 I CA 0.794 62.127 61.300 0.055 0.000 2.273 378 I CB -2.189 35.822 38.000 0.019 0.000 3.400 378 I HN 0.366 nan 8.210 nan 0.000 0.235 379 N N 3.907 122.665 118.700 0.098 0.000 2.498 379 N HA 0.635 5.375 4.740 0.000 0.000 0.287 379 N C -0.260 175.319 175.510 0.115 0.000 1.097 379 N CA -0.395 52.706 53.050 0.085 0.000 0.973 379 N CB 2.041 40.556 38.487 0.048 0.000 1.153 379 N HN 0.287 nan 8.380 nan 0.000 0.472 380 V N 2.007 121.965 119.914 0.073 0.000 2.540 380 V HA 0.405 4.525 4.120 0.000 0.000 0.302 380 V C -0.374 175.681 176.094 -0.066 0.000 1.035 380 V CA -0.713 61.579 62.300 -0.013 0.000 0.873 380 V CB 1.757 33.628 31.823 0.080 0.000 0.992 380 V HN 0.507 nan 8.190 nan 0.000 0.428 381 E N 4.796 124.903 120.200 -0.156 0.000 2.234 381 E HA 0.631 4.981 4.350 0.000 0.000 0.266 381 E C -1.061 175.472 176.600 -0.111 0.000 0.877 381 E CA -0.525 55.818 56.400 -0.095 0.000 0.758 381 E CB 3.000 32.645 29.700 -0.092 0.000 1.170 381 E HN 0.582 nan 8.360 nan 0.000 0.415 382 M N 2.174 121.748 119.600 -0.045 0.000 2.386 382 M HA 0.419 4.899 4.480 0.000 0.000 0.293 382 M C -1.097 175.197 176.300 -0.010 0.000 1.120 382 M CA -0.575 54.694 55.300 -0.051 0.000 0.909 382 M CB 1.709 34.285 32.600 -0.039 0.000 1.661 382 M HN 0.838 nan 8.290 nan 0.000 0.452 383 C N 2.347 121.618 119.300 -0.049 0.000 3.080 383 C HA 0.943 5.404 4.460 0.000 0.000 0.307 383 C C -0.955 173.969 174.990 -0.110 0.000 1.311 383 C CA -0.989 58.029 59.018 -0.002 0.000 1.533 383 C CB 1.845 29.616 27.740 0.052 0.000 1.970 383 C HN 0.964 nan 8.230 nan 0.000 0.467 384 M N 2.503 122.061 119.600 -0.071 0.000 2.190 384 M HA 0.791 5.272 4.480 0.000 0.000 0.312 384 M C -1.657 174.623 176.300 -0.032 0.000 0.990 384 M CA -0.937 54.289 55.300 -0.123 0.000 0.927 384 M CB 1.032 33.542 32.600 -0.151 0.000 1.571 384 M HN 0.772 nan 8.290 nan 0.000 0.427 385 L N 3.991 125.187 121.223 -0.045 0.000 2.342 385 L HA 0.626 4.966 4.340 0.000 0.000 0.271 385 L C -0.629 176.271 176.870 0.050 0.000 1.008 385 L CA -0.388 54.441 54.840 -0.017 0.000 0.818 385 L CB 1.980 43.924 42.059 -0.191 0.000 1.296 385 L HN 0.682 nan 8.230 nan 0.000 0.427 386 K N 2.605 123.035 120.400 0.050 0.000 2.339 386 K HA 0.358 4.678 4.320 0.000 0.000 0.264 386 K C -0.419 176.179 176.600 -0.004 0.000 0.986 386 K CA -0.672 55.548 56.287 -0.110 0.000 0.866 386 K CB 0.888 33.302 32.500 -0.143 0.000 1.103 386 K HN 0.465 nan 8.250 nan 0.000 0.441 387 R N 4.468 124.950 120.500 -0.030 0.000 2.248 387 R HA 0.120 4.460 4.340 0.000 0.000 0.328 387 R C -0.480 175.742 176.300 -0.130 0.000 1.067 387 R CA -0.420 55.681 56.100 0.001 0.000 0.924 387 R CB 0.472 30.813 30.300 0.068 0.000 1.013 387 R HN 0.553 nan 8.270 nan 0.000 0.454 388 R N 5.195 125.607 120.500 -0.146 0.000 2.402 388 R HA 0.039 4.379 4.340 0.000 0.000 0.331 388 R C 0.046 176.277 176.300 -0.115 0.000 1.040 388 R CA 0.160 56.184 56.100 -0.127 0.000 0.980 388 R CB 0.352 30.581 30.300 -0.117 0.000 0.967 388 R HN 0.449 nan 8.270 nan 0.000 0.440 389 M N 3.540 123.086 119.600 -0.091 0.000 2.821 389 M HA 0.035 4.515 4.480 0.000 0.000 0.305 389 M C 0.220 176.489 176.300 -0.050 0.000 1.466 389 M CA -0.107 55.156 55.300 -0.061 0.000 1.526 389 M CB -1.341 31.235 32.600 -0.041 0.000 1.321 389 M HN 0.524 nan 8.290 nan 0.000 0.492 390 N N 0.000 118.666 118.700 -0.057 0.000 1.763 390 N HA 0.000 4.740 4.740 0.000 0.000 0.220 390 N CA 0.000 53.022 53.050 -0.048 0.000 0.885 390 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 390 N HN 0.000 nan 8.380 nan 0.000 0.667