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 2odw_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDREKALELA MAQIDKNFGK GSVMRLGEEV RQPISVIPTG SISLDVALGI DATA SEQUENCE GGLPRGRVIE IYGPESSGKT TVALHAVANA QAAGGIAAFI DAEHALDPEY DATA SEQUENCE AKKLGVDTDS LLVSQPDTGE QALEIADMLV RSGALDIIVI DSVAALVPRA DATA SEQUENCE EIEGXXXXXX VGLQARLMSQ ALRKMTGALN NSGTTAIFIN QLREXXXXXX DATA SEQUENCE XXXXXXTGGK ALKFYASVRL DVRRIETLKD GTDAVGNRTR VKVVKNKVSP DATA SEQUENCE PFKQAEFDIL YGQGISREGS LIDMGVEHGF IRKSGSWFTY EGEQLGQGKE DATA SEQUENCE NARKFLLENT DVANEIEKKI KEKLGI 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.304 177.300 0.006 0.000 1.155 6 P CA 0.000 63.103 63.100 0.005 0.000 0.800 6 P CB 0.000 31.703 31.700 0.005 0.000 0.726 7 D N 1.671 122.074 120.400 0.006 0.000 4.004 7 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 7 D C 1.730 178.035 176.300 0.008 0.000 1.026 7 D CA 1.466 55.470 54.000 0.007 0.000 1.116 7 D CB 0.687 41.491 40.800 0.006 0.000 0.813 7 D HN 0.458 nan 8.370 nan 0.000 0.430 8 R N 2.554 123.059 120.500 0.008 0.000 2.168 8 R HA -0.320 4.020 4.340 -0.000 0.000 0.242 8 R C 2.184 178.490 176.300 0.011 0.000 1.123 8 R CA 2.231 58.336 56.100 0.010 0.000 0.928 8 R CB -1.117 29.189 30.300 0.010 0.000 0.873 8 R HN 0.532 nan 8.270 nan 0.000 0.434 9 E N 1.218 121.425 120.200 0.010 0.000 2.095 9 E HA -0.325 4.025 4.350 -0.000 0.000 0.212 9 E C 2.370 178.977 176.600 0.011 0.000 1.044 9 E CA 2.934 59.340 56.400 0.011 0.000 0.857 9 E CB -1.069 28.637 29.700 0.010 0.000 0.764 9 E HN 0.767 nan 8.360 nan 0.000 0.462 10 K N -0.163 120.243 120.400 0.009 0.000 2.217 10 K HA 0.517 4.837 4.320 -0.000 0.000 0.202 10 K C 2.574 179.180 176.600 0.009 0.000 1.051 10 K CA 1.573 57.865 56.287 0.009 0.000 0.952 10 K CB -0.616 31.889 32.500 0.007 0.000 0.736 10 K HN 0.874 nan 8.250 nan 0.000 0.453 11 A N 0.208 123.034 122.820 0.010 0.000 1.930 11 A HA 0.231 4.551 4.320 -0.000 0.000 0.215 11 A C 2.319 179.910 177.584 0.013 0.000 1.176 11 A CA 1.300 53.344 52.037 0.011 0.000 0.632 11 A CB -0.238 18.768 19.000 0.010 0.000 0.819 11 A HN 0.434 nan 8.150 nan 0.000 0.445 12 L N 0.103 121.335 121.223 0.014 0.000 1.988 12 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 12 L C 2.220 179.101 176.870 0.018 0.000 1.071 12 L CA 2.296 57.147 54.840 0.017 0.000 0.744 12 L CB -0.559 41.511 42.059 0.017 0.000 0.893 12 L HN 0.477 nan 8.230 nan 0.000 0.433 13 E N -0.543 119.667 120.200 0.016 0.000 2.153 13 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 13 E C 2.380 178.988 176.600 0.014 0.000 0.988 13 E CA 1.507 57.916 56.400 0.015 0.000 0.811 13 E CB -0.453 29.255 29.700 0.013 0.000 0.746 13 E HN 0.587 nan 8.360 nan 0.000 0.466 14 L N 1.118 122.349 121.223 0.012 0.000 1.943 14 L HA -0.068 4.271 4.340 -0.000 0.000 0.215 14 L C 2.694 179.572 176.870 0.012 0.000 1.074 14 L CA 2.601 57.447 54.840 0.010 0.000 0.759 14 L CB -1.942 40.123 42.059 0.009 0.000 0.888 14 L HN 0.305 nan 8.230 nan 0.000 0.433 15 A N -1.259 121.571 122.820 0.016 0.000 1.877 15 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 15 A C 2.521 180.123 177.584 0.031 0.000 1.186 15 A CA 2.355 54.406 52.037 0.022 0.000 0.620 15 A CB -0.634 18.381 19.000 0.026 0.000 0.822 15 A HN 0.853 nan 8.150 nan 0.000 0.443 16 M N -0.281 119.338 119.600 0.031 0.000 2.143 16 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 16 M C 2.086 178.408 176.300 0.036 0.000 1.071 16 M CA 1.945 57.268 55.300 0.037 0.000 1.088 16 M CB -0.182 32.437 32.600 0.030 0.000 1.360 16 M HN 0.434 nan 8.290 nan 0.000 0.404 17 A N -0.665 122.169 122.820 0.023 0.000 1.898 17 A HA -0.123 4.196 4.320 -0.000 0.000 0.214 17 A C 1.958 179.547 177.584 0.007 0.000 1.183 17 A CA 1.065 53.111 52.037 0.015 0.000 0.622 17 A CB -0.663 18.342 19.000 0.008 0.000 0.824 17 A HN 0.587 nan 8.150 nan 0.000 0.444 18 Q N -0.266 119.537 119.800 0.006 0.000 2.376 18 Q HA -0.166 4.174 4.340 -0.000 0.000 0.211 18 Q C 1.890 177.880 176.000 -0.016 0.000 0.986 18 Q CA 1.193 56.990 55.803 -0.010 0.000 0.886 18 Q CB -0.338 28.399 28.738 -0.001 0.000 0.927 18 Q HN 0.800 nan 8.270 nan 0.000 0.457 19 I N 0.470 121.058 120.570 0.031 0.000 2.270 19 I HA -0.221 3.949 4.170 -0.000 0.000 0.239 19 I C 1.619 177.770 176.117 0.057 0.000 1.080 19 I CA 0.826 62.182 61.300 0.094 0.000 1.383 19 I CB -0.333 37.768 38.000 0.169 0.000 1.097 19 I HN 0.037 nan 8.210 nan 0.000 0.420 20 D N 1.790 122.222 120.400 0.055 0.000 2.158 20 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 20 D C 2.253 178.537 176.300 -0.027 0.000 0.995 20 D CA 1.970 55.995 54.000 0.041 0.000 0.846 20 D CB -0.434 40.384 40.800 0.030 0.000 0.941 20 D HN 0.357 nan 8.370 nan 0.000 0.456 21 K N 1.240 121.603 120.400 -0.062 0.000 2.152 21 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 21 K C 1.788 178.271 176.600 -0.195 0.000 1.048 21 K CA 1.279 57.507 56.287 -0.098 0.000 0.933 21 K CB -0.679 31.771 32.500 -0.083 0.000 0.721 21 K HN 0.198 nan 8.250 nan 0.000 0.447 22 N N -1.302 117.179 118.700 -0.364 0.000 2.388 22 N HA 0.116 4.856 4.740 -0.000 0.000 0.176 22 N C -0.486 174.415 175.510 -1.016 0.000 1.062 22 N CA 0.604 53.192 53.050 -0.770 0.000 0.895 22 N CB 0.511 38.307 38.487 -1.152 0.000 1.018 22 N HN 0.435 nan 8.380 nan 0.000 0.456 23 F N 0.280 120.231 119.950 0.001 0.000 2.619 23 F HA 0.422 4.949 4.527 -0.000 0.000 0.382 23 F C 1.138 176.941 175.800 0.006 0.000 1.466 23 F CA -0.696 57.305 58.000 0.002 0.000 1.137 23 F CB 0.463 39.461 39.000 -0.003 0.000 1.205 23 F HN -0.077 nan 8.300 nan 0.000 0.525 24 G N 0.804 109.659 108.800 0.092 0.000 2.598 24 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.244 24 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.244 24 G C 0.817 175.756 174.900 0.066 0.000 1.302 24 G CA 0.390 45.534 45.100 0.073 0.000 0.903 24 G HN 0.608 nan 8.290 nan 0.000 0.575 25 K N -0.946 119.487 120.400 0.055 0.000 2.065 25 K HA 0.527 4.847 4.320 -0.000 0.000 0.211 25 K C 3.146 179.774 176.600 0.048 0.000 1.025 25 K CA 1.774 58.087 56.287 0.043 0.000 0.948 25 K CB -1.236 31.283 32.500 0.030 0.000 0.798 25 K HN 2.283 nan 8.250 nan 0.000 0.450 26 G N 1.811 110.634 108.800 0.038 0.000 2.657 26 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.210 26 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.210 26 G C 1.635 176.556 174.900 0.034 0.000 1.145 26 G CA 1.575 46.690 45.100 0.025 0.000 0.776 26 G HN 0.762 nan 8.290 nan 0.000 0.540 27 S N -1.151 114.590 115.700 0.068 0.000 2.407 27 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 27 S C 0.693 175.322 174.600 0.049 0.000 1.036 27 S CA 1.178 59.428 58.200 0.083 0.000 1.013 27 S CB -0.135 63.180 63.200 0.193 0.000 0.820 27 S HN 0.267 nan 8.310 nan 0.000 0.476 28 V N 0.928 120.869 119.914 0.045 0.000 2.969 28 V HA 0.645 4.764 4.120 -0.000 0.000 0.304 28 V C -0.569 175.538 176.094 0.021 0.000 1.192 28 V CA -0.814 61.505 62.300 0.032 0.000 0.962 28 V CB 1.877 33.727 31.823 0.045 0.000 1.045 28 V HN 0.422 nan 8.190 nan 0.000 0.428 29 M N 2.535 122.143 119.600 0.013 0.000 2.773 29 M HA 0.603 5.083 4.480 -0.000 0.000 0.270 29 M C -1.274 175.034 176.300 0.013 0.000 1.238 29 M CA -0.726 54.578 55.300 0.007 0.000 0.832 29 M CB 3.344 35.936 32.600 -0.014 0.000 1.672 29 M HN 0.507 nan 8.290 nan 0.000 0.480 30 R N 0.851 121.359 120.500 0.013 0.000 2.480 30 R HA 0.516 4.856 4.340 -0.000 0.000 0.306 30 R C 0.571 176.883 176.300 0.021 0.000 0.958 30 R CA -0.497 55.616 56.100 0.023 0.000 0.861 30 R CB 1.518 31.831 30.300 0.023 0.000 1.171 30 R HN 0.679 nan 8.270 nan 0.000 0.445 31 L N 1.695 122.939 121.223 0.035 0.000 2.351 31 L HA -0.161 4.178 4.340 -0.000 0.000 0.220 31 L C 1.947 178.838 176.870 0.035 0.000 1.127 31 L CA 1.490 56.354 54.840 0.041 0.000 0.786 31 L CB -0.490 41.617 42.059 0.080 0.000 0.914 31 L HN 0.886 nan 8.230 nan 0.000 0.443 32 G N -0.377 108.441 108.800 0.030 0.000 2.456 32 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.213 32 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.213 32 G C 0.337 175.250 174.900 0.022 0.000 1.215 32 G CA -0.349 44.767 45.100 0.027 0.000 0.805 32 G HN 0.375 nan 8.290 nan 0.000 0.537 33 E N 0.804 121.015 120.200 0.018 0.000 3.513 33 E HA -0.116 4.234 4.350 -0.000 0.000 0.295 33 E C 0.714 177.323 176.600 0.015 0.000 0.838 33 E CA 0.343 56.752 56.400 0.015 0.000 0.995 33 E CB 0.489 30.196 29.700 0.012 0.000 0.968 33 E HN 0.402 nan 8.360 nan 0.000 0.532 34 E N 2.168 122.378 120.200 0.016 0.000 2.251 34 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 34 E C 1.435 178.044 176.600 0.015 0.000 0.964 34 E CA 0.900 57.310 56.400 0.017 0.000 0.868 34 E CB -0.140 29.571 29.700 0.019 0.000 0.828 34 E HN 0.522 nan 8.360 nan 0.000 0.481 35 V N -0.462 119.460 119.914 0.013 0.000 3.355 35 V HA -0.192 3.927 4.120 -0.000 0.000 0.265 35 V C 0.716 176.817 176.094 0.011 0.000 1.197 35 V CA 2.712 65.020 62.300 0.012 0.000 1.141 35 V CB -1.641 30.189 31.823 0.011 0.000 1.226 35 V HN 0.732 nan 8.190 nan 0.000 0.437 36 R N -2.297 118.210 120.500 0.010 0.000 4.027 36 R HA 0.668 5.008 4.340 -0.000 0.000 0.221 36 R C 0.842 177.147 176.300 0.009 0.000 0.761 36 R CA 1.839 57.944 56.100 0.010 0.000 0.678 36 R CB -1.688 28.617 30.300 0.010 0.000 1.629 36 R HN 3.063 nan 8.270 nan 0.000 0.411 37 Q N -2.303 117.502 119.800 0.009 0.000 2.218 37 Q HA 0.598 4.938 4.340 -0.000 0.000 0.226 37 Q C -0.773 175.232 176.000 0.008 0.000 0.682 37 Q CA 1.511 57.319 55.803 0.008 0.000 1.504 37 Q CB -2.265 26.479 28.738 0.009 0.000 0.854 37 Q HN 3.031 nan 8.270 nan 0.000 1.032 38 P HA 1.183 nan 4.420 nan 0.000 0.327 38 P C -1.266 176.038 177.300 0.006 0.000 1.128 38 P CA 1.248 64.352 63.100 0.007 0.000 1.658 38 P CB -0.499 31.206 31.700 0.008 0.000 2.391 39 I N -3.321 117.252 120.570 0.005 0.000 2.529 39 I HA 0.853 5.023 4.170 -0.000 0.000 0.313 39 I C -0.104 176.015 176.117 0.003 0.000 2.227 39 I CA 0.105 61.407 61.300 0.004 0.000 0.966 39 I CB 0.425 38.426 38.000 0.002 0.000 1.615 39 I HN 1.617 nan 8.210 nan 0.000 0.641 40 S N -0.778 114.923 115.700 0.001 0.000 3.024 40 S HA 0.636 5.105 4.470 -0.000 0.000 0.226 40 S C -1.238 173.361 174.600 -0.001 0.000 0.568 40 S CA 0.548 58.748 58.200 -0.000 0.000 0.954 40 S CB -0.248 62.953 63.200 0.002 0.000 1.160 40 S HN 2.633 nan 8.310 nan 0.000 0.624 41 V N 4.798 124.709 119.914 -0.004 0.000 2.841 41 V HA 0.354 4.474 4.120 -0.000 0.000 0.251 41 V C -1.852 174.235 176.094 -0.012 0.000 1.757 41 V CA -0.485 61.812 62.300 -0.006 0.000 0.865 41 V CB 0.976 32.796 31.823 -0.006 0.000 1.254 41 V HN 0.823 nan 8.190 nan 0.000 0.483 42 I N 8.469 129.031 120.570 -0.013 0.000 2.312 42 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 42 I C -2.196 173.904 176.117 -0.028 0.000 1.008 42 I CA -2.032 59.257 61.300 -0.018 0.000 1.226 42 I CB 1.976 39.968 38.000 -0.015 0.000 1.371 42 I HN 0.438 nan 8.210 nan 0.000 0.468 43 P HA -0.052 nan 4.420 nan 0.000 0.266 43 P C 0.650 177.905 177.300 -0.075 0.000 1.193 43 P CA 0.293 63.357 63.100 -0.060 0.000 0.770 43 P CB 0.495 32.157 31.700 -0.063 0.000 0.836 44 T N -1.690 112.795 114.554 -0.116 0.000 3.044 44 T HA 0.337 4.686 4.350 -0.000 0.000 0.260 44 T C 1.317 175.828 174.700 -0.315 0.000 1.019 44 T CA 0.352 62.360 62.100 -0.153 0.000 0.921 44 T CB -0.548 68.239 68.868 -0.135 0.000 1.053 44 T HN 0.617 nan 8.240 nan 0.000 0.533 45 G N 1.036 109.643 108.800 -0.323 0.000 2.205 45 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.261 45 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.261 45 G C 0.222 174.828 174.900 -0.490 0.000 0.980 45 G CA 0.249 45.051 45.100 -0.497 0.000 0.632 45 G HN 1.068 nan 8.290 nan 0.000 0.533 46 S N -0.038 115.410 115.700 -0.420 0.000 2.667 46 S HA 0.554 5.023 4.470 -0.000 0.000 0.304 46 S C 1.286 175.790 174.600 -0.161 0.000 1.135 46 S CA 0.088 58.076 58.200 -0.353 0.000 1.125 46 S CB 0.722 63.582 63.200 -0.567 0.000 0.996 46 S HN 0.910 nan 8.310 nan 0.000 0.474 47 I N 5.820 126.315 120.570 -0.124 0.000 2.208 47 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 47 I C 2.393 178.486 176.117 -0.040 0.000 1.097 47 I CA 2.584 63.832 61.300 -0.086 0.000 1.363 47 I CB -0.609 37.332 38.000 -0.098 0.000 1.051 47 I HN 0.815 nan 8.210 nan 0.000 0.413 48 S N 0.286 115.984 115.700 -0.002 0.000 2.387 48 S HA -0.234 4.236 4.470 -0.000 0.000 0.230 48 S C 2.013 176.657 174.600 0.073 0.000 1.035 48 S CA 1.582 59.808 58.200 0.044 0.000 1.014 48 S CB -1.159 62.101 63.200 0.101 0.000 0.836 48 S HN 0.496 nan 8.310 nan 0.000 0.466 49 L N 1.968 123.250 121.223 0.098 0.000 2.179 49 L HA 0.119 4.458 4.340 -0.000 0.000 0.208 49 L C 1.526 178.418 176.870 0.037 0.000 1.096 49 L CA 1.724 56.625 54.840 0.103 0.000 0.779 49 L CB -0.749 41.397 42.059 0.145 0.000 0.922 49 L HN 0.069 nan 8.230 nan 0.000 0.443 50 D N -0.339 120.062 120.400 0.001 0.000 2.097 50 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 50 D C 2.277 178.579 176.300 0.004 0.000 0.984 50 D CA 1.980 55.974 54.000 -0.010 0.000 0.826 50 D CB -0.468 40.312 40.800 -0.033 0.000 0.973 50 D HN 0.395 nan 8.370 nan 0.000 0.460 51 V N -0.795 119.124 119.914 0.008 0.000 2.759 51 V HA 0.072 4.192 4.120 -0.000 0.000 0.256 51 V C 2.026 178.141 176.094 0.034 0.000 1.080 51 V CA 1.528 63.841 62.300 0.023 0.000 1.101 51 V CB -0.908 30.932 31.823 0.028 0.000 0.698 51 V HN 0.107 nan 8.190 nan 0.000 0.477 52 A N -0.371 122.470 122.820 0.035 0.000 2.218 52 A HA 0.412 4.731 4.320 -0.000 0.000 0.209 52 A C 1.981 179.583 177.584 0.029 0.000 1.168 52 A CA 0.713 52.775 52.037 0.040 0.000 0.804 52 A CB -0.332 18.697 19.000 0.049 0.000 0.834 52 A HN 0.558 nan 8.150 nan 0.000 0.482 53 L N -1.952 119.284 121.223 0.022 0.000 2.590 53 L HA 0.243 4.583 4.340 -0.000 0.000 0.227 53 L C 1.832 178.706 176.870 0.007 0.000 1.099 53 L CA 0.730 55.578 54.840 0.012 0.000 0.872 53 L CB 0.236 42.302 42.059 0.011 0.000 1.088 53 L HN 0.505 nan 8.230 nan 0.000 0.479 54 G N 1.300 110.107 108.800 0.012 0.000 2.184 54 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.264 54 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.264 54 G C 0.850 175.756 174.900 0.010 0.000 0.975 54 G CA 0.796 45.903 45.100 0.012 0.000 0.642 54 G HN 0.532 nan 8.290 nan 0.000 0.536 55 I N -4.225 116.349 120.570 0.006 0.000 4.442 55 I HA 0.577 4.746 4.170 -0.000 0.000 0.331 55 I C 1.438 177.555 176.117 -0.000 0.000 1.364 55 I CA 0.415 61.718 61.300 0.004 0.000 1.207 55 I CB 0.606 38.608 38.000 0.004 0.000 1.298 55 I HN 1.175 nan 8.210 nan 0.000 0.463 56 G N 1.267 110.066 108.800 -0.002 0.000 2.136 56 G HA2 0.106 4.065 3.960 -0.000 0.000 0.242 56 G HA3 0.106 4.065 3.960 -0.000 0.000 0.242 56 G C 0.436 175.324 174.900 -0.019 0.000 0.989 56 G CA 0.005 45.099 45.100 -0.012 0.000 0.682 56 G HN 1.494 nan 8.290 nan 0.000 0.522 57 G N -1.718 107.074 108.800 -0.014 0.000 2.369 57 G HA2 0.442 4.402 3.960 -0.000 0.000 0.307 57 G HA3 0.442 4.402 3.960 -0.000 0.000 0.307 57 G C -0.411 174.484 174.900 -0.008 0.000 1.327 57 G CA -0.484 44.605 45.100 -0.019 0.000 0.963 57 G HN 1.062 nan 8.290 nan 0.000 0.590 58 L N 2.204 123.422 121.223 -0.007 0.000 2.455 58 L HA 0.306 4.645 4.340 -0.000 0.000 0.272 58 L C -1.349 175.523 176.870 0.003 0.000 1.174 58 L CA -1.287 53.554 54.840 0.003 0.000 0.869 58 L CB 0.434 42.495 42.059 0.004 0.000 1.130 58 L HN 0.387 nan 8.230 nan 0.000 0.474 59 P HA 0.111 nan 4.420 nan 0.000 0.272 59 P C -0.847 176.459 177.300 0.010 0.000 1.223 59 P CA -0.287 62.819 63.100 0.010 0.000 0.784 59 P CB 0.723 32.433 31.700 0.016 0.000 0.923 60 R N 0.254 120.758 120.500 0.007 0.000 2.500 60 R HA 0.499 4.838 4.340 -0.000 0.000 0.277 60 R C 1.153 177.460 176.300 0.011 0.000 1.026 60 R CA 0.215 56.318 56.100 0.005 0.000 1.058 60 R CB 0.280 30.581 30.300 0.001 0.000 1.078 60 R HN 0.827 nan 8.270 nan 0.000 0.509 61 G N 1.149 109.955 108.800 0.010 0.000 2.148 61 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 61 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 61 G C -0.075 174.844 174.900 0.031 0.000 0.981 61 G CA -0.098 45.012 45.100 0.017 0.000 0.670 61 G HN 0.363 nan 8.290 nan 0.000 0.528 62 R N -0.666 119.855 120.500 0.035 0.000 2.832 62 R HA 0.712 5.052 4.340 -0.000 0.000 0.271 62 R C -0.209 176.132 176.300 0.070 0.000 0.996 62 R CA -0.761 55.373 56.100 0.056 0.000 0.977 62 R CB 1.670 32.001 30.300 0.052 0.000 1.168 62 R HN 0.512 nan 8.270 nan 0.000 0.482 63 V N 3.566 123.546 119.914 0.110 0.000 2.407 63 V HA 0.518 4.638 4.120 -0.000 0.000 0.278 63 V C -0.325 175.871 176.094 0.169 0.000 1.037 63 V CA -0.426 61.974 62.300 0.167 0.000 0.900 63 V CB 0.669 32.627 31.823 0.225 0.000 0.983 63 V HN 0.549 nan 8.190 nan 0.000 0.459 64 I N 5.935 126.609 120.570 0.174 0.000 2.509 64 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 64 I C -0.332 175.911 176.117 0.211 0.000 1.020 64 I CA -0.534 60.854 61.300 0.148 0.000 1.088 64 I CB 2.052 40.102 38.000 0.082 0.000 1.267 64 I HN 0.657 nan 8.210 nan 0.000 0.430 65 E N 6.624 126.934 120.200 0.184 0.000 2.187 65 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 65 E C -1.530 175.163 176.600 0.155 0.000 0.896 65 E CA -0.671 55.855 56.400 0.209 0.000 0.766 65 E CB 1.704 31.517 29.700 0.189 0.000 1.142 65 E HN 0.387 nan 8.360 nan 0.000 0.408 66 I N 5.509 126.167 120.570 0.147 0.000 2.466 66 I HA 0.221 4.391 4.170 -0.000 0.000 0.279 66 I C -0.801 175.377 176.117 0.102 0.000 1.033 66 I CA -0.824 60.516 61.300 0.067 0.000 1.123 66 I CB -0.320 37.716 38.000 0.059 0.000 1.237 66 I HN 0.445 nan 8.210 nan 0.000 0.460 67 Y N 3.579 123.911 120.300 0.053 0.000 2.487 67 Y HA 0.988 5.537 4.550 -0.000 0.000 0.337 67 Y C 0.198 176.120 175.900 0.037 0.000 1.076 67 Y CA -1.097 57.028 58.100 0.040 0.000 1.115 67 Y CB 2.041 40.514 38.460 0.021 0.000 1.235 67 Y HN 0.734 nan 8.280 nan 0.000 0.468 68 G N 1.599 110.531 108.800 0.221 0.000 2.313 68 G HA2 0.402 4.362 3.960 -0.000 0.000 0.296 68 G HA3 0.402 4.362 3.960 -0.000 0.000 0.296 68 G C -3.507 171.459 174.900 0.111 0.000 1.356 68 G CA -1.366 43.815 45.100 0.135 0.000 0.833 68 G HN 0.500 nan 8.290 nan 0.000 0.552 69 P HA 0.218 nan 4.420 nan 0.000 0.274 69 P C -0.232 177.097 177.300 0.048 0.000 1.264 69 P CA -0.309 62.824 63.100 0.056 0.000 0.795 69 P CB 0.455 32.179 31.700 0.041 0.000 1.064 70 E N 0.003 120.225 120.200 0.037 0.000 2.398 70 E HA 0.042 4.392 4.350 -0.000 0.000 0.263 70 E C 0.513 177.129 176.600 0.027 0.000 1.046 70 E CA 0.435 56.854 56.400 0.031 0.000 0.908 70 E CB -0.068 29.645 29.700 0.021 0.000 0.963 70 E HN 0.376 nan 8.360 nan 0.000 0.431 71 S N 0.537 116.253 115.700 0.027 0.000 3.270 71 S HA -0.209 4.261 4.470 -0.000 0.000 0.293 71 S C 1.333 175.954 174.600 0.035 0.000 1.278 71 S CA 1.085 59.298 58.200 0.022 0.000 1.038 71 S CB -1.119 62.086 63.200 0.008 0.000 1.218 71 S HN 0.519 nan 8.310 nan 0.000 0.659 72 S N 0.077 115.803 115.700 0.044 0.000 2.336 72 S HA 0.283 4.753 4.470 -0.000 0.000 0.214 72 S C 2.034 176.681 174.600 0.079 0.000 1.032 72 S CA 1.275 59.501 58.200 0.045 0.000 1.001 72 S CB -0.263 62.959 63.200 0.038 0.000 0.953 72 S HN 1.257 nan 8.310 nan 0.000 0.430 73 G N -0.220 108.643 108.800 0.105 0.000 3.827 73 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 73 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 73 G C 0.738 175.735 174.900 0.161 0.000 0.892 73 G CA 0.275 45.474 45.100 0.165 0.000 0.857 73 G HN 0.316 nan 8.290 nan 0.000 0.508 74 K N 0.924 121.398 120.400 0.123 0.000 2.169 74 K HA -0.203 4.117 4.320 -0.000 0.000 0.213 74 K C 2.391 179.062 176.600 0.117 0.000 1.050 74 K CA 2.575 58.927 56.287 0.108 0.000 0.935 74 K CB -0.658 31.895 32.500 0.088 0.000 0.722 74 K HN 0.376 nan 8.250 nan 0.000 0.468 75 T N 0.127 114.761 114.554 0.132 0.000 2.737 75 T HA -0.107 4.242 4.350 -0.000 0.000 0.265 75 T C 1.923 176.714 174.700 0.152 0.000 1.038 75 T CA 1.760 63.952 62.100 0.154 0.000 1.144 75 T CB -0.480 68.491 68.868 0.171 0.000 0.866 75 T HN 0.313 nan 8.240 nan 0.000 0.434 76 T N 2.204 116.863 114.554 0.175 0.000 2.720 76 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 76 T C 2.174 176.948 174.700 0.124 0.000 1.037 76 T CA 1.028 63.217 62.100 0.149 0.000 1.144 76 T CB -0.648 68.357 68.868 0.229 0.000 0.864 76 T HN 0.139 nan 8.240 nan 0.000 0.444 77 V N 1.933 121.931 119.914 0.139 0.000 2.220 77 V HA -0.227 3.892 4.120 -0.000 0.000 0.246 77 V C 2.926 179.075 176.094 0.092 0.000 1.049 77 V CA 1.893 64.250 62.300 0.096 0.000 1.003 77 V CB -1.474 30.396 31.823 0.079 0.000 0.634 77 V HN 0.555 nan 8.190 nan 0.000 0.444 78 A N -0.036 122.831 122.820 0.079 0.000 1.881 78 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 78 A C 2.224 179.847 177.584 0.066 0.000 1.215 78 A CA 2.591 54.666 52.037 0.064 0.000 0.648 78 A CB -0.904 18.139 19.000 0.072 0.000 0.832 78 A HN 0.523 nan 8.150 nan 0.000 0.455 79 L N -1.745 119.512 121.223 0.058 0.000 2.043 79 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 79 L C 2.751 179.582 176.870 -0.065 0.000 1.075 79 L CA 1.652 56.483 54.840 -0.014 0.000 0.752 79 L CB -0.886 41.110 42.059 -0.105 0.000 0.891 79 L HN 0.514 nan 8.230 nan 0.000 0.432 80 H N -0.126 118.900 119.070 -0.075 0.000 2.293 80 H HA -0.132 4.423 4.556 -0.000 0.000 0.300 80 H C 2.294 177.578 175.328 -0.074 0.000 1.082 80 H CA 1.624 57.611 56.048 -0.101 0.000 1.308 80 H CB -0.184 29.497 29.762 -0.135 0.000 1.375 80 H HN 0.348 nan 8.280 nan 0.000 0.495 81 A N 0.715 123.583 122.820 0.081 0.000 1.927 81 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 81 A C 2.865 180.459 177.584 0.016 0.000 1.185 81 A CA 2.272 54.325 52.037 0.026 0.000 0.639 81 A CB -1.018 17.990 19.000 0.014 0.000 0.820 81 A HN 0.237 nan 8.150 nan 0.000 0.451 82 V N -0.269 119.656 119.914 0.019 0.000 2.223 82 V HA -0.255 3.864 4.120 -0.000 0.000 0.244 82 V C 3.029 179.122 176.094 -0.003 0.000 1.045 82 V CA 2.087 64.394 62.300 0.012 0.000 1.000 82 V CB -1.700 30.138 31.823 0.025 0.000 0.635 82 V HN 0.660 nan 8.190 nan 0.000 0.445 83 A N 0.705 123.516 122.820 -0.015 0.000 1.929 83 A HA -0.346 3.974 4.320 -0.000 0.000 0.221 83 A C 2.096 179.674 177.584 -0.010 0.000 1.211 83 A CA 2.666 54.690 52.037 -0.023 0.000 0.657 83 A CB -0.873 18.111 19.000 -0.026 0.000 0.827 83 A HN 0.679 nan 8.150 nan 0.000 0.462 84 N N -0.107 118.593 118.700 0.000 0.000 2.083 84 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 84 N C 1.916 177.418 175.510 -0.013 0.000 1.047 84 N CA 1.539 54.583 53.050 -0.010 0.000 0.845 84 N CB -0.744 37.733 38.487 -0.016 0.000 1.025 84 N HN 0.451 nan 8.380 nan 0.000 0.428 85 A N 0.979 123.793 122.820 -0.011 0.000 2.234 85 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 85 A C 2.095 179.672 177.584 -0.011 0.000 1.167 85 A CA 1.296 53.326 52.037 -0.011 0.000 0.698 85 A CB -0.447 18.547 19.000 -0.010 0.000 0.779 85 A HN 0.470 nan 8.150 nan 0.000 0.475 86 Q N -0.987 118.806 119.800 -0.012 0.000 2.263 86 Q HA 0.270 4.609 4.340 -0.000 0.000 0.196 86 Q C 1.729 177.719 176.000 -0.016 0.000 0.965 86 Q CA 0.694 56.489 55.803 -0.013 0.000 0.851 86 Q CB -0.120 28.609 28.738 -0.015 0.000 0.948 86 Q HN 0.481 nan 8.270 nan 0.000 0.516 87 A N -0.065 122.745 122.820 -0.018 0.000 2.236 87 A HA 0.313 4.633 4.320 -0.000 0.000 0.214 87 A C 1.019 178.593 177.584 -0.018 0.000 1.287 87 A CA 0.870 52.895 52.037 -0.019 0.000 0.909 87 A CB -0.457 18.530 19.000 -0.022 0.000 0.839 87 A HN 0.405 nan 8.150 nan 0.000 0.486 88 A N -2.015 120.796 122.820 -0.016 0.000 2.605 88 A HA 0.501 4.821 4.320 -0.000 0.000 0.292 88 A C 1.347 178.923 177.584 -0.012 0.000 1.055 88 A CA 0.704 52.732 52.037 -0.015 0.000 0.969 88 A CB -0.567 18.424 19.000 -0.015 0.000 1.236 88 A HN 1.756 nan 8.150 nan 0.000 0.534 89 G N -0.952 107.841 108.800 -0.012 0.000 2.148 89 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.254 89 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.254 89 G C 0.701 175.596 174.900 -0.010 0.000 0.981 89 G CA 0.358 45.452 45.100 -0.011 0.000 0.670 89 G HN 1.521 nan 8.290 nan 0.000 0.528 90 G N -0.724 108.070 108.800 -0.010 0.000 2.451 90 G HA2 0.641 4.601 3.960 -0.000 0.000 0.303 90 G HA3 0.641 4.601 3.960 -0.000 0.000 0.303 90 G C -0.029 174.866 174.900 -0.008 0.000 1.166 90 G CA -0.941 44.153 45.100 -0.009 0.000 0.884 90 G HN 0.601 nan 8.290 nan 0.000 0.514 91 I N 1.384 121.950 120.570 -0.007 0.000 2.321 91 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 91 I C 0.580 176.695 176.117 -0.003 0.000 0.998 91 I CA -0.547 60.750 61.300 -0.005 0.000 1.227 91 I CB 1.618 39.615 38.000 -0.005 0.000 1.368 91 I HN 0.468 nan 8.210 nan 0.000 0.466 92 A N 5.629 128.452 122.820 0.004 0.000 2.290 92 A HA 0.834 5.154 4.320 -0.000 0.000 0.310 92 A C -0.170 177.433 177.584 0.032 0.000 1.202 92 A CA -0.449 51.597 52.037 0.015 0.000 0.837 92 A CB 0.891 19.907 19.000 0.027 0.000 1.139 92 A HN 0.799 nan 8.150 nan 0.000 0.509 93 A N 2.110 124.945 122.820 0.025 0.000 2.304 93 A HA 0.671 4.991 4.320 -0.000 0.000 0.314 93 A C -1.201 176.415 177.584 0.054 0.000 1.187 93 A CA -0.334 51.725 52.037 0.037 0.000 0.810 93 A CB 0.400 19.398 19.000 -0.003 0.000 1.183 93 A HN 1.037 nan 8.150 nan 0.000 0.487 94 F N 3.440 123.367 119.950 -0.039 0.000 2.375 94 F HA 0.604 5.131 4.527 -0.000 0.000 0.361 94 F C -0.766 175.020 175.800 -0.024 0.000 1.117 94 F CA -1.197 56.781 58.000 -0.037 0.000 1.037 94 F CB 1.219 40.204 39.000 -0.025 0.000 1.192 94 F HN 0.382 nan 8.300 nan 0.000 0.452 95 I N 5.386 125.867 120.570 -0.147 0.000 2.241 95 I HA 0.112 4.282 4.170 -0.000 0.000 0.294 95 I C -0.312 175.842 176.117 0.062 0.000 1.145 95 I CA -0.240 61.054 61.300 -0.009 0.000 1.261 95 I CB 0.025 37.977 38.000 -0.080 0.000 1.475 95 I HN 0.427 nan 8.210 nan 0.000 0.533 96 D N 4.692 125.308 120.400 0.361 0.000 2.343 96 D HA 0.451 5.091 4.640 -0.000 0.000 0.255 96 D C 0.643 177.132 176.300 0.315 0.000 1.187 96 D CA 0.047 54.313 54.000 0.443 0.000 0.875 96 D CB 1.171 42.233 40.800 0.436 0.000 1.136 96 D HN 0.552 nan 8.370 nan 0.000 0.469 97 A N 4.009 126.977 122.820 0.247 0.000 2.551 97 A HA 0.131 4.451 4.320 -0.000 0.000 0.252 97 A C 1.245 178.799 177.584 -0.051 0.000 1.199 97 A CA -0.309 51.819 52.037 0.152 0.000 0.972 97 A CB 0.308 19.355 19.000 0.080 0.000 1.153 97 A HN 0.525 nan 8.150 nan 0.000 0.559 98 E N -0.154 120.080 120.200 0.056 0.000 2.413 98 E HA 0.077 4.426 4.350 -0.000 0.000 0.203 98 E C -0.570 176.028 176.600 -0.003 0.000 0.957 98 E CA 0.292 56.663 56.400 -0.047 0.000 0.950 98 E CB -0.266 29.473 29.700 0.065 0.000 0.957 98 E HN 0.789 nan 8.360 nan 0.000 0.497 99 H N -0.651 118.464 119.070 0.074 0.000 2.770 99 H HA -0.196 4.360 4.556 -0.000 0.000 0.309 99 H C 0.657 176.002 175.328 0.028 0.000 1.206 99 H CA 0.068 56.142 56.048 0.043 0.000 1.147 99 H CB -1.308 28.473 29.762 0.031 0.000 1.422 99 H HN 0.233 nan 8.280 nan 0.000 0.420 100 A N 0.337 123.242 122.820 0.142 0.000 2.390 100 A HA 0.207 4.526 4.320 -0.000 0.000 0.225 100 A C 0.782 178.390 177.584 0.040 0.000 1.232 100 A CA -0.249 51.834 52.037 0.077 0.000 0.964 100 A CB 0.622 19.664 19.000 0.069 0.000 1.064 100 A HN 0.210 nan 8.150 nan 0.000 0.525 101 L N 1.449 122.681 121.223 0.016 0.000 2.578 101 L HA 0.242 4.582 4.340 -0.000 0.000 0.279 101 L C -0.706 176.129 176.870 -0.058 0.000 1.227 101 L CA 0.453 55.250 54.840 -0.071 0.000 0.900 101 L CB 0.081 41.963 42.059 -0.295 0.000 1.144 101 L HN 0.217 nan 8.230 nan 0.000 0.496 102 D N 6.575 126.964 120.400 -0.019 0.000 2.461 102 D HA 0.364 5.004 4.640 -0.000 0.000 0.240 102 D C -2.020 174.288 176.300 0.013 0.000 1.094 102 D CA -2.116 51.887 54.000 0.004 0.000 0.868 102 D CB 1.794 42.608 40.800 0.024 0.000 1.062 102 D HN 0.337 nan 8.370 nan 0.000 0.530 103 P HA -0.155 nan 4.420 nan 0.000 0.216 103 P C 1.043 178.331 177.300 -0.021 0.000 1.157 103 P CA 1.002 64.072 63.100 -0.051 0.000 0.880 103 P CB 0.391 32.057 31.700 -0.057 0.000 0.791 104 E N -2.043 118.161 120.200 0.007 0.000 2.267 104 E HA -0.209 4.140 4.350 -0.000 0.000 0.197 104 E C 1.791 178.435 176.600 0.073 0.000 0.998 104 E CA 1.061 57.475 56.400 0.023 0.000 0.830 104 E CB -0.565 29.149 29.700 0.023 0.000 0.751 104 E HN 0.436 nan 8.360 nan 0.000 0.491 105 Y N 0.355 120.616 120.300 -0.066 0.000 2.343 105 Y HA 0.207 4.757 4.550 -0.000 0.000 0.294 105 Y C 2.182 178.025 175.900 -0.094 0.000 1.122 105 Y CA 0.783 58.840 58.100 -0.071 0.000 1.173 105 Y CB -0.322 38.100 38.460 -0.062 0.000 1.077 105 Y HN -0.046 nan 8.280 nan 0.000 0.542 106 A N 0.900 123.641 122.820 -0.132 0.000 1.930 106 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 106 A C 2.310 179.766 177.584 -0.214 0.000 1.175 106 A CA 2.449 54.341 52.037 -0.242 0.000 0.627 106 A CB -1.175 17.733 19.000 -0.153 0.000 0.815 106 A HN 0.415 nan 8.150 nan 0.000 0.443 107 K N 0.403 120.723 120.400 -0.134 0.000 2.097 107 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 107 K C 1.884 178.412 176.600 -0.119 0.000 1.049 107 K CA 1.866 58.090 56.287 -0.106 0.000 0.933 107 K CB -0.686 31.774 32.500 -0.066 0.000 0.717 107 K HN 0.540 nan 8.250 nan 0.000 0.442 108 K N 0.040 120.361 120.400 -0.132 0.000 2.632 108 K HA 0.178 4.498 4.320 -0.000 0.000 0.196 108 K C 0.713 177.197 176.600 -0.193 0.000 1.023 108 K CA 0.217 56.430 56.287 -0.123 0.000 1.098 108 K CB -0.265 32.196 32.500 -0.065 0.000 0.862 108 K HN 0.411 nan 8.250 nan 0.000 0.504 109 L N -2.093 118.978 121.223 -0.253 0.000 3.039 109 L HA 0.234 4.574 4.340 -0.000 0.000 0.269 109 L C 0.925 177.687 176.870 -0.181 0.000 1.169 109 L CA 0.357 55.017 54.840 -0.299 0.000 0.986 109 L CB 1.210 42.921 42.059 -0.579 0.000 1.377 109 L HN 0.375 nan 8.230 nan 0.000 0.575 110 G N 0.478 109.195 108.800 -0.138 0.000 2.205 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.180 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.180 110 G C 0.119 174.970 174.900 -0.082 0.000 1.004 110 G CA -0.147 44.901 45.100 -0.086 0.000 0.670 110 G HN -0.007 nan 8.290 nan 0.000 0.496 111 V N 1.744 121.593 119.914 -0.108 0.000 2.439 111 V HA 0.349 4.469 4.120 -0.000 0.000 0.271 111 V C 0.620 176.672 176.094 -0.070 0.000 1.040 111 V CA -0.393 61.855 62.300 -0.086 0.000 1.002 111 V CB 1.587 33.347 31.823 -0.105 0.000 1.000 111 V HN 0.310 nan 8.190 nan 0.000 0.477 112 D N 4.769 125.138 120.400 -0.051 0.000 2.597 112 D HA -0.022 4.618 4.640 -0.000 0.000 0.228 112 D C 1.659 177.933 176.300 -0.044 0.000 1.120 112 D CA 0.597 54.571 54.000 -0.043 0.000 1.083 112 D CB 0.646 41.427 40.800 -0.032 0.000 1.116 112 D HN 0.842 nan 8.370 nan 0.000 0.487 113 T N 0.478 114.998 114.554 -0.056 0.000 2.592 113 T HA -0.309 4.041 4.350 -0.000 0.000 0.267 113 T C 1.385 176.057 174.700 -0.046 0.000 1.060 113 T CA 1.385 63.448 62.100 -0.061 0.000 1.167 113 T CB -0.232 68.594 68.868 -0.069 0.000 0.863 113 T HN 0.226 nan 8.240 nan 0.000 0.431 114 D N 2.373 122.749 120.400 -0.040 0.000 2.248 114 D HA -0.142 4.497 4.640 -0.000 0.000 0.189 114 D C 1.973 178.257 176.300 -0.026 0.000 1.011 114 D CA 2.216 56.197 54.000 -0.032 0.000 0.868 114 D CB -0.705 40.079 40.800 -0.027 0.000 0.931 114 D HN 0.725 nan 8.370 nan 0.000 0.449 115 S N -0.019 115.667 115.700 -0.024 0.000 2.596 115 S HA 0.245 4.715 4.470 -0.000 0.000 0.248 115 S C 0.345 174.937 174.600 -0.014 0.000 1.162 115 S CA -0.639 57.550 58.200 -0.017 0.000 1.185 115 S CB -0.071 63.119 63.200 -0.016 0.000 0.833 115 S HN 0.184 nan 8.310 nan 0.000 0.472 116 L N 2.156 123.369 121.223 -0.017 0.000 2.325 116 L HA 0.547 4.886 4.340 -0.000 0.000 0.281 116 L C -0.933 175.939 176.870 0.003 0.000 1.004 116 L CA -0.789 54.047 54.840 -0.006 0.000 0.823 116 L CB 1.463 43.507 42.059 -0.025 0.000 1.236 116 L HN 0.353 nan 8.230 nan 0.000 0.415 117 L N 5.661 126.898 121.223 0.024 0.000 2.380 117 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 117 L C -0.312 176.597 176.870 0.064 0.000 1.138 117 L CA -0.456 54.403 54.840 0.031 0.000 0.832 117 L CB 1.338 43.415 42.059 0.030 0.000 1.124 117 L HN 0.357 nan 8.230 nan 0.000 0.454 118 V N 2.270 122.213 119.914 0.048 0.000 2.357 118 V HA 0.182 4.302 4.120 -0.000 0.000 0.281 118 V C 0.008 176.142 176.094 0.068 0.000 1.015 118 V CA -0.373 61.971 62.300 0.075 0.000 0.827 118 V CB 1.388 33.211 31.823 -0.000 0.000 1.018 118 V HN 0.794 nan 8.190 nan 0.000 0.432 119 S N 3.992 119.750 115.700 0.097 0.000 2.438 119 S HA 0.413 4.883 4.470 -0.000 0.000 0.293 119 S C -0.222 174.427 174.600 0.082 0.000 1.141 119 S CA -0.396 57.842 58.200 0.064 0.000 1.080 119 S CB 1.062 64.292 63.200 0.050 0.000 0.978 119 S HN 0.772 nan 8.310 nan 0.000 0.479 120 Q N 4.972 124.800 119.800 0.047 0.000 2.655 120 Q HA 0.327 4.667 4.340 -0.000 0.000 0.228 120 Q C -2.190 173.850 176.000 0.068 0.000 1.186 120 Q CA -2.030 53.804 55.803 0.051 0.000 1.004 120 Q CB 0.677 29.379 28.738 -0.060 0.000 1.242 120 Q HN 0.528 nan 8.270 nan 0.000 0.558 121 P HA -0.077 nan 4.420 nan 0.000 0.273 121 P C -0.233 177.128 177.300 0.101 0.000 1.252 121 P CA 0.227 63.375 63.100 0.081 0.000 0.809 121 P CB 0.748 32.493 31.700 0.075 0.000 1.017 122 D N -2.595 117.850 120.400 0.075 0.000 2.318 122 D HA 0.055 4.694 4.640 -0.000 0.000 0.294 122 D C -0.192 176.141 176.300 0.055 0.000 1.091 122 D CA 0.798 54.842 54.000 0.073 0.000 0.883 122 D CB 0.236 41.068 40.800 0.053 0.000 1.545 122 D HN 0.290 nan 8.370 nan 0.000 0.513 123 T N -0.176 114.405 114.554 0.046 0.000 2.829 123 T HA 0.443 4.793 4.350 -0.000 0.000 0.280 123 T C 1.272 175.994 174.700 0.037 0.000 0.999 123 T CA -0.500 61.621 62.100 0.036 0.000 0.983 123 T CB 2.179 71.064 68.868 0.028 0.000 0.968 123 T HN -0.011 nan 8.240 nan 0.000 0.446 124 G N 1.348 110.168 108.800 0.032 0.000 2.479 124 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 124 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 124 G C 1.085 176.005 174.900 0.034 0.000 1.115 124 G CA 0.723 45.844 45.100 0.035 0.000 0.757 124 G HN 0.791 nan 8.290 nan 0.000 0.560 125 E N -0.450 119.766 120.200 0.027 0.000 2.051 125 E HA -0.081 4.269 4.350 -0.000 0.000 0.189 125 E C 2.406 179.022 176.600 0.025 0.000 0.979 125 E CA 0.710 57.124 56.400 0.023 0.000 0.803 125 E CB -0.227 29.484 29.700 0.018 0.000 0.761 125 E HN 0.485 nan 8.360 nan 0.000 0.451 126 Q N 0.935 120.751 119.800 0.027 0.000 2.124 126 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 126 Q C 2.160 178.178 176.000 0.030 0.000 0.977 126 Q CA 1.379 57.198 55.803 0.026 0.000 0.850 126 Q CB -0.106 28.649 28.738 0.028 0.000 0.901 126 Q HN 0.235 nan 8.270 nan 0.000 0.429 127 A N 1.336 124.179 122.820 0.038 0.000 1.865 127 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 127 A C 2.085 179.692 177.584 0.038 0.000 1.191 127 A CA 1.519 53.581 52.037 0.042 0.000 0.623 127 A CB -0.900 18.131 19.000 0.053 0.000 0.826 127 A HN 0.471 nan 8.150 nan 0.000 0.444 128 L N -0.832 120.419 121.223 0.047 0.000 2.265 128 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 128 L C 2.575 179.464 176.870 0.031 0.000 1.117 128 L CA 0.912 55.784 54.840 0.053 0.000 0.782 128 L CB -0.683 41.411 42.059 0.058 0.000 0.914 128 L HN 0.377 nan 8.230 nan 0.000 0.441 129 E N 0.895 121.109 120.200 0.024 0.000 2.005 129 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 129 E C 2.113 178.720 176.600 0.012 0.000 0.987 129 E CA 1.431 57.840 56.400 0.016 0.000 0.814 129 E CB -0.405 29.304 29.700 0.015 0.000 0.772 129 E HN 0.493 nan 8.360 nan 0.000 0.453 130 I N 0.056 120.633 120.570 0.013 0.000 2.399 130 I HA -0.185 3.984 4.170 -0.000 0.000 0.254 130 I C 1.986 178.104 176.117 0.002 0.000 1.146 130 I CA 1.953 63.258 61.300 0.009 0.000 1.412 130 I CB -0.481 37.528 38.000 0.014 0.000 1.076 130 I HN -0.011 nan 8.210 nan 0.000 0.432 131 A N 0.260 123.081 122.820 0.000 0.000 1.929 131 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 131 A C 2.217 179.791 177.584 -0.016 0.000 1.176 131 A CA 1.641 53.666 52.037 -0.019 0.000 0.628 131 A CB -0.955 18.033 19.000 -0.021 0.000 0.816 131 A HN 0.668 nan 8.150 nan 0.000 0.444 132 D N -0.589 119.811 120.400 0.000 0.000 2.137 132 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 132 D C 1.991 178.289 176.300 -0.004 0.000 0.970 132 D CA 1.160 55.161 54.000 0.000 0.000 0.837 132 D CB -0.125 40.678 40.800 0.005 0.000 0.981 132 D HN 0.444 nan 8.370 nan 0.000 0.475 133 M N 0.083 119.682 119.600 -0.002 0.000 2.067 133 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 133 M C 2.207 178.504 176.300 -0.005 0.000 1.069 133 M CA 0.790 56.089 55.300 -0.002 0.000 1.117 133 M CB -0.203 32.397 32.600 0.001 0.000 1.334 133 M HN 0.074 nan 8.290 nan 0.000 0.407 134 L N -0.007 121.212 121.223 -0.008 0.000 2.263 134 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 134 L C 2.234 179.095 176.870 -0.015 0.000 1.111 134 L CA 1.367 56.200 54.840 -0.011 0.000 0.773 134 L CB -1.255 40.796 42.059 -0.014 0.000 0.906 134 L HN 0.182 nan 8.230 nan 0.000 0.439 135 V N -0.795 119.109 119.914 -0.016 0.000 2.379 135 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 135 V C 2.510 178.598 176.094 -0.009 0.000 1.035 135 V CA 1.104 63.394 62.300 -0.017 0.000 1.035 135 V CB -0.331 31.483 31.823 -0.016 0.000 0.673 135 V HN 0.395 nan 8.190 nan 0.000 0.457 136 R N 1.159 121.655 120.500 -0.006 0.000 2.148 136 R HA -0.095 4.245 4.340 -0.000 0.000 0.227 136 R C 2.180 178.478 176.300 -0.003 0.000 1.103 136 R CA 1.405 57.502 56.100 -0.003 0.000 0.983 136 R CB -0.568 29.731 30.300 -0.002 0.000 0.874 136 R HN 0.635 nan 8.270 nan 0.000 0.451 137 S N 0.276 115.973 115.700 -0.004 0.000 2.711 137 S HA -0.016 4.454 4.470 -0.000 0.000 0.237 137 S C 1.664 176.262 174.600 -0.004 0.000 0.971 137 S CA 0.494 58.691 58.200 -0.004 0.000 0.964 137 S CB -0.449 62.748 63.200 -0.004 0.000 0.775 137 S HN 0.544 nan 8.310 nan 0.000 0.540 138 G N 1.255 110.053 108.800 -0.004 0.000 2.418 138 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.259 138 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.259 138 G C 1.249 176.145 174.900 -0.005 0.000 0.989 138 G CA 0.751 45.849 45.100 -0.004 0.000 0.646 138 G HN 1.254 nan 8.290 nan 0.000 0.570 139 A N 0.130 122.947 122.820 -0.006 0.000 1.873 139 A HA 0.405 4.725 4.320 -0.000 0.000 0.215 139 A C 1.394 178.974 177.584 -0.007 0.000 1.186 139 A CA 1.201 53.234 52.037 -0.006 0.000 0.616 139 A CB -0.120 18.877 19.000 -0.005 0.000 0.823 139 A HN 0.495 nan 8.150 nan 0.000 0.442 140 L N 0.561 121.778 121.223 -0.010 0.000 2.461 140 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 140 L C 0.201 177.062 176.870 -0.014 0.000 1.197 140 L CA 0.806 55.638 54.840 -0.013 0.000 0.836 140 L CB 0.375 42.423 42.059 -0.019 0.000 1.105 140 L HN 0.370 nan 8.230 nan 0.000 0.477 141 D N 1.068 121.459 120.400 -0.015 0.000 2.469 141 D HA 0.280 4.920 4.640 -0.000 0.000 0.240 141 D C 0.252 176.539 176.300 -0.021 0.000 1.087 141 D CA 0.197 54.188 54.000 -0.015 0.000 0.876 141 D CB 1.324 42.117 40.800 -0.011 0.000 1.160 141 D HN 0.323 nan 8.370 nan 0.000 0.497 142 I N 0.929 121.483 120.570 -0.027 0.000 2.610 142 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 142 I C -1.999 174.083 176.117 -0.058 0.000 1.163 142 I CA -0.819 60.457 61.300 -0.040 0.000 1.044 142 I CB 1.868 39.851 38.000 -0.028 0.000 1.251 142 I HN -0.198 nan 8.210 nan 0.000 0.424 143 I N 7.955 128.463 120.570 -0.104 0.000 2.608 143 I HA 0.601 4.771 4.170 -0.000 0.000 0.295 143 I C -1.746 174.218 176.117 -0.256 0.000 1.049 143 I CA -0.685 60.524 61.300 -0.152 0.000 1.063 143 I CB 2.070 39.973 38.000 -0.160 0.000 1.248 143 I HN 0.424 nan 8.210 nan 0.000 0.424 144 V N 8.468 128.182 119.914 -0.333 0.000 2.524 144 V HA 0.491 4.611 4.120 -0.000 0.000 0.297 144 V C -0.973 174.704 176.094 -0.695 0.000 1.035 144 V CA -0.549 61.468 62.300 -0.472 0.000 0.867 144 V CB 1.648 33.255 31.823 -0.360 0.000 1.004 144 V HN 0.481 nan 8.190 nan 0.000 0.426 145 I N 5.164 125.371 120.570 -0.605 0.000 2.342 145 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 145 I C 0.031 175.955 176.117 -0.322 0.000 1.010 145 I CA -0.105 60.928 61.300 -0.445 0.000 1.308 145 I CB 1.072 38.897 38.000 -0.292 0.000 1.400 145 I HN 0.621 nan 8.210 nan 0.000 0.488 146 D N 5.130 125.358 120.400 -0.286 0.000 2.412 146 D HA 0.346 4.986 4.640 -0.000 0.000 0.224 146 D C -0.565 175.754 176.300 0.032 0.000 1.093 146 D CA 0.133 54.089 54.000 -0.073 0.000 0.850 146 D CB 0.632 41.499 40.800 0.111 0.000 1.046 146 D HN 0.554 nan 8.370 nan 0.000 0.507 147 S N 1.974 117.709 115.700 0.059 0.000 3.225 147 S HA -0.100 4.370 4.470 -0.000 0.000 0.812 147 S C 0.750 175.401 174.600 0.085 0.000 0.610 147 S CA -0.198 58.044 58.200 0.070 0.000 1.518 147 S CB -0.809 62.421 63.200 0.049 0.000 1.023 147 S HN 0.335 nan 8.310 nan 0.000 0.891 148 V N 2.580 122.551 119.914 0.095 0.000 3.573 148 V HA -0.010 4.110 4.120 -0.000 0.000 0.270 148 V C 2.011 178.124 176.094 0.030 0.000 1.221 148 V CA 1.856 64.199 62.300 0.072 0.000 1.163 148 V CB -0.350 31.493 31.823 0.033 0.000 0.847 148 V HN 0.954 nan 8.190 nan 0.000 0.468 149 A N 0.560 123.399 122.820 0.032 0.000 1.862 149 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 149 A C 2.243 179.833 177.584 0.011 0.000 1.220 149 A CA 1.066 53.111 52.037 0.014 0.000 0.616 149 A CB -0.703 18.305 19.000 0.014 0.000 0.878 149 A HN 0.517 nan 8.150 nan 0.000 0.453 150 A N -0.926 121.901 122.820 0.012 0.000 2.277 150 A HA 0.170 4.490 4.320 -0.000 0.000 0.208 150 A C 0.847 178.439 177.584 0.013 0.000 1.202 150 A CA 0.565 52.602 52.037 -0.000 0.000 0.762 150 A CB -0.588 18.402 19.000 -0.017 0.000 0.770 150 A HN 0.310 nan 8.150 nan 0.000 0.487 151 L N 1.174 122.411 121.223 0.023 0.000 2.955 151 L HA 0.133 4.473 4.340 -0.000 0.000 0.238 151 L C 0.493 177.375 176.870 0.019 0.000 1.359 151 L CA -0.050 54.808 54.840 0.030 0.000 1.214 151 L CB -0.540 41.545 42.059 0.042 0.000 1.600 151 L HN 0.296 nan 8.230 nan 0.000 0.442 152 V N -1.221 118.701 119.914 0.014 0.000 2.715 152 V HA 0.382 4.501 4.120 -0.000 0.000 0.299 152 V C -1.969 174.134 176.094 0.014 0.000 1.054 152 V CA -1.571 60.735 62.300 0.010 0.000 1.077 152 V CB 0.123 31.950 31.823 0.006 0.000 0.972 152 V HN 0.214 nan 8.190 nan 0.000 0.484 153 P HA 0.292 nan 4.420 nan 0.000 0.288 153 P C 0.678 177.986 177.300 0.013 0.000 1.291 153 P CA -0.504 62.603 63.100 0.012 0.000 0.766 153 P CB 0.495 32.201 31.700 0.009 0.000 1.242 154 R N 0.398 120.905 120.500 0.013 0.000 2.075 154 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 154 R C 0.996 177.303 176.300 0.011 0.000 1.140 154 R CA 1.724 57.832 56.100 0.013 0.000 0.928 154 R CB -1.472 28.835 30.300 0.011 0.000 0.834 154 R HN 0.563 nan 8.270 nan 0.000 0.429 155 A N 0.159 122.985 122.820 0.009 0.000 2.407 155 A HA 0.010 4.330 4.320 -0.000 0.000 0.257 155 A C 0.610 178.199 177.584 0.007 0.000 1.131 155 A CA 0.724 52.766 52.037 0.008 0.000 0.803 155 A CB -0.139 18.865 19.000 0.006 0.000 1.083 155 A HN 0.637 nan 8.150 nan 0.000 0.512 156 E N -2.297 117.907 120.200 0.006 0.000 4.724 156 E HA -0.263 4.087 4.350 -0.000 0.000 0.169 156 E C 0.924 177.528 176.600 0.007 0.000 1.223 156 E CA 2.139 58.542 56.400 0.005 0.000 2.386 156 E CB -1.333 28.370 29.700 0.005 0.000 1.790 156 E HN 0.662 nan 8.360 nan 0.000 0.449 157 I N 0.504 121.079 120.570 0.009 0.000 3.749 157 I HA 0.017 4.187 4.170 -0.000 0.000 0.314 157 I C 1.695 177.819 176.117 0.012 0.000 1.278 157 I CA 1.081 62.388 61.300 0.012 0.000 1.158 157 I CB -0.120 37.889 38.000 0.016 0.000 1.018 157 I HN 0.401 nan 8.210 nan 0.000 0.435 158 E N 0.938 121.144 120.200 0.009 0.000 3.575 158 E HA 0.554 4.903 4.350 -0.000 0.000 0.263 158 E C 0.753 177.357 176.600 0.007 0.000 1.230 158 E CA 0.480 56.886 56.400 0.009 0.000 1.875 158 E CB 0.445 30.151 29.700 0.009 0.000 1.961 158 E HN 0.335 nan 8.360 nan 0.000 0.904 167 G N 0.278 109.079 108.800 0.002 0.000 2.710 167 G HA2 0.291 4.251 3.960 -0.000 0.000 1.014 167 G HA3 0.291 4.251 3.960 -0.000 0.000 1.014 167 G C -0.011 174.890 174.900 0.002 0.000 1.220 167 G CA 1.811 46.913 45.100 0.003 0.000 0.825 167 G HN 2.334 nan 8.290 nan 0.000 0.779 168 L N -2.592 118.632 121.223 0.003 0.000 2.643 168 L HA 0.718 5.057 4.340 -0.000 0.000 0.257 168 L C 0.968 177.839 176.870 0.002 0.000 0.922 168 L CA 0.813 55.654 54.840 0.002 0.000 0.909 168 L CB 0.816 42.877 42.059 0.002 0.000 1.424 168 L HN 1.074 nan 8.230 nan 0.000 0.422 169 Q N 2.077 121.877 119.800 -0.000 0.000 2.096 169 Q HA 0.011 4.350 4.340 -0.000 0.000 0.204 169 Q C 1.247 177.246 176.000 -0.001 0.000 0.982 169 Q CA 2.201 58.003 55.803 -0.001 0.000 0.850 169 Q CB 0.138 28.874 28.738 -0.004 0.000 0.901 169 Q HN 1.861 nan 8.270 nan 0.000 0.422 170 A N -0.041 122.778 122.820 -0.002 0.000 2.473 170 A HA 0.459 4.779 4.320 -0.000 0.000 0.282 170 A C 0.608 178.199 177.584 0.011 0.000 1.163 170 A CA 0.851 52.889 52.037 0.003 0.000 0.827 170 A CB -0.128 18.874 19.000 0.004 0.000 1.098 170 A HN 0.643 nan 8.150 nan 0.000 0.515 171 R N 1.309 121.817 120.500 0.014 0.000 1.579 171 R HA -0.020 4.320 4.340 -0.000 0.000 0.029 171 R C 1.385 177.693 176.300 0.012 0.000 0.821 171 R CA 0.930 57.040 56.100 0.017 0.000 3.524 171 R CB -1.405 28.903 30.300 0.013 0.000 0.740 171 R HN 1.404 nan 8.270 nan 0.000 0.580 172 L N 1.258 122.485 121.223 0.006 0.000 2.005 172 L HA 0.133 4.472 4.340 -0.000 0.000 0.207 172 L C 2.340 179.205 176.870 -0.008 0.000 1.072 172 L CA 2.840 57.681 54.840 0.002 0.000 0.744 172 L CB -0.422 41.639 42.059 0.003 0.000 0.895 172 L HN 0.501 nan 8.230 nan 0.000 0.433 173 M N -0.428 119.163 119.600 -0.015 0.000 2.065 173 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 173 M C 2.427 178.711 176.300 -0.027 0.000 1.071 173 M CA 2.096 57.371 55.300 -0.042 0.000 1.109 173 M CB -1.465 31.105 32.600 -0.049 0.000 1.313 173 M HN 0.362 nan 8.290 nan 0.000 0.408 174 S N 0.136 115.856 115.700 0.034 0.000 2.400 174 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 174 S C 1.856 176.475 174.600 0.031 0.000 1.025 174 S CA 0.973 59.234 58.200 0.101 0.000 0.993 174 S CB -0.186 63.085 63.200 0.118 0.000 0.808 174 S HN 0.417 nan 8.310 nan 0.000 0.478 175 Q N 1.213 121.017 119.800 0.006 0.000 1.941 175 Q HA 0.042 4.382 4.340 -0.000 0.000 0.201 175 Q C 2.642 178.618 176.000 -0.041 0.000 0.982 175 Q CA 1.636 57.435 55.803 -0.007 0.000 0.839 175 Q CB -0.970 27.768 28.738 0.000 0.000 0.904 175 Q HN 0.557 nan 8.270 nan 0.000 0.427 176 A N 0.475 123.270 122.820 -0.042 0.000 2.070 176 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 176 A C 2.044 179.567 177.584 -0.102 0.000 1.159 176 A CA 1.006 53.015 52.037 -0.046 0.000 0.656 176 A CB -0.371 18.622 19.000 -0.011 0.000 0.800 176 A HN 0.265 nan 8.150 nan 0.000 0.453 177 L N -0.646 120.460 121.223 -0.194 0.000 2.127 177 L HA 0.037 4.376 4.340 -0.000 0.000 0.203 177 L C 2.428 178.928 176.870 -0.616 0.000 1.080 177 L CA 1.519 56.109 54.840 -0.417 0.000 0.768 177 L CB -0.685 41.051 42.059 -0.538 0.000 0.924 177 L HN 0.436 nan 8.230 nan 0.000 0.444 178 R N 0.416 120.656 120.500 -0.433 0.000 2.080 178 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 178 R C 2.239 178.459 176.300 -0.134 0.000 1.137 178 R CA 2.329 58.295 56.100 -0.223 0.000 0.943 178 R CB -0.170 30.128 30.300 -0.003 0.000 0.846 178 R HN 0.336 nan 8.270 nan 0.000 0.431 179 K N 0.787 121.130 120.400 -0.095 0.000 2.057 179 K HA -0.063 4.256 4.320 -0.000 0.000 0.206 179 K C 2.003 178.572 176.600 -0.052 0.000 1.050 179 K CA 1.581 57.838 56.287 -0.050 0.000 0.935 179 K CB -0.661 31.821 32.500 -0.030 0.000 0.715 179 K HN 0.408 nan 8.250 nan 0.000 0.439 180 M N 0.541 120.096 119.600 -0.074 0.000 2.447 180 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 180 M C 1.853 178.130 176.300 -0.038 0.000 1.095 180 M CA 1.325 56.601 55.300 -0.041 0.000 1.125 180 M CB 0.111 32.705 32.600 -0.010 0.000 1.389 180 M HN 0.399 nan 8.290 nan 0.000 0.459 181 T N 0.287 114.786 114.554 -0.092 0.000 2.737 181 T HA -0.060 4.289 4.350 -0.000 0.000 0.265 181 T C 1.596 176.302 174.700 0.011 0.000 1.038 181 T CA 1.532 63.611 62.100 -0.036 0.000 1.144 181 T CB -0.717 68.119 68.868 -0.052 0.000 0.866 181 T HN 0.645 nan 8.240 nan 0.000 0.434 182 G N 1.440 110.243 108.800 0.006 0.000 2.545 182 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 182 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 182 G C 1.873 176.782 174.900 0.016 0.000 1.218 182 G CA 1.140 46.254 45.100 0.022 0.000 0.787 182 G HN 0.572 nan 8.290 nan 0.000 0.571 183 A N 0.315 123.139 122.820 0.006 0.000 1.948 183 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 183 A C 2.469 180.057 177.584 0.007 0.000 1.177 183 A CA 1.585 53.625 52.037 0.005 0.000 0.636 183 A CB -0.500 18.500 19.000 0.000 0.000 0.815 183 A HN 0.384 nan 8.150 nan 0.000 0.449 184 L N -0.842 120.387 121.223 0.010 0.000 2.187 184 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 184 L C 2.988 179.868 176.870 0.017 0.000 1.100 184 L CA 1.343 56.191 54.840 0.013 0.000 0.765 184 L CB -0.848 41.225 42.059 0.023 0.000 0.904 184 L HN 0.736 nan 8.230 nan 0.000 0.437 185 N N 1.150 119.864 118.700 0.023 0.000 2.085 185 N HA -0.245 4.494 4.740 -0.000 0.000 0.191 185 N C 1.464 176.984 175.510 0.017 0.000 1.058 185 N CA 1.515 54.579 53.050 0.025 0.000 0.849 185 N CB -1.236 37.270 38.487 0.032 0.000 1.038 185 N HN 0.576 nan 8.380 nan 0.000 0.434 186 N N 0.150 118.859 118.700 0.015 0.000 2.137 186 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 186 N C 1.760 177.274 175.510 0.007 0.000 1.017 186 N CA 2.411 55.467 53.050 0.011 0.000 0.859 186 N CB -0.606 37.886 38.487 0.010 0.000 1.002 186 N HN 0.488 nan 8.380 nan 0.000 0.428 187 S N -0.608 115.096 115.700 0.006 0.000 2.351 187 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 187 S C 1.452 176.053 174.600 0.002 0.000 1.035 187 S CA 1.851 60.053 58.200 0.003 0.000 1.031 187 S CB -1.190 62.010 63.200 0.000 0.000 0.928 187 S HN 1.050 nan 8.310 nan 0.000 0.433 188 G N 0.033 108.835 108.800 0.004 0.000 2.215 188 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.198 188 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.198 188 G C -0.030 174.869 174.900 -0.001 0.000 1.047 188 G CA 0.126 45.228 45.100 0.003 0.000 0.747 188 G HN 0.694 nan 8.290 nan 0.000 0.495 189 T N 0.766 115.318 114.554 -0.003 0.000 2.812 189 T HA 0.575 4.924 4.350 -0.000 0.000 0.282 189 T C 0.201 174.893 174.700 -0.012 0.000 0.990 189 T CA 0.281 62.374 62.100 -0.012 0.000 0.960 189 T CB 1.892 70.748 68.868 -0.020 0.000 0.948 189 T HN 0.393 nan 8.240 nan 0.000 0.438 190 T N 2.579 117.124 114.554 -0.016 0.000 2.794 190 T HA 0.565 4.914 4.350 -0.000 0.000 0.296 190 T C -0.197 174.476 174.700 -0.045 0.000 0.949 190 T CA -0.541 61.550 62.100 -0.014 0.000 1.101 190 T CB -0.007 68.855 68.868 -0.010 0.000 0.905 190 T HN 0.697 nan 8.240 nan 0.000 0.516 191 A N 6.532 129.322 122.820 -0.049 0.000 2.285 191 A HA 0.636 4.956 4.320 -0.000 0.000 0.310 191 A C -0.053 177.432 177.584 -0.165 0.000 1.266 191 A CA -0.723 51.226 52.037 -0.147 0.000 0.832 191 A CB 0.338 19.242 19.000 -0.160 0.000 1.163 191 A HN 0.894 nan 8.150 nan 0.000 0.499 192 I N 1.517 121.952 120.570 -0.226 0.000 2.519 192 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 192 I C -0.906 175.008 176.117 -0.338 0.000 1.047 192 I CA -0.006 61.200 61.300 -0.158 0.000 1.381 192 I CB 1.048 38.980 38.000 -0.113 0.000 1.417 192 I HN 0.585 nan 8.210 nan 0.000 0.540 193 F N 6.127 126.064 119.950 -0.022 0.000 2.646 193 F HA 0.429 4.956 4.527 -0.000 0.000 0.364 193 F C 0.121 175.924 175.800 0.005 0.000 1.137 193 F CA -0.400 57.587 58.000 -0.021 0.000 1.085 193 F CB 0.883 39.884 39.000 0.002 0.000 1.331 193 F HN 0.167 nan 8.300 nan 0.000 0.472 194 I N 3.098 123.747 120.570 0.131 0.000 2.533 194 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 194 I C 0.203 176.408 176.117 0.147 0.000 1.109 194 I CA 0.420 61.793 61.300 0.122 0.000 1.412 194 I CB 0.524 38.573 38.000 0.080 0.000 1.396 194 I HN 0.599 nan 8.210 nan 0.000 0.543 195 N N 4.668 123.462 118.700 0.157 0.000 2.335 195 N HA 0.320 5.059 4.740 -0.000 0.000 0.304 195 N C -0.856 174.735 175.510 0.134 0.000 1.135 195 N CA -0.745 52.387 53.050 0.137 0.000 0.817 195 N CB 1.460 40.039 38.487 0.153 0.000 1.294 195 N HN 0.501 nan 8.380 nan 0.000 0.497 196 Q N 0.504 120.359 119.800 0.091 0.000 2.427 196 Q HA 0.521 4.861 4.340 -0.000 0.000 0.232 196 Q C -0.479 175.567 176.000 0.076 0.000 1.018 196 Q CA -0.594 55.258 55.803 0.083 0.000 0.965 196 Q CB 1.220 29.992 28.738 0.056 0.000 1.232 196 Q HN 0.471 nan 8.270 nan 0.000 0.510 197 L N -0.202 121.061 121.223 0.065 0.000 2.280 197 L HA 0.822 5.162 4.340 -0.000 0.000 0.287 197 L C 0.535 177.422 176.870 0.028 0.000 1.023 197 L CA -0.366 54.507 54.840 0.055 0.000 0.819 197 L CB 0.240 42.336 42.059 0.063 0.000 1.212 197 L HN 0.694 nan 8.230 nan 0.000 0.420 198 R N 1.485 121.993 120.500 0.013 0.000 2.738 198 R HA 0.793 5.132 4.340 -0.000 0.000 0.280 198 R C 0.079 176.377 176.300 -0.002 0.000 1.456 198 R CA 1.414 57.516 56.100 0.002 0.000 1.612 198 R CB -0.341 29.955 30.300 -0.006 0.000 1.286 198 R HN 2.664 nan 8.270 nan 0.000 0.660 213 G N -0.408 108.371 108.800 -0.036 0.000 2.625 213 G HA2 0.256 4.215 3.960 -0.000 0.000 0.214 213 G HA3 0.256 4.215 3.960 -0.000 0.000 0.214 213 G C 1.513 176.378 174.900 -0.058 0.000 1.132 213 G CA 0.863 45.939 45.100 -0.040 0.000 0.782 213 G HN 1.362 nan 8.290 nan 0.000 0.538 214 G N 1.232 109.988 108.800 -0.074 0.000 2.606 214 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 214 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 214 G C 1.909 176.742 174.900 -0.113 0.000 1.152 214 G CA 2.545 47.582 45.100 -0.104 0.000 0.765 214 G HN 0.772 nan 8.290 nan 0.000 0.595 215 K N 0.746 121.098 120.400 -0.080 0.000 1.987 215 K HA 0.128 4.448 4.320 -0.000 0.000 0.216 215 K C 2.928 179.528 176.600 0.000 0.000 1.051 215 K CA 2.469 58.718 56.287 -0.064 0.000 0.942 215 K CB -1.416 31.096 32.500 0.021 0.000 0.722 215 K HN 0.909 nan 8.250 nan 0.000 0.444 216 A N 0.841 123.708 122.820 0.078 0.000 1.869 216 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 216 A C 2.417 180.121 177.584 0.200 0.000 1.203 216 A CA 2.311 54.458 52.037 0.182 0.000 0.638 216 A CB -0.755 18.364 19.000 0.199 0.000 0.831 216 A HN 0.787 nan 8.150 nan 0.000 0.450 217 L N 0.503 121.765 121.223 0.064 0.000 1.978 217 L HA -0.261 4.079 4.340 -0.000 0.000 0.218 217 L C 2.387 179.254 176.870 -0.004 0.000 1.075 217 L CA 3.013 57.847 54.840 -0.010 0.000 0.767 217 L CB -1.008 40.941 42.059 -0.183 0.000 0.890 217 L HN 0.595 nan 8.230 nan 0.000 0.434 218 K N -1.576 118.747 120.400 -0.129 0.000 2.189 218 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 218 K C 1.652 178.068 176.600 -0.306 0.000 1.046 218 K CA 2.111 58.239 56.287 -0.265 0.000 0.928 218 K CB -0.363 31.845 32.500 -0.487 0.000 0.720 218 K HN 0.384 nan 8.250 nan 0.000 0.458 219 F N -0.894 119.006 119.950 -0.082 0.000 2.727 219 F HA 0.151 4.678 4.527 -0.000 0.000 0.302 219 F C 0.896 176.526 175.800 -0.282 0.000 1.097 219 F CA -0.070 57.818 58.000 -0.187 0.000 1.330 219 F CB 0.242 39.078 39.000 -0.274 0.000 1.084 219 F HN -0.004 nan 8.300 nan 0.000 0.578 220 Y N -0.415 119.960 120.300 0.124 0.000 2.581 220 Y HA 0.488 5.038 4.550 -0.000 0.000 0.271 220 Y C 1.534 177.476 175.900 0.070 0.000 1.100 220 Y CA -0.411 57.739 58.100 0.084 0.000 1.281 220 Y CB -0.526 37.959 38.460 0.042 0.000 1.237 220 Y HN -0.193 nan 8.280 nan 0.000 0.514 221 A N 0.415 123.354 122.820 0.198 0.000 2.545 221 A HA 0.137 4.457 4.320 -0.000 0.000 0.253 221 A C 1.224 178.877 177.584 0.115 0.000 1.074 221 A CA 0.759 52.884 52.037 0.147 0.000 0.760 221 A CB -0.021 19.046 19.000 0.112 0.000 1.005 221 A HN 0.383 nan 8.150 nan 0.000 0.506 222 S N 1.061 116.827 115.700 0.109 0.000 2.461 222 S HA 0.140 4.609 4.470 -0.000 0.000 0.228 222 S C 0.384 175.017 174.600 0.055 0.000 1.005 222 S CA 0.656 58.904 58.200 0.080 0.000 0.942 222 S CB 0.022 63.268 63.200 0.077 0.000 0.776 222 S HN 0.587 nan 8.310 nan 0.000 0.514 223 V N 1.543 121.494 119.914 0.063 0.000 2.711 223 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 223 V C -0.714 175.419 176.094 0.066 0.000 1.097 223 V CA -0.717 61.611 62.300 0.046 0.000 0.906 223 V CB 2.090 33.936 31.823 0.038 0.000 1.015 223 V HN 0.076 nan 8.190 nan 0.000 0.427 224 R N 3.814 124.352 120.500 0.063 0.000 2.409 224 R HA 0.720 5.060 4.340 -0.000 0.000 0.313 224 R C -1.642 174.688 176.300 0.051 0.000 0.953 224 R CA -0.702 55.455 56.100 0.095 0.000 0.849 224 R CB 1.734 32.115 30.300 0.135 0.000 1.171 224 R HN 0.485 nan 8.270 nan 0.000 0.458 225 L N 2.363 123.581 121.223 -0.008 0.000 2.317 225 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 225 L C -0.213 176.409 176.870 -0.414 0.000 1.024 225 L CA -0.352 54.420 54.840 -0.114 0.000 0.810 225 L CB 1.442 43.469 42.059 -0.053 0.000 1.240 225 L HN 0.451 nan 8.230 nan 0.000 0.427 226 D N 2.519 122.634 120.400 -0.474 0.000 2.349 226 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 226 D C -1.302 174.790 176.300 -0.347 0.000 1.071 226 D CA -0.271 53.258 54.000 -0.785 0.000 0.832 226 D CB 1.581 42.075 40.800 -0.509 0.000 1.086 226 D HN 0.166 nan 8.370 nan 0.000 0.504 227 V N 5.934 125.680 119.914 -0.281 0.000 2.334 227 V HA 0.454 4.573 4.120 -0.000 0.000 0.281 227 V C 0.353 176.405 176.094 -0.070 0.000 1.016 227 V CA -0.622 61.608 62.300 -0.116 0.000 0.832 227 V CB 0.981 32.784 31.823 -0.034 0.000 0.999 227 V HN 0.414 nan 8.190 nan 0.000 0.439 228 R N 3.272 123.729 120.500 -0.071 0.000 2.599 228 R HA 0.526 4.866 4.340 -0.000 0.000 0.295 228 R C -0.242 176.026 176.300 -0.053 0.000 0.963 228 R CA -0.971 55.105 56.100 -0.040 0.000 0.883 228 R CB 2.565 32.849 30.300 -0.027 0.000 1.171 228 R HN 0.578 nan 8.270 nan 0.000 0.450 229 R N 3.939 124.421 120.500 -0.029 0.000 2.309 229 R HA 0.067 4.407 4.340 -0.000 0.000 0.331 229 R C 1.179 177.458 176.300 -0.035 0.000 1.116 229 R CA 0.028 56.108 56.100 -0.032 0.000 0.970 229 R CB 0.123 30.418 30.300 -0.009 0.000 1.024 229 R HN 0.759 nan 8.270 nan 0.000 0.472 230 I N 2.493 123.030 120.570 -0.054 0.000 2.252 230 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 230 I C 0.320 176.419 176.117 -0.030 0.000 1.102 230 I CA 1.891 63.163 61.300 -0.045 0.000 1.385 230 I CB 0.058 38.021 38.000 -0.062 0.000 1.064 230 I HN 0.712 nan 8.210 nan 0.000 0.414 231 E N -0.346 119.837 120.200 -0.028 0.000 2.388 231 E HA 0.452 4.802 4.350 -0.000 0.000 0.280 231 E C -0.632 175.962 176.600 -0.011 0.000 1.019 231 E CA -0.432 55.958 56.400 -0.016 0.000 0.806 231 E CB 0.711 30.402 29.700 -0.014 0.000 1.246 231 E HN 0.180 nan 8.360 nan 0.000 0.443 232 T N 2.964 117.514 114.554 -0.006 0.000 2.832 232 T HA 0.438 4.787 4.350 -0.000 0.000 0.296 232 T C 0.415 175.115 174.700 -0.001 0.000 0.968 232 T CA -0.541 61.557 62.100 -0.002 0.000 1.107 232 T CB 0.118 68.985 68.868 -0.002 0.000 0.916 232 T HN 0.431 nan 8.240 nan 0.000 0.517 233 L N 3.048 124.272 121.223 0.002 0.000 2.417 233 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 233 L C 0.544 177.414 176.870 0.001 0.000 1.158 233 L CA 0.088 54.929 54.840 0.002 0.000 0.819 233 L CB 0.234 42.297 42.059 0.007 0.000 1.112 233 L HN 0.860 nan 8.230 nan 0.000 0.458 234 K N -0.050 120.349 120.400 -0.001 0.000 2.527 234 K HA 0.637 4.957 4.320 -0.000 0.000 0.260 234 K C -0.492 176.105 176.600 -0.005 0.000 0.937 234 K CA -0.032 56.254 56.287 -0.002 0.000 0.826 234 K CB 1.392 33.891 32.500 -0.001 0.000 1.359 234 K HN 0.718 nan 8.250 nan 0.000 0.434 235 D N 0.018 120.414 120.400 -0.006 0.000 3.060 235 D HA 0.539 5.179 4.640 -0.000 0.000 0.326 235 D C 1.118 177.412 176.300 -0.009 0.000 1.253 235 D CA 0.906 54.900 54.000 -0.010 0.000 0.737 235 D CB -0.306 40.486 40.800 -0.013 0.000 1.260 235 D HN 2.014 nan 8.370 nan 0.000 0.542 236 G N -0.713 108.083 108.800 -0.006 0.000 4.039 236 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 236 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 236 G C 1.862 176.760 174.900 -0.003 0.000 1.391 236 G CA 1.854 46.952 45.100 -0.005 0.000 0.920 236 G HN 1.655 nan 8.290 nan 0.000 0.599 237 T N -0.471 114.080 114.554 -0.004 0.000 2.453 237 T HA 0.375 4.724 4.350 -0.000 0.000 0.243 237 T C 1.711 176.409 174.700 -0.003 0.000 1.254 237 T CA 4.348 66.447 62.100 -0.003 0.000 1.327 237 T CB -0.896 67.970 68.868 -0.004 0.000 0.885 237 T HN 2.043 nan 8.240 nan 0.000 0.391 238 D N -1.518 118.880 120.400 -0.003 0.000 4.604 238 D HA 0.693 5.333 4.640 -0.000 0.000 0.312 238 D C 0.188 176.487 176.300 -0.003 0.000 1.721 238 D CA 0.234 54.233 54.000 -0.003 0.000 0.977 238 D CB -0.029 40.769 40.800 -0.003 0.000 1.490 238 D HN 0.977 nan 8.370 nan 0.000 0.681 239 A N 1.164 123.982 122.820 -0.003 0.000 2.899 239 A HA 0.484 4.803 4.320 -0.000 0.000 0.287 239 A C 1.441 179.024 177.584 -0.001 0.000 1.715 239 A CA 0.736 52.772 52.037 -0.002 0.000 1.393 239 A CB -1.277 17.720 19.000 -0.005 0.000 1.070 239 A HN 1.575 nan 8.150 nan 0.000 0.587 240 V N 0.366 120.281 119.914 0.002 0.000 3.573 240 V HA 0.536 4.656 4.120 -0.000 0.000 0.270 240 V C 0.921 177.023 176.094 0.015 0.000 1.221 240 V CA 0.671 62.974 62.300 0.006 0.000 1.163 240 V CB -1.425 30.400 31.823 0.003 0.000 0.847 240 V HN 1.351 nan 8.190 nan 0.000 0.468 241 G N -0.068 108.741 108.800 0.015 0.000 2.398 241 G HA2 0.328 4.288 3.960 -0.000 0.000 0.251 241 G HA3 0.328 4.288 3.960 -0.000 0.000 0.251 241 G C -1.998 172.916 174.900 0.025 0.000 1.277 241 G CA -0.391 44.725 45.100 0.028 0.000 0.927 241 G HN 0.448 nan 8.290 nan 0.000 0.477 242 N N -1.045 117.678 118.700 0.038 0.000 2.484 242 N HA 0.613 5.353 4.740 -0.000 0.000 0.269 242 N C -0.934 174.590 175.510 0.024 0.000 1.237 242 N CA -0.808 52.257 53.050 0.025 0.000 0.838 242 N CB 2.264 40.766 38.487 0.025 0.000 1.593 242 N HN 0.642 nan 8.380 nan 0.000 0.485 243 R N 0.166 120.661 120.500 -0.010 0.000 2.368 243 R HA 0.676 5.016 4.340 -0.000 0.000 0.302 243 R C -0.996 175.241 176.300 -0.104 0.000 1.002 243 R CA -0.024 56.047 56.100 -0.048 0.000 0.929 243 R CB 0.806 31.076 30.300 -0.050 0.000 1.073 243 R HN 0.553 nan 8.270 nan 0.000 0.464 244 T N 3.901 118.313 114.554 -0.237 0.000 2.861 244 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 244 T C -1.119 173.264 174.700 -0.529 0.000 1.003 244 T CA -0.688 61.201 62.100 -0.351 0.000 0.977 244 T CB 1.228 69.875 68.868 -0.369 0.000 0.996 244 T HN 0.501 nan 8.240 nan 0.000 0.448 245 R N 2.513 122.812 120.500 -0.335 0.000 2.437 245 R HA 0.714 5.053 4.340 -0.000 0.000 0.310 245 R C -1.663 174.505 176.300 -0.220 0.000 0.955 245 R CA -0.513 55.421 56.100 -0.277 0.000 0.851 245 R CB 0.999 31.208 30.300 -0.152 0.000 1.161 245 R HN 0.427 nan 8.270 nan 0.000 0.446 246 V N 4.588 124.389 119.914 -0.188 0.000 2.459 246 V HA 0.353 4.472 4.120 -0.000 0.000 0.295 246 V C -0.365 175.700 176.094 -0.048 0.000 1.029 246 V CA -0.750 61.496 62.300 -0.090 0.000 0.874 246 V CB 1.698 33.525 31.823 0.007 0.000 0.985 246 V HN 0.702 nan 8.190 nan 0.000 0.438 247 K N 3.593 123.963 120.400 -0.050 0.000 2.389 247 K HA 0.430 4.749 4.320 -0.000 0.000 0.261 247 K C -0.490 176.120 176.600 0.016 0.000 1.014 247 K CA -0.532 55.754 56.287 -0.001 0.000 0.920 247 K CB 1.704 34.212 32.500 0.013 0.000 1.149 247 K HN 0.529 nan 8.250 nan 0.000 0.444 248 V N 7.595 127.532 119.914 0.039 0.000 2.220 248 V HA -0.047 4.072 4.120 -0.000 0.000 0.236 248 V C 1.194 177.332 176.094 0.074 0.000 1.314 248 V CA 0.403 62.723 62.300 0.033 0.000 1.349 248 V CB -0.262 31.572 31.823 0.017 0.000 1.428 248 V HN 0.669 nan 8.190 nan 0.000 0.495 249 V N 2.717 122.702 119.914 0.118 0.000 2.720 249 V HA 0.085 4.205 4.120 -0.000 0.000 0.256 249 V C 0.974 177.160 176.094 0.153 0.000 1.082 249 V CA 1.378 63.822 62.300 0.241 0.000 1.101 249 V CB -0.641 31.326 31.823 0.239 0.000 0.693 249 V HN 0.730 nan 8.190 nan 0.000 0.479 250 K N 0.826 121.253 120.400 0.046 0.000 2.482 250 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 250 K C -1.530 175.043 176.600 -0.045 0.000 0.936 250 K CA -0.621 55.658 56.287 -0.012 0.000 0.791 250 K CB 1.502 34.023 32.500 0.036 0.000 1.213 250 K HN 0.262 nan 8.250 nan 0.000 0.428 251 N N 3.409 122.053 118.700 -0.093 0.000 2.664 251 N HA 0.151 4.891 4.740 -0.000 0.000 0.268 251 N C -0.589 174.885 175.510 -0.059 0.000 1.222 251 N CA -0.339 52.670 53.050 -0.068 0.000 0.805 251 N CB 1.135 39.564 38.487 -0.096 0.000 1.399 251 N HN 0.537 nan 8.380 nan 0.000 0.547 252 K N 0.997 121.387 120.400 -0.017 0.000 2.487 252 K HA 0.059 4.379 4.320 -0.000 0.000 0.192 252 K C 1.419 178.021 176.600 0.003 0.000 1.027 252 K CA 0.666 56.951 56.287 -0.002 0.000 1.054 252 K CB 0.455 32.971 32.500 0.026 0.000 0.824 252 K HN 0.502 nan 8.250 nan 0.000 0.510 253 V N -3.203 116.709 119.914 -0.002 0.000 2.581 253 V HA 0.112 4.231 4.120 -0.000 0.000 0.240 253 V C 1.021 177.112 176.094 -0.005 0.000 1.054 253 V CA 0.256 62.558 62.300 0.003 0.000 1.076 253 V CB 0.278 32.105 31.823 0.007 0.000 0.748 253 V HN -0.061 nan 8.190 nan 0.000 0.474 254 S N 0.983 116.673 115.700 -0.017 0.000 2.823 254 S HA 0.603 5.073 4.470 -0.000 0.000 0.316 254 S C -2.941 171.631 174.600 -0.047 0.000 1.116 254 S CA -1.041 57.147 58.200 -0.021 0.000 0.911 254 S CB 1.712 64.905 63.200 -0.012 0.000 1.276 254 S HN 0.403 nan 8.310 nan 0.000 0.565 255 P HA 0.259 nan 4.420 nan 0.000 0.271 255 P C -2.592 174.623 177.300 -0.141 0.000 1.220 255 P CA -1.010 62.041 63.100 -0.081 0.000 0.768 255 P CB -0.011 31.668 31.700 -0.036 0.000 0.848 256 P HA 0.122 nan 4.420 nan 0.000 0.297 256 P C 0.227 177.297 177.300 -0.384 0.000 1.303 256 P CA -0.167 62.641 63.100 -0.486 0.000 0.753 256 P CB 0.182 31.332 31.700 -0.917 0.000 1.281 257 F N -4.837 115.125 119.950 0.021 0.000 2.945 257 F HA -0.245 4.282 4.527 -0.000 0.000 0.334 257 F C 0.909 176.717 175.800 0.015 0.000 0.683 257 F CA 0.611 58.621 58.000 0.017 0.000 1.044 257 F CB -2.625 36.385 39.000 0.017 0.000 1.478 257 F HN 0.228 nan 8.300 nan 0.000 0.324 258 K N 1.229 121.706 120.400 0.128 0.000 2.132 258 K HA 0.453 4.773 4.320 -0.000 0.000 0.240 258 K C 0.614 177.260 176.600 0.077 0.000 1.036 258 K CA 0.014 56.354 56.287 0.089 0.000 0.888 258 K CB 0.728 33.260 32.500 0.053 0.000 1.071 258 K HN 0.491 nan 8.250 nan 0.000 0.502 259 Q N -1.208 118.626 119.800 0.057 0.000 2.590 259 Q HA 0.754 5.094 4.340 -0.000 0.000 0.295 259 Q C -1.830 174.186 176.000 0.026 0.000 0.973 259 Q CA -1.272 54.552 55.803 0.035 0.000 0.768 259 Q CB 1.913 30.664 28.738 0.022 0.000 1.479 259 Q HN 0.573 nan 8.270 nan 0.000 0.419 260 A N 0.396 123.216 122.820 0.001 0.000 2.593 260 A HA 0.786 5.105 4.320 -0.000 0.000 0.290 260 A C -1.687 175.825 177.584 -0.120 0.000 1.126 260 A CA -0.660 51.376 52.037 -0.001 0.000 0.695 260 A CB 2.173 21.225 19.000 0.088 0.000 1.290 260 A HN 0.698 nan 8.150 nan 0.000 0.414 261 E N -0.355 119.774 120.200 -0.119 0.000 2.321 261 E HA 0.626 4.976 4.350 -0.000 0.000 0.278 261 E C -1.755 174.751 176.600 -0.157 0.000 0.902 261 E CA -0.368 55.858 56.400 -0.290 0.000 0.758 261 E CB 2.285 31.889 29.700 -0.161 0.000 1.213 261 E HN 0.601 nan 8.360 nan 0.000 0.426 262 F N -1.311 118.626 119.950 -0.023 0.000 2.715 262 F HA 0.551 5.077 4.527 -0.000 0.000 0.318 262 F C -0.885 174.903 175.800 -0.019 0.000 1.141 262 F CA -1.250 56.730 58.000 -0.032 0.000 0.950 262 F CB 1.051 40.025 39.000 -0.044 0.000 1.374 262 F HN 0.046 nan 8.300 nan 0.000 0.477 263 D N 1.967 122.520 120.400 0.255 0.000 2.349 263 D HA 0.428 5.068 4.640 -0.000 0.000 0.232 263 D C -0.516 175.898 176.300 0.192 0.000 1.071 263 D CA 0.061 54.152 54.000 0.153 0.000 0.832 263 D CB 2.181 43.020 40.800 0.066 0.000 1.086 263 D HN 0.455 nan 8.370 nan 0.000 0.504 264 I N 3.507 124.192 120.570 0.193 0.000 2.297 264 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 264 I C -0.014 176.176 176.117 0.122 0.000 1.033 264 I CA -0.669 60.743 61.300 0.186 0.000 1.253 264 I CB 1.048 39.178 38.000 0.217 0.000 1.396 264 I HN 0.104 nan 8.210 nan 0.000 0.476 265 L N 6.960 128.250 121.223 0.111 0.000 2.305 265 L HA 0.189 4.528 4.340 -0.000 0.000 0.281 265 L C 0.759 177.683 176.870 0.089 0.000 1.085 265 L CA -0.096 54.792 54.840 0.079 0.000 0.813 265 L CB 0.206 42.302 42.059 0.061 0.000 1.157 265 L HN 0.612 nan 8.230 nan 0.000 0.436 266 Y N 1.122 121.452 120.300 0.050 0.000 2.854 266 Y HA 0.320 4.870 4.550 -0.000 0.000 0.372 266 Y C 1.392 177.316 175.900 0.040 0.000 1.330 266 Y CA -0.189 57.924 58.100 0.021 0.000 1.765 266 Y CB -1.082 37.377 38.460 -0.001 0.000 1.277 266 Y HN 0.915 nan 8.280 nan 0.000 0.498 267 G N 2.402 111.247 108.800 0.076 0.000 2.531 267 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.283 267 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.283 267 G C -0.167 174.848 174.900 0.190 0.000 1.068 267 G CA 0.559 45.758 45.100 0.165 0.000 1.273 267 G HN 1.792 nan 8.290 nan 0.000 0.532 268 Q N -1.735 118.217 119.800 0.253 0.000 1.242 268 Q HA 0.334 4.673 4.340 -0.000 0.000 0.123 268 Q C 1.350 177.387 176.000 0.061 0.000 0.685 268 Q CA 1.081 56.944 55.803 0.100 0.000 0.599 268 Q CB -0.408 28.371 28.738 0.067 0.000 1.062 268 Q HN 2.522 nan 8.270 nan 0.000 0.319 269 G N 1.207 110.082 108.800 0.126 0.000 2.512 269 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.240 269 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.240 269 G C -0.352 174.658 174.900 0.183 0.000 1.246 269 G CA -0.237 44.921 45.100 0.096 0.000 0.919 269 G HN 0.179 nan 8.290 nan 0.000 0.577 270 I N 0.913 121.638 120.570 0.260 0.000 2.472 270 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 270 I C 0.935 177.060 176.117 0.014 0.000 1.016 270 I CA -0.011 61.324 61.300 0.059 0.000 1.348 270 I CB 1.689 39.541 38.000 -0.246 0.000 1.417 270 I HN 0.456 nan 8.210 nan 0.000 0.521 271 S N 5.991 121.700 115.700 0.014 0.000 2.473 271 S HA 0.162 4.632 4.470 -0.000 0.000 0.312 271 S C 1.213 175.784 174.600 -0.048 0.000 1.087 271 S CA -0.508 57.686 58.200 -0.011 0.000 1.077 271 S CB 0.038 63.237 63.200 -0.001 0.000 1.065 271 S HN 0.665 nan 8.310 nan 0.000 0.510 272 R N 3.464 123.920 120.500 -0.072 0.000 2.113 272 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 272 R C 1.441 177.686 176.300 -0.090 0.000 1.129 272 R CA 2.492 58.535 56.100 -0.096 0.000 0.915 272 R CB -0.524 29.719 30.300 -0.094 0.000 0.837 272 R HN 0.640 nan 8.270 nan 0.000 0.430 273 E N -0.567 119.582 120.200 -0.085 0.000 2.095 273 E HA -0.227 4.123 4.350 -0.000 0.000 0.212 273 E C 1.849 178.383 176.600 -0.111 0.000 1.044 273 E CA 1.951 58.292 56.400 -0.098 0.000 0.857 273 E CB -0.838 28.811 29.700 -0.086 0.000 0.764 273 E HN 0.673 nan 8.360 nan 0.000 0.462 274 G N -0.411 108.332 108.800 -0.095 0.000 2.418 274 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 274 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 274 G C 1.729 176.577 174.900 -0.087 0.000 1.158 274 G CA 1.059 46.097 45.100 -0.104 0.000 0.771 274 G HN 0.352 nan 8.290 nan 0.000 0.545 275 S N -0.257 115.408 115.700 -0.059 0.000 2.383 275 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 275 S C 2.324 176.878 174.600 -0.077 0.000 1.030 275 S CA 0.704 58.879 58.200 -0.042 0.000 1.002 275 S CB -0.203 62.973 63.200 -0.039 0.000 0.829 275 S HN 0.129 nan 8.310 nan 0.000 0.467 276 L N 1.244 122.404 121.223 -0.105 0.000 2.201 276 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 276 L C 2.098 178.897 176.870 -0.117 0.000 1.105 276 L CA 1.311 56.074 54.840 -0.129 0.000 0.775 276 L CB -1.259 40.709 42.059 -0.152 0.000 0.913 276 L HN 0.428 nan 8.230 nan 0.000 0.440 277 I N -0.252 120.244 120.570 -0.122 0.000 2.110 277 I HA -0.281 3.888 4.170 -0.000 0.000 0.236 277 I C 2.142 178.233 176.117 -0.043 0.000 1.068 277 I CA 1.094 62.321 61.300 -0.122 0.000 1.333 277 I CB -0.459 37.379 38.000 -0.271 0.000 1.054 277 I HN 0.219 nan 8.210 nan 0.000 0.402 278 D N 0.830 121.199 120.400 -0.051 0.000 2.218 278 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 278 D C 2.120 178.435 176.300 0.026 0.000 1.007 278 D CA 1.596 55.600 54.000 0.006 0.000 0.879 278 D CB -0.258 40.540 40.800 -0.003 0.000 0.918 278 D HN 0.295 nan 8.370 nan 0.000 0.449 279 M N 0.146 119.730 119.600 -0.027 0.000 2.115 279 M HA 0.027 4.507 4.480 -0.000 0.000 0.261 279 M C 2.647 178.982 176.300 0.059 0.000 1.079 279 M CA 1.256 56.509 55.300 -0.078 0.000 1.143 279 M CB -1.768 30.722 32.600 -0.184 0.000 1.332 279 M HN 0.052 nan 8.290 nan 0.000 0.421 280 G N 1.167 110.007 108.800 0.068 0.000 2.663 280 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.222 280 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.222 280 G C 1.555 176.648 174.900 0.323 0.000 1.146 280 G CA 2.446 47.673 45.100 0.212 0.000 0.764 280 G HN 0.450 nan 8.290 nan 0.000 0.608 281 V N -2.135 117.933 119.914 0.256 0.000 2.535 281 V HA 0.144 4.263 4.120 -0.000 0.000 0.246 281 V C 2.248 178.478 176.094 0.225 0.000 1.045 281 V CA 2.112 64.564 62.300 0.253 0.000 1.058 281 V CB -0.457 31.530 31.823 0.273 0.000 0.689 281 V HN 0.417 nan 8.190 nan 0.000 0.461 282 E N -0.094 120.248 120.200 0.236 0.000 2.268 282 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 282 E C 1.002 177.850 176.600 0.414 0.000 0.995 282 E CA 1.013 57.574 56.400 0.268 0.000 0.836 282 E CB 0.000 29.848 29.700 0.246 0.000 0.763 282 E HN 0.809 nan 8.360 nan 0.000 0.491 283 H N -1.591 117.589 119.070 0.184 0.000 2.472 283 H HA 0.268 4.823 4.556 -0.000 0.000 0.287 283 H C 0.803 176.164 175.328 0.055 0.000 1.112 283 H CA 0.306 56.479 56.048 0.209 0.000 1.021 283 H CB 0.718 30.744 29.762 0.441 0.000 1.635 283 H HN 0.271 nan 8.280 nan 0.000 0.559 284 G N 0.141 109.012 108.800 0.118 0.000 2.230 284 G HA2 -0.440 3.519 3.960 -0.000 0.000 0.270 284 G HA3 -0.440 3.519 3.960 -0.000 0.000 0.270 284 G C 1.065 175.949 174.900 -0.026 0.000 0.987 284 G CA 1.262 46.353 45.100 -0.015 0.000 0.664 284 G HN 0.449 nan 8.290 nan 0.000 0.539 285 F N 0.356 120.418 119.950 0.186 0.000 2.113 285 F HA 0.262 4.789 4.527 -0.000 0.000 0.297 285 F C 1.998 177.978 175.800 0.300 0.000 1.103 285 F CA 0.992 59.138 58.000 0.244 0.000 1.248 285 F CB -0.204 38.970 39.000 0.289 0.000 0.999 285 F HN 0.171 nan 8.300 nan 0.000 0.475 286 I N -0.017 120.836 120.570 0.471 0.000 2.577 286 I HA 0.355 4.525 4.170 -0.000 0.000 0.300 286 I C 0.031 176.314 176.117 0.276 0.000 0.990 286 I CA -0.520 61.016 61.300 0.393 0.000 1.283 286 I CB 1.341 39.556 38.000 0.359 0.000 1.411 286 I HN -0.053 nan 8.210 nan 0.000 0.515 287 R N 2.414 123.050 120.500 0.227 0.000 2.905 287 R HA 0.729 5.069 4.340 -0.000 0.000 0.260 287 R C 0.035 176.359 176.300 0.040 0.000 1.086 287 R CA -0.687 55.484 56.100 0.118 0.000 0.978 287 R CB 1.327 31.675 30.300 0.081 0.000 1.215 287 R HN 0.609 nan 8.270 nan 0.000 0.480 288 K N 0.216 120.586 120.400 -0.050 0.000 4.447 288 K HA 0.378 4.698 4.320 -0.000 0.000 0.186 288 K C 0.338 176.913 176.600 -0.041 0.000 1.136 288 K CA 0.504 56.692 56.287 -0.164 0.000 1.893 288 K CB -0.307 32.042 32.500 -0.251 0.000 2.651 288 K HN 0.626 nan 8.250 nan 0.000 0.552 289 S N -0.732 114.946 115.700 -0.036 0.000 3.947 289 S HA 0.284 4.754 4.470 -0.000 0.000 0.616 289 S C 0.747 175.369 174.600 0.037 0.000 0.658 289 S CA 1.211 59.408 58.200 -0.004 0.000 1.393 289 S CB -1.828 61.369 63.200 -0.006 0.000 0.805 289 S HN 2.611 nan 8.310 nan 0.000 0.829 290 G N 1.902 110.733 108.800 0.053 0.000 2.141 290 G HA2 0.005 3.965 3.960 -0.000 0.000 0.231 290 G HA3 0.005 3.965 3.960 -0.000 0.000 0.231 290 G C 0.815 175.877 174.900 0.269 0.000 0.984 290 G CA 1.162 46.352 45.100 0.151 0.000 0.660 290 G HN 2.261 nan 8.290 nan 0.000 0.525 291 S N -3.026 112.707 115.700 0.054 0.000 3.228 291 S HA -0.239 4.231 4.470 -0.000 0.000 0.282 291 S C 0.516 175.022 174.600 -0.157 0.000 1.286 291 S CA 1.734 59.859 58.200 -0.126 0.000 1.066 291 S CB -1.623 61.551 63.200 -0.043 0.000 1.277 291 S HN 1.320 nan 8.310 nan 0.000 0.661 292 W N 2.543 123.740 121.300 -0.171 0.000 1.912 292 W HA 0.547 5.206 4.660 -0.000 0.000 0.399 292 W C 0.155 176.654 176.519 -0.033 0.000 0.800 292 W CA -1.026 56.290 57.345 -0.049 0.000 1.593 292 W CB -0.890 28.567 29.460 -0.005 0.000 1.769 292 W HN 0.239 nan 8.180 nan 0.000 0.281 293 F N 1.882 121.916 119.950 0.139 0.000 2.500 293 F HA -0.058 4.469 4.527 -0.000 0.000 0.409 293 F C 1.299 177.196 175.800 0.163 0.000 0.982 293 F CA 1.071 59.143 58.000 0.121 0.000 1.163 293 F CB 0.005 39.039 39.000 0.057 0.000 0.942 293 F HN -0.047 nan 8.300 nan 0.000 0.535 294 T N 4.417 119.155 114.554 0.306 0.000 2.916 294 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 294 T C -1.596 173.283 174.700 0.300 0.000 1.031 294 T CA -0.595 61.666 62.100 0.269 0.000 0.993 294 T CB 0.468 69.454 68.868 0.197 0.000 1.045 294 T HN 0.340 nan 8.240 nan 0.000 0.454 295 Y N 5.749 126.135 120.300 0.142 0.000 2.504 295 Y HA 0.336 4.886 4.550 -0.000 0.000 0.339 295 Y C 0.546 176.511 175.900 0.108 0.000 0.974 295 Y CA -1.275 56.905 58.100 0.133 0.000 1.232 295 Y CB -0.107 38.423 38.460 0.117 0.000 1.108 295 Y HN 0.913 nan 8.280 nan 0.000 0.509 296 E N 4.273 124.404 120.200 -0.114 0.000 2.235 296 E HA -0.225 4.125 4.350 -0.000 0.000 0.176 296 E C 0.844 177.377 176.600 -0.112 0.000 1.687 296 E CA 0.821 57.111 56.400 -0.184 0.000 0.617 296 E CB -1.451 28.029 29.700 -0.366 0.000 1.030 296 E HN 1.193 nan 8.360 nan 0.000 0.307 297 G N 1.148 109.935 108.800 -0.023 0.000 4.686 297 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.235 297 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.235 297 G C 0.377 175.305 174.900 0.046 0.000 1.589 297 G CA 0.516 45.617 45.100 0.001 0.000 1.172 297 G HN 1.384 nan 8.290 nan 0.000 0.660 298 E N 2.144 122.386 120.200 0.069 0.000 2.373 298 E HA 0.588 4.938 4.350 -0.000 0.000 0.267 298 E C 0.385 177.083 176.600 0.163 0.000 1.032 298 E CA 0.539 57.007 56.400 0.113 0.000 0.889 298 E CB 0.226 30.002 29.700 0.125 0.000 0.984 298 E HN 0.757 nan 8.360 nan 0.000 0.425 299 Q N 0.542 120.444 119.800 0.170 0.000 2.260 299 Q HA 0.319 4.659 4.340 -0.000 0.000 0.242 299 Q C 0.296 176.427 176.000 0.219 0.000 0.932 299 Q CA -0.647 55.294 55.803 0.230 0.000 0.891 299 Q CB 1.014 29.918 28.738 0.276 0.000 1.222 299 Q HN 0.590 nan 8.270 nan 0.000 0.453 300 L N 0.225 121.587 121.223 0.232 0.000 2.577 300 L HA 0.400 4.740 4.340 -0.000 0.000 0.225 300 L C 0.797 177.732 176.870 0.108 0.000 1.053 300 L CA 0.874 55.807 54.840 0.154 0.000 0.866 300 L CB -0.403 41.737 42.059 0.135 0.000 1.132 300 L HN 0.841 nan 8.230 nan 0.000 0.486 301 G N -0.905 107.972 108.800 0.127 0.000 2.317 301 G HA2 0.324 4.284 3.960 -0.000 0.000 0.445 301 G HA3 0.324 4.284 3.960 -0.000 0.000 0.445 301 G C -0.733 173.976 174.900 -0.318 0.000 1.486 301 G CA -0.288 44.725 45.100 -0.145 0.000 0.991 301 G HN 0.269 nan 8.290 nan 0.000 0.660 302 Q N -0.519 118.675 119.800 -1.009 0.000 2.314 302 Q HA 0.776 5.116 4.340 -0.000 0.000 0.258 302 Q C 1.236 177.061 176.000 -0.291 0.000 0.954 302 Q CA 0.766 56.053 55.803 -0.860 0.000 0.890 302 Q CB 1.150 29.007 28.738 -1.467 0.000 1.210 302 Q HN 2.788 nan 8.270 nan 0.000 0.410 303 G N 0.163 108.965 108.800 0.002 0.000 3.450 303 G HA2 0.255 4.215 3.960 -0.000 0.000 0.668 303 G HA3 0.255 4.215 3.960 -0.000 0.000 0.668 303 G C 0.883 175.822 174.900 0.065 0.000 0.941 303 G CA 0.432 45.584 45.100 0.087 0.000 0.766 303 G HN 1.887 nan 8.290 nan 0.000 0.451 304 K N 0.781 121.204 120.400 0.038 0.000 2.127 304 K HA -0.094 4.226 4.320 -0.000 0.000 0.212 304 K C 2.751 179.240 176.600 -0.185 0.000 1.050 304 K CA 3.224 59.327 56.287 -0.307 0.000 0.929 304 K CB -1.664 30.649 32.500 -0.311 0.000 0.715 304 K HN 2.334 nan 8.250 nan 0.000 0.457 305 E N 1.359 121.500 120.200 -0.098 0.000 2.284 305 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 305 E C 1.939 178.490 176.600 -0.083 0.000 1.008 305 E CA 1.652 58.005 56.400 -0.078 0.000 0.829 305 E CB -0.657 29.013 29.700 -0.051 0.000 0.744 305 E HN 0.807 nan 8.360 nan 0.000 0.491 306 N N -1.189 117.453 118.700 -0.096 0.000 2.482 306 N HA 0.187 4.927 4.740 -0.000 0.000 0.179 306 N C 2.183 177.642 175.510 -0.086 0.000 1.039 306 N CA 0.976 53.972 53.050 -0.091 0.000 0.884 306 N CB 0.203 38.618 38.487 -0.121 0.000 1.113 306 N HN 0.445 nan 8.380 nan 0.000 0.440 307 A N 1.784 124.539 122.820 -0.110 0.000 1.969 307 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 307 A C 2.236 179.743 177.584 -0.128 0.000 1.169 307 A CA 0.894 52.867 52.037 -0.107 0.000 0.635 307 A CB -0.324 18.556 19.000 -0.200 0.000 0.810 307 A HN 0.165 nan 8.150 nan 0.000 0.445 308 R N -0.121 120.290 120.500 -0.149 0.000 2.061 308 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 308 R C 1.910 178.161 176.300 -0.081 0.000 1.140 308 R CA 1.496 57.522 56.100 -0.122 0.000 0.940 308 R CB -0.282 29.949 30.300 -0.114 0.000 0.839 308 R HN 0.273 nan 8.270 nan 0.000 0.429 309 K N -0.548 119.811 120.400 -0.068 0.000 2.228 309 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 309 K C 2.154 178.731 176.600 -0.039 0.000 1.045 309 K CA 2.057 58.316 56.287 -0.047 0.000 0.931 309 K CB -0.480 31.996 32.500 -0.041 0.000 0.727 309 K HN 0.290 nan 8.250 nan 0.000 0.458 310 F N 1.282 121.207 119.950 -0.042 0.000 2.098 310 F HA -0.035 4.492 4.527 -0.000 0.000 0.294 310 F C 2.504 178.284 175.800 -0.033 0.000 1.107 310 F CA 1.111 59.096 58.000 -0.024 0.000 1.234 310 F CB -1.100 37.895 39.000 -0.009 0.000 1.002 310 F HN -0.063 nan 8.300 nan 0.000 0.472 311 L N 0.603 121.792 121.223 -0.056 0.000 2.141 311 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 311 L C 3.195 180.030 176.870 -0.058 0.000 1.094 311 L CA 1.097 55.896 54.840 -0.069 0.000 0.763 311 L CB -1.071 40.929 42.059 -0.098 0.000 0.908 311 L HN 0.536 nan 8.230 nan 0.000 0.437 312 L N 0.471 121.662 121.223 -0.053 0.000 1.978 312 L HA -0.263 4.077 4.340 -0.000 0.000 0.218 312 L C 2.566 179.416 176.870 -0.033 0.000 1.075 312 L CA 2.825 57.639 54.840 -0.043 0.000 0.767 312 L CB -1.596 40.441 42.059 -0.037 0.000 0.890 312 L HN 0.558 nan 8.230 nan 0.000 0.434 313 E N -0.623 119.561 120.200 -0.026 0.000 2.051 313 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 313 E C 0.452 177.041 176.600 -0.017 0.000 0.979 313 E CA 0.530 56.919 56.400 -0.018 0.000 0.803 313 E CB -0.473 29.221 29.700 -0.011 0.000 0.761 313 E HN 0.717 nan 8.360 nan 0.000 0.451 314 N N 1.716 120.405 118.700 -0.017 0.000 2.399 314 N HA 0.051 4.791 4.740 -0.000 0.000 0.259 314 N C -0.060 175.433 175.510 -0.029 0.000 1.160 314 N CA 0.218 53.259 53.050 -0.015 0.000 0.946 314 N CB 1.527 40.011 38.487 -0.005 0.000 1.156 314 N HN 0.167 nan 8.380 nan 0.000 0.489 315 T N 0.562 115.100 114.554 -0.027 0.000 2.976 315 T HA -0.112 4.238 4.350 -0.000 0.000 0.257 315 T C 1.508 176.186 174.700 -0.038 0.000 1.051 315 T CA 0.579 62.657 62.100 -0.037 0.000 1.141 315 T CB 0.081 68.930 68.868 -0.032 0.000 0.881 315 T HN 0.596 nan 8.240 nan 0.000 0.461 316 D N 2.260 122.647 120.400 -0.022 0.000 2.205 316 D HA -0.170 4.469 4.640 -0.000 0.000 0.190 316 D C 2.265 178.553 176.300 -0.021 0.000 1.002 316 D CA 1.558 55.550 54.000 -0.012 0.000 0.848 316 D CB -1.182 39.621 40.800 0.006 0.000 0.975 316 D HN 0.311 nan 8.370 nan 0.000 0.449 317 V N 1.866 121.770 119.914 -0.017 0.000 2.231 317 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 317 V C 2.769 178.780 176.094 -0.137 0.000 1.054 317 V CA 3.487 65.761 62.300 -0.042 0.000 1.015 317 V CB -1.086 30.724 31.823 -0.022 0.000 0.638 317 V HN 0.435 nan 8.190 nan 0.000 0.444 318 A N 0.367 123.111 122.820 -0.127 0.000 1.884 318 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 318 A C 2.071 179.569 177.584 -0.143 0.000 1.197 318 A CA 2.444 54.389 52.037 -0.153 0.000 0.637 318 A CB -1.218 17.715 19.000 -0.112 0.000 0.827 318 A HN 0.723 nan 8.150 nan 0.000 0.450 319 N N -0.483 118.159 118.700 -0.098 0.000 2.036 319 N HA -0.261 4.479 4.740 -0.000 0.000 0.199 319 N C 1.866 177.320 175.510 -0.094 0.000 1.036 319 N CA 2.696 55.697 53.050 -0.082 0.000 0.870 319 N CB -0.725 37.732 38.487 -0.051 0.000 1.055 319 N HN 0.750 nan 8.380 nan 0.000 0.436 320 E N 1.135 121.285 120.200 -0.083 0.000 2.152 320 E HA 0.030 4.379 4.350 -0.000 0.000 0.192 320 E C 2.136 178.648 176.600 -0.147 0.000 0.983 320 E CA 0.678 57.038 56.400 -0.067 0.000 0.818 320 E CB -0.671 29.040 29.700 0.017 0.000 0.758 320 E HN 0.417 nan 8.360 nan 0.000 0.467 321 I N 0.666 121.081 120.570 -0.258 0.000 2.264 321 I HA -0.269 3.900 4.170 -0.000 0.000 0.248 321 I C 2.791 178.707 176.117 -0.334 0.000 1.111 321 I CA 2.007 63.070 61.300 -0.395 0.000 1.382 321 I CB -0.115 37.611 38.000 -0.457 0.000 1.060 321 I HN 0.488 nan 8.210 nan 0.000 0.418 322 E N 1.742 121.801 120.200 -0.234 0.000 2.072 322 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 322 E C 2.005 178.500 176.600 -0.175 0.000 0.985 322 E CA 1.109 57.394 56.400 -0.192 0.000 0.801 322 E CB 0.099 29.715 29.700 -0.140 0.000 0.750 322 E HN 0.433 nan 8.360 nan 0.000 0.452 323 K N 0.091 120.406 120.400 -0.141 0.000 2.362 323 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 323 K C 2.050 178.586 176.600 -0.106 0.000 1.046 323 K CA 0.500 56.730 56.287 -0.095 0.000 0.952 323 K CB 0.159 32.626 32.500 -0.054 0.000 0.753 323 K HN -0.009 nan 8.250 nan 0.000 0.466 324 K N 0.765 121.036 120.400 -0.216 0.000 2.166 324 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 324 K C 2.026 178.377 176.600 -0.415 0.000 1.052 324 K CA 0.776 56.880 56.287 -0.305 0.000 0.969 324 K CB 0.134 32.283 32.500 -0.586 0.000 0.761 324 K HN 0.150 nan 8.250 nan 0.000 0.459 325 I N 1.486 121.762 120.570 -0.489 0.000 2.333 325 I HA -0.165 4.005 4.170 -0.000 0.000 0.246 325 I C 2.734 178.803 176.117 -0.079 0.000 1.106 325 I CA 1.214 62.348 61.300 -0.277 0.000 1.411 325 I CB -0.470 37.346 38.000 -0.306 0.000 1.082 325 I HN 0.030 nan 8.210 nan 0.000 0.420 326 K N 1.197 121.539 120.400 -0.097 0.000 2.209 326 K HA -0.112 4.207 4.320 -0.000 0.000 0.204 326 K C 2.064 178.664 176.600 0.001 0.000 1.048 326 K CA 1.731 57.991 56.287 -0.045 0.000 0.940 326 K CB -1.474 30.991 32.500 -0.058 0.000 0.729 326 K HN 0.588 nan 8.250 nan 0.000 0.451 327 E N 1.253 121.461 120.200 0.013 0.000 2.060 327 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 327 E C 2.018 178.672 176.600 0.091 0.000 0.974 327 E CA 1.458 57.887 56.400 0.049 0.000 0.808 327 E CB -0.514 29.219 29.700 0.056 0.000 0.768 327 E HN 0.646 nan 8.360 nan 0.000 0.453 328 K N -0.507 119.984 120.400 0.152 0.000 2.442 328 K HA -0.021 4.299 4.320 -0.000 0.000 0.200 328 K C 0.025 176.718 176.600 0.155 0.000 1.045 328 K CA 0.761 57.170 56.287 0.204 0.000 0.937 328 K CB -0.585 32.143 32.500 0.379 0.000 0.757 328 K HN 0.375 nan 8.250 nan 0.000 0.474 329 L N -2.220 119.076 121.223 0.122 0.000 2.277 329 L HA 0.505 4.845 4.340 -0.000 0.000 0.254 329 L C 0.950 177.855 176.870 0.059 0.000 1.044 329 L CA -0.827 54.071 54.840 0.098 0.000 0.842 329 L CB 0.858 42.989 42.059 0.120 0.000 1.422 329 L HN -0.055 nan 8.230 nan 0.000 0.422 330 G N -0.626 108.203 108.800 0.049 0.000 2.641 330 G HA2 0.386 4.346 3.960 -0.000 0.000 0.310 330 G HA3 0.386 4.346 3.960 -0.000 0.000 0.310 330 G C -0.335 174.579 174.900 0.022 0.000 1.291 330 G CA 0.876 45.995 45.100 0.033 0.000 1.133 330 G HN 1.108 nan 8.290 nan 0.000 0.660 331 I N 0.000 120.579 120.570 0.016 0.000 2.984 331 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 331 I CA 0.000 61.305 61.300 0.008 0.000 1.566 331 I CB 0.000 38.005 38.000 0.008 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494