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 3gba_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANRTLIVTT ILEEPYVMYR KSDKPLYGND RFEGYCLDLL KELSNILGFL DATA SEQUENCE YDVKLVPDGK YGAQNDKGEW NGMVKELIDH RADLAVAPLT ITYVREKVID DATA SEQUENCE FSKPFMTLGI SILYRKGTPI DSADDLAKQT KIEYGAVRDG STMTFFKKSK DATA SEQUENCE ISTYEKMWAF MSSRQQSALV KNSDEGIQRV LTTDYALLME STSIEYVTQR DATA SEQUENCE NcNLTQIGGL IDSKGYGVGT PIGSPYRDKI TIAILQLQEE GKLHMMKEKW DATA SEQUENCE WRGNGcP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 A N -0.569 122.272 122.820 0.035 0.000 2.019 2 A HA 0.058 4.377 4.320 -0.000 0.000 0.219 2 A C 1.454 179.079 177.584 0.069 0.000 1.164 2 A CA 1.715 53.780 52.037 0.047 0.000 0.644 2 A CB -0.273 18.749 19.000 0.037 0.000 0.805 2 A HN 0.452 nan 8.150 nan 0.000 0.449 3 N N 0.166 118.902 118.700 0.060 0.000 2.321 3 N HA 0.062 4.802 4.740 -0.000 0.000 0.242 3 N C -0.250 175.299 175.510 0.065 0.000 1.141 3 N CA -0.136 52.957 53.050 0.073 0.000 0.864 3 N CB 0.294 38.816 38.487 0.058 0.000 1.100 3 N HN 0.681 nan 8.380 nan 0.000 0.510 4 R N 0.163 120.695 120.500 0.055 0.000 2.679 4 R HA 0.151 4.490 4.340 -0.000 0.000 0.268 4 R C -0.244 176.081 176.300 0.041 0.000 1.044 4 R CA 0.116 56.239 56.100 0.038 0.000 1.105 4 R CB -0.174 30.141 30.300 0.025 0.000 0.989 4 R HN -0.230 nan 8.270 nan 0.000 0.447 5 T N 3.889 118.461 114.554 0.031 0.000 2.888 5 T HA 0.146 4.495 4.350 -0.000 0.000 0.301 5 T C 0.455 175.155 174.700 0.000 0.000 1.001 5 T CA -0.300 61.823 62.100 0.037 0.000 1.147 5 T CB 0.317 69.200 68.868 0.024 0.000 0.931 5 T HN 0.314 nan 8.240 nan 0.000 0.541 6 L N 4.128 125.339 121.223 -0.019 0.000 2.349 6 L HA 0.330 4.670 4.340 -0.000 0.000 0.275 6 L C 0.241 177.069 176.870 -0.069 0.000 1.115 6 L CA -0.913 53.838 54.840 -0.148 0.000 0.820 6 L CB 0.454 42.258 42.059 -0.424 0.000 1.135 6 L HN 0.398 nan 8.230 nan 0.000 0.445 7 I N 4.016 124.527 120.570 -0.098 0.000 2.352 7 I HA 0.185 4.354 4.170 -0.000 0.000 0.290 7 I C 0.136 176.193 176.117 -0.101 0.000 1.036 7 I CA -0.267 60.996 61.300 -0.061 0.000 1.336 7 I CB 1.310 39.276 38.000 -0.055 0.000 1.407 7 I HN 0.174 nan 8.210 nan 0.000 0.497 8 V N 5.745 125.620 119.914 -0.065 0.000 2.334 8 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 8 V C 0.499 176.523 176.094 -0.115 0.000 1.016 8 V CA -0.604 61.631 62.300 -0.109 0.000 0.832 8 V CB 1.611 33.376 31.823 -0.097 0.000 0.999 8 V HN 0.827 nan 8.190 nan 0.000 0.439 9 T N 3.892 118.367 114.554 -0.133 0.000 2.897 9 T HA 0.551 4.901 4.350 -0.000 0.000 0.294 9 T C -0.068 174.522 174.700 -0.183 0.000 1.004 9 T CA 0.379 62.394 62.100 -0.143 0.000 1.106 9 T CB 1.086 69.880 68.868 -0.123 0.000 0.949 9 T HN 0.930 nan 8.240 nan 0.000 0.520 10 T N 3.274 117.692 114.554 -0.227 0.000 2.648 10 T HA 0.667 5.017 4.350 -0.000 0.000 0.304 10 T C -1.886 172.622 174.700 -0.320 0.000 1.312 10 T CA -0.646 61.287 62.100 -0.279 0.000 1.023 10 T CB 0.992 69.675 68.868 -0.308 0.000 1.612 10 T HN 0.679 nan 8.240 nan 0.000 0.487 11 I N 1.367 121.723 120.570 -0.357 0.000 2.752 11 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 11 I C -1.245 174.697 176.117 -0.292 0.000 1.219 11 I CA -1.171 59.918 61.300 -0.352 0.000 1.030 11 I CB 1.702 39.382 38.000 -0.533 0.000 1.259 11 I HN 0.618 nan 8.210 nan 0.000 0.423 12 L N 5.752 126.832 121.223 -0.238 0.000 2.462 12 L HA 0.266 4.605 4.340 -0.000 0.000 0.272 12 L C -0.500 176.307 176.870 -0.106 0.000 1.166 12 L CA 0.629 55.350 54.840 -0.198 0.000 0.880 12 L CB 0.202 42.148 42.059 -0.189 0.000 1.142 12 L HN 0.502 nan 8.230 nan 0.000 0.473 13 E N 2.836 122.990 120.200 -0.077 0.000 2.531 13 E HA 0.171 4.521 4.350 -0.000 0.000 0.323 13 E C -1.367 175.216 176.600 -0.028 0.000 0.908 13 E CA -0.434 55.972 56.400 0.011 0.000 0.792 13 E CB 1.014 30.763 29.700 0.081 0.000 1.360 13 E HN 0.481 nan 8.360 nan 0.000 0.394 14 E N 5.388 125.534 120.200 -0.090 0.000 2.338 14 E HA 0.189 4.538 4.350 -0.000 0.000 0.272 14 E C -1.760 174.407 176.600 -0.721 0.000 1.029 14 E CA -1.636 54.569 56.400 -0.325 0.000 0.872 14 E CB 1.006 30.604 29.700 -0.169 0.000 1.015 14 E HN 0.336 nan 8.360 nan 0.000 0.417 15 P HA 0.052 nan 4.420 nan 0.000 0.259 15 P C -0.159 176.643 177.300 -0.830 0.000 1.530 15 P CA 0.138 62.659 63.100 -0.965 0.000 1.022 15 P CB 0.086 31.103 31.700 -1.139 0.000 1.514 16 Y N 0.009 120.036 120.300 -0.455 0.000 2.206 16 Y HA 0.032 4.581 4.550 -0.001 0.000 0.292 16 Y C 1.341 177.031 175.900 -0.351 0.000 1.123 16 Y CA 1.020 58.938 58.100 -0.303 0.000 1.142 16 Y CB 0.062 38.425 38.460 -0.162 0.000 1.006 16 Y HN -0.250 nan 8.280 nan 0.000 0.518 17 V N 1.372 121.190 119.914 -0.160 0.000 2.567 17 V HA 0.355 4.474 4.120 -0.000 0.000 0.298 17 V C -0.657 175.326 176.094 -0.186 0.000 1.047 17 V CA -0.874 61.302 62.300 -0.207 0.000 0.880 17 V CB 1.638 33.312 31.823 -0.248 0.000 1.009 17 V HN 0.083 nan 8.190 nan 0.000 0.429 18 M N 3.392 122.914 119.600 -0.130 0.000 2.575 18 M HA 0.588 5.067 4.480 -0.000 0.000 0.284 18 M C -1.548 174.776 176.300 0.041 0.000 1.253 18 M CA -0.785 54.470 55.300 -0.075 0.000 0.861 18 M CB 2.865 35.438 32.600 -0.046 0.000 1.733 18 M HN 0.457 nan 8.290 nan 0.000 0.462 19 Y N 1.530 121.895 120.300 0.109 0.000 2.496 19 Y HA 0.218 4.767 4.550 -0.000 0.000 0.334 19 Y C 0.665 176.573 175.900 0.012 0.000 1.080 19 Y CA 0.012 58.132 58.100 0.032 0.000 1.355 19 Y CB 0.127 38.581 38.460 -0.010 0.000 1.193 19 Y HN 0.496 nan 8.280 nan 0.000 0.523 20 R N 3.801 124.396 120.500 0.159 0.000 2.537 20 R HA 0.106 4.445 4.340 -0.000 0.000 0.280 20 R C -0.628 175.707 176.300 0.058 0.000 1.058 20 R CA -0.334 55.825 56.100 0.100 0.000 1.057 20 R CB 0.372 30.712 30.300 0.066 0.000 0.973 20 R HN 0.609 nan 8.270 nan 0.000 0.438 21 K N 2.038 122.472 120.400 0.055 0.000 2.205 21 K HA 0.196 4.515 4.320 -0.000 0.000 0.279 21 K C -0.681 175.918 176.600 -0.002 0.000 1.027 21 K CA -0.197 56.103 56.287 0.021 0.000 0.932 21 K CB 1.652 34.172 32.500 0.034 0.000 1.032 21 K HN 0.510 nan 8.250 nan 0.000 0.466 22 S N 0.965 116.647 115.700 -0.030 0.000 2.537 22 S HA 0.097 4.567 4.470 -0.000 0.000 0.270 22 S C -0.234 174.340 174.600 -0.044 0.000 1.142 22 S CA -0.793 57.385 58.200 -0.037 0.000 0.870 22 S CB 1.046 64.209 63.200 -0.061 0.000 1.112 22 S HN 0.729 nan 8.310 nan 0.000 0.466 23 D N 2.509 122.890 120.400 -0.031 0.000 2.312 23 D HA 0.033 4.672 4.640 -0.000 0.000 0.211 23 D C 0.507 176.784 176.300 -0.038 0.000 0.964 23 D CA 0.851 54.833 54.000 -0.030 0.000 0.877 23 D CB -0.114 40.675 40.800 -0.017 0.000 0.924 23 D HN 0.659 nan 8.370 nan 0.000 0.515 24 K N -0.142 120.230 120.400 -0.046 0.000 2.340 24 K HA 0.541 4.861 4.320 -0.000 0.000 0.244 24 K C -2.895 173.640 176.600 -0.108 0.000 0.973 24 K CA -2.171 54.085 56.287 -0.050 0.000 0.828 24 K CB 1.516 34.006 32.500 -0.016 0.000 1.226 24 K HN -0.259 nan 8.250 nan 0.000 0.437 25 P HA 0.010 nan 4.420 nan 0.000 0.265 25 P C -0.749 176.258 177.300 -0.488 0.000 1.193 25 P CA 0.099 62.995 63.100 -0.341 0.000 0.765 25 P CB 0.490 31.994 31.700 -0.325 0.000 0.823 26 L N 3.344 124.208 121.223 -0.598 0.000 2.330 26 L HA 0.525 4.864 4.340 -0.000 0.000 0.271 26 L C -0.199 176.227 176.870 -0.740 0.000 1.013 26 L CA -0.946 53.603 54.840 -0.484 0.000 0.816 26 L CB 1.048 42.947 42.059 -0.266 0.000 1.287 26 L HN 0.348 nan 8.230 nan 0.000 0.435 27 Y N -0.439 119.813 120.300 -0.080 0.000 2.553 27 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 27 Y C 0.746 176.612 175.900 -0.055 0.000 1.019 27 Y CA -0.099 57.961 58.100 -0.067 0.000 1.032 27 Y CB 1.878 40.313 38.460 -0.042 0.000 1.284 27 Y HN 0.792 nan 8.280 nan 0.000 0.466 28 G N 1.738 110.614 108.800 0.127 0.000 2.552 28 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.265 28 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.265 28 G C 0.604 175.564 174.900 0.100 0.000 1.234 28 G CA 0.418 45.581 45.100 0.106 0.000 0.944 28 G HN 0.672 nan 8.290 nan 0.000 0.568 29 N N 0.604 119.389 118.700 0.142 0.000 2.289 29 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 29 N C 1.679 177.294 175.510 0.175 0.000 1.016 29 N CA 1.489 54.691 53.050 0.252 0.000 0.872 29 N CB -0.429 38.177 38.487 0.197 0.000 0.973 29 N HN 0.623 nan 8.380 nan 0.000 0.433 30 D N 0.849 121.288 120.400 0.065 0.000 2.309 30 D HA -0.057 4.582 4.640 -0.000 0.000 0.212 30 D C 1.612 177.871 176.300 -0.068 0.000 0.968 30 D CA 0.558 54.574 54.000 0.026 0.000 0.882 30 D CB 0.111 40.925 40.800 0.023 0.000 0.918 30 D HN 0.173 nan 8.370 nan 0.000 0.503 31 R N -1.186 119.171 120.500 -0.238 0.000 2.193 31 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 31 R C -0.017 176.021 176.300 -0.437 0.000 1.110 31 R CA 0.486 56.309 56.100 -0.462 0.000 0.988 31 R CB 0.011 29.818 30.300 -0.821 0.000 0.871 31 R HN 0.161 nan 8.270 nan 0.000 0.458 32 F N 0.240 120.246 119.950 0.092 0.000 2.538 32 F HA 0.313 4.840 4.527 -0.000 0.000 0.325 32 F C 0.185 175.998 175.800 0.022 0.000 1.066 32 F CA -1.288 56.731 58.000 0.033 0.000 0.946 32 F CB 1.486 40.478 39.000 -0.014 0.000 1.199 32 F HN -0.062 nan 8.300 nan 0.000 0.473 33 E N 0.380 120.683 120.200 0.171 0.000 2.429 33 E HA 0.862 5.212 4.350 -0.000 0.000 0.276 33 E C -0.650 175.797 176.600 -0.254 0.000 0.953 33 E CA -1.336 55.101 56.400 0.061 0.000 0.787 33 E CB 2.579 32.395 29.700 0.194 0.000 1.307 33 E HN 0.926 nan 8.360 nan 0.000 0.458 34 G N -0.156 108.247 108.800 -0.662 0.000 2.361 34 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.331 34 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.331 34 G C -0.557 173.565 174.900 -1.295 0.000 1.324 34 G CA -0.319 43.834 45.100 -1.578 0.000 0.984 34 G HN 0.658 nan 8.290 nan 0.000 0.586 35 Y N -0.143 119.252 120.300 -1.509 0.000 2.128 35 Y HA -0.162 4.387 4.550 -0.000 0.000 0.284 35 Y C 3.028 178.786 175.900 -0.237 0.000 1.154 35 Y CA 3.180 60.897 58.100 -0.638 0.000 1.149 35 Y CB -0.297 38.013 38.460 -0.250 0.000 0.976 35 Y HN 0.554 nan 8.280 nan 0.000 0.505 36 C N -0.140 119.175 119.300 0.024 0.000 2.432 36 C HA -0.111 4.349 4.460 -0.000 0.000 0.280 36 C C 2.627 177.513 174.990 -0.173 0.000 1.353 36 C CA 0.398 59.396 59.018 -0.033 0.000 1.766 36 C CB -1.304 26.442 27.740 0.010 0.000 1.924 36 C HN 0.580 nan 8.230 nan 0.000 0.509 37 L N 0.813 121.931 121.223 -0.176 0.000 2.093 37 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 37 L C 2.129 178.942 176.870 -0.095 0.000 1.085 37 L CA 1.969 56.742 54.840 -0.111 0.000 0.755 37 L CB -1.491 40.553 42.059 -0.025 0.000 0.904 37 L HN 0.327 nan 8.230 nan 0.000 0.435 38 D N -0.232 120.110 120.400 -0.098 0.000 2.117 38 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 38 D C 2.174 178.369 176.300 -0.175 0.000 0.982 38 D CA 0.732 54.696 54.000 -0.061 0.000 0.828 38 D CB -0.099 40.729 40.800 0.047 0.000 0.967 38 D HN 0.106 nan 8.370 nan 0.000 0.464 39 L N 0.566 121.604 121.223 -0.308 0.000 2.017 39 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 39 L C 2.043 178.766 176.870 -0.245 0.000 1.073 39 L CA 1.338 55.983 54.840 -0.325 0.000 0.745 39 L CB -0.740 41.048 42.059 -0.451 0.000 0.894 39 L HN 0.026 nan 8.230 nan 0.000 0.432 40 L N -0.134 120.930 121.223 -0.265 0.000 2.046 40 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 40 L C 2.562 179.212 176.870 -0.367 0.000 1.077 40 L CA 2.105 56.741 54.840 -0.340 0.000 0.747 40 L CB -0.898 40.876 42.059 -0.475 0.000 0.896 40 L HN 0.399 nan 8.230 nan 0.000 0.432 41 K N -0.792 119.477 120.400 -0.219 0.000 2.032 41 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 41 K C 1.959 178.493 176.600 -0.111 0.000 1.048 41 K CA 1.641 57.885 56.287 -0.072 0.000 0.927 41 K CB -0.055 32.458 32.500 0.022 0.000 0.712 41 K HN 0.373 nan 8.250 nan 0.000 0.441 42 E N 0.801 120.932 120.200 -0.115 0.000 2.051 42 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 42 E C 2.180 178.708 176.600 -0.121 0.000 0.991 42 E CA 1.086 57.428 56.400 -0.098 0.000 0.799 42 E CB -0.225 29.426 29.700 -0.082 0.000 0.748 42 E HN 0.380 nan 8.360 nan 0.000 0.449 43 L N 0.910 122.052 121.223 -0.135 0.000 2.046 43 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 43 L C 2.766 179.434 176.870 -0.336 0.000 1.077 43 L CA 1.288 56.075 54.840 -0.089 0.000 0.747 43 L CB -0.567 41.521 42.059 0.050 0.000 0.896 43 L HN 0.114 nan 8.230 nan 0.000 0.432 44 S N 0.115 115.413 115.700 -0.669 0.000 2.383 44 S HA -0.186 4.283 4.470 -0.000 0.000 0.229 44 S C 1.858 176.113 174.600 -0.575 0.000 1.030 44 S CA 1.664 59.125 58.200 -1.231 0.000 1.002 44 S CB -0.206 62.652 63.200 -0.571 0.000 0.829 44 S HN 0.428 nan 8.310 nan 0.000 0.467 45 N N 1.333 119.863 118.700 -0.282 0.000 2.109 45 N HA 0.085 4.824 4.740 -0.000 0.000 0.188 45 N C 1.815 177.261 175.510 -0.107 0.000 1.034 45 N CA 1.546 54.509 53.050 -0.145 0.000 0.846 45 N CB -0.585 37.852 38.487 -0.083 0.000 1.010 45 N HN 0.464 nan 8.380 nan 0.000 0.425 46 I N 0.767 121.283 120.570 -0.090 0.000 2.226 46 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 46 I C 1.567 177.686 176.117 0.003 0.000 1.100 46 I CA 1.037 62.320 61.300 -0.029 0.000 1.374 46 I CB -0.089 37.909 38.000 -0.004 0.000 1.057 46 I HN 0.046 nan 8.210 nan 0.000 0.413 47 L N 0.022 121.248 121.223 0.004 0.000 2.585 47 L HA 0.280 4.619 4.340 -0.000 0.000 0.226 47 L C 1.205 178.166 176.870 0.152 0.000 1.113 47 L CA 0.282 55.209 54.840 0.145 0.000 0.876 47 L CB -0.158 42.128 42.059 0.379 0.000 1.072 47 L HN 0.422 nan 8.230 nan 0.000 0.468 48 G N 1.510 110.304 108.800 -0.011 0.000 2.289 48 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.280 48 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.280 48 G C -0.167 174.813 174.900 0.135 0.000 1.089 48 G CA 0.313 45.428 45.100 0.026 0.000 0.939 48 G HN 0.348 nan 8.290 nan 0.000 0.499 49 F N -1.768 118.242 119.950 0.099 0.000 2.579 49 F HA 0.888 5.415 4.527 -0.001 0.000 0.324 49 F C -0.164 175.702 175.800 0.111 0.000 1.058 49 F CA -2.396 55.662 58.000 0.096 0.000 0.944 49 F CB 1.229 40.275 39.000 0.076 0.000 1.245 49 F HN 0.046 nan 8.300 nan 0.000 0.477 50 L N 2.236 123.674 121.223 0.359 0.000 2.344 50 L HA 0.586 4.926 4.340 -0.000 0.000 0.272 50 L C -0.993 176.094 176.870 0.361 0.000 1.035 50 L CA -1.172 53.788 54.840 0.200 0.000 0.807 50 L CB 1.646 43.738 42.059 0.055 0.000 1.237 50 L HN 0.878 nan 8.230 nan 0.000 0.442 51 Y N -1.158 119.246 120.300 0.174 0.000 2.588 51 Y HA 0.680 5.229 4.550 -0.000 0.000 0.343 51 Y C -1.444 174.498 175.900 0.070 0.000 1.065 51 Y CA -1.474 56.705 58.100 0.132 0.000 1.038 51 Y CB 1.543 40.132 38.460 0.215 0.000 1.297 51 Y HN 0.391 nan 8.280 nan 0.000 0.467 52 D N 1.534 122.050 120.400 0.194 0.000 2.542 52 D HA 0.396 5.036 4.640 -0.000 0.000 0.252 52 D C -1.519 174.873 176.300 0.153 0.000 1.222 52 D CA -0.366 53.708 54.000 0.123 0.000 0.895 52 D CB 2.094 42.931 40.800 0.061 0.000 1.207 52 D HN 0.568 nan 8.370 nan 0.000 0.558 53 V N 4.940 124.968 119.914 0.189 0.000 2.488 53 V HA 0.297 4.417 4.120 -0.000 0.000 0.277 53 V C 0.402 176.515 176.094 0.032 0.000 1.046 53 V CA -0.084 62.259 62.300 0.071 0.000 0.986 53 V CB 0.827 32.668 31.823 0.029 0.000 0.989 53 V HN 0.381 nan 8.190 nan 0.000 0.475 54 K N 5.655 126.022 120.400 -0.055 0.000 2.463 54 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 54 K C -1.025 175.509 176.600 -0.110 0.000 0.942 54 K CA -0.709 55.559 56.287 -0.031 0.000 0.814 54 K CB 2.251 34.746 32.500 -0.009 0.000 1.122 54 K HN 0.497 nan 8.250 nan 0.000 0.425 55 L N 2.621 123.788 121.223 -0.093 0.000 2.455 55 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 55 L C 0.746 177.565 176.870 -0.085 0.000 1.174 55 L CA -0.426 54.336 54.840 -0.130 0.000 0.869 55 L CB 0.678 42.698 42.059 -0.066 0.000 1.130 55 L HN 0.366 nan 8.230 nan 0.000 0.474 56 V N 6.914 126.756 119.914 -0.120 0.000 2.557 56 V HA -0.019 4.101 4.120 -0.000 0.000 0.301 56 V C -1.119 174.947 176.094 -0.047 0.000 1.026 56 V CA -0.726 61.519 62.300 -0.090 0.000 1.137 56 V CB 1.127 32.874 31.823 -0.126 0.000 0.917 56 V HN 0.681 nan 8.190 nan 0.000 0.484 57 P HA -0.095 nan 4.420 nan 0.000 0.218 57 P C 0.693 177.996 177.300 0.005 0.000 1.149 57 P CA 1.403 64.503 63.100 -0.000 0.000 0.817 57 P CB 0.065 31.769 31.700 0.007 0.000 0.785 58 D N -2.276 118.126 120.400 0.004 0.000 2.340 58 D HA 0.141 4.780 4.640 -0.000 0.000 0.217 58 D C 1.269 177.576 176.300 0.012 0.000 1.081 58 D CA 0.217 54.226 54.000 0.015 0.000 0.842 58 D CB -0.972 39.844 40.800 0.027 0.000 0.934 58 D HN 0.151 nan 8.370 nan 0.000 0.511 59 G N 0.410 109.202 108.800 -0.013 0.000 2.179 59 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.257 59 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.257 59 G C -0.019 174.872 174.900 -0.015 0.000 1.010 59 G CA 0.478 45.564 45.100 -0.024 0.000 0.736 59 G HN 0.494 nan 8.290 nan 0.000 0.513 60 K N -1.591 118.802 120.400 -0.011 0.000 2.259 60 K HA 0.594 4.914 4.320 -0.000 0.000 0.249 60 K C 0.602 177.213 176.600 0.018 0.000 0.942 60 K CA -1.092 55.231 56.287 0.059 0.000 0.816 60 K CB 1.338 33.898 32.500 0.100 0.000 1.155 60 K HN 0.020 nan 8.250 nan 0.000 0.428 61 Y N 0.750 121.081 120.300 0.052 0.000 2.130 61 Y HA 0.029 4.578 4.550 -0.000 0.000 0.287 61 Y C 1.180 177.144 175.900 0.107 0.000 1.124 61 Y CA 1.227 59.360 58.100 0.055 0.000 1.118 61 Y CB 0.480 38.974 38.460 0.057 0.000 0.994 61 Y HN 0.778 nan 8.280 nan 0.000 0.497 62 G N -0.845 108.157 108.800 0.337 0.000 2.196 62 G HA2 0.476 4.436 3.960 -0.000 0.000 0.215 62 G HA3 0.476 4.436 3.960 -0.000 0.000 0.215 62 G C -1.825 173.351 174.900 0.459 0.000 1.640 62 G CA -0.451 44.877 45.100 0.379 0.000 0.946 62 G HN 0.427 nan 8.290 nan 0.000 0.710 63 A N 1.819 124.819 122.820 0.299 0.000 2.566 63 A HA 0.900 5.219 4.320 -0.000 0.000 0.292 63 A C -0.379 176.919 177.584 -0.476 0.000 1.112 63 A CA -0.627 51.386 52.037 -0.041 0.000 0.707 63 A CB 1.955 20.948 19.000 -0.013 0.000 1.302 63 A HN 0.983 nan 8.150 nan 0.000 0.409 64 Q N 0.988 120.202 119.800 -0.976 0.000 2.296 64 Q HA 0.338 4.678 4.340 -0.000 0.000 0.257 64 Q C 0.074 175.818 176.000 -0.426 0.000 0.942 64 Q CA -0.603 54.605 55.803 -0.992 0.000 0.939 64 Q CB 0.584 28.600 28.738 -1.203 0.000 1.198 64 Q HN 0.853 nan 8.270 nan 0.000 0.429 65 N N 2.114 120.652 118.700 -0.271 0.000 2.374 65 N HA -0.025 4.715 4.740 -0.000 0.000 0.284 65 N C 0.345 175.792 175.510 -0.106 0.000 1.280 65 N CA 0.003 52.974 53.050 -0.132 0.000 0.963 65 N CB 0.245 38.691 38.487 -0.069 0.000 1.141 65 N HN 0.609 nan 8.380 nan 0.000 0.565 66 D N -1.149 119.218 120.400 -0.054 0.000 2.310 66 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 66 D C 0.492 176.772 176.300 -0.034 0.000 0.965 66 D CA 1.288 55.267 54.000 -0.035 0.000 0.879 66 D CB -0.252 40.542 40.800 -0.011 0.000 0.921 66 D HN 0.634 nan 8.370 nan 0.000 0.510 67 K N -0.597 119.781 120.400 -0.038 0.000 2.404 67 K HA 0.274 4.593 4.320 -0.000 0.000 0.194 67 K C 1.156 177.734 176.600 -0.037 0.000 1.023 67 K CA 0.420 56.691 56.287 -0.027 0.000 1.094 67 K CB 0.453 32.944 32.500 -0.015 0.000 0.841 67 K HN 0.259 nan 8.250 nan 0.000 0.523 68 G N 1.718 110.473 108.800 -0.074 0.000 2.159 68 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 68 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 68 G C -0.353 174.480 174.900 -0.112 0.000 0.977 68 G CA -0.026 45.018 45.100 -0.093 0.000 0.652 68 G HN 0.382 nan 8.290 nan 0.000 0.531 69 E N -1.015 119.124 120.200 -0.102 0.000 2.214 69 E HA 0.519 4.868 4.350 -0.000 0.000 0.274 69 E C -0.202 176.334 176.600 -0.108 0.000 0.977 69 E CA -0.974 55.407 56.400 -0.031 0.000 0.827 69 E CB 0.952 30.665 29.700 0.020 0.000 1.130 69 E HN 0.315 nan 8.360 nan 0.000 0.394 70 W N 1.967 123.276 121.300 0.015 0.000 2.283 70 W HA 0.164 4.824 4.660 -0.001 0.000 0.341 70 W C 0.581 177.111 176.519 0.020 0.000 1.206 70 W CA -0.062 57.295 57.345 0.020 0.000 1.294 70 W CB 0.594 30.064 29.460 0.016 0.000 1.154 70 W HN 0.573 nan 8.180 nan 0.000 0.613 71 N N 0.118 118.998 118.700 0.299 0.000 3.167 71 N HA 0.776 5.516 4.740 -0.000 0.000 0.323 71 N C 0.292 175.915 175.510 0.189 0.000 1.478 71 N CA -0.122 53.037 53.050 0.182 0.000 0.753 71 N CB 0.222 38.776 38.487 0.111 0.000 1.721 71 N HN 0.746 nan 8.380 nan 0.000 0.618 72 G N -0.489 108.379 108.800 0.112 0.000 2.601 72 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 72 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 72 G C 0.598 175.519 174.900 0.035 0.000 1.294 72 G CA 0.483 45.628 45.100 0.075 0.000 0.912 72 G HN 0.669 nan 8.290 nan 0.000 0.574 73 M N -0.409 119.188 119.600 -0.005 0.000 2.229 73 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 73 M C 2.784 179.054 176.300 -0.049 0.000 1.063 73 M CA 1.843 57.112 55.300 -0.052 0.000 1.114 73 M CB -0.482 32.061 32.600 -0.095 0.000 1.387 73 M HN 0.381 nan 8.290 nan 0.000 0.420 74 V N 0.538 120.442 119.914 -0.017 0.000 2.287 74 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 74 V C 2.378 178.414 176.094 -0.097 0.000 1.053 74 V CA 1.950 64.177 62.300 -0.121 0.000 1.027 74 V CB -0.718 30.996 31.823 -0.182 0.000 0.646 74 V HN 0.379 nan 8.190 nan 0.000 0.447 75 K N 0.231 120.652 120.400 0.035 0.000 2.097 75 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 75 K C 2.067 178.674 176.600 0.012 0.000 1.050 75 K CA 1.286 57.608 56.287 0.059 0.000 0.938 75 K CB -0.352 32.223 32.500 0.125 0.000 0.718 75 K HN 0.397 nan 8.250 nan 0.000 0.442 76 E N 0.473 120.669 120.200 -0.007 0.000 2.118 76 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 76 E C 2.038 178.620 176.600 -0.031 0.000 0.992 76 E CA 1.203 57.591 56.400 -0.021 0.000 0.804 76 E CB -0.221 29.453 29.700 -0.042 0.000 0.741 76 E HN 0.358 nan 8.360 nan 0.000 0.458 77 L N 0.173 121.356 121.223 -0.068 0.000 2.044 77 L HA -0.097 4.242 4.340 -0.000 0.000 0.205 77 L C 2.591 179.457 176.870 -0.007 0.000 1.075 77 L CA 0.685 55.474 54.840 -0.085 0.000 0.747 77 L CB -0.387 41.572 42.059 -0.166 0.000 0.903 77 L HN 0.062 nan 8.230 nan 0.000 0.435 78 I N 0.184 120.730 120.570 -0.040 0.000 2.194 78 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 78 I C 1.395 177.538 176.117 0.044 0.000 1.093 78 I CA 1.344 62.636 61.300 -0.014 0.000 1.355 78 I CB -0.302 37.666 38.000 -0.053 0.000 1.046 78 I HN 0.266 nan 8.210 nan 0.000 0.413 79 D N -0.676 119.748 120.400 0.041 0.000 2.328 79 D HA 0.000 4.640 4.640 -0.000 0.000 0.226 79 D C 0.380 176.741 176.300 0.102 0.000 1.066 79 D CA 0.340 54.353 54.000 0.022 0.000 0.861 79 D CB -0.279 40.532 40.800 0.018 0.000 0.912 79 D HN 0.383 nan 8.370 nan 0.000 0.521 80 H N -1.173 117.868 119.070 -0.048 0.000 2.899 80 H HA -0.192 4.363 4.556 -0.001 0.000 0.282 80 H C 1.305 176.607 175.328 -0.044 0.000 1.198 80 H CA 0.260 56.279 56.048 -0.048 0.000 1.140 80 H CB -0.628 29.112 29.762 -0.036 0.000 1.317 80 H HN 0.215 nan 8.280 nan 0.000 0.375 81 R N 0.230 120.764 120.500 0.058 0.000 2.153 81 R HA 0.267 4.606 4.340 -0.000 0.000 0.218 81 R C 0.989 177.274 176.300 -0.025 0.000 1.072 81 R CA 0.899 57.008 56.100 0.014 0.000 0.990 81 R CB 0.592 30.897 30.300 0.008 0.000 0.889 81 R HN 0.202 nan 8.270 nan 0.000 0.452 82 A N 0.252 123.039 122.820 -0.055 0.000 2.374 82 A HA 0.284 4.604 4.320 -0.000 0.000 0.317 82 A C -0.368 177.124 177.584 -0.153 0.000 1.094 82 A CA -0.810 51.167 52.037 -0.100 0.000 0.765 82 A CB 1.483 20.420 19.000 -0.105 0.000 1.268 82 A HN -0.027 nan 8.150 nan 0.000 0.438 83 D N 0.346 120.630 120.400 -0.194 0.000 2.216 83 D HA 0.144 4.783 4.640 -0.000 0.000 0.208 83 D C 0.113 176.242 176.300 -0.285 0.000 0.960 83 D CA 1.321 55.160 54.000 -0.267 0.000 0.861 83 D CB 0.245 40.840 40.800 -0.342 0.000 0.985 83 D HN 0.455 nan 8.370 nan 0.000 0.493 84 L N -0.271 120.794 121.223 -0.264 0.000 2.424 84 L HA 0.590 4.929 4.340 -0.000 0.000 0.258 84 L C -1.023 175.739 176.870 -0.181 0.000 0.995 84 L CA -1.093 53.605 54.840 -0.237 0.000 0.821 84 L CB 2.479 44.365 42.059 -0.289 0.000 1.383 84 L HN -0.267 nan 8.230 nan 0.000 0.410 85 A N 1.879 124.610 122.820 -0.149 0.000 2.285 85 A HA 0.728 5.048 4.320 -0.000 0.000 0.310 85 A C -0.840 176.697 177.584 -0.078 0.000 1.266 85 A CA -0.443 51.522 52.037 -0.121 0.000 0.832 85 A CB 1.038 19.972 19.000 -0.111 0.000 1.163 85 A HN 0.359 nan 8.150 nan 0.000 0.499 86 V N 2.309 122.159 119.914 -0.106 0.000 2.293 86 V HA 0.746 4.866 4.120 -0.000 0.000 0.275 86 V C 0.322 176.359 176.094 -0.096 0.000 1.021 86 V CA 0.487 62.733 62.300 -0.090 0.000 0.815 86 V CB 0.243 31.974 31.823 -0.153 0.000 1.025 86 V HN 1.372 nan 8.190 nan 0.000 0.448 87 A N 6.480 129.285 122.820 -0.024 0.000 2.566 87 A HA 0.840 5.159 4.320 -0.000 0.000 0.290 87 A C -3.086 174.433 177.584 -0.108 0.000 1.071 87 A CA -1.077 50.903 52.037 -0.095 0.000 0.658 87 A CB 1.681 20.590 19.000 -0.152 0.000 1.285 87 A HN 0.414 nan 8.150 nan 0.000 0.427 88 P HA 0.299 nan 4.420 nan 0.000 0.241 88 P C -0.890 175.996 177.300 -0.690 0.000 1.760 88 P CA 0.220 62.579 63.100 -1.235 0.000 1.081 88 P CB -0.280 30.270 31.700 -1.916 0.000 1.975 89 L N 2.974 124.090 121.223 -0.178 0.000 2.262 89 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 89 L C 0.057 177.067 176.870 0.235 0.000 1.035 89 L CA 0.047 54.981 54.840 0.158 0.000 0.820 89 L CB 0.901 43.112 42.059 0.253 0.000 1.204 89 L HN 0.002 nan 8.230 nan 0.000 0.424 90 T N 6.346 121.022 114.554 0.202 0.000 2.870 90 T HA 0.352 4.702 4.350 -0.000 0.000 0.300 90 T C 0.479 175.077 174.700 -0.169 0.000 0.989 90 T CA 0.067 62.218 62.100 0.085 0.000 1.139 90 T CB 0.062 68.958 68.868 0.047 0.000 0.920 90 T HN 0.389 nan 8.240 nan 0.000 0.537 91 I N 4.572 124.862 120.570 -0.467 0.000 2.363 91 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 91 I C 1.075 176.915 176.117 -0.462 0.000 1.075 91 I CA -0.158 60.542 61.300 -0.999 0.000 1.333 91 I CB 0.160 37.635 38.000 -0.875 0.000 1.415 91 I HN 0.687 nan 8.210 nan 0.000 0.502 92 T N 1.752 116.126 114.554 -0.298 0.000 2.906 92 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 92 T C 0.595 175.341 174.700 0.078 0.000 1.075 92 T CA -0.660 61.422 62.100 -0.030 0.000 1.005 92 T CB 1.413 70.327 68.868 0.077 0.000 1.136 92 T HN 0.481 nan 8.240 nan 0.000 0.498 93 Y N 2.528 122.835 120.300 0.012 0.000 2.165 93 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 93 Y C 2.347 178.303 175.900 0.094 0.000 1.155 93 Y CA 2.516 60.641 58.100 0.041 0.000 1.164 93 Y CB -0.579 37.896 38.460 0.025 0.000 0.978 93 Y HN 0.550 nan 8.280 nan 0.000 0.513 94 V N -1.132 118.904 119.914 0.203 0.000 2.427 94 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 94 V C 2.196 178.393 176.094 0.172 0.000 1.051 94 V CA 2.017 64.437 62.300 0.200 0.000 1.048 94 V CB -0.822 31.204 31.823 0.338 0.000 0.666 94 V HN 0.296 nan 8.190 nan 0.000 0.456 95 R N 0.418 121.006 120.500 0.147 0.000 2.115 95 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 95 R C 2.372 178.669 176.300 -0.005 0.000 1.100 95 R CA 1.595 57.672 56.100 -0.037 0.000 0.980 95 R CB -0.352 30.055 30.300 0.178 0.000 0.875 95 R HN 0.632 nan 8.270 nan 0.000 0.445 96 E N 0.654 120.917 120.200 0.106 0.000 2.265 96 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 96 E C 1.502 178.040 176.600 -0.102 0.000 0.996 96 E CA 0.923 57.359 56.400 0.059 0.000 0.832 96 E CB 0.117 29.836 29.700 0.033 0.000 0.756 96 E HN 0.293 nan 8.360 nan 0.000 0.491 97 K N 0.175 120.476 120.400 -0.164 0.000 2.217 97 K HA -0.085 4.234 4.320 -0.000 0.000 0.202 97 K C 2.015 178.544 176.600 -0.118 0.000 1.051 97 K CA 1.359 57.559 56.287 -0.145 0.000 0.952 97 K CB 0.315 32.748 32.500 -0.111 0.000 0.736 97 K HN 0.142 nan 8.250 nan 0.000 0.453 98 V N -1.853 117.946 119.914 -0.191 0.000 3.572 98 V HA 0.276 4.396 4.120 -0.000 0.000 0.260 98 V C 0.628 176.554 176.094 -0.280 0.000 1.324 98 V CA -0.408 61.745 62.300 -0.246 0.000 1.068 98 V CB -0.311 31.269 31.823 -0.405 0.000 0.837 98 V HN 0.170 nan 8.190 nan 0.000 0.450 99 I N -2.645 117.731 120.570 -0.322 0.000 3.145 99 I HA 0.790 4.960 4.170 -0.000 0.000 0.313 99 I C -1.452 174.466 176.117 -0.330 0.000 1.122 99 I CA -0.806 60.280 61.300 -0.356 0.000 0.987 99 I CB 2.166 39.857 38.000 -0.514 0.000 1.236 99 I HN -0.191 nan 8.210 nan 0.000 0.453 100 D N 1.384 121.585 120.400 -0.332 0.000 2.272 100 D HA 0.622 5.262 4.640 -0.000 0.000 0.247 100 D C -1.344 174.728 176.300 -0.381 0.000 0.990 100 D CA 0.164 54.033 54.000 -0.218 0.000 0.931 100 D CB 1.944 42.685 40.800 -0.099 0.000 1.195 100 D HN 0.348 nan 8.370 nan 0.000 0.477 101 F N 0.046 119.984 119.950 -0.020 0.000 2.551 101 F HA 0.265 4.792 4.527 -0.000 0.000 0.316 101 F C 0.975 176.792 175.800 0.029 0.000 1.089 101 F CA -0.949 57.055 58.000 0.007 0.000 0.915 101 F CB 1.539 40.542 39.000 0.005 0.000 1.186 101 F HN 0.149 nan 8.300 nan 0.000 0.456 102 S N 1.903 117.755 115.700 0.252 0.000 2.587 102 S HA 0.251 4.721 4.470 -0.000 0.000 0.260 102 S C 0.069 174.780 174.600 0.184 0.000 1.353 102 S CA -0.944 57.373 58.200 0.196 0.000 0.995 102 S CB 0.457 63.782 63.200 0.208 0.000 0.912 102 S HN 0.448 nan 8.310 nan 0.000 0.568 103 K N 1.638 122.119 120.400 0.134 0.000 2.397 103 K HA 0.209 4.529 4.320 -0.000 0.000 0.265 103 K C -2.318 174.345 176.600 0.105 0.000 0.982 103 K CA -1.372 54.971 56.287 0.093 0.000 0.931 103 K CB -0.456 32.090 32.500 0.077 0.000 0.943 103 K HN 0.541 nan 8.250 nan 0.000 0.501 104 P HA 0.018 nan 4.420 nan 0.000 0.271 104 P C 0.111 177.444 177.300 0.056 0.000 1.216 104 P CA 0.033 63.103 63.100 -0.050 0.000 0.776 104 P CB 0.136 31.750 31.700 -0.144 0.000 0.881 105 F N 0.273 120.297 119.950 0.123 0.000 2.731 105 F HA 0.519 5.046 4.527 -0.000 0.000 0.298 105 F C 0.587 176.477 175.800 0.149 0.000 1.106 105 F CA -0.323 57.771 58.000 0.157 0.000 1.329 105 F CB 0.219 39.354 39.000 0.225 0.000 1.100 105 F HN 0.117 nan 8.300 nan 0.000 0.592 106 M N 1.192 120.687 119.600 -0.176 0.000 2.471 106 M HA 0.385 4.865 4.480 -0.000 0.000 0.284 106 M C -1.279 174.827 176.300 -0.323 0.000 1.203 106 M CA -0.465 54.756 55.300 -0.132 0.000 0.915 106 M CB 2.181 34.782 32.600 0.001 0.000 1.734 106 M HN 0.144 nan 8.290 nan 0.000 0.485 107 T N 2.491 116.879 114.554 -0.277 0.000 2.945 107 T HA 0.895 5.245 4.350 -0.000 0.000 0.286 107 T C -0.712 173.759 174.700 -0.380 0.000 1.025 107 T CA -0.727 61.176 62.100 -0.328 0.000 1.039 107 T CB 1.593 70.337 68.868 -0.208 0.000 1.068 107 T HN 0.819 nan 8.240 nan 0.000 0.497 108 L N -1.948 119.038 121.223 -0.394 0.000 2.892 108 L HA 0.977 5.317 4.340 -0.000 0.000 0.269 108 L C -0.699 176.009 176.870 -0.269 0.000 1.058 108 L CA -0.816 53.820 54.840 -0.341 0.000 0.923 108 L CB 1.187 42.950 42.059 -0.495 0.000 1.518 108 L HN 1.168 nan 8.230 nan 0.000 0.402 109 G N 0.131 108.806 108.800 -0.209 0.000 2.692 109 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 109 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 109 G C -1.294 173.490 174.900 -0.193 0.000 1.423 109 G CA -0.824 44.149 45.100 -0.211 0.000 0.843 109 G HN 0.650 nan 8.290 nan 0.000 0.486 110 I N 1.237 121.646 120.570 -0.268 0.000 2.588 110 I HA 0.401 4.571 4.170 -0.000 0.000 0.283 110 I C 0.843 176.862 176.117 -0.163 0.000 1.119 110 I CA 0.529 61.686 61.300 -0.240 0.000 1.419 110 I CB 1.418 39.161 38.000 -0.428 0.000 1.394 110 I HN 0.463 nan 8.210 nan 0.000 0.562 111 S N 5.660 121.314 115.700 -0.076 0.000 2.973 111 S HA 0.678 5.148 4.470 -0.000 0.000 0.317 111 S C -1.020 173.576 174.600 -0.006 0.000 1.196 111 S CA -0.642 57.534 58.200 -0.039 0.000 0.894 111 S CB 1.062 64.249 63.200 -0.022 0.000 1.292 111 S HN 0.382 nan 8.310 nan 0.000 0.614 112 I N 2.126 122.698 120.570 0.002 0.000 2.433 112 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 112 I C -1.157 174.987 176.117 0.045 0.000 1.001 112 I CA -0.684 60.615 61.300 -0.001 0.000 1.119 112 I CB 1.827 39.800 38.000 -0.045 0.000 1.289 112 I HN 0.415 nan 8.210 nan 0.000 0.438 113 L N 7.941 129.205 121.223 0.068 0.000 2.282 113 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 113 L C -1.332 175.656 176.870 0.197 0.000 1.033 113 L CA 0.076 54.987 54.840 0.118 0.000 0.807 113 L CB 0.736 42.869 42.059 0.123 0.000 1.209 113 L HN 0.498 nan 8.230 nan 0.000 0.423 114 Y N 3.915 124.228 120.300 0.022 0.000 2.705 114 Y HA 0.517 5.067 4.550 -0.001 0.000 0.332 114 Y C -0.831 175.088 175.900 0.032 0.000 1.221 114 Y CA -1.398 56.716 58.100 0.023 0.000 1.059 114 Y CB 1.217 39.676 38.460 -0.001 0.000 1.298 114 Y HN 0.768 nan 8.280 nan 0.000 0.459 115 R N 2.591 122.768 120.500 -0.538 0.000 2.641 115 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 115 R C -0.886 175.254 176.300 -0.266 0.000 1.074 115 R CA -0.641 55.229 56.100 -0.383 0.000 1.133 115 R CB 0.675 30.714 30.300 -0.436 0.000 1.029 115 R HN 0.568 nan 8.270 nan 0.000 0.488 116 K N 0.324 120.646 120.400 -0.130 0.000 2.219 116 K HA 0.173 4.492 4.320 -0.000 0.000 0.258 116 K C 0.636 177.194 176.600 -0.070 0.000 1.008 116 K CA 0.739 56.987 56.287 -0.065 0.000 0.928 116 K CB 0.612 33.090 32.500 -0.036 0.000 0.983 116 K HN 0.931 nan 8.250 nan 0.000 0.484 117 G N 0.697 109.482 108.800 -0.026 0.000 2.143 117 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 117 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 117 G C 0.181 175.080 174.900 -0.000 0.000 0.981 117 G CA 0.579 45.671 45.100 -0.014 0.000 0.665 117 G HN 0.737 nan 8.290 nan 0.000 0.528 118 T N -2.451 112.115 114.554 0.020 0.000 2.936 118 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 118 T C -0.845 173.902 174.700 0.078 0.000 1.003 118 T CA -0.755 61.385 62.100 0.067 0.000 1.005 118 T CB 2.094 71.056 68.868 0.158 0.000 1.097 118 T HN -0.076 nan 8.240 nan 0.000 0.532 119 P HA 0.285 nan 4.420 nan 0.000 0.245 119 P C -0.115 177.217 177.300 0.053 0.000 1.212 119 P CA -0.084 63.048 63.100 0.054 0.000 0.774 119 P CB -0.024 31.699 31.700 0.040 0.000 0.999 120 I N 1.195 121.818 120.570 0.090 0.000 2.436 120 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 120 I C 0.844 176.986 176.117 0.042 0.000 1.083 120 I CA 0.567 61.892 61.300 0.041 0.000 1.372 120 I CB 0.512 38.515 38.000 0.005 0.000 1.408 120 I HN -0.098 nan 8.210 nan 0.000 0.516 121 D N 3.367 123.770 120.400 0.006 0.000 2.500 121 D HA 0.095 4.734 4.640 -0.000 0.000 0.217 121 D C 0.081 176.378 176.300 -0.004 0.000 1.159 121 D CA 0.247 54.254 54.000 0.011 0.000 0.828 121 D CB 0.778 41.584 40.800 0.011 0.000 1.039 121 D HN 0.607 nan 8.370 nan 0.000 0.512 122 S N -1.946 113.738 115.700 -0.028 0.000 2.611 122 S HA 0.601 5.070 4.470 -0.000 0.000 0.268 122 S C 0.960 175.525 174.600 -0.059 0.000 1.156 122 S CA -0.272 57.913 58.200 -0.025 0.000 0.817 122 S CB 0.903 64.096 63.200 -0.011 0.000 1.122 122 S HN -0.088 nan 8.310 nan 0.000 0.466 123 A N 0.989 123.797 122.820 -0.020 0.000 1.940 123 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 123 A C 1.632 179.182 177.584 -0.057 0.000 1.176 123 A CA 2.222 54.244 52.037 -0.026 0.000 0.631 123 A CB -1.290 17.812 19.000 0.171 0.000 0.814 123 A HN 0.847 nan 8.150 nan 0.000 0.446 124 D N 0.274 120.661 120.400 -0.021 0.000 2.123 124 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 124 D C 1.342 177.594 176.300 -0.079 0.000 0.992 124 D CA 1.506 55.480 54.000 -0.043 0.000 0.833 124 D CB -0.405 40.376 40.800 -0.032 0.000 0.954 124 D HN 0.407 nan 8.370 nan 0.000 0.455 125 D N -0.004 120.343 120.400 -0.087 0.000 2.144 125 D HA -0.078 4.561 4.640 -0.000 0.000 0.199 125 D C 2.336 178.541 176.300 -0.158 0.000 0.984 125 D CA 0.326 54.267 54.000 -0.098 0.000 0.834 125 D CB -0.226 40.528 40.800 -0.077 0.000 0.955 125 D HN 0.248 nan 8.370 nan 0.000 0.465 126 L N 0.474 121.545 121.223 -0.253 0.000 2.072 126 L HA -0.080 4.259 4.340 -0.000 0.000 0.205 126 L C 2.481 179.136 176.870 -0.358 0.000 1.079 126 L CA 0.994 55.590 54.840 -0.406 0.000 0.752 126 L CB -0.366 41.234 42.059 -0.765 0.000 0.906 126 L HN -0.026 nan 8.230 nan 0.000 0.436 127 A N 0.949 123.598 122.820 -0.285 0.000 1.972 127 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 127 A C 2.139 179.655 177.584 -0.113 0.000 1.169 127 A CA 1.794 53.746 52.037 -0.142 0.000 0.635 127 A CB -0.439 18.535 19.000 -0.042 0.000 0.810 127 A HN 0.536 nan 8.150 nan 0.000 0.446 128 K N -0.415 119.921 120.400 -0.108 0.000 2.458 128 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 128 K C 0.181 176.727 176.600 -0.090 0.000 1.024 128 K CA 0.380 56.619 56.287 -0.079 0.000 1.108 128 K CB -0.082 32.384 32.500 -0.057 0.000 0.846 128 K HN 0.634 nan 8.250 nan 0.000 0.518 129 Q N -0.569 119.150 119.800 -0.134 0.000 2.587 129 Q HA 0.324 4.664 4.340 -0.000 0.000 0.293 129 Q C 0.135 176.003 176.000 -0.220 0.000 1.083 129 Q CA -0.758 54.974 55.803 -0.119 0.000 0.792 129 Q CB 1.511 30.205 28.738 -0.074 0.000 1.484 129 Q HN 0.044 nan 8.270 nan 0.000 0.446 130 T N -4.309 110.180 114.554 -0.108 0.000 3.041 130 T HA 0.232 4.582 4.350 -0.000 0.000 0.276 130 T C 1.093 175.886 174.700 0.155 0.000 0.948 130 T CA 0.123 62.205 62.100 -0.030 0.000 0.885 130 T CB 0.047 68.999 68.868 0.140 0.000 1.175 130 T HN 0.586 nan 8.240 nan 0.000 0.529 131 K N 1.338 121.793 120.400 0.091 0.000 2.025 131 K HA 0.162 4.481 4.320 -0.000 0.000 0.207 131 K C 0.309 177.000 176.600 0.151 0.000 1.049 131 K CA 0.711 57.066 56.287 0.113 0.000 0.933 131 K CB -0.201 32.347 32.500 0.079 0.000 0.714 131 K HN 0.432 nan 8.250 nan 0.000 0.438 132 I N 2.786 123.440 120.570 0.140 0.000 2.337 132 I HA 0.046 4.216 4.170 -0.000 0.000 0.291 132 I C -0.029 176.242 176.117 0.257 0.000 1.046 132 I CA -0.223 61.179 61.300 0.170 0.000 1.324 132 I CB 1.213 39.257 38.000 0.072 0.000 1.409 132 I HN 0.168 nan 8.210 nan 0.000 0.494 133 E N 6.187 126.558 120.200 0.285 0.000 2.318 133 E HA 0.455 4.805 4.350 -0.000 0.000 0.265 133 E C -1.389 175.305 176.600 0.158 0.000 1.069 133 E CA -0.460 56.119 56.400 0.298 0.000 0.893 133 E CB 1.515 31.350 29.700 0.226 0.000 1.076 133 E HN 0.512 nan 8.360 nan 0.000 0.414 134 Y N -2.088 118.235 120.300 0.038 0.000 2.624 134 Y HA 0.712 5.262 4.550 -0.000 0.000 0.334 134 Y C -0.243 175.551 175.900 -0.177 0.000 1.155 134 Y CA -0.859 57.011 58.100 -0.382 0.000 1.046 134 Y CB 1.296 39.580 38.460 -0.295 0.000 1.316 134 Y HN 0.625 nan 8.280 nan 0.000 0.457 135 G N 0.104 108.843 108.800 -0.102 0.000 2.500 135 G HA2 0.814 4.774 3.960 -0.000 0.000 0.299 135 G HA3 0.814 4.774 3.960 -0.000 0.000 0.299 135 G C -1.898 173.055 174.900 0.089 0.000 1.242 135 G CA -0.344 44.794 45.100 0.064 0.000 0.859 135 G HN 1.528 nan 8.290 nan 0.000 0.481 136 A N -1.596 121.321 122.820 0.161 0.000 2.588 136 A HA 0.769 5.088 4.320 -0.000 0.000 0.290 136 A C -1.039 176.650 177.584 0.175 0.000 1.136 136 A CA -0.390 51.742 52.037 0.159 0.000 0.681 136 A CB 1.081 20.181 19.000 0.167 0.000 1.282 136 A HN 1.525 nan 8.150 nan 0.000 0.421 137 V N 1.842 121.846 119.914 0.150 0.000 2.555 137 V HA 0.191 4.311 4.120 -0.000 0.000 0.286 137 V C 0.847 177.029 176.094 0.147 0.000 1.044 137 V CA -0.075 62.308 62.300 0.139 0.000 1.026 137 V CB 0.643 32.538 31.823 0.119 0.000 0.981 137 V HN 0.815 nan 8.190 nan 0.000 0.480 138 R N 3.606 124.191 120.500 0.142 0.000 2.623 138 R HA 0.088 4.427 4.340 -0.000 0.000 0.271 138 R C 0.345 176.735 176.300 0.150 0.000 1.043 138 R CA 0.132 56.319 56.100 0.146 0.000 1.083 138 R CB 0.006 30.377 30.300 0.118 0.000 0.974 138 R HN 0.824 nan 8.270 nan 0.000 0.436 139 D N -0.193 120.295 120.400 0.146 0.000 2.907 139 D HA -0.131 4.509 4.640 -0.000 0.000 0.226 139 D C 0.101 176.509 176.300 0.180 0.000 1.141 139 D CA 1.561 55.647 54.000 0.143 0.000 0.779 139 D CB -0.919 39.962 40.800 0.136 0.000 1.095 139 D HN 0.815 nan 8.370 nan 0.000 0.430 140 G N -0.726 108.161 108.800 0.146 0.000 3.013 140 G HA2 0.490 4.450 3.960 -0.000 0.000 0.278 140 G HA3 0.490 4.450 3.960 -0.000 0.000 0.278 140 G C 0.969 175.922 174.900 0.090 0.000 1.353 140 G CA 0.240 45.402 45.100 0.102 0.000 1.043 140 G HN 0.087 nan 8.290 nan 0.000 0.523 141 S N -1.350 114.379 115.700 0.049 0.000 2.428 141 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 141 S C 2.006 176.656 174.600 0.083 0.000 1.014 141 S CA 2.003 60.247 58.200 0.073 0.000 0.957 141 S CB -0.432 62.795 63.200 0.046 0.000 0.784 141 S HN 0.435 nan 8.310 nan 0.000 0.499 142 T N 2.523 117.118 114.554 0.068 0.000 2.737 142 T HA 0.045 4.394 4.350 -0.000 0.000 0.265 142 T C 1.734 176.616 174.700 0.304 0.000 1.038 142 T CA 1.425 63.612 62.100 0.147 0.000 1.144 142 T CB -0.408 68.529 68.868 0.116 0.000 0.866 142 T HN 0.396 nan 8.240 nan 0.000 0.434 143 M N 1.015 120.751 119.600 0.227 0.000 2.080 143 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 143 M C 2.179 178.507 176.300 0.046 0.000 1.068 143 M CA 1.714 57.153 55.300 0.232 0.000 1.109 143 M CB -0.591 32.135 32.600 0.209 0.000 1.342 143 M HN 0.200 nan 8.290 nan 0.000 0.405 144 T N 0.513 115.082 114.554 0.025 0.000 2.788 144 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 144 T C 1.319 175.960 174.700 -0.100 0.000 1.044 144 T CA 1.632 63.686 62.100 -0.077 0.000 1.139 144 T CB -0.590 68.281 68.868 0.005 0.000 0.867 144 T HN 0.504 nan 8.240 nan 0.000 0.454 145 F N 1.173 121.035 119.950 -0.146 0.000 2.065 145 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 145 F C 1.720 177.307 175.800 -0.356 0.000 1.112 145 F CA 1.410 59.258 58.000 -0.253 0.000 1.212 145 F CB -0.476 38.331 39.000 -0.322 0.000 0.975 145 F HN 0.106 nan 8.300 nan 0.000 0.476 146 F N 0.707 120.633 119.950 -0.039 0.000 2.146 146 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 146 F C 2.528 178.002 175.800 -0.543 0.000 1.096 146 F CA 1.811 59.745 58.000 -0.111 0.000 1.275 146 F CB -0.834 38.307 39.000 0.236 0.000 1.008 146 F HN -0.113 nan 8.300 nan 0.000 0.480 147 K N 0.697 120.523 120.400 -0.957 0.000 2.152 147 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 147 K C 1.463 177.647 176.600 -0.692 0.000 1.048 147 K CA 1.500 56.840 56.287 -1.578 0.000 0.933 147 K CB -0.034 31.676 32.500 -1.317 0.000 0.721 147 K HN 0.200 nan 8.250 nan 0.000 0.447 148 K N 0.117 120.238 120.400 -0.465 0.000 2.353 148 K HA 0.081 4.401 4.320 -0.000 0.000 0.195 148 K C 0.400 176.821 176.600 -0.298 0.000 1.031 148 K CA -0.221 55.883 56.287 -0.305 0.000 1.079 148 K CB 0.841 33.199 32.500 -0.237 0.000 0.857 148 K HN -0.037 nan 8.250 nan 0.000 0.535 149 S N 1.234 116.705 115.700 -0.382 0.000 2.572 149 S HA 0.049 4.519 4.470 -0.000 0.000 0.279 149 S C 0.771 175.274 174.600 -0.161 0.000 1.341 149 S CA -0.066 57.916 58.200 -0.363 0.000 1.043 149 S CB 0.496 63.450 63.200 -0.410 0.000 0.887 149 S HN 0.062 nan 8.310 nan 0.000 0.516 150 K N 2.989 123.308 120.400 -0.136 0.000 2.387 150 K HA 0.263 4.583 4.320 -0.000 0.000 0.203 150 K C -0.285 176.272 176.600 -0.071 0.000 1.030 150 K CA -0.151 56.089 56.287 -0.078 0.000 1.099 150 K CB 0.195 32.650 32.500 -0.075 0.000 0.863 150 K HN 0.517 nan 8.250 nan 0.000 0.529 151 I N 1.628 122.146 120.570 -0.088 0.000 2.416 151 I HA -0.008 4.161 4.170 -0.000 0.000 0.288 151 I C 2.042 178.078 176.117 -0.135 0.000 1.051 151 I CA 0.243 61.452 61.300 -0.151 0.000 1.375 151 I CB 1.273 39.096 38.000 -0.295 0.000 1.407 151 I HN 0.062 nan 8.210 nan 0.000 0.516 152 S N 4.804 120.432 115.700 -0.120 0.000 2.368 152 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 152 S C 1.812 176.387 174.600 -0.043 0.000 1.044 152 S CA 2.675 60.838 58.200 -0.062 0.000 1.062 152 S CB 0.001 63.164 63.200 -0.062 0.000 0.931 152 S HN 0.797 nan 8.310 nan 0.000 0.440 153 T N 0.652 115.120 114.554 -0.144 0.000 2.720 153 T HA -0.076 4.273 4.350 -0.000 0.000 0.268 153 T C 1.499 176.296 174.700 0.161 0.000 1.037 153 T CA 1.729 63.788 62.100 -0.067 0.000 1.144 153 T CB -0.496 68.263 68.868 -0.183 0.000 0.864 153 T HN 0.558 nan 8.240 nan 0.000 0.444 154 Y N 1.541 121.944 120.300 0.172 0.000 2.395 154 Y HA 0.114 4.664 4.550 -0.001 0.000 0.293 154 Y C 2.342 178.453 175.900 0.353 0.000 1.123 154 Y CA -0.349 57.942 58.100 0.319 0.000 1.227 154 Y CB -0.822 37.695 38.460 0.095 0.000 1.012 154 Y HN 0.373 nan 8.280 nan 0.000 0.552 155 E N 0.503 120.897 120.200 0.323 0.000 2.077 155 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 155 E C 2.124 178.915 176.600 0.320 0.000 0.989 155 E CA 1.399 57.975 56.400 0.294 0.000 0.800 155 E CB -0.110 29.685 29.700 0.159 0.000 0.746 155 E HN 0.355 nan 8.360 nan 0.000 0.452 156 K N 0.616 121.164 120.400 0.247 0.000 2.057 156 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 156 K C 2.132 178.910 176.600 0.298 0.000 1.049 156 K CA 1.277 57.693 56.287 0.214 0.000 0.931 156 K CB 0.014 32.596 32.500 0.137 0.000 0.714 156 K HN 0.059 nan 8.250 nan 0.000 0.440 157 M N -0.370 119.467 119.600 0.395 0.000 2.117 157 M HA -0.203 4.276 4.480 -0.000 0.000 0.262 157 M C 2.084 178.661 176.300 0.462 0.000 1.065 157 M CA 1.614 57.212 55.300 0.497 0.000 1.114 157 M CB -0.483 32.398 32.600 0.467 0.000 1.361 157 M HN 0.428 nan 8.290 nan 0.000 0.408 158 W N 1.274 122.761 121.300 0.312 0.000 2.355 158 W HA -0.233 4.426 4.660 -0.001 0.000 0.309 158 W C 2.237 178.846 176.519 0.149 0.000 1.206 158 W CA 1.604 59.086 57.345 0.227 0.000 1.284 158 W CB -0.170 29.443 29.460 0.255 0.000 1.145 158 W HN 0.240 nan 8.180 nan 0.000 0.502 159 A N 0.337 123.185 122.820 0.047 0.000 1.908 159 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 159 A C 1.853 179.354 177.584 -0.138 0.000 1.181 159 A CA 1.799 53.770 52.037 -0.111 0.000 0.627 159 A CB -1.543 17.492 19.000 0.059 0.000 0.818 159 A HN 0.459 nan 8.150 nan 0.000 0.445 160 F N 0.971 120.821 119.950 -0.168 0.000 2.084 160 F HA -0.137 4.390 4.527 -0.000 0.000 0.296 160 F C 2.459 178.036 175.800 -0.373 0.000 1.111 160 F CA 2.040 59.896 58.000 -0.240 0.000 1.224 160 F CB -0.307 38.569 39.000 -0.206 0.000 0.991 160 F HN 0.343 nan 8.300 nan 0.000 0.471 161 M N -0.383 119.049 119.600 -0.280 0.000 2.374 161 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 161 M C 1.407 177.434 176.300 -0.456 0.000 1.067 161 M CA 1.909 56.978 55.300 -0.384 0.000 1.103 161 M CB -0.750 31.754 32.600 -0.160 0.000 1.402 161 M HN 0.197 nan 8.290 nan 0.000 0.444 162 S N -0.323 114.978 115.700 -0.665 0.000 2.597 162 S HA 0.186 4.656 4.470 -0.000 0.000 0.224 162 S C 0.947 175.267 174.600 -0.465 0.000 0.955 162 S CA -0.036 57.738 58.200 -0.709 0.000 0.933 162 S CB -0.331 62.076 63.200 -1.323 0.000 0.788 162 S HN 0.636 nan 8.310 nan 0.000 0.488 163 S N -0.100 115.343 115.700 -0.430 0.000 3.082 163 S HA 0.420 4.890 4.470 -0.000 0.000 0.253 163 S C 0.002 174.397 174.600 -0.343 0.000 0.961 163 S CA -0.812 57.190 58.200 -0.329 0.000 1.129 163 S CB 0.334 63.367 63.200 -0.277 0.000 1.083 163 S HN 0.162 nan 8.310 nan 0.000 0.605 164 R N 1.623 121.890 120.500 -0.389 0.000 2.560 164 R HA 0.343 4.682 4.340 -0.000 0.000 0.270 164 R C 1.378 177.547 176.300 -0.219 0.000 1.074 164 R CA -0.424 55.458 56.100 -0.363 0.000 1.140 164 R CB 0.365 30.424 30.300 -0.403 0.000 1.073 164 R HN 0.531 nan 8.270 nan 0.000 0.527 165 Q N 1.110 120.807 119.800 -0.172 0.000 2.020 165 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 165 Q C 0.094 176.034 176.000 -0.100 0.000 0.982 165 Q CA 1.525 57.260 55.803 -0.115 0.000 0.838 165 Q CB 0.221 28.907 28.738 -0.086 0.000 0.899 165 Q HN 0.480 nan 8.270 nan 0.000 0.423 166 Q N 1.136 120.876 119.800 -0.100 0.000 2.296 166 Q HA 0.152 4.492 4.340 -0.000 0.000 0.257 166 Q C -1.092 174.843 176.000 -0.110 0.000 0.942 166 Q CA -0.277 55.472 55.803 -0.091 0.000 0.939 166 Q CB 1.264 29.953 28.738 -0.081 0.000 1.198 166 Q HN 0.173 nan 8.270 nan 0.000 0.429 167 S N 2.932 118.573 115.700 -0.098 0.000 2.563 167 S HA 0.063 4.533 4.470 -0.000 0.000 0.294 167 S C 0.820 175.367 174.600 -0.088 0.000 1.279 167 S CA 0.483 58.622 58.200 -0.102 0.000 1.069 167 S CB 0.571 63.729 63.200 -0.070 0.000 0.828 167 S HN 0.743 nan 8.310 nan 0.000 0.497 168 A N 5.556 128.322 122.820 -0.090 0.000 2.208 168 A HA 0.311 4.630 4.320 -0.000 0.000 0.209 168 A C 0.651 178.290 177.584 0.092 0.000 1.161 168 A CA 0.113 52.168 52.037 0.029 0.000 0.782 168 A CB -0.200 18.793 19.000 -0.013 0.000 0.816 168 A HN 0.787 nan 8.150 nan 0.000 0.477 169 L N 1.989 123.228 121.223 0.027 0.000 2.268 169 L HA 0.329 4.669 4.340 -0.000 0.000 0.289 169 L C 0.098 177.007 176.870 0.064 0.000 1.064 169 L CA -0.743 54.144 54.840 0.078 0.000 0.824 169 L CB 0.927 43.033 42.059 0.078 0.000 1.202 169 L HN 0.221 nan 8.230 nan 0.000 0.433 170 V N 0.728 120.695 119.914 0.089 0.000 2.997 170 V HA 0.303 4.423 4.120 -0.000 0.000 0.311 170 V C 1.131 177.268 176.094 0.072 0.000 1.066 170 V CA -0.662 61.671 62.300 0.055 0.000 1.039 170 V CB 1.760 33.612 31.823 0.049 0.000 1.081 170 V HN 0.775 nan 8.190 nan 0.000 0.467 171 K N 1.804 122.237 120.400 0.055 0.000 2.097 171 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 171 K C 0.448 177.102 176.600 0.089 0.000 1.050 171 K CA 1.756 58.082 56.287 0.065 0.000 0.938 171 K CB 0.020 32.548 32.500 0.046 0.000 0.718 171 K HN 1.082 nan 8.250 nan 0.000 0.442 172 N N -3.309 115.446 118.700 0.091 0.000 3.020 172 N HA 0.098 4.837 4.740 -0.000 0.000 0.248 172 N C -0.092 175.486 175.510 0.114 0.000 1.480 172 N CA -0.519 52.599 53.050 0.114 0.000 0.874 172 N CB 1.003 39.547 38.487 0.095 0.000 1.433 172 N HN -0.269 nan 8.380 nan 0.000 0.530 173 S N -0.504 115.274 115.700 0.130 0.000 2.370 173 S HA -0.152 4.317 4.470 -0.000 0.000 0.226 173 S C 0.673 175.342 174.600 0.115 0.000 1.033 173 S CA 1.545 59.822 58.200 0.128 0.000 1.011 173 S CB -0.535 62.746 63.200 0.136 0.000 0.852 173 S HN 0.635 nan 8.310 nan 0.000 0.457 174 D N 0.965 121.424 120.400 0.098 0.000 2.117 174 D HA -0.117 4.522 4.640 -0.000 0.000 0.197 174 D C 1.961 178.304 176.300 0.072 0.000 0.987 174 D CA 0.990 55.041 54.000 0.087 0.000 0.829 174 D CB -0.372 40.473 40.800 0.075 0.000 0.961 174 D HN 0.555 nan 8.370 nan 0.000 0.460 175 E N 0.218 120.454 120.200 0.060 0.000 2.077 175 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 175 E C 2.151 178.766 176.600 0.025 0.000 0.989 175 E CA 1.288 57.707 56.400 0.031 0.000 0.800 175 E CB -0.242 29.471 29.700 0.022 0.000 0.746 175 E HN 0.254 nan 8.360 nan 0.000 0.452 176 G N 1.051 109.896 108.800 0.074 0.000 2.418 176 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 176 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 176 G C 1.577 176.581 174.900 0.174 0.000 1.158 176 G CA 0.936 46.120 45.100 0.141 0.000 0.771 176 G HN 0.251 nan 8.290 nan 0.000 0.545 177 I N 0.227 120.883 120.570 0.143 0.000 2.226 177 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 177 I C 2.955 179.136 176.117 0.107 0.000 1.100 177 I CA 0.887 62.270 61.300 0.138 0.000 1.374 177 I CB -0.138 37.936 38.000 0.124 0.000 1.057 177 I HN 0.092 nan 8.210 nan 0.000 0.413 178 Q N 0.357 120.199 119.800 0.071 0.000 2.124 178 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 178 Q C 2.249 178.267 176.000 0.031 0.000 0.977 178 Q CA 1.406 57.236 55.803 0.044 0.000 0.850 178 Q CB -0.463 28.290 28.738 0.025 0.000 0.901 178 Q HN 0.463 nan 8.270 nan 0.000 0.429 179 R N -0.020 120.481 120.500 0.001 0.000 2.075 179 R HA -0.079 4.260 4.340 -0.000 0.000 0.232 179 R C 2.206 178.579 176.300 0.121 0.000 1.126 179 R CA 0.956 57.016 56.100 -0.067 0.000 0.963 179 R CB 0.026 30.079 30.300 -0.413 0.000 0.858 179 R HN 0.058 nan 8.270 nan 0.000 0.435 180 V N 1.005 121.078 119.914 0.264 0.000 2.407 180 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 180 V C 2.167 178.352 176.094 0.152 0.000 1.055 180 V CA 1.563 64.043 62.300 0.300 0.000 1.049 180 V CB -0.326 31.663 31.823 0.277 0.000 0.662 180 V HN 0.345 nan 8.190 nan 0.000 0.455 181 L N 0.348 121.631 121.223 0.100 0.000 2.240 181 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 181 L C 2.339 179.233 176.870 0.041 0.000 1.106 181 L CA 1.809 56.681 54.840 0.054 0.000 0.793 181 L CB -0.476 41.609 42.059 0.043 0.000 0.927 181 L HN 0.596 nan 8.230 nan 0.000 0.446 182 T N -5.855 108.728 114.554 0.047 0.000 2.975 182 T HA 0.140 4.490 4.350 -0.000 0.000 0.257 182 T C 0.644 175.368 174.700 0.039 0.000 1.003 182 T CA 0.333 62.452 62.100 0.031 0.000 0.932 182 T CB 0.155 69.033 68.868 0.016 0.000 1.087 182 T HN 0.270 nan 8.240 nan 0.000 0.512 183 T N -1.309 113.287 114.554 0.070 0.000 2.778 183 T HA 0.508 4.857 4.350 -0.000 0.000 0.293 183 T C -1.703 173.098 174.700 0.168 0.000 1.144 183 T CA -0.665 61.490 62.100 0.093 0.000 1.010 183 T CB 1.652 70.559 68.868 0.066 0.000 1.325 183 T HN -0.147 nan 8.240 nan 0.000 0.515 184 D N 0.859 121.374 120.400 0.192 0.000 2.517 184 D HA 0.341 4.981 4.640 -0.000 0.000 0.220 184 D C -1.444 175.087 176.300 0.386 0.000 1.158 184 D CA 0.078 54.239 54.000 0.269 0.000 0.992 184 D CB -0.823 40.103 40.800 0.209 0.000 1.058 184 D HN 0.523 nan 8.370 nan 0.000 0.516 185 Y N 1.263 121.738 120.300 0.292 0.000 2.479 185 Y HA 0.562 5.111 4.550 -0.000 0.000 0.338 185 Y C -1.618 174.477 175.900 0.325 0.000 1.055 185 Y CA -1.024 57.222 58.100 0.243 0.000 1.023 185 Y CB 1.488 40.038 38.460 0.151 0.000 1.287 185 Y HN 0.228 nan 8.280 nan 0.000 0.447 186 A N 5.250 127.864 122.820 -0.343 0.000 2.350 186 A HA 0.734 5.053 4.320 -0.000 0.000 0.324 186 A C -2.286 174.988 177.584 -0.516 0.000 1.118 186 A CA -0.688 51.204 52.037 -0.241 0.000 0.783 186 A CB 1.384 20.157 19.000 -0.380 0.000 1.236 186 A HN 0.731 nan 8.150 nan 0.000 0.457 187 L N 2.935 124.064 121.223 -0.157 0.000 2.313 187 L HA 0.489 4.829 4.340 -0.000 0.000 0.283 187 L C -0.972 175.894 176.870 -0.007 0.000 1.013 187 L CA -0.517 54.295 54.840 -0.047 0.000 0.816 187 L CB 1.270 43.433 42.059 0.174 0.000 1.236 187 L HN 0.573 nan 8.230 nan 0.000 0.419 188 L N 6.417 127.633 121.223 -0.012 0.000 2.313 188 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 188 L C -0.127 176.782 176.870 0.065 0.000 1.092 188 L CA 0.410 55.261 54.840 0.019 0.000 0.831 188 L CB 0.732 42.791 42.059 -0.001 0.000 1.159 188 L HN 0.841 nan 8.230 nan 0.000 0.442 189 M N 2.777 122.410 119.600 0.055 0.000 2.465 189 M HA 0.334 4.814 4.480 -0.000 0.000 0.284 189 M C -0.987 175.337 176.300 0.040 0.000 1.212 189 M CA -0.614 54.724 55.300 0.063 0.000 0.910 189 M CB 2.699 35.355 32.600 0.094 0.000 1.725 189 M HN 0.519 nan 8.290 nan 0.000 0.477 190 E N 1.144 121.372 120.200 0.046 0.000 2.398 190 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 190 E C 0.828 177.473 176.600 0.076 0.000 1.046 190 E CA 0.314 56.732 56.400 0.030 0.000 0.908 190 E CB 0.952 30.689 29.700 0.062 0.000 0.963 190 E HN 0.761 nan 8.360 nan 0.000 0.431 191 S N 1.448 117.162 115.700 0.024 0.000 2.382 191 S HA -0.236 4.233 4.470 -0.000 0.000 0.228 191 S C 1.963 176.639 174.600 0.127 0.000 1.027 191 S CA 1.655 59.883 58.200 0.047 0.000 0.991 191 S CB -0.804 62.385 63.200 -0.018 0.000 0.823 191 S HN 0.723 nan 8.310 nan 0.000 0.469 192 T N 0.925 115.570 114.554 0.151 0.000 2.635 192 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 192 T C 2.018 177.051 174.700 0.554 0.000 1.040 192 T CA 1.885 64.172 62.100 0.312 0.000 1.156 192 T CB -1.187 67.925 68.868 0.407 0.000 0.863 192 T HN 0.434 nan 8.240 nan 0.000 0.430 193 S N 1.386 117.351 115.700 0.443 0.000 2.383 193 S HA 0.146 4.615 4.470 -0.000 0.000 0.227 193 S C 2.061 176.862 174.600 0.335 0.000 1.026 193 S CA 0.933 59.371 58.200 0.397 0.000 0.981 193 S CB -0.498 62.879 63.200 0.295 0.000 0.818 193 S HN 0.480 nan 8.310 nan 0.000 0.472 194 I N 1.578 122.298 120.570 0.251 0.000 2.226 194 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 194 I C 2.712 178.957 176.117 0.213 0.000 1.100 194 I CA 1.302 62.718 61.300 0.193 0.000 1.374 194 I CB -0.367 37.712 38.000 0.132 0.000 1.057 194 I HN 0.381 nan 8.210 nan 0.000 0.413 195 E N 0.687 121.051 120.200 0.273 0.000 2.058 195 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 195 E C 2.292 179.101 176.600 0.348 0.000 0.997 195 E CA 1.651 58.230 56.400 0.298 0.000 0.801 195 E CB -0.229 29.673 29.700 0.336 0.000 0.746 195 E HN 0.501 nan 8.360 nan 0.000 0.450 196 Y N 0.706 121.183 120.300 0.294 0.000 2.145 196 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 196 Y C 2.089 178.000 175.900 0.019 0.000 1.145 196 Y CA 1.705 59.814 58.100 0.015 0.000 1.148 196 Y CB -0.343 37.953 38.460 -0.273 0.000 0.981 196 Y HN -0.092 nan 8.280 nan 0.000 0.507 197 V N 0.059 120.025 119.914 0.087 0.000 2.358 197 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 197 V C 2.530 178.601 176.094 -0.037 0.000 1.047 197 V CA 2.400 64.699 62.300 -0.002 0.000 1.035 197 V CB -1.309 30.591 31.823 0.128 0.000 0.658 197 V HN 0.698 nan 8.190 nan 0.000 0.452 198 T N -1.749 112.819 114.554 0.024 0.000 2.867 198 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 198 T C 1.817 176.508 174.700 -0.016 0.000 1.057 198 T CA 1.700 63.810 62.100 0.018 0.000 1.136 198 T CB -0.353 68.544 68.868 0.048 0.000 0.874 198 T HN 0.505 nan 8.240 nan 0.000 0.466 199 Q N 0.849 120.630 119.800 -0.032 0.000 2.167 199 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 199 Q C 2.303 178.241 176.000 -0.103 0.000 0.970 199 Q CA 0.965 56.738 55.803 -0.049 0.000 0.855 199 Q CB -0.019 28.702 28.738 -0.028 0.000 0.911 199 Q HN 0.523 nan 8.270 nan 0.000 0.438 200 R N -0.139 120.252 120.500 -0.182 0.000 2.310 200 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 200 R C -0.217 176.025 176.300 -0.097 0.000 0.933 200 R CA 0.166 56.159 56.100 -0.180 0.000 1.054 200 R CB 0.458 30.567 30.300 -0.318 0.000 0.985 200 R HN 0.151 nan 8.270 nan 0.000 0.489 201 N N -0.088 118.572 118.700 -0.066 0.000 2.685 201 N HA 0.077 4.817 4.740 -0.000 0.000 0.252 201 N C -0.441 175.057 175.510 -0.021 0.000 1.261 201 N CA -0.229 52.801 53.050 -0.033 0.000 0.768 201 N CB 1.495 39.972 38.487 -0.017 0.000 1.304 201 N HN 0.009 nan 8.380 nan 0.000 0.536 202 c N 0.414 119.002 118.600 -0.020 0.000 2.491 202 c HA -0.034 4.535 4.570 -0.000 0.000 0.277 202 c C 2.105 176.187 174.090 -0.013 0.000 1.455 202 c CA 0.074 56.395 56.329 -0.014 0.000 1.758 202 c CB -1.162 41.340 42.510 -0.013 0.000 1.745 202 c HN 0.666 nan 8.230 nan 0.000 0.558 203 N N 0.818 119.508 118.700 -0.017 0.000 2.461 203 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 203 N C 0.248 175.738 175.510 -0.033 0.000 1.134 203 N CA 0.519 53.553 53.050 -0.026 0.000 0.878 203 N CB -0.039 38.430 38.487 -0.029 0.000 0.972 203 N HN 0.439 nan 8.380 nan 0.000 0.456 204 L N -0.644 120.570 121.223 -0.015 0.000 2.334 204 L HA 0.559 4.899 4.340 -0.000 0.000 0.270 204 L C 0.113 176.992 176.870 0.016 0.000 1.018 204 L CA -0.637 54.201 54.840 -0.002 0.000 0.811 204 L CB 1.961 44.033 42.059 0.022 0.000 1.271 204 L HN -0.068 nan 8.230 nan 0.000 0.443 205 T N -0.228 114.348 114.554 0.036 0.000 2.821 205 T HA 0.178 4.528 4.350 -0.000 0.000 0.306 205 T C -1.349 173.394 174.700 0.072 0.000 1.313 205 T CA -0.511 61.618 62.100 0.048 0.000 1.012 205 T CB 1.979 70.870 68.868 0.037 0.000 1.298 205 T HN 0.627 nan 8.240 nan 0.000 0.502 206 Q N 2.350 122.188 119.800 0.064 0.000 2.314 206 Q HA 0.428 4.768 4.340 -0.000 0.000 0.258 206 Q C -0.710 175.325 176.000 0.058 0.000 0.954 206 Q CA -0.480 55.360 55.803 0.062 0.000 0.890 206 Q CB 0.446 29.213 28.738 0.049 0.000 1.210 206 Q HN 0.484 nan 8.270 nan 0.000 0.410 207 I N 4.226 124.830 120.570 0.056 0.000 2.339 207 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 207 I C 0.875 177.003 176.117 0.018 0.000 0.994 207 I CA 0.564 61.890 61.300 0.044 0.000 1.191 207 I CB 0.037 38.062 38.000 0.041 0.000 1.343 207 I HN 0.960 nan 8.210 nan 0.000 0.458 208 G N 5.063 113.873 108.800 0.017 0.000 2.698 208 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.233 208 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.233 208 G C 0.054 174.959 174.900 0.008 0.000 1.352 208 G CA -0.320 44.787 45.100 0.012 0.000 0.879 208 G HN 0.972 nan 8.290 nan 0.000 0.567 209 G N -1.709 107.093 108.800 0.005 0.000 2.583 209 G HA2 0.694 4.654 3.960 -0.000 0.000 0.280 209 G HA3 0.694 4.654 3.960 -0.000 0.000 0.280 209 G C -0.449 174.439 174.900 -0.020 0.000 1.376 209 G CA -0.663 44.434 45.100 -0.005 0.000 1.043 209 G HN 0.905 nan 8.290 nan 0.000 0.538 210 L N 0.263 121.463 121.223 -0.038 0.000 2.380 210 L HA 0.293 4.633 4.340 -0.000 0.000 0.273 210 L C 1.541 178.364 176.870 -0.077 0.000 1.138 210 L CA 0.008 54.804 54.840 -0.073 0.000 0.832 210 L CB 1.450 43.457 42.059 -0.087 0.000 1.124 210 L HN 0.581 nan 8.230 nan 0.000 0.454 211 I N -1.354 119.133 120.570 -0.138 0.000 3.860 211 I HA 0.307 4.476 4.170 -0.000 0.000 0.319 211 I C -0.228 175.771 176.117 -0.196 0.000 1.279 211 I CA 0.021 61.243 61.300 -0.130 0.000 1.220 211 I CB 0.132 38.020 38.000 -0.187 0.000 1.027 211 I HN 0.602 nan 8.210 nan 0.000 0.428 212 D N 1.009 121.250 120.400 -0.264 0.000 2.759 212 D HA 0.429 5.069 4.640 -0.000 0.000 0.321 212 D C -1.002 175.189 176.300 -0.181 0.000 1.267 212 D CA -0.325 53.547 54.000 -0.214 0.000 0.933 212 D CB 1.395 42.003 40.800 -0.320 0.000 1.431 212 D HN 0.104 nan 8.370 nan 0.000 0.504 213 S N -1.226 114.383 115.700 -0.151 0.000 2.720 213 S HA 0.741 5.211 4.470 -0.000 0.000 0.278 213 S C -0.779 173.725 174.600 -0.159 0.000 1.172 213 S CA -0.917 57.194 58.200 -0.150 0.000 1.019 213 S CB 1.540 64.674 63.200 -0.110 0.000 1.049 213 S HN 0.623 nan 8.310 nan 0.000 0.483 214 K N 1.158 121.432 120.400 -0.210 0.000 2.367 214 K HA 0.864 5.184 4.320 -0.000 0.000 0.272 214 K C -0.381 176.034 176.600 -0.309 0.000 1.046 214 K CA -1.248 54.899 56.287 -0.233 0.000 0.895 214 K CB 1.713 34.071 32.500 -0.236 0.000 1.512 214 K HN 0.726 nan 8.250 nan 0.000 0.433 215 G N 0.035 108.636 108.800 -0.333 0.000 2.574 215 G HA2 0.575 4.534 3.960 -0.000 0.000 0.299 215 G HA3 0.575 4.534 3.960 -0.000 0.000 0.299 215 G C -1.773 172.873 174.900 -0.424 0.000 1.298 215 G CA -0.392 44.465 45.100 -0.404 0.000 0.952 215 G HN 0.251 nan 8.290 nan 0.000 0.477 216 Y N -0.262 119.758 120.300 -0.467 0.000 2.323 216 Y HA 0.673 5.223 4.550 -0.000 0.000 0.331 216 Y C 0.891 176.402 175.900 -0.649 0.000 1.092 216 Y CA -0.856 56.898 58.100 -0.576 0.000 1.150 216 Y CB 2.031 39.995 38.460 -0.826 0.000 1.200 216 Y HN 0.708 nan 8.280 nan 0.000 0.472 217 G N 0.814 109.603 108.800 -0.018 0.000 2.605 217 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 217 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 217 G C -1.663 173.556 174.900 0.531 0.000 1.304 217 G CA -0.902 44.358 45.100 0.266 0.000 0.941 217 G HN 0.415 nan 8.290 nan 0.000 0.475 218 V N 0.632 120.842 119.914 0.494 0.000 2.508 218 V HA 0.488 4.608 4.120 -0.000 0.000 0.281 218 V C 1.239 177.425 176.094 0.153 0.000 1.041 218 V CA 0.266 62.736 62.300 0.283 0.000 1.016 218 V CB 0.929 32.851 31.823 0.165 0.000 0.984 218 V HN 0.900 nan 8.190 nan 0.000 0.478 219 G N 3.468 112.270 108.800 0.004 0.000 2.377 219 G HA2 0.627 4.587 3.960 -0.000 0.000 0.299 219 G HA3 0.627 4.587 3.960 -0.000 0.000 0.299 219 G C -0.082 174.687 174.900 -0.218 0.000 1.150 219 G CA 0.089 45.034 45.100 -0.259 0.000 0.847 219 G HN 0.879 nan 8.290 nan 0.000 0.501 220 T N -0.339 114.057 114.554 -0.263 0.000 2.883 220 T HA 0.725 5.075 4.350 -0.000 0.000 0.296 220 T C -3.126 171.443 174.700 -0.218 0.000 1.117 220 T CA -1.899 60.081 62.100 -0.199 0.000 1.006 220 T CB 2.394 71.193 68.868 -0.115 0.000 1.191 220 T HN 0.251 nan 8.240 nan 0.000 0.508 221 P HA 0.272 nan 4.420 nan 0.000 0.269 221 P C -0.007 177.231 177.300 -0.104 0.000 1.215 221 P CA -0.475 62.540 63.100 -0.142 0.000 0.780 221 P CB 0.171 31.746 31.700 -0.208 0.000 0.898 222 I N 1.501 122.028 120.570 -0.070 0.000 2.826 222 I HA -0.016 4.154 4.170 -0.000 0.000 0.295 222 I C 1.673 177.779 176.117 -0.019 0.000 1.213 222 I CA 1.468 62.736 61.300 -0.053 0.000 1.436 222 I CB -0.702 37.271 38.000 -0.045 0.000 1.348 222 I HN 0.756 nan 8.210 nan 0.000 0.570 223 G N 3.893 112.678 108.800 -0.026 0.000 2.176 223 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 223 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 223 G C 0.472 175.356 174.900 -0.026 0.000 0.979 223 G CA 0.269 45.359 45.100 -0.017 0.000 0.641 223 G HN 0.716 nan 8.290 nan 0.000 0.530 224 S N 1.503 117.181 115.700 -0.036 0.000 2.537 224 S HA 0.440 4.910 4.470 -0.000 0.000 0.286 224 S C 0.128 174.707 174.600 -0.035 0.000 1.299 224 S CA -0.145 58.038 58.200 -0.028 0.000 1.067 224 S CB 1.156 64.350 63.200 -0.011 0.000 0.864 224 S HN 0.208 nan 8.310 nan 0.000 0.494 225 P HA -0.029 nan 4.420 nan 0.000 0.226 225 P C 0.492 177.665 177.300 -0.211 0.000 1.153 225 P CA 0.913 63.910 63.100 -0.171 0.000 0.777 225 P CB -0.095 31.450 31.700 -0.259 0.000 0.794 226 Y N 0.111 120.372 120.300 -0.065 0.000 2.373 226 Y HA -0.050 4.500 4.550 -0.001 0.000 0.293 226 Y C 2.863 178.741 175.900 -0.035 0.000 1.129 226 Y CA 0.739 58.802 58.100 -0.063 0.000 1.226 226 Y CB -0.644 37.736 38.460 -0.133 0.000 1.000 226 Y HN -0.152 nan 8.280 nan 0.000 0.549 227 R N 0.971 121.523 120.500 0.087 0.000 2.080 227 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 227 R C 1.207 177.547 176.300 0.067 0.000 1.137 227 R CA 2.240 58.379 56.100 0.065 0.000 0.943 227 R CB -0.567 29.752 30.300 0.031 0.000 0.846 227 R HN 0.291 nan 8.270 nan 0.000 0.431 228 D N 0.370 120.792 120.400 0.038 0.000 2.178 228 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 228 D C 1.916 178.244 176.300 0.046 0.000 0.974 228 D CA 1.056 55.077 54.000 0.036 0.000 0.841 228 D CB -0.031 40.777 40.800 0.013 0.000 0.953 228 D HN 0.311 nan 8.370 nan 0.000 0.478 229 K N 0.213 120.640 120.400 0.045 0.000 2.057 229 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 229 K C 2.227 178.892 176.600 0.109 0.000 1.050 229 K CA 0.614 56.942 56.287 0.067 0.000 0.935 229 K CB 0.037 32.577 32.500 0.066 0.000 0.715 229 K HN 0.164 nan 8.250 nan 0.000 0.439 230 I N 0.743 121.392 120.570 0.131 0.000 2.315 230 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 230 I C 2.133 178.321 176.117 0.119 0.000 1.117 230 I CA 1.092 62.474 61.300 0.137 0.000 1.404 230 I CB -0.367 37.715 38.000 0.138 0.000 1.071 230 I HN 0.163 nan 8.210 nan 0.000 0.419 231 T N 1.274 115.892 114.554 0.108 0.000 2.684 231 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 231 T C 1.907 176.658 174.700 0.085 0.000 1.036 231 T CA 1.529 63.690 62.100 0.101 0.000 1.148 231 T CB -0.263 68.656 68.868 0.084 0.000 0.863 231 T HN 0.239 nan 8.240 nan 0.000 0.436 232 I N 1.112 121.725 120.570 0.072 0.000 2.226 232 I HA -0.182 3.987 4.170 -0.000 0.000 0.245 232 I C 2.846 179.001 176.117 0.063 0.000 1.100 232 I CA 1.132 62.468 61.300 0.059 0.000 1.374 232 I CB -0.418 37.611 38.000 0.049 0.000 1.057 232 I HN 0.192 nan 8.210 nan 0.000 0.413 233 A N 0.827 123.691 122.820 0.073 0.000 1.930 233 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 233 A C 2.300 179.924 177.584 0.067 0.000 1.175 233 A CA 1.377 53.454 52.037 0.066 0.000 0.627 233 A CB -0.770 18.276 19.000 0.076 0.000 0.815 233 A HN 0.374 nan 8.150 nan 0.000 0.443 234 I N -0.845 119.779 120.570 0.089 0.000 2.226 234 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 234 I C 2.404 178.580 176.117 0.098 0.000 1.100 234 I CA 1.073 62.439 61.300 0.110 0.000 1.374 234 I CB -0.235 37.863 38.000 0.164 0.000 1.057 234 I HN 0.367 nan 8.210 nan 0.000 0.413 235 L N 0.663 121.936 121.223 0.083 0.000 2.046 235 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 235 L C 2.483 179.387 176.870 0.056 0.000 1.077 235 L CA 1.881 56.761 54.840 0.066 0.000 0.747 235 L CB -0.759 41.332 42.059 0.054 0.000 0.896 235 L HN 0.258 nan 8.230 nan 0.000 0.432 236 Q N -0.845 118.985 119.800 0.051 0.000 2.061 236 Q HA -0.217 4.122 4.340 -0.000 0.000 0.204 236 Q C 2.299 178.325 176.000 0.043 0.000 0.984 236 Q CA 2.003 57.830 55.803 0.041 0.000 0.846 236 Q CB -0.337 28.422 28.738 0.035 0.000 0.902 236 Q HN 0.517 nan 8.270 nan 0.000 0.421 237 L N 0.403 121.655 121.223 0.048 0.000 2.083 237 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 237 L C 2.642 179.552 176.870 0.067 0.000 1.083 237 L CA 1.129 55.998 54.840 0.049 0.000 0.752 237 L CB -0.390 41.694 42.059 0.043 0.000 0.899 237 L HN 0.271 nan 8.230 nan 0.000 0.433 238 Q N 0.749 120.596 119.800 0.079 0.000 2.020 238 Q HA -0.275 4.064 4.340 -0.000 0.000 0.202 238 Q C 2.034 178.070 176.000 0.060 0.000 0.982 238 Q CA 2.071 57.923 55.803 0.082 0.000 0.838 238 Q CB -0.221 28.566 28.738 0.082 0.000 0.899 238 Q HN 0.445 nan 8.270 nan 0.000 0.423 239 E N -0.263 119.965 120.200 0.047 0.000 2.110 239 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 239 E C 1.533 178.152 176.600 0.032 0.000 0.988 239 E CA 1.228 57.648 56.400 0.033 0.000 0.804 239 E CB -0.019 29.698 29.700 0.029 0.000 0.745 239 E HN 0.540 nan 8.360 nan 0.000 0.458 240 E N -1.264 118.959 120.200 0.038 0.000 2.347 240 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 240 E C 1.084 177.712 176.600 0.047 0.000 1.008 240 E CA 0.423 56.844 56.400 0.036 0.000 0.852 240 E CB 0.236 29.956 29.700 0.033 0.000 0.783 240 E HN 0.491 nan 8.360 nan 0.000 0.505 241 G N 1.409 110.247 108.800 0.063 0.000 2.175 241 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.244 241 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.244 241 G C 0.886 175.861 174.900 0.125 0.000 0.982 241 G CA 0.514 45.672 45.100 0.096 0.000 0.641 241 G HN 0.201 nan 8.290 nan 0.000 0.527 242 K N -0.226 120.227 120.400 0.088 0.000 2.155 242 K HA 0.239 4.558 4.320 -0.000 0.000 0.203 242 K C 2.518 179.172 176.600 0.089 0.000 1.052 242 K CA 1.085 57.414 56.287 0.070 0.000 0.948 242 K CB -0.156 32.365 32.500 0.035 0.000 0.728 242 K HN 0.465 nan 8.250 nan 0.000 0.448 243 L N -0.034 121.264 121.223 0.125 0.000 2.083 243 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 243 L C 2.559 179.568 176.870 0.231 0.000 1.083 243 L CA 1.355 56.306 54.840 0.186 0.000 0.752 243 L CB -0.605 41.586 42.059 0.220 0.000 0.899 243 L HN 0.282 nan 8.230 nan 0.000 0.433 244 H N 0.216 119.351 119.070 0.107 0.000 2.353 244 H HA -0.229 4.326 4.556 -0.000 0.000 0.300 244 H C 2.287 177.676 175.328 0.102 0.000 1.090 244 H CA 2.037 58.139 56.048 0.091 0.000 1.327 244 H CB -0.034 29.762 29.762 0.056 0.000 1.383 244 H HN 0.159 nan 8.280 nan 0.000 0.508 245 M N -0.489 119.124 119.600 0.023 0.000 2.080 245 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 245 M C 1.929 178.233 176.300 0.006 0.000 1.068 245 M CA 2.180 57.458 55.300 -0.036 0.000 1.109 245 M CB -0.070 32.544 32.600 0.023 0.000 1.342 245 M HN 0.428 nan 8.290 nan 0.000 0.405 246 M N -0.426 119.233 119.600 0.097 0.000 2.175 246 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 246 M C 2.159 178.760 176.300 0.502 0.000 1.063 246 M CA 1.529 56.963 55.300 0.224 0.000 1.119 246 M CB -0.410 32.190 32.600 -0.001 0.000 1.377 246 M HN 0.164 nan 8.290 nan 0.000 0.415 247 K N 0.725 121.374 120.400 0.414 0.000 2.026 247 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 247 K C 1.813 178.587 176.600 0.289 0.000 1.048 247 K CA 1.360 57.847 56.287 0.334 0.000 0.929 247 K CB -0.071 32.446 32.500 0.029 0.000 0.713 247 K HN 0.168 nan 8.250 nan 0.000 0.439 248 E N 0.547 120.768 120.200 0.035 0.000 2.110 248 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 248 E C 1.912 178.539 176.600 0.045 0.000 0.988 248 E CA 1.073 57.466 56.400 -0.011 0.000 0.804 248 E CB -0.099 29.477 29.700 -0.207 0.000 0.745 248 E HN 0.388 nan 8.360 nan 0.000 0.458 249 K N -0.190 120.202 120.400 -0.013 0.000 2.026 249 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 249 K C 1.719 178.134 176.600 -0.308 0.000 1.048 249 K CA 1.447 57.581 56.287 -0.254 0.000 0.929 249 K CB -0.124 32.105 32.500 -0.452 0.000 0.713 249 K HN 0.096 nan 8.250 nan 0.000 0.439 250 W N -1.070 120.383 121.300 0.254 0.000 2.942 250 W HA 0.116 4.775 4.660 -0.001 0.000 0.263 250 W C 1.124 177.680 176.519 0.061 0.000 1.296 250 W CA -0.664 56.756 57.345 0.125 0.000 1.504 250 W CB 0.249 29.744 29.460 0.059 0.000 1.096 250 W HN 0.123 nan 8.180 nan 0.000 0.639 251 W N 1.129 122.573 121.300 0.240 0.000 3.223 251 W HA 0.242 4.902 4.660 -0.000 0.000 0.389 251 W C 0.733 177.319 176.519 0.111 0.000 1.118 251 W CA -0.658 56.817 57.345 0.217 0.000 1.902 251 W CB -0.300 29.257 29.460 0.161 0.000 1.094 251 W HN -0.386 nan 8.180 nan 0.000 0.666 252 R N 1.253 121.875 120.500 0.203 0.000 2.570 252 R HA 0.315 4.654 4.340 -0.000 0.000 0.277 252 R C 0.277 176.610 176.300 0.055 0.000 1.039 252 R CA 1.239 57.391 56.100 0.086 0.000 1.065 252 R CB 0.208 30.508 30.300 -0.000 0.000 0.964 252 R HN 0.089 nan 8.270 nan 0.000 0.428 253 G N 1.587 110.411 108.800 0.040 0.000 2.488 253 G HA2 0.073 4.033 3.960 -0.000 0.000 0.301 253 G HA3 0.073 4.033 3.960 -0.000 0.000 0.301 253 G C -0.801 174.105 174.900 0.011 0.000 1.339 253 G CA -0.708 44.399 45.100 0.010 0.000 0.803 253 G HN 0.548 nan 8.290 nan 0.000 0.482 254 N N 0.066 118.766 118.700 -0.000 0.000 2.280 254 N HA 0.300 5.040 4.740 -0.000 0.000 0.192 254 N C 1.186 176.699 175.510 0.006 0.000 1.109 254 N CA 1.043 54.094 53.050 0.002 0.000 0.855 254 N CB 0.948 39.432 38.487 -0.005 0.000 0.974 254 N HN 1.533 nan 8.380 nan 0.000 0.482 255 G N 0.585 109.391 108.800 0.009 0.000 2.782 255 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.228 255 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.228 255 G C -0.832 174.071 174.900 0.004 0.000 1.372 255 G CA -0.505 44.602 45.100 0.013 0.000 0.862 255 G HN 0.305 nan 8.290 nan 0.000 0.547 256 c N 2.218 120.822 118.600 0.007 0.000 2.396 256 c HA 0.780 5.350 4.570 -0.000 0.000 0.321 256 c C -0.519 173.574 174.090 0.005 0.000 1.233 256 c CA -0.446 55.885 56.329 0.003 0.000 1.440 256 c CB 0.719 43.230 42.510 0.002 0.000 2.110 256 c HN 1.001 nan 8.230 nan 0.000 0.473 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.102 63.100 0.003 0.000 0.800 257 P CB 0.000 31.701 31.700 0.001 0.000 0.726