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 3pu1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N -0.934 118.979 119.914 -0.003 0.000 2.575 3 V HA 0.276 4.396 4.120 0.000 0.000 0.242 3 V C 1.178 177.270 176.094 -0.002 0.000 1.045 3 V CA 1.036 63.335 62.300 -0.003 0.000 1.065 3 V CB -0.254 31.568 31.823 -0.003 0.000 0.717 3 V HN 0.499 nan 8.190 nan 0.000 0.467 4 T N 1.882 116.435 114.554 -0.002 0.000 2.770 4 T HA 0.610 4.960 4.350 0.000 0.000 0.283 4 T C -0.893 173.806 174.700 -0.002 0.000 0.988 4 T CA -0.291 61.808 62.100 -0.002 0.000 0.957 4 T CB 1.065 69.932 68.868 -0.002 0.000 0.930 4 T HN 0.131 nan 8.240 nan 0.000 0.443 5 V N 7.223 127.136 119.914 -0.001 0.000 2.417 5 V HA 0.557 4.677 4.120 0.000 0.000 0.291 5 V C 0.146 176.240 176.094 -0.001 0.000 1.024 5 V CA -0.894 61.406 62.300 -0.001 0.000 0.861 5 V CB 1.313 33.135 31.823 -0.001 0.000 0.985 5 V HN 0.937 nan 8.190 nan 0.000 0.436 6 K N 4.168 124.568 120.400 -0.001 0.000 2.221 6 K HA 0.761 5.081 4.320 0.000 0.000 0.243 6 K C -0.517 176.083 176.600 -0.000 0.000 0.968 6 K CA -1.057 55.230 56.287 -0.001 0.000 0.846 6 K CB 2.437 34.937 32.500 -0.001 0.000 1.141 6 K HN 0.521 nan 8.250 nan 0.000 0.434 7 R N 3.314 123.814 120.500 -0.000 0.000 2.229 7 R HA 0.179 4.519 4.340 0.000 0.000 0.332 7 R C 1.292 177.592 176.300 0.000 0.000 0.989 7 R CA -0.540 55.560 56.100 0.000 0.000 0.842 7 R CB 0.525 30.825 30.300 0.000 0.000 1.119 7 R HN 0.982 nan 8.270 nan 0.000 0.456 8 I N 3.263 123.833 120.570 0.000 0.000 2.118 8 I HA -0.243 3.927 4.170 0.000 0.000 0.241 8 I C 1.558 177.675 176.117 0.000 0.000 1.070 8 I CA 1.366 62.666 61.300 0.000 0.000 1.327 8 I CB -0.306 37.694 38.000 0.000 0.000 1.034 8 I HN 0.637 nan 8.210 nan 0.000 0.405 9 I N 2.966 123.536 120.570 0.000 0.000 2.248 9 I HA -0.312 3.859 4.170 0.000 0.000 0.248 9 I C 1.576 177.693 176.117 0.000 0.000 1.107 9 I CA 2.352 63.652 61.300 0.000 0.000 1.373 9 I CB -0.761 37.239 38.000 0.000 0.000 1.055 9 I HN 0.777 nan 8.210 nan 0.000 0.418 10 D N -2.821 117.580 120.400 0.000 0.000 2.520 10 D HA 0.036 4.676 4.640 0.000 0.000 0.223 10 D C 0.744 177.044 176.300 -0.000 0.000 1.186 10 D CA -0.106 53.894 54.000 0.000 0.000 0.821 10 D CB -0.805 39.995 40.800 0.000 0.000 1.072 10 D HN 0.268 nan 8.370 nan 0.000 0.518 11 N N 0.640 119.340 118.700 -0.000 0.000 2.714 11 N HA -0.154 4.587 4.740 0.000 0.000 0.250 11 N C -0.584 174.925 175.510 -0.000 0.000 1.117 11 N CA 1.308 54.358 53.050 -0.000 0.000 0.719 11 N CB -1.123 37.364 38.487 -0.000 0.000 1.081 11 N HN 0.623 nan 8.380 nan 0.000 0.557 12 T N -2.752 111.802 114.554 -0.000 0.000 2.847 12 T HA 0.573 4.923 4.350 0.000 0.000 0.279 12 T C 0.808 175.508 174.700 -0.000 0.000 0.984 12 T CA -0.793 61.307 62.100 -0.000 0.000 0.988 12 T CB 2.196 71.064 68.868 -0.000 0.000 1.040 12 T HN -0.014 nan 8.240 nan 0.000 0.528 13 V N 1.564 121.478 119.914 -0.000 0.000 2.546 13 V HA 0.479 4.599 4.120 0.000 0.000 0.284 13 V C 0.180 176.273 176.094 -0.001 0.000 1.050 13 V CA -0.863 61.436 62.300 -0.001 0.000 0.981 13 V CB 0.745 32.567 31.823 -0.001 0.000 0.990 13 V HN 0.878 nan 8.190 nan 0.000 0.474 14 I N 3.858 124.428 120.570 -0.001 0.000 2.569 14 I HA 0.535 4.705 4.170 0.000 0.000 0.296 14 I C -0.847 175.269 176.117 -0.001 0.000 1.028 14 I CA -0.704 60.596 61.300 -0.001 0.000 1.082 14 I CB 2.162 40.162 38.000 -0.000 0.000 1.264 14 I HN 0.401 nan 8.210 nan 0.000 0.429 15 V N 8.040 127.954 119.914 -0.001 0.000 2.250 15 V HA 0.307 4.427 4.120 0.000 0.000 0.268 15 V C -2.272 173.821 176.094 -0.002 0.000 1.043 15 V CA -1.454 60.845 62.300 -0.001 0.000 0.814 15 V CB 0.493 32.315 31.823 -0.001 0.000 1.072 15 V HN 0.618 nan 8.190 nan 0.000 0.451 16 P HA 0.208 nan 4.420 nan 0.000 0.264 16 P C -0.335 176.963 177.300 -0.003 0.000 1.229 16 P CA 0.219 63.317 63.100 -0.002 0.000 0.780 16 P CB 0.215 31.913 31.700 -0.002 0.000 0.808 17 K N 3.623 124.022 120.400 -0.003 0.000 2.352 17 K HA 0.874 5.194 4.320 0.000 0.000 0.240 17 K C -0.574 176.024 176.600 -0.003 0.000 1.017 17 K CA -1.237 55.048 56.287 -0.003 0.000 0.851 17 K CB 2.007 34.506 32.500 -0.003 0.000 1.261 17 K HN 0.326 nan 8.250 nan 0.000 0.451 18 L N -2.345 118.876 121.223 -0.004 0.000 2.518 18 L HA 0.588 4.929 4.340 0.000 0.000 0.257 18 L C -2.756 174.111 176.870 -0.004 0.000 0.980 18 L CA -2.198 52.640 54.840 -0.004 0.000 0.837 18 L CB 0.881 42.938 42.059 -0.005 0.000 1.410 18 L HN 0.432 nan 8.230 nan 0.000 0.410 19 P HA 0.142 nan 4.420 nan 0.000 0.267 19 P C 0.032 177.329 177.300 -0.004 0.000 1.175 19 P CA 0.266 63.364 63.100 -0.003 0.000 0.763 19 P CB 0.372 32.070 31.700 -0.002 0.000 0.795 20 A N 2.132 124.950 122.820 -0.003 0.000 2.364 20 A HA 0.377 4.697 4.320 0.000 0.000 0.258 20 A C 0.407 177.988 177.584 -0.005 0.000 1.131 20 A CA 0.232 52.266 52.037 -0.004 0.000 0.800 20 A CB 0.031 19.029 19.000 -0.003 0.000 1.086 20 A HN 0.733 nan 8.150 nan 0.000 0.508 21 N N -1.346 117.351 118.700 -0.005 0.000 4.251 21 N HA 0.142 4.882 4.740 0.000 0.000 0.189 21 N C -0.672 174.834 175.510 -0.007 0.000 1.037 21 N CA -0.071 52.976 53.050 -0.006 0.000 1.139 21 N CB 0.980 39.462 38.487 -0.008 0.000 1.614 21 N HN 0.768 nan 8.380 nan 0.000 0.802 22 E N 0.191 120.387 120.200 -0.007 0.000 3.605 22 E HA 0.093 4.443 4.350 0.000 0.000 0.221 22 E C -1.223 175.370 176.600 -0.010 0.000 1.151 22 E CA -0.260 56.135 56.400 -0.007 0.000 0.821 22 E CB 0.195 29.893 29.700 -0.004 0.000 3.186 22 E HN 0.695 nan 8.360 nan 0.000 0.565 23 D N 2.266 122.660 120.400 -0.009 0.000 3.323 23 D HA -0.133 4.507 4.640 0.000 0.000 0.198 23 D C -2.524 173.765 176.300 -0.018 0.000 1.187 23 D CA 0.059 54.051 54.000 -0.013 0.000 0.932 23 D CB -1.294 39.497 40.800 -0.015 0.000 0.814 23 D HN -0.098 nan 8.370 nan 0.000 0.397 24 P HA 0.063 nan 4.420 nan 0.000 0.269 24 P C 0.669 177.947 177.300 -0.037 0.000 1.205 24 P CA -0.178 62.915 63.100 -0.011 0.000 0.780 24 P CB 0.471 32.178 31.700 0.012 0.000 0.858 25 V N -1.116 118.757 119.914 -0.069 0.000 3.546 25 V HA 0.329 4.450 4.120 0.000 0.000 0.296 25 V C 0.050 176.077 176.094 -0.112 0.000 1.082 25 V CA -0.115 62.092 62.300 -0.156 0.000 1.086 25 V CB 0.060 31.689 31.823 -0.323 0.000 1.174 25 V HN 0.462 nan 8.190 nan 0.000 0.464 26 E N -0.357 119.736 120.200 -0.179 0.000 2.278 26 E HA 0.499 4.849 4.350 0.000 0.000 0.272 26 E C -1.919 174.609 176.600 -0.119 0.000 0.890 26 E CA -0.487 55.881 56.400 -0.053 0.000 0.770 26 E CB 1.979 31.671 29.700 -0.013 0.000 1.212 26 E HN 0.699 nan 8.360 nan 0.000 0.415 27 Y N 1.591 121.888 120.300 -0.006 0.000 2.354 27 Y HA 0.207 4.757 4.550 0.000 0.000 0.322 27 Y C -1.481 174.436 175.900 0.028 0.000 1.253 27 Y CA -2.021 56.100 58.100 0.036 0.000 1.272 27 Y CB 0.334 38.845 38.460 0.086 0.000 1.255 27 Y HN 0.450 nan 8.280 nan 0.000 0.500 28 P HA -0.278 nan 4.420 nan 0.000 0.210 28 P C 1.232 178.510 177.300 -0.037 0.000 1.185 28 P CA 2.809 65.850 63.100 -0.098 0.000 0.924 28 P CB -0.039 31.616 31.700 -0.074 0.000 0.786 29 A N 0.009 123.002 122.820 0.287 0.000 1.873 29 A HA -0.222 4.098 4.320 0.000 0.000 0.218 29 A C 1.402 179.178 177.584 0.321 0.000 1.193 29 A CA 2.209 54.543 52.037 0.494 0.000 0.629 29 A CB -1.833 17.524 19.000 0.594 0.000 0.826 29 A HN 0.153 nan 8.150 nan 0.000 0.447 30 D N -2.098 118.452 120.400 0.249 0.000 2.636 30 D HA 0.160 4.801 4.640 0.000 0.000 0.256 30 D C 0.359 176.761 176.300 0.171 0.000 1.280 30 D CA 0.514 54.619 54.000 0.175 0.000 0.910 30 D CB -0.249 40.632 40.800 0.135 0.000 1.045 30 D HN 0.717 nan 8.370 nan 0.000 0.472 31 Y N -1.266 119.025 120.300 -0.015 0.000 2.965 31 Y HA 0.130 4.680 4.550 0.000 0.000 0.242 31 Y C 1.076 176.895 175.900 -0.135 0.000 1.078 31 Y CA -0.138 57.877 58.100 -0.143 0.000 1.288 31 Y CB -0.221 38.043 38.460 -0.327 0.000 1.459 31 Y HN -0.166 nan 8.280 nan 0.000 0.438 32 F N 2.257 122.348 119.950 0.235 0.000 2.605 32 F HA 0.041 4.568 4.527 0.000 0.000 0.296 32 F C 1.918 177.719 175.800 0.002 0.000 1.146 32 F CA 1.081 59.130 58.000 0.083 0.000 1.478 32 F CB -0.335 38.805 39.000 0.233 0.000 1.107 32 F HN 0.107 nan 8.300 nan 0.000 0.600 33 R N -0.451 120.125 120.500 0.127 0.000 2.297 33 R HA 0.020 4.361 4.340 0.000 0.000 0.197 33 R C 1.334 177.623 176.300 -0.020 0.000 0.943 33 R CA 0.389 56.533 56.100 0.073 0.000 1.038 33 R CB 0.221 30.570 30.300 0.081 0.000 0.957 33 R HN 0.303 nan 8.270 nan 0.000 0.484 34 K N -0.043 120.278 120.400 -0.132 0.000 3.623 34 K HA 0.110 4.430 4.320 0.000 0.000 0.187 34 K C 0.813 177.309 176.600 -0.173 0.000 1.136 34 K CA -0.086 56.099 56.287 -0.170 0.000 1.555 34 K CB -0.439 31.907 32.500 -0.256 0.000 2.144 34 K HN -0.130 nan 8.250 nan 0.000 0.483 35 S N 1.008 116.526 115.700 -0.303 0.000 2.573 35 S HA -0.005 4.465 4.470 0.000 0.000 0.277 35 S C 0.209 174.774 174.600 -0.060 0.000 1.346 35 S CA 0.175 58.252 58.200 -0.205 0.000 1.034 35 S CB 0.333 63.369 63.200 -0.274 0.000 0.879 35 S HN 0.319 nan 8.310 nan 0.000 0.528 36 K N 1.898 122.329 120.400 0.051 0.000 2.758 36 K HA 0.204 4.524 4.320 0.000 0.000 0.208 36 K C -0.497 176.195 176.600 0.154 0.000 1.091 36 K CA -0.169 56.220 56.287 0.169 0.000 1.059 36 K CB 0.229 32.783 32.500 0.090 0.000 0.801 36 K HN 0.836 nan 8.250 nan 0.000 0.470 37 E N 0.487 120.774 120.200 0.145 0.000 2.390 37 E HA 0.272 4.622 4.350 0.000 0.000 0.277 37 E C -0.846 175.783 176.600 0.048 0.000 0.939 37 E CA -1.125 55.319 56.400 0.073 0.000 0.769 37 E CB 1.266 30.967 29.700 0.002 0.000 1.251 37 E HN 0.089 nan 8.360 nan 0.000 0.450 38 I N -1.124 119.402 120.570 -0.073 0.000 2.337 38 I HA 0.398 4.568 4.170 0.000 0.000 0.285 38 I C -2.513 173.473 176.117 -0.219 0.000 1.041 38 I CA -2.496 58.690 61.300 -0.189 0.000 1.199 38 I CB 0.972 38.687 38.000 -0.476 0.000 1.370 38 I HN 0.203 nan 8.210 nan 0.000 0.470 39 P HA 0.084 nan 4.420 nan 0.000 0.271 39 P C -0.736 176.290 177.300 -0.456 0.000 1.233 39 P CA 0.067 62.926 63.100 -0.401 0.000 0.764 39 P CB 1.380 32.771 31.700 -0.515 0.000 0.825 40 L N 5.538 126.534 121.223 -0.378 0.000 2.371 40 L HA 0.277 4.617 4.340 0.000 0.000 0.262 40 L C -0.337 176.419 176.870 -0.191 0.000 1.054 40 L CA -1.073 53.638 54.840 -0.215 0.000 0.924 40 L CB 0.137 42.163 42.059 -0.055 0.000 1.295 40 L HN 0.296 nan 8.230 nan 0.000 0.441 41 Y N 4.380 124.690 120.300 0.017 0.000 2.518 41 Y HA 0.063 4.613 4.550 0.000 0.000 0.337 41 Y C 0.862 176.764 175.900 0.003 0.000 1.261 41 Y CA -0.828 57.275 58.100 0.004 0.000 1.856 41 Y CB -0.617 37.840 38.460 -0.005 0.000 1.798 41 Y HN 0.306 nan 8.280 nan 0.000 0.440 42 I N 1.930 122.567 120.570 0.112 0.000 2.755 42 I HA -0.109 4.061 4.170 0.000 0.000 0.303 42 I C 1.069 177.206 176.117 0.033 0.000 1.168 42 I CA 0.157 61.488 61.300 0.052 0.000 1.588 42 I CB -0.646 37.353 38.000 -0.002 0.000 1.509 42 I HN 0.561 nan 8.210 nan 0.000 0.734 43 N N 3.653 122.380 118.700 0.044 0.000 2.094 43 N HA -0.132 4.608 4.740 0.000 0.000 0.191 43 N C 0.957 176.453 175.510 -0.024 0.000 1.023 43 N CA 1.587 54.645 53.050 0.014 0.000 0.857 43 N CB 0.089 38.566 38.487 -0.018 0.000 1.013 43 N HN 0.743 nan 8.380 nan 0.000 0.426 44 T N -2.643 111.885 114.554 -0.043 0.000 2.887 44 T HA 0.524 4.874 4.350 0.000 0.000 0.288 44 T C -0.557 174.088 174.700 -0.092 0.000 1.021 44 T CA -0.751 61.318 62.100 -0.052 0.000 1.000 44 T CB 2.446 71.298 68.868 -0.026 0.000 1.034 44 T HN -0.166 nan 8.240 nan 0.000 0.467 45 T N 3.480 117.977 114.554 -0.094 0.000 3.064 45 T HA 0.402 4.752 4.350 0.000 0.000 0.367 45 T C 0.201 174.866 174.700 -0.059 0.000 1.202 45 T CA -0.829 61.198 62.100 -0.121 0.000 1.133 45 T CB 1.100 69.861 68.868 -0.178 0.000 1.074 45 T HN 0.426 nan 8.240 nan 0.000 0.519 46 K N 1.702 122.091 120.400 -0.019 0.000 3.134 46 K HA 0.509 4.829 4.320 0.000 0.000 0.164 46 K C 0.814 177.412 176.600 -0.003 0.000 1.133 46 K CA -0.450 55.846 56.287 0.016 0.000 1.402 46 K CB -0.244 32.307 32.500 0.085 0.000 1.945 46 K HN 0.462 nan 8.250 nan 0.000 0.482 47 S N -0.214 115.493 115.700 0.011 0.000 2.538 47 S HA 0.281 4.751 4.470 0.000 0.000 0.288 47 S C 0.538 175.132 174.600 -0.010 0.000 1.108 47 S CA -0.658 57.534 58.200 -0.013 0.000 0.971 47 S CB 0.867 64.052 63.200 -0.025 0.000 1.041 47 S HN 0.313 nan 8.310 nan 0.000 0.483 48 L N 4.912 126.137 121.223 0.002 0.000 2.012 48 L HA 0.042 4.382 4.340 0.000 0.000 0.210 48 L C 2.289 179.163 176.870 0.006 0.000 1.073 48 L CA 2.615 57.481 54.840 0.045 0.000 0.748 48 L CB -1.382 40.712 42.059 0.059 0.000 0.891 48 L HN 0.762 nan 8.230 nan 0.000 0.431 49 S N -0.766 114.914 115.700 -0.034 0.000 2.356 49 S HA -0.193 4.277 4.470 0.000 0.000 0.223 49 S C 1.650 176.144 174.600 -0.177 0.000 1.032 49 S CA 1.321 59.474 58.200 -0.079 0.000 1.005 49 S CB -0.439 62.725 63.200 -0.061 0.000 0.867 49 S HN 0.620 nan 8.310 nan 0.000 0.449 50 D N 1.281 121.560 120.400 -0.202 0.000 2.127 50 D HA -0.134 4.507 4.640 0.000 0.000 0.190 50 D C 1.963 177.883 176.300 -0.634 0.000 1.000 50 D CA 1.236 54.992 54.000 -0.407 0.000 0.839 50 D CB -0.608 40.044 40.800 -0.247 0.000 0.955 50 D HN 0.353 nan 8.370 nan 0.000 0.446 51 L N 0.286 121.340 121.223 -0.282 0.000 2.012 51 L HA -0.153 4.187 4.340 0.000 0.000 0.210 51 L C 2.640 179.316 176.870 -0.324 0.000 1.073 51 L CA 1.088 55.841 54.840 -0.145 0.000 0.748 51 L CB -0.384 41.702 42.059 0.044 0.000 0.891 51 L HN -0.003 nan 8.230 nan 0.000 0.431 52 R N 0.110 120.379 120.500 -0.384 0.000 2.153 52 R HA -0.212 4.128 4.340 0.000 0.000 0.252 52 R C 2.061 178.124 176.300 -0.395 0.000 1.158 52 R CA 1.739 57.483 56.100 -0.592 0.000 0.975 52 R CB -0.447 29.659 30.300 -0.323 0.000 0.871 52 R HN 0.478 nan 8.270 nan 0.000 0.450 53 G N -0.687 107.921 108.800 -0.320 0.000 2.425 53 G HA2 -0.223 3.737 3.960 0.000 0.000 0.213 53 G HA3 -0.223 3.737 3.960 0.000 0.000 0.213 53 G C 0.833 175.639 174.900 -0.157 0.000 1.201 53 G CA 0.468 45.436 45.100 -0.220 0.000 0.799 53 G HN 0.270 nan 8.290 nan 0.000 0.534 54 Y N 1.520 121.709 120.300 -0.184 0.000 2.062 54 Y HA -0.290 4.260 4.550 0.000 0.000 0.273 54 Y C 3.182 179.017 175.900 -0.108 0.000 1.206 54 Y CA 1.495 59.477 58.100 -0.198 0.000 1.125 54 Y CB -1.274 36.903 38.460 -0.472 0.000 0.951 54 Y HN 0.138 nan 8.280 nan 0.000 0.501 55 V N -2.018 117.911 119.914 0.025 0.000 2.223 55 V HA -0.349 3.771 4.120 0.000 0.000 0.244 55 V C 2.073 178.209 176.094 0.070 0.000 1.045 55 V CA 1.915 64.233 62.300 0.030 0.000 1.000 55 V CB -1.731 30.038 31.823 -0.089 0.000 0.635 55 V HN 0.504 nan 8.190 nan 0.000 0.445 56 Y N 0.818 121.017 120.300 -0.169 0.000 2.133 56 Y HA -0.437 4.114 4.550 0.000 0.000 0.279 56 Y C 2.878 178.729 175.900 -0.081 0.000 1.209 56 Y CA 2.359 60.374 58.100 -0.141 0.000 1.152 56 Y CB 0.094 38.461 38.460 -0.155 0.000 0.961 56 Y HN 0.367 nan 8.280 nan 0.000 0.512 57 Q N -0.703 119.106 119.800 0.015 0.000 2.036 57 Q HA 0.026 4.366 4.340 0.000 0.000 0.195 57 Q C 2.457 178.464 176.000 0.012 0.000 0.971 57 Q CA 1.242 57.010 55.803 -0.058 0.000 0.826 57 Q CB -0.667 28.035 28.738 -0.060 0.000 0.896 57 Q HN 0.511 nan 8.270 nan 0.000 0.449 58 G N 0.486 109.325 108.800 0.066 0.000 2.605 58 G HA2 -0.262 3.698 3.960 0.000 0.000 0.222 58 G HA3 -0.262 3.698 3.960 0.000 0.000 0.222 58 G C 1.196 176.155 174.900 0.098 0.000 1.092 58 G CA 0.787 45.945 45.100 0.096 0.000 0.730 58 G HN 0.299 nan 8.290 nan 0.000 0.588 59 L N -0.900 120.376 121.223 0.088 0.000 2.270 59 L HA 0.117 4.458 4.340 0.000 0.000 0.210 59 L C 1.567 178.428 176.870 -0.015 0.000 1.104 59 L CA 0.627 55.512 54.840 0.075 0.000 0.804 59 L CB 0.108 42.219 42.059 0.087 0.000 0.937 59 L HN 0.133 nan 8.230 nan 0.000 0.450 60 K N 0.168 120.544 120.400 -0.040 0.000 2.911 60 K HA 0.129 4.449 4.320 0.000 0.000 0.239 60 K C -0.294 176.286 176.600 -0.034 0.000 1.090 60 K CA -0.101 56.137 56.287 -0.081 0.000 1.225 60 K CB 0.045 32.480 32.500 -0.107 0.000 1.087 60 K HN 0.155 nan 8.250 nan 0.000 0.464 61 S N -2.277 113.419 115.700 -0.007 0.000 2.578 61 S HA 0.320 4.790 4.470 0.000 0.000 0.285 61 S C -0.066 174.552 174.600 0.029 0.000 1.126 61 S CA -1.083 57.124 58.200 0.012 0.000 0.878 61 S CB 0.929 64.139 63.200 0.017 0.000 1.091 61 S HN 0.170 nan 8.310 nan 0.000 0.450 62 G N 1.500 110.316 108.800 0.028 0.000 3.316 62 G HA2 0.407 4.367 3.960 0.000 0.000 0.255 62 G HA3 0.407 4.367 3.960 0.000 0.000 0.255 62 G C 0.426 175.360 174.900 0.058 0.000 0.880 62 G CA -0.040 45.081 45.100 0.036 0.000 1.956 62 G HN 1.276 nan 8.290 nan 0.000 0.634 63 N N -0.942 117.806 118.700 0.080 0.000 2.405 63 N HA -0.110 4.631 4.740 0.000 0.000 0.221 63 N C -0.512 175.059 175.510 0.101 0.000 1.386 63 N CA -0.388 52.712 53.050 0.082 0.000 1.332 63 N CB -0.597 37.920 38.487 0.050 0.000 1.256 63 N HN 0.125 nan 8.380 nan 0.000 0.587 64 V N 0.933 120.938 119.914 0.152 0.000 2.585 64 V HA 0.389 4.510 4.120 0.000 0.000 0.296 64 V C 0.326 176.513 176.094 0.155 0.000 1.035 64 V CA 0.096 62.505 62.300 0.181 0.000 1.084 64 V CB 0.954 32.927 31.823 0.250 0.000 0.953 64 V HN 0.448 nan 8.190 nan 0.000 0.483 65 S N 5.050 120.794 115.700 0.073 0.000 2.513 65 S HA 0.246 4.716 4.470 0.000 0.000 0.276 65 S C 0.801 175.334 174.600 -0.112 0.000 1.254 65 S CA -0.488 57.672 58.200 -0.066 0.000 1.053 65 S CB 0.957 63.991 63.200 -0.276 0.000 0.958 65 S HN 0.822 nan 8.310 nan 0.000 0.491 66 I N 6.063 126.531 120.570 -0.170 0.000 2.756 66 I HA -0.049 4.121 4.170 0.000 0.000 0.262 66 I C 1.525 177.490 176.117 -0.254 0.000 1.225 66 I CA 1.214 62.298 61.300 -0.360 0.000 1.472 66 I CB -0.154 37.622 38.000 -0.374 0.000 1.094 66 I HN 0.780 nan 8.210 nan 0.000 0.454 67 I N -1.041 119.414 120.570 -0.191 0.000 2.676 67 I HA -0.231 3.939 4.170 0.000 0.000 0.259 67 I C 2.081 178.158 176.117 -0.067 0.000 1.194 67 I CA 1.058 62.271 61.300 -0.146 0.000 1.473 67 I CB -0.951 36.937 38.000 -0.187 0.000 1.096 67 I HN 0.346 nan 8.210 nan 0.000 0.443 68 H N 0.660 119.670 119.070 -0.099 0.000 2.329 68 H HA -0.084 4.472 4.556 0.000 0.000 0.306 68 H C 2.462 177.781 175.328 -0.015 0.000 1.062 68 H CA 1.441 57.459 56.048 -0.048 0.000 1.364 68 H CB 0.265 30.002 29.762 -0.041 0.000 1.409 68 H HN 0.186 nan 8.280 nan 0.000 0.519 69 V N -0.246 119.686 119.914 0.030 0.000 2.332 69 V HA -0.273 3.847 4.120 0.000 0.000 0.248 69 V C 1.500 177.598 176.094 0.006 0.000 1.055 69 V CA 2.168 64.453 62.300 -0.025 0.000 1.038 69 V CB -0.824 30.784 31.823 -0.358 0.000 0.651 69 V HN 0.438 nan 8.190 nan 0.000 0.450 70 N N 0.946 119.620 118.700 -0.044 0.000 2.060 70 N HA -0.206 4.535 4.740 0.000 0.000 0.195 70 N C 2.027 177.576 175.510 0.065 0.000 1.028 70 N CA 1.921 54.991 53.050 0.033 0.000 0.861 70 N CB -0.283 38.215 38.487 0.019 0.000 1.029 70 N HN 0.542 nan 8.380 nan 0.000 0.428 71 S N -0.207 115.536 115.700 0.071 0.000 2.395 71 S HA -0.093 4.378 4.470 0.000 0.000 0.225 71 S C 1.629 176.296 174.600 0.111 0.000 1.027 71 S CA 0.335 58.573 58.200 0.064 0.000 0.965 71 S CB -0.298 62.941 63.200 0.065 0.000 0.812 71 S HN 0.427 nan 8.310 nan 0.000 0.482 72 Y N 2.237 122.544 120.300 0.012 0.000 2.181 72 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 72 Y C 1.869 177.776 175.900 0.012 0.000 1.146 72 Y CA 1.190 59.287 58.100 -0.005 0.000 1.164 72 Y CB -0.193 38.253 38.460 -0.024 0.000 0.982 72 Y HN 0.131 nan 8.280 nan 0.000 0.515 73 L N -0.949 120.188 121.223 -0.145 0.000 1.976 73 L HA -0.267 4.074 4.340 0.000 0.000 0.209 73 L C 2.385 179.224 176.870 -0.052 0.000 1.071 73 L CA 1.680 56.402 54.840 -0.197 0.000 0.746 73 L CB -1.142 40.898 42.059 -0.032 0.000 0.890 73 L HN 0.295 nan 8.230 nan 0.000 0.432 74 Y N 1.345 121.540 120.300 -0.175 0.000 2.096 74 Y HA -0.296 4.254 4.550 0.000 0.000 0.278 74 Y C 2.305 178.049 175.900 -0.260 0.000 1.192 74 Y CA 1.416 59.264 58.100 -0.419 0.000 1.143 74 Y CB -1.059 37.102 38.460 -0.498 0.000 0.963 74 Y HN 0.129 nan 8.280 nan 0.000 0.505 75 G N -0.591 108.279 108.800 0.117 0.000 2.491 75 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 75 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 75 G C 1.708 176.609 174.900 0.003 0.000 1.180 75 G CA 1.421 46.554 45.100 0.055 0.000 0.774 75 G HN 0.646 nan 8.290 nan 0.000 0.562 76 A N -0.618 122.101 122.820 -0.167 0.000 2.238 76 A HA 0.511 4.832 4.320 0.000 0.000 0.208 76 A C 1.817 179.361 177.584 -0.066 0.000 1.177 76 A CA 0.255 52.180 52.037 -0.188 0.000 0.804 76 A CB -0.040 18.642 19.000 -0.530 0.000 0.823 76 A HN 0.351 nan 8.150 nan 0.000 0.482 77 L N -1.383 119.839 121.223 -0.001 0.000 2.959 77 L HA 0.184 4.524 4.340 0.000 0.000 0.259 77 L C 0.088 176.994 176.870 0.060 0.000 1.185 77 L CA -0.046 54.825 54.840 0.052 0.000 0.998 77 L CB 0.352 42.455 42.059 0.072 0.000 1.337 77 L HN 0.069 nan 8.230 nan 0.000 0.555 78 K N 1.038 121.479 120.400 0.067 0.000 3.192 78 K HA 0.056 4.377 4.320 0.000 0.000 0.269 78 K C -0.163 176.452 176.600 0.024 0.000 1.270 78 K CA -0.189 56.120 56.287 0.037 0.000 1.249 78 K CB -0.523 32.013 32.500 0.061 0.000 1.528 78 K HN 0.108 nan 8.250 nan 0.000 0.360 79 D N 0.642 121.054 120.400 0.020 0.000 2.540 79 D HA -0.101 4.539 4.640 0.000 0.000 0.237 79 D C 0.286 176.564 176.300 -0.036 0.000 1.181 79 D CA -0.128 53.898 54.000 0.042 0.000 1.119 79 D CB -0.200 40.671 40.800 0.119 0.000 1.119 79 D HN 0.325 nan 8.370 nan 0.000 0.498 80 I N 0.819 121.382 120.570 -0.012 0.000 2.946 80 I HA -0.086 4.085 4.170 0.000 0.000 0.286 80 I C 0.436 176.578 176.117 0.041 0.000 0.964 80 I CA 0.042 61.333 61.300 -0.013 0.000 2.338 80 I CB -0.389 37.621 38.000 0.017 0.000 1.482 80 I HN 0.172 nan 8.210 nan 0.000 1.017 81 R N 2.953 123.489 120.500 0.060 0.000 3.311 81 R HA 0.395 4.735 4.340 0.000 0.000 0.332 81 R C -0.251 176.107 176.300 0.097 0.000 1.317 81 R CA -0.223 55.967 56.100 0.150 0.000 1.192 81 R CB 0.352 30.843 30.300 0.318 0.000 1.454 81 R HN 0.546 nan 8.270 nan 0.000 0.605 82 G N 0.888 109.644 108.800 -0.074 0.000 2.753 82 G HA2 0.312 4.272 3.960 0.000 0.000 0.295 82 G HA3 0.312 4.272 3.960 0.000 0.000 0.295 82 G C -1.552 173.265 174.900 -0.138 0.000 1.437 82 G CA -0.654 44.131 45.100 -0.525 0.000 1.094 82 G HN 0.041 nan 8.290 nan 0.000 0.540 83 K N 1.801 122.267 120.400 0.111 0.000 2.293 83 K HA 0.453 4.773 4.320 0.000 0.000 0.267 83 K C 0.226 177.061 176.600 0.392 0.000 1.010 83 K CA -0.518 55.915 56.287 0.243 0.000 0.875 83 K CB 1.906 34.494 32.500 0.147 0.000 1.106 83 K HN 0.365 nan 8.250 nan 0.000 0.450 84 L N 4.453 125.865 121.223 0.314 0.000 2.534 84 L HA -0.027 4.313 4.340 0.000 0.000 0.271 84 L C 1.162 178.072 176.870 0.066 0.000 1.178 84 L CA 0.059 54.990 54.840 0.152 0.000 0.907 84 L CB 0.401 42.545 42.059 0.142 0.000 1.164 84 L HN 0.830 nan 8.230 nan 0.000 0.482 85 D N 2.565 122.958 120.400 -0.011 0.000 2.194 85 D HA -0.055 4.585 4.640 0.000 0.000 0.204 85 D C 0.453 176.730 176.300 -0.037 0.000 0.964 85 D CA 0.977 54.964 54.000 -0.022 0.000 0.846 85 D CB 0.538 41.308 40.800 -0.050 0.000 0.962 85 D HN 0.492 nan 8.370 nan 0.000 0.490 86 K N -0.028 120.329 120.400 -0.071 0.000 2.263 86 K HA 0.261 4.582 4.320 0.000 0.000 0.249 86 K C -0.698 175.882 176.600 -0.033 0.000 1.076 86 K CA -0.921 55.331 56.287 -0.059 0.000 0.884 86 K CB 1.381 33.826 32.500 -0.092 0.000 1.394 86 K HN -0.184 nan 8.250 nan 0.000 0.476 87 D N 0.086 120.481 120.400 -0.009 0.000 2.368 87 D HA 0.067 4.707 4.640 0.000 0.000 0.240 87 D C -0.842 175.518 176.300 0.101 0.000 1.169 87 D CA 0.496 54.525 54.000 0.048 0.000 0.906 87 D CB 0.582 41.404 40.800 0.037 0.000 1.187 87 D HN 0.220 nan 8.370 nan 0.000 0.435 88 W N 1.181 122.445 121.300 -0.061 0.000 2.756 88 W HA 0.320 4.980 4.660 0.000 0.000 0.333 88 W C -1.081 175.381 176.519 -0.095 0.000 1.025 88 W CA -0.737 56.557 57.345 -0.085 0.000 1.246 88 W CB 0.903 30.314 29.460 -0.081 0.000 1.358 88 W HN 0.056 nan 8.180 nan 0.000 0.444 89 S N 2.014 117.844 115.700 0.217 0.000 2.697 89 S HA 0.811 5.281 4.470 0.000 0.000 0.289 89 S C -1.192 173.331 174.600 -0.129 0.000 1.149 89 S CA -0.697 57.478 58.200 -0.042 0.000 0.850 89 S CB 2.259 65.442 63.200 -0.027 0.000 1.151 89 S HN 0.255 nan 8.310 nan 0.000 0.491 90 S N 0.098 115.667 115.700 -0.219 0.000 2.635 90 S HA 0.386 4.856 4.470 0.000 0.000 0.327 90 S C -1.205 173.305 174.600 -0.151 0.000 0.917 90 S CA -0.616 57.436 58.200 -0.247 0.000 0.827 90 S CB -0.500 62.509 63.200 -0.318 0.000 1.065 90 S HN 0.875 nan 8.310 nan 0.000 0.474 91 F N 2.888 122.751 119.950 -0.145 0.000 3.084 91 F HA -0.215 4.312 4.527 0.000 0.000 0.286 91 F C 1.680 177.367 175.800 -0.187 0.000 0.855 91 F CA 1.703 59.631 58.000 -0.121 0.000 1.091 91 F CB -1.516 37.399 39.000 -0.142 0.000 1.177 91 F HN 1.462 nan 8.300 nan 0.000 0.542 92 G N -0.771 107.997 108.800 -0.054 0.000 3.079 92 G HA2 -0.344 3.616 3.960 0.000 0.000 0.214 92 G HA3 -0.344 3.616 3.960 0.000 0.000 0.214 92 G C 0.127 174.965 174.900 -0.104 0.000 1.335 92 G CA -0.342 44.725 45.100 -0.054 0.000 0.822 92 G HN 0.315 nan 8.290 nan 0.000 0.545 93 I N 2.709 123.172 120.570 -0.179 0.000 3.045 93 I HA 0.046 4.216 4.170 0.000 0.000 0.306 93 I C 0.664 176.678 176.117 -0.171 0.000 1.232 93 I CA 0.537 61.732 61.300 -0.174 0.000 1.415 93 I CB -0.078 37.791 38.000 -0.219 0.000 1.364 93 I HN 0.384 nan 8.210 nan 0.000 0.538 94 N N 6.481 125.113 118.700 -0.114 0.000 2.602 94 N HA 0.304 5.044 4.740 0.000 0.000 0.238 94 N C 1.283 176.726 175.510 -0.112 0.000 1.084 94 N CA -0.234 52.757 53.050 -0.099 0.000 0.952 94 N CB 0.404 38.862 38.487 -0.047 0.000 1.244 94 N HN 0.538 nan 8.380 nan 0.000 0.512 95 I N 0.394 120.840 120.570 -0.207 0.000 2.099 95 I HA -0.110 4.060 4.170 0.000 0.000 0.239 95 I C 1.493 177.577 176.117 -0.055 0.000 1.066 95 I CA 1.089 62.252 61.300 -0.229 0.000 1.324 95 I CB -0.220 37.425 38.000 -0.592 0.000 1.037 95 I HN 0.491 nan 8.210 nan 0.000 0.401 96 G N -0.625 108.196 108.800 0.035 0.000 2.782 96 G HA2 0.574 4.534 3.960 0.000 0.000 0.304 96 G HA3 0.574 4.534 3.960 0.000 0.000 0.304 96 G C -1.464 173.499 174.900 0.106 0.000 1.315 96 G CA -0.438 44.725 45.100 0.104 0.000 0.791 96 G HN -0.035 nan 8.290 nan 0.000 0.519 97 K N -0.704 119.760 120.400 0.106 0.000 2.542 97 K HA 0.606 4.926 4.320 0.000 0.000 0.259 97 K C -0.086 176.560 176.600 0.078 0.000 0.932 97 K CA -0.544 55.792 56.287 0.082 0.000 0.820 97 K CB 2.425 34.957 32.500 0.053 0.000 1.345 97 K HN 0.981 nan 8.250 nan 0.000 0.432 98 A N 1.060 123.915 122.820 0.059 0.000 2.624 98 A HA 0.298 4.618 4.320 0.000 0.000 0.231 98 A C 1.265 178.881 177.584 0.053 0.000 1.034 98 A CA 1.813 53.879 52.037 0.048 0.000 0.754 98 A CB -0.762 18.252 19.000 0.023 0.000 0.953 98 A HN 1.126 nan 8.150 nan 0.000 0.509 99 G N 1.197 110.032 108.800 0.059 0.000 2.320 99 G HA2 -0.262 3.699 3.960 0.000 0.000 0.242 99 G HA3 -0.262 3.699 3.960 0.000 0.000 0.242 99 G C 0.377 175.326 174.900 0.081 0.000 1.033 99 G CA 0.590 45.727 45.100 0.061 0.000 0.620 99 G HN 1.053 nan 8.290 nan 0.000 0.517 100 D N 0.917 121.373 120.400 0.093 0.000 2.383 100 D HA 0.346 4.987 4.640 0.000 0.000 0.233 100 D C 0.150 176.529 176.300 0.131 0.000 1.233 100 D CA 1.290 55.354 54.000 0.107 0.000 0.881 100 D CB 0.557 41.430 40.800 0.121 0.000 1.212 100 D HN 0.140 nan 8.370 nan 0.000 0.467 101 T N 1.389 116.014 114.554 0.118 0.000 2.792 101 T HA 0.581 4.932 4.350 0.000 0.000 0.280 101 T C -0.221 174.562 174.700 0.139 0.000 0.990 101 T CA -0.613 61.560 62.100 0.121 0.000 0.960 101 T CB 0.291 69.210 68.868 0.085 0.000 0.939 101 T HN 0.303 nan 8.240 nan 0.000 0.439 102 I N 0.795 121.474 120.570 0.183 0.000 2.865 102 I HA 0.974 5.144 4.170 0.000 0.000 0.302 102 I C 0.005 176.262 176.117 0.233 0.000 1.140 102 I CA -1.204 60.228 61.300 0.219 0.000 1.021 102 I CB 2.304 40.507 38.000 0.338 0.000 1.233 102 I HN 0.673 nan 8.210 nan 0.000 0.427 103 G N 2.961 111.825 108.800 0.106 0.000 2.537 103 G HA2 0.546 4.506 3.960 0.000 0.000 0.308 103 G HA3 0.546 4.506 3.960 0.000 0.000 0.308 103 G C 0.524 175.158 174.900 -0.444 0.000 1.237 103 G CA -0.973 44.025 45.100 -0.170 0.000 0.968 103 G HN 0.770 nan 8.290 nan 0.000 0.481 104 I N -0.505 119.387 120.570 -1.131 0.000 2.091 104 I HA -0.278 3.893 4.170 0.000 0.000 0.240 104 I C 1.916 177.595 176.117 -0.731 0.000 1.046 104 I CA 1.843 62.407 61.300 -1.228 0.000 1.306 104 I CB -0.257 36.883 38.000 -1.433 0.000 1.018 104 I HN 0.370 nan 8.210 nan 0.000 0.404 105 F N 0.758 120.471 119.950 -0.395 0.000 2.795 105 F HA -0.026 4.501 4.527 0.000 0.000 0.303 105 F C 1.023 176.693 175.800 -0.217 0.000 1.186 105 F CA 0.190 57.988 58.000 -0.335 0.000 1.415 105 F CB -0.527 38.173 39.000 -0.501 0.000 1.106 105 F HN 0.041 nan 8.300 nan 0.000 0.558 106 D N 1.067 121.431 120.400 -0.061 0.000 2.644 106 D HA 0.068 4.708 4.640 0.000 0.000 0.252 106 D C 0.184 176.446 176.300 -0.063 0.000 1.254 106 D CA 0.643 54.627 54.000 -0.027 0.000 0.884 106 D CB -0.048 40.762 40.800 0.016 0.000 1.034 106 D HN 0.241 nan 8.370 nan 0.000 0.473 107 L N -0.770 120.402 121.223 -0.085 0.000 2.861 107 L HA 0.119 4.459 4.340 0.000 0.000 0.290 107 L C -0.254 176.537 176.870 -0.132 0.000 1.346 107 L CA -0.440 54.318 54.840 -0.138 0.000 0.779 107 L CB 0.937 42.859 42.059 -0.229 0.000 1.143 107 L HN -0.198 nan 8.230 nan 0.000 0.548 108 V N -0.771 119.097 119.914 -0.075 0.000 6.341 108 V HA -0.205 3.915 4.120 0.000 0.000 0.328 108 V C 0.441 176.486 176.094 -0.082 0.000 0.496 108 V CA 0.807 63.062 62.300 -0.075 0.000 0.895 108 V CB -1.759 30.010 31.823 -0.090 0.000 0.869 108 V HN 0.645 nan 8.190 nan 0.000 0.630 109 S N 3.329 119.006 115.700 -0.037 0.000 2.474 109 S HA 0.775 5.246 4.470 0.000 0.000 0.276 109 S C -0.100 174.487 174.600 -0.023 0.000 1.227 109 S CA -0.438 57.751 58.200 -0.019 0.000 1.050 109 S CB 0.597 63.836 63.200 0.065 0.000 0.939 109 S HN 0.543 nan 8.310 nan 0.000 0.490 110 L N 4.021 125.204 121.223 -0.066 0.000 2.235 110 L HA 0.741 5.081 4.340 0.000 0.000 0.260 110 L C -0.319 176.604 176.870 0.087 0.000 1.025 110 L CA -1.207 53.633 54.840 -0.000 0.000 0.836 110 L CB 1.624 43.672 42.059 -0.018 0.000 1.395 110 L HN 0.523 nan 8.230 nan 0.000 0.443 111 K N -0.341 120.153 120.400 0.157 0.000 2.532 111 K HA 0.869 5.189 4.320 0.000 0.000 0.265 111 K C -0.995 175.676 176.600 0.118 0.000 0.948 111 K CA -0.638 55.727 56.287 0.129 0.000 0.842 111 K CB 2.745 35.259 32.500 0.022 0.000 1.392 111 K HN 0.724 nan 8.250 nan 0.000 0.436 112 A N 1.057 123.905 122.820 0.045 0.000 4.642 112 A HA 0.555 4.875 4.320 0.000 0.000 0.248 112 A C -1.064 176.482 177.584 -0.062 0.000 0.987 112 A CA -0.856 51.155 52.037 -0.043 0.000 0.622 112 A CB -0.026 18.864 19.000 -0.184 0.000 1.769 112 A HN 0.581 nan 8.150 nan 0.000 0.864 113 L N 0.931 122.097 121.223 -0.096 0.000 2.637 113 L HA -0.177 4.164 4.340 0.000 0.000 0.323 113 L C 0.478 177.310 176.870 -0.063 0.000 1.289 113 L CA 0.373 55.165 54.840 -0.081 0.000 0.847 113 L CB -0.314 41.688 42.059 -0.094 0.000 1.070 113 L HN 0.737 nan 8.230 nan 0.000 0.548 114 D N 0.790 121.156 120.400 -0.057 0.000 2.357 114 D HA 0.103 4.743 4.640 0.000 0.000 0.284 114 D C 0.708 176.976 176.300 -0.054 0.000 1.184 114 D CA 0.485 54.455 54.000 -0.049 0.000 0.973 114 D CB -0.606 40.170 40.800 -0.041 0.000 0.945 114 D HN 0.702 nan 8.370 nan 0.000 0.279 115 G N 0.952 109.721 108.800 -0.050 0.000 2.721 115 G HA2 0.178 4.138 3.960 0.000 0.000 0.291 115 G HA3 0.178 4.138 3.960 0.000 0.000 0.291 115 G C 0.575 175.430 174.900 -0.076 0.000 0.451 115 G CA 0.483 45.551 45.100 -0.054 0.000 1.150 115 G HN 0.235 nan 8.290 nan 0.000 0.217 116 V N 2.394 122.262 119.914 -0.078 0.000 3.262 116 V HA 0.642 4.763 4.120 0.000 0.000 0.313 116 V C 1.375 177.389 176.094 -0.133 0.000 1.070 116 V CA -1.173 61.053 62.300 -0.124 0.000 1.049 116 V CB 0.906 32.678 31.823 -0.084 0.000 1.157 116 V HN 0.519 nan 8.190 nan 0.000 0.454 117 L N 0.023 121.116 121.223 -0.217 0.000 2.563 117 L HA 0.345 4.685 4.340 0.000 0.000 0.150 117 L C -1.500 175.299 176.870 -0.119 0.000 1.484 117 L CA -0.965 53.774 54.840 -0.167 0.000 3.029 117 L CB -1.536 40.393 42.059 -0.217 0.000 2.995 117 L HN 0.471 nan 8.230 nan 0.000 0.944 118 P HA 0.006 nan 4.420 nan 0.000 0.265 118 P C -1.168 176.067 177.300 -0.109 0.000 1.187 118 P CA 0.158 63.207 63.100 -0.086 0.000 0.766 118 P CB 0.147 31.843 31.700 -0.006 0.000 0.820 119 D N 0.297 120.737 120.400 0.067 0.000 2.466 119 D HA 0.314 4.955 4.640 0.000 0.000 0.262 119 D C 1.071 177.520 176.300 0.248 0.000 1.177 119 D CA 0.014 54.094 54.000 0.133 0.000 1.035 119 D CB 0.585 41.424 40.800 0.066 0.000 1.105 119 D HN 0.508 nan 8.370 nan 0.000 0.551 120 G N -0.307 108.596 108.800 0.172 0.000 2.686 120 G HA2 -0.281 3.679 3.960 0.000 0.000 0.329 120 G HA3 -0.281 3.679 3.960 0.000 0.000 0.329 120 G C -0.081 174.831 174.900 0.021 0.000 1.187 120 G CA 1.340 46.493 45.100 0.089 0.000 0.965 120 G HN 1.208 nan 8.290 nan 0.000 0.549 121 V N -1.028 118.861 119.914 -0.043 0.000 2.516 121 V HA 0.651 4.772 4.120 0.000 0.000 0.271 121 V C 0.431 176.420 176.094 -0.174 0.000 0.992 121 V CA 0.341 62.522 62.300 -0.198 0.000 0.857 121 V CB 1.258 32.999 31.823 -0.137 0.000 1.047 121 V HN 1.219 nan 8.190 nan 0.000 0.455 122 S N 4.052 119.584 115.700 -0.281 0.000 4.175 122 S HA 0.285 4.755 4.470 0.000 0.000 0.193 122 S C 0.038 174.572 174.600 -0.110 0.000 1.373 122 S CA 0.529 58.687 58.200 -0.070 0.000 0.908 122 S CB -1.130 62.179 63.200 0.182 0.000 1.547 122 S HN 1.333 nan 8.310 nan 0.000 0.440 123 D N 0.908 121.247 120.400 -0.101 0.000 5.589 123 D HA -0.140 4.500 4.640 0.000 0.000 0.228 123 D C 0.133 176.369 176.300 -0.107 0.000 1.675 123 D CA 0.686 54.628 54.000 -0.097 0.000 1.397 123 D CB -0.971 39.763 40.800 -0.110 0.000 0.554 123 D HN 0.370 nan 8.370 nan 0.000 0.288 124 A N 3.030 125.804 122.820 -0.078 0.000 2.275 124 A HA 0.275 4.595 4.320 0.000 0.000 0.212 124 A C 2.075 179.638 177.584 -0.035 0.000 1.201 124 A CA 1.144 53.141 52.037 -0.068 0.000 0.843 124 A CB -0.264 18.704 19.000 -0.054 0.000 0.873 124 A HN 0.985 nan 8.150 nan 0.000 0.492 125 S N -0.131 115.555 115.700 -0.023 0.000 2.406 125 S HA -0.040 4.430 4.470 0.000 0.000 0.228 125 S C 1.209 175.847 174.600 0.064 0.000 1.020 125 S CA 0.457 58.663 58.200 0.010 0.000 0.965 125 S CB -0.339 62.858 63.200 -0.006 0.000 0.798 125 S HN 0.466 nan 8.310 nan 0.000 0.488 126 R N 2.573 123.139 120.500 0.110 0.000 2.537 126 R HA 0.410 4.750 4.340 0.000 0.000 0.280 126 R C 0.149 176.487 176.300 0.064 0.000 1.058 126 R CA 0.372 56.573 56.100 0.169 0.000 1.057 126 R CB 0.012 30.475 30.300 0.272 0.000 0.973 126 R HN 0.274 nan 8.270 nan 0.000 0.438 127 T N 1.034 115.631 114.554 0.071 0.000 2.893 127 T HA 0.212 4.562 4.350 0.000 0.000 0.279 127 T C 0.459 175.193 174.700 0.056 0.000 0.991 127 T CA -0.487 61.646 62.100 0.056 0.000 0.950 127 T CB 1.029 69.938 68.868 0.068 0.000 1.223 127 T HN 0.557 nan 8.240 nan 0.000 0.585 128 S N 1.248 116.987 115.700 0.064 0.000 2.954 128 S HA 0.217 4.687 4.470 0.000 0.000 0.234 128 S C 0.936 175.607 174.600 0.117 0.000 0.978 128 S CA 0.092 58.338 58.200 0.077 0.000 1.045 128 S CB -1.112 62.129 63.200 0.069 0.000 0.807 128 S HN 0.749 nan 8.310 nan 0.000 0.508 129 A N 1.318 124.232 122.820 0.156 0.000 3.065 129 A HA 0.151 4.471 4.320 0.000 0.000 0.262 129 A C 0.890 178.586 177.584 0.188 0.000 1.901 129 A CA 0.052 52.271 52.037 0.303 0.000 1.475 129 A CB -0.458 18.824 19.000 0.470 0.000 0.984 129 A HN 0.525 nan 8.150 nan 0.000 0.618 130 D N -0.467 119.997 120.400 0.106 0.000 3.051 130 D HA -0.059 4.581 4.640 0.000 0.000 0.216 130 D C 1.490 177.812 176.300 0.037 0.000 1.454 130 D CA 0.306 54.315 54.000 0.015 0.000 1.400 130 D CB -0.049 40.807 40.800 0.093 0.000 0.975 130 D HN 0.185 nan 8.370 nan 0.000 0.212 131 D N 0.175 120.637 120.400 0.102 0.000 2.280 131 D HA -0.219 4.421 4.640 0.000 0.000 0.206 131 D C 1.367 177.853 176.300 0.308 0.000 0.988 131 D CA 0.909 55.020 54.000 0.186 0.000 0.886 131 D CB 0.177 41.085 40.800 0.179 0.000 0.914 131 D HN 0.154 nan 8.370 nan 0.000 0.473 132 K N -0.190 120.372 120.400 0.270 0.000 2.026 132 K HA -0.135 4.185 4.320 0.000 0.000 0.208 132 K C 1.980 178.882 176.600 0.503 0.000 1.048 132 K CA 1.710 58.213 56.287 0.360 0.000 0.929 132 K CB -0.239 32.513 32.500 0.421 0.000 0.713 132 K HN 0.572 nan 8.250 nan 0.000 0.439 133 W N -2.271 119.166 121.300 0.230 0.000 2.060 133 W HA 0.118 4.778 4.660 0.000 0.000 0.163 133 W C 1.032 177.685 176.519 0.224 0.000 0.806 133 W CA -0.342 57.145 57.345 0.237 0.000 0.984 133 W CB -0.597 28.956 29.460 0.156 0.000 0.693 133 W HN -0.226 nan 8.180 nan 0.000 0.664 134 L N 2.516 123.242 121.223 -0.829 0.000 2.042 134 L HA -0.054 4.287 4.340 0.000 0.000 0.210 134 L C -0.416 176.396 176.870 -0.097 0.000 1.076 134 L CA 2.401 56.797 54.840 -0.740 0.000 0.749 134 L CB -1.942 39.740 42.059 -0.627 0.000 0.893 134 L HN -0.174 nan 8.230 nan 0.000 0.432 135 P HA -0.208 nan 4.420 nan 0.000 0.213 135 P C 2.065 179.283 177.300 -0.136 0.000 1.170 135 P CA 1.203 64.159 63.100 -0.241 0.000 0.898 135 P CB -0.116 31.252 31.700 -0.553 0.000 0.787 136 L N -1.960 119.182 121.223 -0.134 0.000 2.103 136 L HA -0.277 4.063 4.340 0.000 0.000 0.215 136 L C 2.486 179.534 176.870 0.298 0.000 1.080 136 L CA 1.785 56.744 54.840 0.198 0.000 0.764 136 L CB -0.672 41.738 42.059 0.585 0.000 0.890 136 L HN -0.049 nan 8.230 nan 0.000 0.435 137 Y N -0.226 120.209 120.300 0.225 0.000 2.184 137 Y HA -0.225 4.326 4.550 0.000 0.000 0.290 137 Y C 2.269 178.361 175.900 0.321 0.000 1.129 137 Y CA 1.744 60.013 58.100 0.282 0.000 1.144 137 Y CB -0.014 38.640 38.460 0.323 0.000 0.995 137 Y HN 0.099 nan 8.280 nan 0.000 0.513 138 L N -0.435 121.120 121.223 0.552 0.000 2.046 138 L HA -0.243 4.097 4.340 0.000 0.000 0.208 138 L C 2.342 179.558 176.870 0.578 0.000 1.077 138 L CA 1.180 56.395 54.840 0.626 0.000 0.747 138 L CB -0.609 41.719 42.059 0.449 0.000 0.896 138 L HN 0.306 nan 8.230 nan 0.000 0.432 139 L N -0.570 120.870 121.223 0.362 0.000 2.027 139 L HA -0.107 4.234 4.340 0.000 0.000 0.206 139 L C 2.728 179.810 176.870 0.354 0.000 1.074 139 L CA 1.308 56.335 54.840 0.311 0.000 0.745 139 L CB -1.191 40.957 42.059 0.148 0.000 0.898 139 L HN 0.305 nan 8.230 nan 0.000 0.433 140 G N 0.563 109.547 108.800 0.306 0.000 2.505 140 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 140 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 140 G C 1.571 176.609 174.900 0.230 0.000 1.145 140 G CA 1.044 46.317 45.100 0.289 0.000 0.761 140 G HN 0.299 nan 8.290 nan 0.000 0.571 141 L N -0.947 120.400 121.223 0.207 0.000 2.187 141 L HA -0.116 4.224 4.340 0.000 0.000 0.213 141 L C 2.531 179.381 176.870 -0.034 0.000 1.100 141 L CA 1.289 56.162 54.840 0.056 0.000 0.765 141 L CB -0.611 41.502 42.059 0.089 0.000 0.904 141 L HN 0.396 nan 8.230 nan 0.000 0.437 142 Y N 1.131 121.515 120.300 0.140 0.000 2.165 142 Y HA -0.350 4.200 4.550 0.000 0.000 0.286 142 Y C 2.977 178.895 175.900 0.029 0.000 1.155 142 Y CA 1.716 59.906 58.100 0.150 0.000 1.164 142 Y CB -0.026 38.537 38.460 0.172 0.000 0.978 142 Y HN 0.044 nan 8.280 nan 0.000 0.513 143 R N -0.095 120.365 120.500 -0.067 0.000 2.066 143 R HA -0.135 4.205 4.340 0.000 0.000 0.232 143 R C 1.898 178.134 176.300 -0.106 0.000 1.131 143 R CA 1.896 57.899 56.100 -0.162 0.000 0.955 143 R CB -0.463 29.836 30.300 -0.002 0.000 0.851 143 R HN 0.336 nan 8.270 nan 0.000 0.432 144 V N 0.267 120.168 119.914 -0.021 0.000 2.594 144 V HA -0.087 4.033 4.120 0.000 0.000 0.253 144 V C 2.290 178.351 176.094 -0.054 0.000 1.069 144 V CA 1.762 64.086 62.300 0.040 0.000 1.082 144 V CB -0.799 31.113 31.823 0.147 0.000 0.680 144 V HN 0.616 nan 8.190 nan 0.000 0.469 145 G N -0.376 108.290 108.800 -0.222 0.000 2.448 145 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 145 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 145 G C 1.747 176.553 174.900 -0.156 0.000 1.135 145 G CA 0.140 45.086 45.100 -0.256 0.000 0.784 145 G HN 0.394 nan 8.290 nan 0.000 0.543 146 R N -0.289 120.101 120.500 -0.183 0.000 2.189 146 R HA 0.006 4.346 4.340 0.000 0.000 0.223 146 R C 1.003 177.252 176.300 -0.083 0.000 1.092 146 R CA 0.847 56.854 56.100 -0.156 0.000 0.989 146 R CB -0.110 30.043 30.300 -0.246 0.000 0.876 146 R HN 0.321 nan 8.270 nan 0.000 0.457 147 T N -1.108 113.414 114.554 -0.055 0.000 2.867 147 T HA 0.124 4.475 4.350 0.000 0.000 0.282 147 T C 0.739 175.423 174.700 -0.026 0.000 1.000 147 T CA -0.530 61.563 62.100 -0.011 0.000 1.042 147 T CB 2.085 70.978 68.868 0.041 0.000 0.973 147 T HN 0.075 nan 8.240 nan 0.000 0.465 148 Q N 2.052 121.842 119.800 -0.016 0.000 2.339 148 Q HA 0.144 4.484 4.340 0.000 0.000 0.205 148 Q C 0.767 176.773 176.000 0.010 0.000 0.925 148 Q CA 0.419 56.198 55.803 -0.040 0.000 0.898 148 Q CB 0.175 28.901 28.738 -0.020 0.000 1.013 148 Q HN 0.687 nan 8.270 nan 0.000 0.504 149 M N -0.077 119.571 119.600 0.081 0.000 2.288 149 M HA 0.260 4.741 4.480 0.000 0.000 0.334 149 M C -2.161 174.295 176.300 0.260 0.000 1.150 149 M CA -2.154 53.222 55.300 0.127 0.000 1.118 149 M CB -0.728 31.921 32.600 0.081 0.000 1.501 149 M HN -0.286 nan 8.290 nan 0.000 0.462 150 P HA -0.193 nan 4.420 nan 0.000 0.223 150 P C 1.117 178.440 177.300 0.039 0.000 1.140 150 P CA 1.272 64.473 63.100 0.169 0.000 0.783 150 P CB -0.194 31.551 31.700 0.075 0.000 0.759 151 E N -0.576 119.675 120.200 0.084 0.000 2.401 151 E HA -0.197 4.153 4.350 0.000 0.000 0.199 151 E C 1.590 178.225 176.600 0.059 0.000 1.023 151 E CA 0.635 57.061 56.400 0.044 0.000 0.859 151 E CB -0.256 29.475 29.700 0.052 0.000 0.780 151 E HN 0.404 nan 8.360 nan 0.000 0.523 152 Y N -0.102 120.214 120.300 0.026 0.000 2.109 152 Y HA -0.053 4.497 4.550 0.000 0.000 0.285 152 Y C 2.178 178.110 175.900 0.053 0.000 1.131 152 Y CA 1.239 59.361 58.100 0.038 0.000 1.121 152 Y CB -0.766 37.718 38.460 0.041 0.000 0.987 152 Y HN -0.168 nan 8.280 nan 0.000 0.495 153 R N 0.578 120.520 120.500 -0.930 0.000 2.357 153 R HA -0.050 4.291 4.340 0.000 0.000 0.202 153 R C 1.754 177.907 176.300 -0.246 0.000 1.047 153 R CA 0.637 56.368 56.100 -0.616 0.000 1.034 153 R CB -0.189 29.651 30.300 -0.767 0.000 0.875 153 R HN 0.284 nan 8.270 nan 0.000 0.473 154 K N 0.547 120.852 120.400 -0.159 0.000 2.005 154 K HA -0.006 4.315 4.320 0.000 0.000 0.206 154 K C 1.296 177.903 176.600 0.010 0.000 1.044 154 K CA 1.553 57.807 56.287 -0.055 0.000 0.942 154 K CB 0.132 32.616 32.500 -0.025 0.000 0.727 154 K HN 0.007 nan 8.250 nan 0.000 0.439 155 K N 0.425 120.856 120.400 0.052 0.000 2.209 155 K HA -0.110 4.210 4.320 0.000 0.000 0.204 155 K C 2.107 178.797 176.600 0.149 0.000 1.048 155 K CA 0.988 57.353 56.287 0.130 0.000 0.940 155 K CB -0.136 32.447 32.500 0.139 0.000 0.729 155 K HN 0.109 nan 8.250 nan 0.000 0.451 156 L N 0.660 121.934 121.223 0.086 0.000 2.044 156 L HA -0.128 4.212 4.340 0.000 0.000 0.205 156 L C 2.434 179.330 176.870 0.042 0.000 1.075 156 L CA 1.070 55.957 54.840 0.078 0.000 0.747 156 L CB -0.089 42.018 42.059 0.079 0.000 0.903 156 L HN 0.227 nan 8.230 nan 0.000 0.435 157 M N -0.357 119.249 119.600 0.011 0.000 2.082 157 M HA -0.309 4.171 4.480 0.000 0.000 0.258 157 M C 1.733 178.045 176.300 0.021 0.000 1.071 157 M CA 2.462 57.765 55.300 0.006 0.000 1.103 157 M CB -0.822 31.768 32.600 -0.016 0.000 1.307 157 M HN 0.282 nan 8.290 nan 0.000 0.409 158 D N 0.106 120.533 120.400 0.044 0.000 2.092 158 D HA -0.133 4.508 4.640 0.000 0.000 0.193 158 D C 1.728 178.031 176.300 0.004 0.000 0.994 158 D CA 1.634 55.676 54.000 0.070 0.000 0.828 158 D CB -0.452 40.435 40.800 0.146 0.000 0.963 158 D HN 0.501 nan 8.370 nan 0.000 0.450 159 G N 0.008 108.807 108.800 -0.001 0.000 3.094 159 G HA2 0.124 4.085 3.960 0.000 0.000 0.208 159 G HA3 0.124 4.085 3.960 0.000 0.000 0.208 159 G C 0.890 175.626 174.900 -0.273 0.000 1.189 159 G CA 0.250 45.132 45.100 -0.362 0.000 0.856 159 G HN 0.283 nan 8.290 nan 0.000 0.510 160 L N -2.825 118.338 121.223 -0.100 0.000 2.966 160 L HA 0.347 4.687 4.340 0.000 0.000 0.262 160 L C 1.751 178.635 176.870 0.024 0.000 1.165 160 L CA 0.961 55.810 54.840 0.016 0.000 0.978 160 L CB -0.107 42.020 42.059 0.114 0.000 1.337 160 L HN -0.034 nan 8.230 nan 0.000 0.563 161 T N -4.445 110.095 114.554 -0.024 0.000 3.100 161 T HA 0.149 4.500 4.350 0.000 0.000 0.253 161 T C 1.227 175.920 174.700 -0.010 0.000 1.118 161 T CA 0.566 62.662 62.100 -0.006 0.000 1.058 161 T CB -0.634 68.235 68.868 0.001 0.000 0.953 161 T HN 0.456 nan 8.240 nan 0.000 0.515 162 N N 1.039 119.714 118.700 -0.043 0.000 2.422 162 N HA 0.011 4.751 4.740 0.000 0.000 0.181 162 N C 1.428 176.978 175.510 0.068 0.000 1.080 162 N CA 0.437 53.480 53.050 -0.011 0.000 0.893 162 N CB 0.133 38.563 38.487 -0.095 0.000 0.973 162 N HN 0.417 nan 8.380 nan 0.000 0.456 163 Q N 0.537 120.395 119.800 0.096 0.000 2.204 163 Q HA 0.127 4.468 4.340 0.000 0.000 0.198 163 Q C 2.230 178.236 176.000 0.011 0.000 0.946 163 Q CA 0.505 56.404 55.803 0.159 0.000 0.859 163 Q CB -0.541 28.364 28.738 0.279 0.000 0.946 163 Q HN 0.266 nan 8.270 nan 0.000 0.474 164 C N 1.452 120.740 119.300 -0.021 0.000 2.385 164 C HA -0.181 4.279 4.460 0.000 0.000 0.275 164 C C 1.355 176.324 174.990 -0.035 0.000 1.199 164 C CA 0.311 59.296 59.018 -0.055 0.000 1.782 164 C CB -0.905 26.819 27.740 -0.027 0.000 2.068 164 C HN 0.403 nan 8.230 nan 0.000 0.471 165 K N 0.721 121.122 120.400 0.002 0.000 2.466 165 K HA 0.032 4.352 4.320 0.000 0.000 0.278 165 K C 0.452 177.067 176.600 0.025 0.000 1.048 165 K CA 0.320 56.617 56.287 0.016 0.000 1.088 165 K CB -0.004 32.517 32.500 0.035 0.000 0.884 165 K HN 0.434 nan 8.250 nan 0.000 0.478 166 M N 4.266 123.874 119.600 0.013 0.000 2.169 166 M HA -0.325 4.156 4.480 0.000 0.000 0.196 166 M C -0.295 176.027 176.300 0.038 0.000 0.355 166 M CA 0.736 56.050 55.300 0.023 0.000 0.396 166 M CB -1.700 30.919 32.600 0.031 0.000 1.125 166 M HN 0.731 nan 8.290 nan 0.000 0.939 167 I N -3.380 117.182 120.570 -0.013 0.000 3.153 167 I HA -0.028 4.142 4.170 0.000 0.000 0.261 167 I C 0.772 176.769 176.117 -0.200 0.000 1.009 167 I CA -0.047 61.203 61.300 -0.083 0.000 1.569 167 I CB 0.037 37.979 38.000 -0.096 0.000 2.102 167 I HN 0.446 nan 8.210 nan 0.000 0.330 168 N N 1.707 120.280 118.700 -0.210 0.000 3.101 168 N HA -0.077 4.663 4.740 0.000 0.000 0.240 168 N C -0.856 174.507 175.510 -0.244 0.000 1.046 168 N CA 0.982 53.923 53.050 -0.181 0.000 0.894 168 N CB -0.547 37.871 38.487 -0.116 0.000 1.107 168 N HN 0.705 nan 8.380 nan 0.000 0.542 169 E N -0.114 119.846 120.200 -0.401 0.000 2.458 169 E HA 0.443 4.793 4.350 0.000 0.000 0.278 169 E C -0.308 176.100 176.600 -0.321 0.000 1.004 169 E CA -0.706 55.455 56.400 -0.397 0.000 0.823 169 E CB 1.112 30.526 29.700 -0.476 0.000 1.396 169 E HN 0.067 nan 8.360 nan 0.000 0.463 170 Q N 0.233 119.939 119.800 -0.157 0.000 3.184 170 Q HA 0.399 4.739 4.340 0.000 0.000 0.236 170 Q C 0.391 176.509 176.000 0.197 0.000 1.038 170 Q CA -0.892 54.949 55.803 0.064 0.000 0.857 170 Q CB -0.159 28.638 28.738 0.099 0.000 1.957 170 Q HN 0.588 nan 8.270 nan 0.000 0.453 171 F N 0.571 120.605 119.950 0.141 0.000 2.587 171 F HA 0.100 4.627 4.527 0.000 0.000 0.327 171 F C 0.625 176.510 175.800 0.141 0.000 1.232 171 F CA 0.576 58.696 58.000 0.200 0.000 1.353 171 F CB 0.660 39.741 39.000 0.135 0.000 1.156 171 F HN 0.609 nan 8.300 nan 0.000 0.599 172 E N 0.679 120.367 120.200 -0.853 0.000 3.001 172 E HA 0.220 4.570 4.350 0.000 0.000 0.211 172 E C -1.905 174.242 176.600 -0.755 0.000 1.026 172 E CA -0.012 55.911 56.400 -0.795 0.000 1.614 172 E CB -0.297 29.230 29.700 -0.288 0.000 1.672 172 E HN 0.490 nan 8.360 nan 0.000 0.869 173 P HA 0.047 nan 4.420 nan 0.000 0.219 173 P C 0.386 177.798 177.300 0.188 0.000 1.231 173 P CA 0.768 63.849 63.100 -0.032 0.000 0.673 173 P CB 0.597 32.254 31.700 -0.072 0.000 0.768 174 L N -4.739 116.671 121.223 0.310 0.000 1.330 174 L HA 0.043 4.383 4.340 0.000 0.000 0.038 174 L C -0.097 176.842 176.870 0.115 0.000 1.656 174 L CA -0.159 54.823 54.840 0.237 0.000 1.034 174 L CB -0.718 41.411 42.059 0.117 0.000 1.964 174 L HN -0.027 nan 8.230 nan 0.000 0.408 175 V N 2.488 122.433 119.914 0.052 0.000 2.963 175 V HA 0.333 4.454 4.120 0.000 0.000 0.306 175 V C -2.047 174.076 176.094 0.049 0.000 1.077 175 V CA -0.833 61.489 62.300 0.036 0.000 1.124 175 V CB 0.526 32.359 31.823 0.016 0.000 0.987 175 V HN 0.184 nan 8.190 nan 0.000 0.487 176 P HA 0.199 nan 4.420 nan 0.000 0.274 176 P C 0.519 177.845 177.300 0.044 0.000 1.264 176 P CA -0.140 63.038 63.100 0.130 0.000 0.795 176 P CB 0.551 32.302 31.700 0.085 0.000 1.064 177 E N 0.048 120.198 120.200 -0.084 0.000 2.068 177 E HA 0.055 4.405 4.350 0.000 0.000 0.201 177 E C 0.993 177.501 176.600 -0.154 0.000 0.947 177 E CA 0.863 57.143 56.400 -0.199 0.000 0.909 177 E CB -0.716 28.509 29.700 -0.793 0.000 1.015 177 E HN 0.670 nan 8.360 nan 0.000 0.484 178 G N 2.352 111.014 108.800 -0.230 0.000 2.361 178 G HA2 -0.364 3.596 3.960 0.000 0.000 0.294 178 G HA3 -0.364 3.596 3.960 0.000 0.000 0.294 178 G C -0.236 174.619 174.900 -0.075 0.000 1.004 178 G CA 1.195 46.219 45.100 -0.126 0.000 0.870 178 G HN 0.368 nan 8.290 nan 0.000 0.510 179 R N -1.123 119.329 120.500 -0.081 0.000 2.127 179 R HA -0.157 4.183 4.340 0.000 0.000 0.352 179 R C 0.638 176.944 176.300 0.009 0.000 1.151 179 R CA 1.290 57.373 56.100 -0.027 0.000 0.994 179 R CB -0.896 29.393 30.300 -0.018 0.000 2.901 179 R HN 0.833 nan 8.270 nan 0.000 0.493 180 D N 1.138 121.562 120.400 0.040 0.000 1.356 180 D HA -0.102 4.538 4.640 0.000 0.000 0.782 180 D C 0.800 177.145 176.300 0.075 0.000 0.612 180 D CA 0.540 54.570 54.000 0.051 0.000 1.278 180 D CB -0.561 40.255 40.800 0.026 0.000 1.260 180 D HN 0.207 nan 8.370 nan 0.000 0.451 181 I N 1.808 122.436 120.570 0.097 0.000 2.546 181 I HA 0.159 4.329 4.170 0.000 0.000 0.255 181 I C 1.563 177.709 176.117 0.048 0.000 1.163 181 I CA 1.356 62.669 61.300 0.021 0.000 1.457 181 I CB -0.652 37.255 38.000 -0.155 0.000 1.092 181 I HN 0.408 nan 8.210 nan 0.000 0.434 182 F N -2.967 116.780 119.950 -0.339 0.000 2.790 182 F HA 0.249 4.776 4.527 0.001 0.000 0.300 182 F C -0.050 175.332 175.800 -0.696 0.000 1.154 182 F CA -0.450 57.011 58.000 -0.897 0.000 0.828 182 F CB -0.872 37.209 39.000 -1.531 0.000 1.648 182 F HN -0.172 nan 8.300 nan 0.000 0.473 183 D N 1.112 121.445 120.400 -0.111 0.000 2.338 183 D HA 0.062 4.702 4.640 0.000 0.000 0.208 183 D C 2.241 178.584 176.300 0.071 0.000 0.997 183 D CA 0.863 54.796 54.000 -0.111 0.000 0.880 183 D CB 0.351 41.122 40.800 -0.048 0.000 0.980 183 D HN 0.284 nan 8.370 nan 0.000 0.509 184 V N 0.675 120.670 119.914 0.135 0.000 2.546 184 V HA -0.238 3.883 4.120 0.000 0.000 0.254 184 V C 1.926 178.200 176.094 0.300 0.000 1.076 184 V CA 1.052 63.469 62.300 0.197 0.000 1.087 184 V CB -0.693 31.248 31.823 0.198 0.000 0.674 184 V HN 0.226 nan 8.190 nan 0.000 0.470 185 W N 1.158 122.459 121.300 0.002 0.000 2.304 185 W HA -0.163 4.497 4.660 0.000 0.000 0.315 185 W C 2.596 179.207 176.519 0.153 0.000 1.233 185 W CA 1.500 58.786 57.345 -0.100 0.000 1.261 185 W CB -1.603 27.677 29.460 -0.300 0.000 1.150 185 W HN 0.333 nan 8.180 nan 0.000 0.494 186 G N -0.807 108.293 108.800 0.500 0.000 2.479 186 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 186 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 186 G C 1.362 176.435 174.900 0.288 0.000 1.115 186 G CA 1.256 46.642 45.100 0.477 0.000 0.757 186 G HN 0.375 nan 8.290 nan 0.000 0.560 187 N N -0.289 118.545 118.700 0.224 0.000 2.412 187 N HA 0.041 4.782 4.740 0.000 0.000 0.184 187 N C -0.080 175.502 175.510 0.120 0.000 1.101 187 N CA -0.131 53.007 53.050 0.146 0.000 0.881 187 N CB 0.142 38.699 38.487 0.116 0.000 0.969 187 N HN 0.167 nan 8.380 nan 0.000 0.459 188 D N -0.710 119.775 120.400 0.142 0.000 2.374 188 D HA 0.037 4.677 4.640 0.000 0.000 0.240 188 D C 1.037 177.399 176.300 0.103 0.000 1.229 188 D CA -0.039 54.022 54.000 0.101 0.000 0.895 188 D CB 0.592 41.431 40.800 0.065 0.000 1.046 188 D HN 0.037 nan 8.370 nan 0.000 0.498 189 S N 3.804 119.551 115.700 0.078 0.000 2.444 189 S HA -0.259 4.211 4.470 0.000 0.000 0.244 189 S C 1.480 176.119 174.600 0.065 0.000 1.025 189 S CA 1.520 59.760 58.200 0.067 0.000 0.995 189 S CB -0.134 63.112 63.200 0.076 0.000 0.781 189 S HN 0.527 nan 8.310 nan 0.000 0.496 190 N N -0.807 117.944 118.700 0.084 0.000 2.415 190 N HA 0.096 4.836 4.740 0.000 0.000 0.174 190 N C 1.269 176.828 175.510 0.081 0.000 1.048 190 N CA 0.730 53.828 53.050 0.081 0.000 0.895 190 N CB -0.487 38.060 38.487 0.099 0.000 1.036 190 N HN 0.674 nan 8.380 nan 0.000 0.449 191 Y N 2.258 122.516 120.300 -0.071 0.000 2.114 191 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 191 Y C 2.706 178.499 175.900 -0.179 0.000 1.143 191 Y CA 2.221 60.245 58.100 -0.128 0.000 1.135 191 Y CB -0.317 38.053 38.460 -0.151 0.000 0.980 191 Y HN 0.116 nan 8.280 nan 0.000 0.499 192 T N -1.414 112.962 114.554 -0.296 0.000 2.684 192 T HA -0.253 4.097 4.350 0.000 0.000 0.267 192 T C 1.651 176.153 174.700 -0.330 0.000 1.036 192 T CA 1.914 63.737 62.100 -0.461 0.000 1.148 192 T CB -0.541 68.174 68.868 -0.255 0.000 0.863 192 T HN 0.356 nan 8.240 nan 0.000 0.436 193 K N 0.615 120.943 120.400 -0.120 0.000 2.211 193 K HA 0.074 4.395 4.320 0.000 0.000 0.204 193 K C 2.210 178.823 176.600 0.022 0.000 1.047 193 K CA 1.352 57.670 56.287 0.052 0.000 0.935 193 K CB -0.339 32.220 32.500 0.097 0.000 0.728 193 K HN 0.478 nan 8.250 nan 0.000 0.452 194 I N -0.222 120.291 120.570 -0.095 0.000 2.339 194 I HA -0.185 3.986 4.170 0.000 0.000 0.245 194 I C 2.301 178.259 176.117 -0.265 0.000 1.096 194 I CA 0.500 61.743 61.300 -0.095 0.000 1.408 194 I CB -0.127 37.876 38.000 0.005 0.000 1.092 194 I HN -0.037 nan 8.210 nan 0.000 0.423 195 V N 1.097 120.762 119.914 -0.415 0.000 2.407 195 V HA -0.239 3.881 4.120 0.000 0.000 0.248 195 V C 2.556 178.429 176.094 -0.368 0.000 1.055 195 V CA 2.072 64.124 62.300 -0.413 0.000 1.049 195 V CB -0.269 31.166 31.823 -0.648 0.000 0.662 195 V HN 0.403 nan 8.190 nan 0.000 0.455 196 A N 0.076 122.599 122.820 -0.494 0.000 1.873 196 A HA 0.007 4.327 4.320 0.000 0.000 0.215 196 A C 2.438 179.586 177.584 -0.727 0.000 1.186 196 A CA 2.031 53.573 52.037 -0.826 0.000 0.616 196 A CB -1.081 17.061 19.000 -1.430 0.000 0.823 196 A HN 0.886 nan 8.150 nan 0.000 0.442 197 A N -0.735 121.940 122.820 -0.242 0.000 2.015 197 A HA 0.100 4.420 4.320 0.000 0.000 0.219 197 A C 2.158 179.590 177.584 -0.253 0.000 1.163 197 A CA 1.606 53.604 52.037 -0.064 0.000 0.646 197 A CB -0.627 18.296 19.000 -0.128 0.000 0.806 197 A HN 0.343 nan 8.150 nan 0.000 0.448 198 V N 0.050 119.775 119.914 -0.315 0.000 2.323 198 V HA -0.196 3.925 4.120 0.000 0.000 0.244 198 V C 2.308 178.355 176.094 -0.078 0.000 1.041 198 V CA 2.267 64.397 62.300 -0.283 0.000 1.025 198 V CB -0.670 31.043 31.823 -0.183 0.000 0.656 198 V HN 0.647 nan 8.190 nan 0.000 0.451 199 D N -0.215 120.158 120.400 -0.045 0.000 2.097 199 D HA -0.249 4.391 4.640 0.000 0.000 0.195 199 D C 2.184 178.574 176.300 0.150 0.000 0.989 199 D CA 1.926 55.991 54.000 0.107 0.000 0.827 199 D CB -0.171 40.683 40.800 0.089 0.000 0.966 199 D HN 0.347 nan 8.370 nan 0.000 0.456 200 M N -1.004 118.533 119.600 -0.104 0.000 2.159 200 M HA -0.139 4.341 4.480 0.000 0.000 0.263 200 M C 1.845 178.364 176.300 0.364 0.000 1.063 200 M CA 1.296 56.664 55.300 0.113 0.000 1.110 200 M CB -0.251 32.313 32.600 -0.060 0.000 1.374 200 M HN 0.153 nan 8.290 nan 0.000 0.411 201 F N 0.198 120.201 119.950 0.088 0.000 2.113 201 F HA -0.129 4.398 4.527 0.000 0.000 0.297 201 F C 1.290 177.245 175.800 0.258 0.000 1.103 201 F CA 1.740 59.818 58.000 0.131 0.000 1.248 201 F CB -0.273 38.548 39.000 -0.298 0.000 0.999 201 F HN 0.090 nan 8.300 nan 0.000 0.475 202 F N -1.480 118.688 119.950 0.363 0.000 2.797 202 F HA -0.013 4.514 4.527 0.000 0.000 0.302 202 F C 2.011 177.917 175.800 0.177 0.000 1.130 202 F CA 0.185 58.332 58.000 0.245 0.000 1.387 202 F CB -0.315 38.854 39.000 0.282 0.000 1.107 202 F HN 0.115 nan 8.300 nan 0.000 0.577 203 H N 0.224 119.445 119.070 0.253 0.000 2.403 203 H HA -0.125 4.432 4.556 0.000 0.000 0.298 203 H C 2.163 177.471 175.328 -0.032 0.000 1.059 203 H CA 1.562 57.694 56.048 0.140 0.000 1.363 203 H CB 0.129 30.000 29.762 0.181 0.000 1.410 203 H HN 0.170 nan 8.280 nan 0.000 0.528 204 M N -0.310 119.205 119.600 -0.142 0.000 2.156 204 M HA 0.032 4.512 4.480 0.000 0.000 0.264 204 M C -0.058 175.795 176.300 -0.744 0.000 1.067 204 M CA 1.520 56.423 55.300 -0.661 0.000 1.131 204 M CB -0.100 31.797 32.600 -1.173 0.000 1.368 204 M HN 0.145 nan 8.290 nan 0.000 0.416 205 F N 0.723 120.530 119.950 -0.239 0.000 2.578 205 F HA 0.355 4.882 4.527 0.000 0.000 0.314 205 F C 1.001 176.795 175.800 -0.011 0.000 1.225 205 F CA -0.500 57.423 58.000 -0.128 0.000 1.215 205 F CB -0.495 38.437 39.000 -0.113 0.000 1.448 205 F HN 0.043 nan 8.300 nan 0.000 0.548 206 K N -0.009 120.403 120.400 0.020 0.000 2.293 206 K HA -0.245 4.075 4.320 0.000 0.000 0.204 206 K C 1.795 178.416 176.600 0.035 0.000 1.045 206 K CA 1.287 57.584 56.287 0.015 0.000 0.933 206 K CB 0.025 32.477 32.500 -0.079 0.000 0.736 206 K HN 0.173 nan 8.250 nan 0.000 0.463 207 K N -0.118 120.322 120.400 0.067 0.000 2.379 207 K HA 0.026 4.346 4.320 0.000 0.000 0.194 207 K C 0.421 177.042 176.600 0.034 0.000 1.031 207 K CA 0.045 56.354 56.287 0.036 0.000 1.037 207 K CB 0.085 32.603 32.500 0.030 0.000 0.824 207 K HN 0.169 nan 8.250 nan 0.000 0.516 208 H N 0.917 119.974 119.070 -0.021 0.000 2.895 208 H HA -0.073 4.483 4.556 0.000 0.000 0.371 208 H C 0.912 176.136 175.328 -0.175 0.000 1.219 208 H CA 1.421 57.424 56.048 -0.075 0.000 1.431 208 H CB 1.050 30.783 29.762 -0.048 0.000 1.414 208 H HN 0.365 nan 8.280 nan 0.000 0.617 209 E N 1.142 121.063 120.200 -0.465 0.000 2.107 209 E HA -0.087 4.263 4.350 0.000 0.000 0.191 209 E C 1.399 177.886 176.600 -0.188 0.000 0.982 209 E CA 1.063 57.304 56.400 -0.264 0.000 0.809 209 E CB -0.232 29.300 29.700 -0.280 0.000 0.756 209 E HN 0.337 nan 8.360 nan 0.000 0.459 210 C N 1.184 120.487 119.300 0.005 0.000 2.625 210 C HA 0.458 4.918 4.460 0.000 0.000 0.285 210 C C 2.240 176.605 174.990 -1.040 0.000 1.279 210 C CA 0.078 58.798 59.018 -0.497 0.000 1.698 210 C CB -1.162 26.417 27.740 -0.268 0.000 1.821 210 C HN 0.589 nan 8.230 nan 0.000 0.600 211 A N 1.421 123.733 122.820 -0.848 0.000 2.121 211 A HA -0.113 4.207 4.320 0.000 0.000 0.218 211 A C 2.272 179.603 177.584 -0.421 0.000 1.154 211 A CA 1.805 53.255 52.037 -0.979 0.000 0.679 211 A CB -0.509 18.242 19.000 -0.414 0.000 0.795 211 A HN 0.701 nan 8.150 nan 0.000 0.458 212 S N -0.433 115.065 115.700 -0.337 0.000 2.420 212 S HA -0.218 4.252 4.470 0.000 0.000 0.237 212 S C 1.693 176.372 174.600 0.131 0.000 1.023 212 S CA 1.323 59.471 58.200 -0.086 0.000 0.991 212 S CB -1.141 62.003 63.200 -0.094 0.000 0.792 212 S HN 0.582 nan 8.310 nan 0.000 0.488 213 F N 2.151 122.172 119.950 0.119 0.000 2.192 213 F HA -0.076 4.451 4.527 0.000 0.000 0.301 213 F C 2.714 178.686 175.800 0.285 0.000 1.079 213 F CA 0.748 58.893 58.000 0.241 0.000 1.303 213 F CB -0.296 38.906 39.000 0.337 0.000 1.024 213 F HN 0.167 nan 8.300 nan 0.000 0.494 214 R N -0.270 120.502 120.500 0.454 0.000 2.397 214 R HA -0.210 4.130 4.340 0.000 0.000 0.213 214 R C 1.639 178.112 176.300 0.288 0.000 1.102 214 R CA 0.672 56.989 56.100 0.361 0.000 1.040 214 R CB -0.889 29.600 30.300 0.315 0.000 0.844 214 R HN 0.453 nan 8.270 nan 0.000 0.478 215 Y N 0.665 121.098 120.300 0.222 0.000 2.081 215 Y HA -0.263 4.288 4.550 0.000 0.000 0.280 215 Y C 2.186 178.178 175.900 0.153 0.000 1.163 215 Y CA 2.102 60.304 58.100 0.170 0.000 1.135 215 Y CB -0.229 38.333 38.460 0.169 0.000 0.970 215 Y HN 0.049 nan 8.280 nan 0.000 0.498 216 G N -2.989 106.034 108.800 0.371 0.000 3.044 216 G HA2 -0.033 3.928 3.960 0.000 0.000 0.223 216 G HA3 -0.033 3.928 3.960 0.000 0.000 0.223 216 G C 1.333 176.375 174.900 0.236 0.000 1.123 216 G CA 0.533 45.791 45.100 0.263 0.000 0.765 216 G HN 0.350 nan 8.290 nan 0.000 0.546 217 T N 0.603 115.304 114.554 0.245 0.000 3.088 217 T HA 0.151 4.501 4.350 0.000 0.000 0.259 217 T C 2.012 176.829 174.700 0.195 0.000 1.122 217 T CA 0.179 62.410 62.100 0.218 0.000 1.095 217 T CB -0.113 68.882 68.868 0.212 0.000 0.930 217 T HN 0.297 nan 8.240 nan 0.000 0.508 218 I N 1.262 121.924 120.570 0.153 0.000 2.277 218 I HA -0.047 4.123 4.170 0.000 0.000 0.243 218 I C 2.074 178.250 176.117 0.098 0.000 1.094 218 I CA 1.024 62.399 61.300 0.126 0.000 1.393 218 I CB -0.003 38.041 38.000 0.074 0.000 1.078 218 I HN 0.131 nan 8.210 nan 0.000 0.417 219 V N -1.441 118.500 119.914 0.045 0.000 3.488 219 V HA -0.104 4.016 4.120 0.000 0.000 0.273 219 V C 2.006 178.133 176.094 0.055 0.000 1.209 219 V CA 1.562 63.866 62.300 0.007 0.000 1.179 219 V CB -0.964 30.809 31.823 -0.083 0.000 0.842 219 V HN 0.424 nan 8.190 nan 0.000 0.515 220 S N 0.702 116.496 115.700 0.156 0.000 2.406 220 S HA 0.005 4.476 4.470 0.000 0.000 0.224 220 S C 1.445 176.100 174.600 0.090 0.000 1.030 220 S CA 0.156 58.480 58.200 0.208 0.000 0.958 220 S CB -0.319 63.022 63.200 0.235 0.000 0.811 220 S HN 0.810 nan 8.310 nan 0.000 0.489 221 R N 0.093 120.613 120.500 0.033 0.000 2.458 221 R HA 0.068 4.408 4.340 0.000 0.000 0.303 221 R C -0.762 175.410 176.300 -0.214 0.000 1.013 221 R CA 0.384 56.250 56.100 -0.389 0.000 1.026 221 R CB -0.744 29.374 30.300 -0.304 0.000 0.948 221 R HN 0.436 nan 8.270 nan 0.000 0.417 222 F N 1.111 120.888 119.950 -0.289 0.000 3.058 222 F HA -0.288 4.239 4.527 0.000 0.000 0.295 222 F C 0.395 176.151 175.800 -0.073 0.000 0.875 222 F CA 0.788 58.692 58.000 -0.160 0.000 1.150 222 F CB -0.940 37.983 39.000 -0.129 0.000 1.175 222 F HN 0.602 nan 8.300 nan 0.000 0.599 223 K N 1.310 121.735 120.400 0.041 0.000 2.401 223 K HA 0.102 4.422 4.320 0.000 0.000 0.278 223 K C 0.694 177.336 176.600 0.070 0.000 1.018 223 K CA 0.401 56.721 56.287 0.055 0.000 0.981 223 K CB 0.407 32.934 32.500 0.047 0.000 0.933 223 K HN 0.243 nan 8.250 nan 0.000 0.477 224 D N 1.953 122.391 120.400 0.064 0.000 2.837 224 D HA -0.189 4.451 4.640 0.000 0.000 0.230 224 D C -0.479 175.884 176.300 0.105 0.000 1.152 224 D CA 0.769 54.805 54.000 0.060 0.000 0.736 224 D CB -1.668 39.154 40.800 0.037 0.000 1.084 224 D HN 0.450 nan 8.370 nan 0.000 0.429 225 C N -0.359 119.026 119.300 0.140 0.000 2.969 225 C HA 0.595 5.055 4.460 0.000 0.000 0.260 225 C C 2.211 177.289 174.990 0.147 0.000 1.618 225 C CA -0.054 59.083 59.018 0.199 0.000 1.774 225 C CB -0.610 27.304 27.740 0.290 0.000 3.063 225 C HN 0.584 nan 8.230 nan 0.000 0.506 226 A N 1.823 124.718 122.820 0.126 0.000 1.849 226 A HA -0.032 4.288 4.320 0.000 0.000 0.216 226 A C 2.429 180.151 177.584 0.230 0.000 1.225 226 A CA 2.523 54.650 52.037 0.149 0.000 0.653 226 A CB -1.364 17.717 19.000 0.136 0.000 0.844 226 A HN 0.767 nan 8.150 nan 0.000 0.453 227 A N -0.539 122.463 122.820 0.304 0.000 1.900 227 A HA -0.274 4.046 4.320 0.000 0.000 0.225 227 A C 1.977 179.787 177.584 0.378 0.000 1.414 227 A CA 2.237 54.543 52.037 0.449 0.000 0.702 227 A CB -1.108 18.099 19.000 0.344 0.000 0.845 227 A HN 1.206 nan 8.150 nan 0.000 0.478 228 L N -1.412 119.945 121.223 0.224 0.000 2.834 228 L HA 0.162 4.502 4.340 0.000 0.000 0.252 228 L C 1.271 178.216 176.870 0.125 0.000 1.152 228 L CA 1.797 56.734 54.840 0.162 0.000 0.898 228 L CB -0.981 41.131 42.059 0.088 0.000 1.078 228 L HN 0.543 nan 8.230 nan 0.000 0.439 229 A N -1.368 121.555 122.820 0.171 0.000 2.533 229 A HA 0.027 4.347 4.320 0.000 0.000 0.180 229 A C 1.802 179.476 177.584 0.150 0.000 1.566 229 A CA 0.567 52.637 52.037 0.055 0.000 1.153 229 A CB -0.243 18.693 19.000 -0.107 0.000 1.462 229 A HN 0.432 nan 8.150 nan 0.000 0.523 230 T N -2.290 112.425 114.554 0.268 0.000 2.915 230 T HA -0.107 4.243 4.350 0.000 0.000 0.269 230 T C 1.635 176.539 174.700 0.340 0.000 1.071 230 T CA 1.734 63.996 62.100 0.270 0.000 1.132 230 T CB -0.521 68.487 68.868 0.233 0.000 0.878 230 T HN 0.389 nan 8.240 nan 0.000 0.479 231 F N 2.595 122.750 119.950 0.342 0.000 2.146 231 F HA 0.253 4.780 4.527 0.000 0.000 0.298 231 F C 2.330 178.249 175.800 0.198 0.000 1.096 231 F CA 0.882 59.124 58.000 0.404 0.000 1.275 231 F CB -0.930 38.344 39.000 0.457 0.000 1.008 231 F HN 0.259 nan 8.300 nan 0.000 0.480 232 G N -1.853 106.883 108.800 -0.106 0.000 2.484 232 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 232 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 232 G C 1.409 176.240 174.900 -0.116 0.000 1.130 232 G CA 0.881 45.826 45.100 -0.258 0.000 0.784 232 G HN 0.540 nan 8.290 nan 0.000 0.543 233 H N 0.005 119.006 119.070 -0.115 0.000 2.436 233 H HA 0.119 4.675 4.556 0.000 0.000 0.294 233 H C 2.174 177.417 175.328 -0.142 0.000 1.048 233 H CA 0.833 56.814 56.048 -0.112 0.000 1.353 233 H CB -0.147 29.564 29.762 -0.083 0.000 1.414 233 H HN 0.186 nan 8.280 nan 0.000 0.536 234 L N -0.094 120.970 121.223 -0.266 0.000 2.056 234 L HA -0.098 4.242 4.340 0.000 0.000 0.207 234 L C 2.228 178.933 176.870 -0.274 0.000 1.078 234 L CA 1.530 56.165 54.840 -0.342 0.000 0.749 234 L CB -1.179 40.769 42.059 -0.185 0.000 0.901 234 L HN 0.429 nan 8.230 nan 0.000 0.433 235 C N -0.091 119.067 119.300 -0.237 0.000 2.413 235 C HA -0.146 4.314 4.460 0.000 0.000 0.278 235 C C 2.733 177.617 174.990 -0.177 0.000 1.224 235 C CA 0.708 59.606 59.018 -0.200 0.000 1.732 235 C CB -0.904 26.670 27.740 -0.277 0.000 2.050 235 C HN 0.474 nan 8.230 nan 0.000 0.463 236 K N 0.458 120.754 120.400 -0.173 0.000 2.103 236 K HA -0.062 4.258 4.320 0.000 0.000 0.207 236 K C 1.687 178.192 176.600 -0.158 0.000 1.048 236 K CA 1.321 57.531 56.287 -0.127 0.000 0.930 236 K CB -0.714 31.746 32.500 -0.066 0.000 0.716 236 K HN 0.611 nan 8.250 nan 0.000 0.444 237 I N 1.074 121.492 120.570 -0.254 0.000 3.030 237 I HA -0.144 4.027 4.170 0.000 0.000 0.270 237 I C 1.302 177.254 176.117 -0.275 0.000 1.211 237 I CA 1.022 62.154 61.300 -0.279 0.000 1.479 237 I CB 0.126 37.872 38.000 -0.424 0.000 1.105 237 I HN 0.161 nan 8.210 nan 0.000 0.447 238 T N -3.036 111.348 114.554 -0.283 0.000 3.086 238 T HA 0.229 4.579 4.350 0.000 0.000 0.250 238 T C 1.557 176.160 174.700 -0.162 0.000 1.074 238 T CA 0.363 62.300 62.100 -0.271 0.000 0.988 238 T CB 0.229 68.899 68.868 -0.330 0.000 0.988 238 T HN 0.439 nan 8.240 nan 0.000 0.530 239 G N 1.697 110.419 108.800 -0.129 0.000 2.200 239 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 239 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 239 G C 0.099 174.971 174.900 -0.046 0.000 0.993 239 G CA 0.983 46.034 45.100 -0.081 0.000 0.701 239 G HN 0.595 nan 8.290 nan 0.000 0.524 240 M N 0.408 119.988 119.600 -0.034 0.000 2.245 240 M HA 0.492 4.972 4.480 0.000 0.000 0.292 240 M C 1.313 177.630 176.300 0.028 0.000 1.176 240 M CA 0.083 55.400 55.300 0.028 0.000 1.035 240 M CB 1.110 33.767 32.600 0.096 0.000 1.440 240 M HN 0.385 nan 8.290 nan 0.000 0.494 241 S N -0.982 114.756 115.700 0.063 0.000 2.652 241 S HA 0.125 4.596 4.470 0.000 0.000 0.270 241 S C 0.921 175.572 174.600 0.084 0.000 1.243 241 S CA -0.250 57.983 58.200 0.055 0.000 0.999 241 S CB 1.371 64.611 63.200 0.066 0.000 0.973 241 S HN 0.790 nan 8.310 nan 0.000 0.544 242 T N 0.531 115.126 114.554 0.068 0.000 2.833 242 T HA -0.099 4.251 4.350 0.000 0.000 0.269 242 T C 1.492 176.343 174.700 0.251 0.000 1.054 242 T CA 1.801 63.978 62.100 0.128 0.000 1.135 242 T CB -0.639 68.292 68.868 0.104 0.000 0.869 242 T HN 0.769 nan 8.240 nan 0.000 0.466 243 E N 0.528 120.833 120.200 0.175 0.000 2.170 243 E HA -0.051 4.300 4.350 0.000 0.000 0.191 243 E C 1.682 178.385 176.600 0.173 0.000 0.981 243 E CA 0.720 57.218 56.400 0.163 0.000 0.830 243 E CB -0.249 29.517 29.700 0.109 0.000 0.775 243 E HN 0.546 nan 8.360 nan 0.000 0.470 244 D N 1.485 121.992 120.400 0.178 0.000 2.123 244 D HA -0.062 4.579 4.640 0.000 0.000 0.200 244 D C 2.262 178.744 176.300 0.304 0.000 0.976 244 D CA 0.660 54.785 54.000 0.208 0.000 0.831 244 D CB 0.031 40.948 40.800 0.194 0.000 0.974 244 D HN -0.006 nan 8.370 nan 0.000 0.469 245 V N 1.551 121.663 119.914 0.330 0.000 2.252 245 V HA -0.282 3.838 4.120 0.000 0.000 0.249 245 V C 2.552 178.922 176.094 0.458 0.000 1.056 245 V CA 2.158 64.726 62.300 0.447 0.000 1.022 245 V CB -1.009 31.115 31.823 0.502 0.000 0.641 245 V HN 0.235 nan 8.190 nan 0.000 0.445 246 T N 0.323 115.113 114.554 0.394 0.000 2.685 246 T HA -0.271 4.080 4.350 0.000 0.000 0.268 246 T C 1.940 176.725 174.700 0.142 0.000 1.034 246 T CA 2.326 64.576 62.100 0.250 0.000 1.149 246 T CB -0.704 68.268 68.868 0.172 0.000 0.860 246 T HN 0.809 nan 8.240 nan 0.000 0.449 247 T N -1.709 112.920 114.554 0.126 0.000 2.881 247 T HA -0.130 4.220 4.350 0.000 0.000 0.270 247 T C 1.515 176.169 174.700 -0.076 0.000 1.068 247 T CA 0.685 62.788 62.100 0.005 0.000 1.131 247 T CB -0.716 68.138 68.868 -0.023 0.000 0.871 247 T HN 0.576 nan 8.240 nan 0.000 0.479 248 W N 1.363 122.599 121.300 -0.107 0.000 3.180 248 W HA 0.451 5.111 4.660 0.000 0.000 0.254 248 W C 0.258 176.673 176.519 -0.172 0.000 1.318 248 W CA -0.952 56.245 57.345 -0.246 0.000 1.608 248 W CB -0.181 28.834 29.460 -0.743 0.000 1.124 248 W HN 0.205 nan 8.180 nan 0.000 0.694 249 I N 1.855 122.409 120.570 -0.027 0.000 2.598 249 I HA -0.099 4.071 4.170 0.000 0.000 0.284 249 I C 0.719 176.699 176.117 -0.229 0.000 1.140 249 I CA 0.772 61.849 61.300 -0.371 0.000 1.420 249 I CB 0.574 38.372 38.000 -0.337 0.000 1.387 249 I HN -0.105 nan 8.210 nan 0.000 0.553 250 L N 6.094 127.163 121.223 -0.257 0.000 3.229 250 L HA 0.270 4.610 4.340 0.000 0.000 0.286 250 L C -0.847 175.967 176.870 -0.093 0.000 1.239 250 L CA -0.129 54.647 54.840 -0.106 0.000 1.035 250 L CB -0.117 41.950 42.059 0.014 0.000 1.408 250 L HN 0.641 nan 8.230 nan 0.000 0.593 251 N N -0.903 117.704 118.700 -0.156 0.000 2.260 251 N HA 0.327 5.067 4.740 0.000 0.000 0.293 251 N C 0.483 175.939 175.510 -0.091 0.000 1.058 251 N CA -0.886 52.108 53.050 -0.093 0.000 0.824 251 N CB 1.321 39.764 38.487 -0.073 0.000 1.551 251 N HN -0.234 nan 8.380 nan 0.000 0.475 252 R N 1.167 121.634 120.500 -0.055 0.000 2.159 252 R HA -0.218 4.122 4.340 0.000 0.000 0.249 252 R C 0.824 177.096 176.300 -0.047 0.000 1.136 252 R CA 1.903 57.975 56.100 -0.047 0.000 0.951 252 R CB -0.247 30.035 30.300 -0.031 0.000 0.876 252 R HN 0.709 nan 8.270 nan 0.000 0.440 253 E N -0.180 119.996 120.200 -0.040 0.000 2.107 253 E HA -0.070 4.280 4.350 0.000 0.000 0.191 253 E C 2.245 178.838 176.600 -0.011 0.000 0.982 253 E CA 0.797 57.184 56.400 -0.022 0.000 0.809 253 E CB -0.663 29.029 29.700 -0.014 0.000 0.756 253 E HN 0.175 nan 8.360 nan 0.000 0.459 254 V N 1.982 121.874 119.914 -0.036 0.000 2.490 254 V HA -0.205 3.915 4.120 0.000 0.000 0.250 254 V C 2.438 178.510 176.094 -0.036 0.000 1.061 254 V CA 1.722 64.016 62.300 -0.010 0.000 1.064 254 V CB -0.934 30.766 31.823 -0.205 0.000 0.670 254 V HN 0.295 nan 8.190 nan 0.000 0.461 255 A N 0.020 122.788 122.820 -0.087 0.000 1.854 255 A HA -0.205 4.115 4.320 0.000 0.000 0.214 255 A C 2.021 179.569 177.584 -0.060 0.000 1.192 255 A CA 1.778 53.766 52.037 -0.082 0.000 0.611 255 A CB -0.691 18.260 19.000 -0.082 0.000 0.832 255 A HN 0.482 nan 8.150 nan 0.000 0.442 256 D N -0.105 120.269 120.400 -0.044 0.000 2.126 256 D HA -0.196 4.444 4.640 0.000 0.000 0.190 256 D C 1.877 178.154 176.300 -0.037 0.000 1.001 256 D CA 1.867 55.847 54.000 -0.033 0.000 0.841 256 D CB -0.482 40.304 40.800 -0.023 0.000 0.949 256 D HN 0.653 nan 8.370 nan 0.000 0.446 257 E N -0.624 119.558 120.200 -0.030 0.000 2.110 257 E HA -0.153 4.197 4.350 0.000 0.000 0.193 257 E C 2.045 178.562 176.600 -0.138 0.000 0.988 257 E CA 0.588 56.960 56.400 -0.047 0.000 0.804 257 E CB -0.022 29.695 29.700 0.028 0.000 0.745 257 E HN 0.133 nan 8.360 nan 0.000 0.458 258 M N 0.387 119.887 119.600 -0.167 0.000 2.086 258 M HA -0.144 4.336 4.480 0.000 0.000 0.261 258 M C 2.281 178.477 176.300 -0.174 0.000 1.067 258 M CA 1.257 56.388 55.300 -0.282 0.000 1.116 258 M CB -0.390 32.076 32.600 -0.224 0.000 1.348 258 M HN 0.051 nan 8.290 nan 0.000 0.407 259 V N 0.096 119.954 119.914 -0.094 0.000 2.287 259 V HA -0.330 3.790 4.120 0.000 0.000 0.248 259 V C 2.388 178.477 176.094 -0.008 0.000 1.053 259 V CA 2.162 64.436 62.300 -0.043 0.000 1.027 259 V CB -1.025 30.782 31.823 -0.028 0.000 0.646 259 V HN 0.557 nan 8.190 nan 0.000 0.447 260 Q N -0.435 119.359 119.800 -0.010 0.000 2.062 260 Q HA -0.290 4.051 4.340 0.000 0.000 0.209 260 Q C 2.216 178.266 176.000 0.084 0.000 0.996 260 Q CA 2.580 58.407 55.803 0.041 0.000 0.859 260 Q CB -0.176 28.552 28.738 -0.017 0.000 0.920 260 Q HN 0.648 nan 8.270 nan 0.000 0.415 261 M N -1.016 118.594 119.600 0.016 0.000 2.319 261 M HA -0.100 4.380 4.480 0.000 0.000 0.265 261 M C 1.663 178.124 176.300 0.269 0.000 1.068 261 M CA 0.781 56.175 55.300 0.157 0.000 1.118 261 M CB 0.061 32.683 32.600 0.036 0.000 1.395 261 M HN 0.244 nan 8.290 nan 0.000 0.435 262 M N 0.353 120.020 119.600 0.111 0.000 2.465 262 M HA 0.212 4.692 4.480 0.000 0.000 0.249 262 M C 0.301 176.671 176.300 0.115 0.000 1.130 262 M CA -0.118 55.241 55.300 0.099 0.000 1.067 262 M CB -0.787 31.821 32.600 0.013 0.000 1.394 262 M HN 0.229 nan 8.290 nan 0.000 0.483 263 L N 4.709 126.003 121.223 0.118 0.000 2.678 263 L HA 0.056 4.396 4.340 0.000 0.000 0.285 263 L C -2.189 174.725 176.870 0.074 0.000 1.233 263 L CA -0.474 54.398 54.840 0.054 0.000 0.920 263 L CB -0.492 41.547 42.059 -0.033 0.000 1.176 263 L HN 0.000 nan 8.230 nan 0.000 0.495 264 P HA 0.345 nan 4.420 nan 0.000 0.278 264 P C 0.060 177.395 177.300 0.058 0.000 1.266 264 P CA 0.362 63.495 63.100 0.054 0.000 0.807 264 P CB 0.885 32.603 31.700 0.030 0.000 1.094 265 G N 0.903 109.744 108.800 0.068 0.000 2.341 265 G HA2 -0.155 3.805 3.960 0.000 0.000 0.278 265 G HA3 -0.155 3.805 3.960 0.000 0.000 0.278 265 G C 0.324 175.324 174.900 0.166 0.000 1.111 265 G CA -0.229 44.914 45.100 0.073 0.000 0.982 265 G HN 0.517 nan 8.290 nan 0.000 0.502 266 Q N -0.612 119.300 119.800 0.188 0.000 2.081 266 Q HA 0.147 4.487 4.340 0.000 0.000 0.220 266 Q C 1.030 177.187 176.000 0.261 0.000 0.775 266 Q CA 0.555 56.583 55.803 0.376 0.000 0.983 266 Q CB 0.242 29.261 28.738 0.468 0.000 1.188 266 Q HN 0.920 nan 8.270 nan 0.000 0.458 267 E N 0.845 121.077 120.200 0.053 0.000 2.722 267 E HA -0.245 4.105 4.350 0.000 0.000 0.265 267 E C 1.105 177.761 176.600 0.094 0.000 1.081 267 E CA 0.812 57.215 56.400 0.005 0.000 0.781 267 E CB -2.204 27.413 29.700 -0.139 0.000 1.372 267 E HN 0.574 nan 8.360 nan 0.000 0.423 268 I N -0.463 120.170 120.570 0.106 0.000 2.454 268 I HA -0.216 3.955 4.170 0.000 0.000 0.254 268 I C 1.781 177.952 176.117 0.090 0.000 1.156 268 I CA 2.261 63.607 61.300 0.077 0.000 1.433 268 I CB -0.294 37.690 38.000 -0.027 0.000 1.082 268 I HN 0.032 nan 8.210 nan 0.000 0.432 269 D N 0.769 121.213 120.400 0.072 0.000 2.339 269 D HA 0.012 4.652 4.640 0.000 0.000 0.217 269 D C 0.656 176.992 176.300 0.059 0.000 1.050 269 D CA 0.029 54.066 54.000 0.062 0.000 0.856 269 D CB -0.127 40.704 40.800 0.051 0.000 0.922 269 D HN 0.358 nan 8.370 nan 0.000 0.518 270 K N 0.420 120.855 120.400 0.059 0.000 2.270 270 K HA 0.390 4.711 4.320 0.000 0.000 0.276 270 K C 0.933 177.578 176.600 0.075 0.000 1.023 270 K CA -0.007 56.306 56.287 0.045 0.000 0.955 270 K CB 1.693 34.202 32.500 0.015 0.000 0.975 270 K HN -0.000 nan 8.250 nan 0.000 0.471 271 A N 3.791 126.644 122.820 0.055 0.000 1.844 271 A HA -0.173 4.147 4.320 0.000 0.000 0.214 271 A C -0.068 177.600 177.584 0.140 0.000 1.217 271 A CA 1.620 53.700 52.037 0.072 0.000 0.644 271 A CB -0.424 18.572 19.000 -0.008 0.000 0.850 271 A HN 0.804 nan 8.150 nan 0.000 0.456 272 D N -0.829 119.645 120.400 0.122 0.000 2.477 272 D HA 0.495 5.135 4.640 0.000 0.000 0.239 272 D C -0.279 176.245 176.300 0.374 0.000 1.102 272 D CA 0.121 54.276 54.000 0.257 0.000 0.901 272 D CB 1.286 42.159 40.800 0.122 0.000 1.026 272 D HN 0.358 nan 8.370 nan 0.000 0.515 273 S N 1.308 117.181 115.700 0.287 0.000 2.806 273 S HA 0.358 4.829 4.470 0.000 0.000 0.315 273 S C 0.305 175.143 174.600 0.396 0.000 1.127 273 S CA -0.683 57.674 58.200 0.262 0.000 0.918 273 S CB 0.685 64.007 63.200 0.205 0.000 1.240 273 S HN 0.487 nan 8.310 nan 0.000 0.552 274 Y N 0.494 121.089 120.300 0.493 0.000 2.457 274 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 274 Y C 2.520 178.658 175.900 0.398 0.000 1.125 274 Y CA 0.438 58.848 58.100 0.516 0.000 1.254 274 Y CB 0.050 38.797 38.460 0.478 0.000 1.012 274 Y HN 0.564 nan 8.280 nan 0.000 0.555 275 M N 1.633 121.548 119.600 0.524 0.000 2.108 275 M HA -0.142 4.339 4.480 0.000 0.000 0.261 275 M C -1.252 175.030 176.300 -0.029 0.000 1.066 275 M CA 1.942 57.424 55.300 0.303 0.000 1.107 275 M CB -1.676 31.157 32.600 0.388 0.000 1.356 275 M HN 0.005 nan 8.290 nan 0.000 0.406 276 P HA -0.167 nan 4.420 nan 0.000 0.217 276 P C 0.347 177.147 177.300 -0.834 0.000 1.148 276 P CA 1.588 64.019 63.100 -1.114 0.000 0.834 276 P CB -0.434 30.155 31.700 -1.852 0.000 0.783 277 Y N -1.170 118.998 120.300 -0.220 0.000 2.532 277 Y HA 0.192 4.742 4.550 0.000 0.000 0.283 277 Y C 1.878 177.674 175.900 -0.174 0.000 1.181 277 Y CA -0.511 57.422 58.100 -0.278 0.000 1.256 277 Y CB -1.370 36.769 38.460 -0.536 0.000 1.112 277 Y HN -0.102 nan 8.280 nan 0.000 0.521 278 L N -2.284 118.937 121.223 -0.004 0.000 2.197 278 L HA -0.229 4.111 4.340 0.000 0.000 0.215 278 L C 1.522 178.351 176.870 -0.068 0.000 1.095 278 L CA 1.613 56.433 54.840 -0.033 0.000 0.764 278 L CB -0.363 41.700 42.059 0.007 0.000 0.897 278 L HN 0.138 nan 8.230 nan 0.000 0.436 279 I N 0.302 120.844 120.570 -0.045 0.000 2.429 279 I HA -0.090 4.080 4.170 0.000 0.000 0.247 279 I C 1.855 177.943 176.117 -0.048 0.000 1.099 279 I CA 1.102 62.378 61.300 -0.039 0.000 1.422 279 I CB -0.936 37.059 38.000 -0.008 0.000 1.112 279 I HN 0.280 nan 8.210 nan 0.000 0.430 280 D N 0.249 120.601 120.400 -0.080 0.000 2.317 280 D HA -0.072 4.568 4.640 0.000 0.000 0.211 280 D C 1.708 177.929 176.300 -0.133 0.000 0.966 280 D CA 0.711 54.633 54.000 -0.130 0.000 0.876 280 D CB 0.008 40.692 40.800 -0.193 0.000 0.927 280 D HN 0.130 nan 8.370 nan 0.000 0.519 281 F N 0.282 120.152 119.950 -0.133 0.000 2.797 281 F HA 0.243 4.770 4.527 0.000 0.000 0.302 281 F C 1.812 177.470 175.800 -0.237 0.000 1.130 281 F CA -0.067 57.804 58.000 -0.215 0.000 1.387 281 F CB -0.333 38.489 39.000 -0.297 0.000 1.107 281 F HN -0.051 nan 8.300 nan 0.000 0.577 282 G N 0.835 109.619 108.800 -0.027 0.000 2.249 282 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 282 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 282 G C 1.163 175.916 174.900 -0.245 0.000 1.036 282 G CA 0.558 45.607 45.100 -0.084 0.000 0.824 282 G HN 0.445 nan 8.290 nan 0.000 0.504 283 L N -0.778 120.197 121.223 -0.412 0.000 2.217 283 L HA 0.235 4.575 4.340 0.000 0.000 0.211 283 L C 1.492 178.067 176.870 -0.492 0.000 1.107 283 L CA 1.396 55.703 54.840 -0.889 0.000 0.783 283 L CB 0.001 41.553 42.059 -0.845 0.000 0.919 283 L HN 0.456 nan 8.230 nan 0.000 0.442 284 S N -1.553 114.005 115.700 -0.238 0.000 2.546 284 S HA 0.313 4.783 4.470 0.000 0.000 0.272 284 S C 0.544 175.098 174.600 -0.078 0.000 1.140 284 S CA -0.202 57.921 58.200 -0.127 0.000 0.920 284 S CB 1.783 64.912 63.200 -0.119 0.000 1.083 284 S HN 0.173 nan 8.310 nan 0.000 0.476 285 S N 3.540 119.210 115.700 -0.051 0.000 2.475 285 S HA 0.318 4.788 4.470 0.000 0.000 0.224 285 S C 0.460 175.036 174.600 -0.039 0.000 1.042 285 S CA 0.026 58.207 58.200 -0.033 0.000 0.935 285 S CB -0.207 62.984 63.200 -0.015 0.000 0.801 285 S HN 0.624 nan 8.310 nan 0.000 0.509 286 K N 1.664 122.029 120.400 -0.059 0.000 2.376 286 K HA 0.513 4.833 4.320 0.000 0.000 0.257 286 K C -1.094 175.428 176.600 -0.130 0.000 0.939 286 K CA -0.304 55.937 56.287 -0.076 0.000 0.809 286 K CB 1.947 34.405 32.500 -0.071 0.000 1.121 286 K HN 0.104 nan 8.250 nan 0.000 0.425 287 S N 4.727 120.353 115.700 -0.124 0.000 2.475 287 S HA 0.297 4.768 4.470 0.000 0.000 0.281 287 S C -1.598 172.814 174.600 -0.313 0.000 1.198 287 S CA -1.840 56.259 58.200 -0.168 0.000 1.063 287 S CB 0.833 64.009 63.200 -0.040 0.000 0.972 287 S HN 0.562 nan 8.310 nan 0.000 0.486 288 P HA -0.062 nan 4.420 nan 0.000 0.222 288 P C -0.039 176.836 177.300 -0.708 0.000 1.147 288 P CA 1.110 63.687 63.100 -0.871 0.000 0.790 288 P CB -0.103 30.636 31.700 -1.601 0.000 0.780 289 Y N -0.132 120.111 120.300 -0.095 0.000 2.571 289 Y HA 0.193 4.744 4.550 0.000 0.000 0.275 289 Y C 1.405 177.305 175.900 0.000 0.000 1.179 289 Y CA -0.751 57.332 58.100 -0.028 0.000 1.242 289 Y CB -0.680 37.794 38.460 0.024 0.000 1.126 289 Y HN -0.065 nan 8.280 nan 0.000 0.524 290 S N -0.469 115.258 115.700 0.045 0.000 2.610 290 S HA 0.145 4.615 4.470 0.000 0.000 0.273 290 S C 1.294 175.904 174.600 0.017 0.000 1.274 290 S CA -0.133 58.086 58.200 0.033 0.000 1.023 290 S CB 1.577 64.770 63.200 -0.011 0.000 0.962 290 S HN 0.332 nan 8.310 nan 0.000 0.523 291 S N 1.068 116.745 115.700 -0.038 0.000 2.660 291 S HA -0.056 4.415 4.470 0.000 0.000 0.228 291 S C 1.249 175.770 174.600 -0.131 0.000 0.966 291 S CA 0.379 58.476 58.200 -0.172 0.000 0.940 291 S CB -1.060 61.750 63.200 -0.650 0.000 0.773 291 S HN 1.262 nan 8.310 nan 0.000 0.535 292 V N -2.801 117.076 119.914 -0.061 0.000 3.431 292 V HA 0.435 4.556 4.120 0.000 0.000 0.253 292 V C 1.554 177.638 176.094 -0.018 0.000 1.184 292 V CA 0.119 62.398 62.300 -0.036 0.000 1.104 292 V CB -0.267 31.537 31.823 -0.032 0.000 0.799 292 V HN 0.180 nan 8.190 nan 0.000 0.462 293 K N 1.531 121.917 120.400 -0.023 0.000 2.358 293 K HA 0.335 4.656 4.320 0.000 0.000 0.197 293 K C 0.081 176.681 176.600 0.001 0.000 1.025 293 K CA 0.137 56.407 56.287 -0.029 0.000 1.104 293 K CB 0.072 32.528 32.500 -0.074 0.000 0.855 293 K HN 0.541 nan 8.250 nan 0.000 0.531 294 N N 1.183 119.913 118.700 0.050 0.000 2.642 294 N HA 0.120 4.860 4.740 0.000 0.000 0.308 294 N C -2.340 173.307 175.510 0.228 0.000 1.914 294 N CA -0.993 52.140 53.050 0.139 0.000 0.893 294 N CB 1.484 40.072 38.487 0.169 0.000 1.322 294 N HN -0.077 nan 8.380 nan 0.000 0.490 295 P HA -0.037 nan 4.420 nan 0.000 0.216 295 P C 1.376 178.828 177.300 0.254 0.000 1.153 295 P CA 0.998 64.202 63.100 0.174 0.000 0.844 295 P CB 0.447 32.192 31.700 0.074 0.000 0.787 296 A N -0.682 122.259 122.820 0.201 0.000 1.872 296 A HA -0.135 4.186 4.320 0.000 0.000 0.214 296 A C 2.096 179.897 177.584 0.363 0.000 1.187 296 A CA 1.140 53.308 52.037 0.219 0.000 0.614 296 A CB -1.870 17.196 19.000 0.110 0.000 0.826 296 A HN 0.176 nan 8.150 nan 0.000 0.442 297 F N -0.237 119.854 119.950 0.235 0.000 2.451 297 F HA -0.116 4.411 4.527 0.000 0.000 0.299 297 F C 1.990 178.033 175.800 0.403 0.000 1.101 297 F CA 1.900 60.089 58.000 0.314 0.000 1.436 297 F CB -0.184 38.938 39.000 0.204 0.000 1.074 297 F HN 0.465 nan 8.300 nan 0.000 0.553 298 H N -1.006 118.263 119.070 0.332 0.000 2.329 298 H HA -0.093 4.464 4.556 0.000 0.000 0.306 298 H C 2.016 177.431 175.328 0.145 0.000 1.062 298 H CA 2.185 58.365 56.048 0.219 0.000 1.364 298 H CB -0.683 29.219 29.762 0.235 0.000 1.409 298 H HN 0.291 nan 8.280 nan 0.000 0.519 299 F N -0.386 119.666 119.950 0.170 0.000 2.126 299 F HA -0.218 4.309 4.527 0.000 0.000 0.299 299 F C 2.114 177.949 175.800 0.058 0.000 1.096 299 F CA 1.897 59.951 58.000 0.090 0.000 1.255 299 F CB -0.515 38.560 39.000 0.125 0.000 0.997 299 F HN 0.360 nan 8.300 nan 0.000 0.479 300 W N 1.187 122.559 121.300 0.120 0.000 2.348 300 W HA -0.054 4.606 4.660 0.000 0.000 0.324 300 W C 2.550 178.949 176.519 -0.201 0.000 1.209 300 W CA 2.583 59.935 57.345 0.012 0.000 1.275 300 W CB -1.227 28.253 29.460 0.033 0.000 1.175 300 W HN 0.034 nan 8.180 nan 0.000 0.461 301 G N -0.549 107.977 108.800 -0.457 0.000 2.462 301 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 301 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 301 G C 1.341 175.899 174.900 -0.570 0.000 1.121 301 G CA 1.343 45.984 45.100 -0.765 0.000 0.758 301 G HN 0.376 nan 8.290 nan 0.000 0.559 302 Q N -0.732 118.783 119.800 -0.475 0.000 2.163 302 Q HA 0.148 4.488 4.340 0.000 0.000 0.198 302 Q C 2.344 178.108 176.000 -0.394 0.000 0.954 302 Q CA 0.443 56.005 55.803 -0.402 0.000 0.851 302 Q CB -0.338 28.133 28.738 -0.445 0.000 0.928 302 Q HN 0.394 nan 8.270 nan 0.000 0.459 303 L N -0.124 120.808 121.223 -0.485 0.000 2.017 303 L HA -0.133 4.208 4.340 0.000 0.000 0.208 303 L C 1.831 178.493 176.870 -0.345 0.000 1.073 303 L CA 2.249 56.840 54.840 -0.415 0.000 0.745 303 L CB -1.160 40.602 42.059 -0.494 0.000 0.894 303 L HN 0.183 nan 8.230 nan 0.000 0.432 304 T N 0.184 114.449 114.554 -0.481 0.000 2.720 304 T HA -0.170 4.180 4.350 0.000 0.000 0.268 304 T C 1.880 176.285 174.700 -0.491 0.000 1.037 304 T CA 1.526 63.298 62.100 -0.547 0.000 1.144 304 T CB -0.622 67.727 68.868 -0.865 0.000 0.864 304 T HN 0.542 nan 8.240 nan 0.000 0.444 305 A N 0.847 123.382 122.820 -0.475 0.000 2.015 305 A HA 0.093 4.413 4.320 0.000 0.000 0.219 305 A C 2.217 179.633 177.584 -0.281 0.000 1.163 305 A CA 0.948 52.734 52.037 -0.417 0.000 0.646 305 A CB -0.627 18.113 19.000 -0.434 0.000 0.806 305 A HN 0.426 nan 8.150 nan 0.000 0.448 306 L N -0.860 120.221 121.223 -0.237 0.000 2.056 306 L HA -0.067 4.273 4.340 0.000 0.000 0.207 306 L C 2.003 178.770 176.870 -0.171 0.000 1.078 306 L CA 1.449 56.191 54.840 -0.164 0.000 0.749 306 L CB -0.378 41.601 42.059 -0.133 0.000 0.901 306 L HN 0.219 nan 8.230 nan 0.000 0.433 307 L N -0.551 120.554 121.223 -0.197 0.000 2.131 307 L HA -0.152 4.189 4.340 0.000 0.000 0.210 307 L C 2.003 178.753 176.870 -0.200 0.000 1.092 307 L CA 1.283 56.003 54.840 -0.201 0.000 0.759 307 L CB -1.277 40.675 42.059 -0.178 0.000 0.903 307 L HN 0.281 nan 8.230 nan 0.000 0.435 308 L N -0.847 120.243 121.223 -0.221 0.000 2.645 308 L HA 0.040 4.380 4.340 0.000 0.000 0.235 308 L C 0.787 177.549 176.870 -0.179 0.000 1.150 308 L CA 0.499 55.215 54.840 -0.208 0.000 0.911 308 L CB -1.040 40.842 42.059 -0.295 0.000 1.077 308 L HN 0.304 nan 8.230 nan 0.000 0.438 309 R N -2.010 118.392 120.500 -0.164 0.000 3.704 309 R HA -0.133 4.207 4.340 0.000 0.000 0.400 309 R C 0.584 176.828 176.300 -0.094 0.000 1.089 309 R CA 0.730 56.755 56.100 -0.126 0.000 0.966 309 R CB -2.469 27.763 30.300 -0.113 0.000 1.633 309 R HN 0.207 nan 8.270 nan 0.000 0.511 310 S N -0.201 115.443 115.700 -0.095 0.000 2.549 310 S HA 0.152 4.622 4.470 0.000 0.000 0.286 310 S C 1.658 176.245 174.600 -0.022 0.000 1.314 310 S CA 0.557 58.746 58.200 -0.018 0.000 1.062 310 S CB 0.757 63.983 63.200 0.043 0.000 0.865 310 S HN 0.376 nan 8.310 nan 0.000 0.498 311 T N 3.122 117.668 114.554 -0.013 0.000 2.983 311 T HA 0.062 4.412 4.350 0.000 0.000 0.250 311 T C 1.876 176.556 174.700 -0.034 0.000 1.037 311 T CA 0.241 62.324 62.100 -0.029 0.000 1.142 311 T CB -0.310 68.539 68.868 -0.032 0.000 0.876 311 T HN 0.654 nan 8.240 nan 0.000 0.455 312 R N 1.849 122.318 120.500 -0.050 0.000 2.153 312 R HA -0.147 4.194 4.340 0.000 0.000 0.252 312 R C 2.272 178.537 176.300 -0.058 0.000 1.158 312 R CA 1.849 57.891 56.100 -0.097 0.000 0.975 312 R CB -0.669 29.471 30.300 -0.267 0.000 0.871 312 R HN 0.502 nan 8.270 nan 0.000 0.450 313 A N 0.164 122.970 122.820 -0.023 0.000 2.178 313 A HA 0.074 4.394 4.320 0.000 0.000 0.211 313 A C 1.836 179.395 177.584 -0.041 0.000 1.157 313 A CA 0.091 52.106 52.037 -0.036 0.000 0.780 313 A CB -0.092 18.879 19.000 -0.048 0.000 0.828 313 A HN 0.332 nan 8.150 nan 0.000 0.476 314 R N 0.293 120.774 120.500 -0.032 0.000 2.127 314 R HA -0.091 4.249 4.340 0.000 0.000 0.238 314 R C 0.274 176.570 176.300 -0.006 0.000 1.134 314 R CA 1.396 57.483 56.100 -0.022 0.000 0.975 314 R CB -0.114 30.173 30.300 -0.021 0.000 0.865 314 R HN 0.384 nan 8.270 nan 0.000 0.447 315 N N -0.285 118.413 118.700 -0.004 0.000 2.234 315 N HA 0.155 4.895 4.740 0.000 0.000 0.227 315 N C -0.719 174.810 175.510 0.031 0.000 1.151 315 N CA -0.014 53.043 53.050 0.013 0.000 0.865 315 N CB 1.141 39.633 38.487 0.008 0.000 1.066 315 N HN 0.112 nan 8.380 nan 0.000 0.515 316 A N 1.488 124.325 122.820 0.029 0.000 2.407 316 A HA 0.335 4.655 4.320 0.000 0.000 0.248 316 A C 0.853 178.500 177.584 0.104 0.000 1.082 316 A CA -0.355 51.729 52.037 0.078 0.000 0.785 316 A CB 0.553 19.568 19.000 0.025 0.000 1.020 316 A HN 0.217 nan 8.150 nan 0.000 0.489 317 R N 2.291 122.885 120.500 0.157 0.000 2.459 317 R HA 0.250 4.590 4.340 0.000 0.000 0.281 317 R C -0.470 175.949 176.300 0.199 0.000 1.050 317 R CA -0.339 55.846 56.100 0.142 0.000 1.055 317 R CB 0.541 30.905 30.300 0.106 0.000 1.045 317 R HN 0.796 nan 8.270 nan 0.000 0.495 318 Q N 4.249 124.159 119.800 0.183 0.000 2.377 318 Q HA 0.317 4.657 4.340 0.000 0.000 0.249 318 Q C -2.094 174.061 176.000 0.257 0.000 1.005 318 Q CA -1.878 54.079 55.803 0.257 0.000 0.912 318 Q CB 0.877 29.730 28.738 0.191 0.000 1.223 318 Q HN 0.408 nan 8.270 nan 0.000 0.459 319 P HA -0.033 nan 4.420 nan 0.000 0.267 319 P C -0.926 176.491 177.300 0.196 0.000 1.201 319 P CA 0.299 63.517 63.100 0.197 0.000 0.775 319 P CB 0.636 32.448 31.700 0.187 0.000 0.854 320 D N 1.063 121.534 120.400 0.118 0.000 2.387 320 D HA 0.113 4.753 4.640 0.000 0.000 0.255 320 D C -0.037 176.242 176.300 -0.034 0.000 1.081 320 D CA -0.090 53.974 54.000 0.106 0.000 0.994 320 D CB 0.389 41.241 40.800 0.086 0.000 1.127 320 D HN 0.340 nan 8.370 nan 0.000 0.513 321 D N -0.004 120.343 120.400 -0.089 0.000 2.772 321 D HA -0.156 4.484 4.640 0.000 0.000 0.233 321 D C -0.210 175.950 176.300 -0.233 0.000 1.143 321 D CA 0.694 54.610 54.000 -0.140 0.000 0.700 321 D CB -1.324 39.438 40.800 -0.064 0.000 1.076 321 D HN 0.402 nan 8.370 nan 0.000 0.430 322 I N -3.713 116.575 120.570 -0.470 0.000 2.957 322 I HA 0.488 4.658 4.170 0.000 0.000 0.310 322 I C 0.213 175.898 176.117 -0.719 0.000 1.063 322 I CA -1.102 59.898 61.300 -0.500 0.000 1.033 322 I CB 2.057 39.791 38.000 -0.444 0.000 1.230 322 I HN -0.226 nan 8.210 nan 0.000 0.447 323 E N 2.142 122.074 120.200 -0.445 0.000 1.893 323 E HA 0.164 4.515 4.350 0.000 0.000 0.269 323 E C -0.296 176.107 176.600 -0.327 0.000 1.129 323 E CA -0.206 55.998 56.400 -0.325 0.000 0.904 323 E CB 0.278 29.890 29.700 -0.147 0.000 1.077 323 E HN 0.691 nan 8.360 nan 0.000 0.407 324 Y N 1.416 121.574 120.300 -0.236 0.000 2.114 324 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 324 Y C 2.906 178.745 175.900 -0.102 0.000 1.143 324 Y CA 1.748 59.629 58.100 -0.365 0.000 1.135 324 Y CB -0.282 37.992 38.460 -0.311 0.000 0.980 324 Y HN 0.557 nan 8.280 nan 0.000 0.499 325 T N -3.012 111.637 114.554 0.159 0.000 2.708 325 T HA -0.175 4.175 4.350 0.000 0.000 0.266 325 T C 1.920 176.731 174.700 0.184 0.000 1.037 325 T CA 1.660 63.869 62.100 0.181 0.000 1.146 325 T CB -0.787 68.164 68.868 0.138 0.000 0.865 325 T HN 0.211 nan 8.240 nan 0.000 0.435 326 S N 1.425 117.205 115.700 0.133 0.000 2.414 326 S HA 0.160 4.630 4.470 0.000 0.000 0.227 326 S C 1.911 176.623 174.600 0.186 0.000 1.022 326 S CA 0.281 58.568 58.200 0.146 0.000 0.958 326 S CB -0.411 62.845 63.200 0.094 0.000 0.797 326 S HN 0.181 nan 8.310 nan 0.000 0.493 327 L N 2.253 123.581 121.223 0.176 0.000 2.046 327 L HA -0.081 4.260 4.340 0.000 0.000 0.208 327 L C 2.934 180.093 176.870 0.481 0.000 1.077 327 L CA 2.222 57.239 54.840 0.294 0.000 0.747 327 L CB -2.010 40.173 42.059 0.207 0.000 0.896 327 L HN 0.540 nan 8.230 nan 0.000 0.432 328 T N -4.933 109.914 114.554 0.489 0.000 2.770 328 T HA -0.150 4.200 4.350 0.000 0.000 0.263 328 T C 1.876 176.833 174.700 0.428 0.000 1.039 328 T CA 1.674 64.116 62.100 0.569 0.000 1.142 328 T CB -0.651 68.605 68.868 0.648 0.000 0.868 328 T HN 0.193 nan 8.240 nan 0.000 0.435 329 T N 2.345 117.110 114.554 0.352 0.000 2.665 329 T HA -0.018 4.332 4.350 0.000 0.000 0.268 329 T C 2.409 177.240 174.700 0.218 0.000 1.035 329 T CA 1.640 63.908 62.100 0.280 0.000 1.151 329 T CB -1.011 68.014 68.868 0.262 0.000 0.862 329 T HN 0.630 nan 8.240 nan 0.000 0.438 330 A N 0.929 123.908 122.820 0.266 0.000 2.024 330 A HA 0.073 4.394 4.320 0.000 0.000 0.220 330 A C 2.496 180.354 177.584 0.457 0.000 1.164 330 A CA 1.878 54.102 52.037 0.312 0.000 0.643 330 A CB -1.037 18.153 19.000 0.316 0.000 0.806 330 A HN 0.546 nan 8.150 nan 0.000 0.451 331 G N -1.156 107.893 108.800 0.415 0.000 2.492 331 G HA2 0.055 4.015 3.960 0.000 0.000 0.214 331 G HA3 0.055 4.015 3.960 0.000 0.000 0.214 331 G C 1.467 176.413 174.900 0.076 0.000 1.147 331 G CA 0.526 45.751 45.100 0.208 0.000 0.809 331 G HN 0.379 nan 8.290 nan 0.000 0.533 332 L N -0.059 121.245 121.223 0.135 0.000 2.017 332 L HA -0.010 4.330 4.340 0.000 0.000 0.208 332 L C 2.712 179.599 176.870 0.029 0.000 1.073 332 L CA 1.114 55.992 54.840 0.062 0.000 0.745 332 L CB -0.203 41.932 42.059 0.127 0.000 0.894 332 L HN 0.260 nan 8.230 nan 0.000 0.432 333 L N -0.783 120.470 121.223 0.050 0.000 2.012 333 L HA -0.314 4.026 4.340 0.000 0.000 0.210 333 L C 2.454 179.280 176.870 -0.074 0.000 1.073 333 L CA 1.938 56.797 54.840 0.032 0.000 0.748 333 L CB -1.016 41.047 42.059 0.008 0.000 0.891 333 L HN 0.275 nan 8.230 nan 0.000 0.431 334 Y N 0.230 120.374 120.300 -0.260 0.000 2.224 334 Y HA -0.150 4.401 4.550 0.000 0.000 0.289 334 Y C 2.346 177.811 175.900 -0.725 0.000 1.146 334 Y CA 1.088 58.721 58.100 -0.778 0.000 1.182 334 Y CB -0.881 37.313 38.460 -0.443 0.000 0.983 334 Y HN 0.292 nan 8.280 nan 0.000 0.524 335 A N -0.901 121.670 122.820 -0.416 0.000 1.897 335 A HA -0.225 4.095 4.320 0.000 0.000 0.215 335 A C 2.250 179.597 177.584 -0.396 0.000 1.181 335 A CA 1.379 53.170 52.037 -0.410 0.000 0.620 335 A CB -1.547 17.328 19.000 -0.209 0.000 0.821 335 A HN 0.608 nan 8.150 nan 0.000 0.443 336 Y N 0.525 120.523 120.300 -0.502 0.000 2.224 336 Y HA -0.081 4.469 4.550 0.000 0.000 0.289 336 Y C 2.573 178.012 175.900 -0.768 0.000 1.146 336 Y CA 1.062 58.741 58.100 -0.703 0.000 1.182 336 Y CB -0.215 37.993 38.460 -0.421 0.000 0.983 336 Y HN 0.361 nan 8.280 nan 0.000 0.524 337 A N -0.241 121.991 122.820 -0.979 0.000 1.834 337 A HA -0.214 4.106 4.320 0.000 0.000 0.216 337 A C 2.205 179.358 177.584 -0.718 0.000 1.203 337 A CA 2.300 53.572 52.037 -1.275 0.000 0.621 337 A CB -1.429 16.697 19.000 -1.457 0.000 0.841 337 A HN 0.266 nan 8.150 nan 0.000 0.446 338 V N 0.125 119.665 119.914 -0.623 0.000 2.660 338 V HA -0.219 3.901 4.120 0.000 0.000 0.257 338 V C 2.538 178.412 176.094 -0.368 0.000 1.088 338 V CA 1.981 64.019 62.300 -0.436 0.000 1.106 338 V CB -1.421 30.101 31.823 -0.501 0.000 0.686 338 V HN 0.686 nan 8.190 nan 0.000 0.481 339 G N -0.157 108.358 108.800 -0.474 0.000 2.441 339 G HA2 -0.124 3.836 3.960 0.000 0.000 0.212 339 G HA3 -0.124 3.836 3.960 0.000 0.000 0.212 339 G C 1.794 176.480 174.900 -0.357 0.000 1.164 339 G CA 0.917 45.806 45.100 -0.352 0.000 0.811 339 G HN 0.625 nan 8.290 nan 0.000 0.535 340 S N 0.911 116.262 115.700 -0.583 0.000 2.348 340 S HA -0.012 4.458 4.470 0.000 0.000 0.219 340 S C 1.656 176.119 174.600 -0.228 0.000 1.033 340 S CA 0.939 58.883 58.200 -0.427 0.000 0.974 340 S CB -0.623 62.177 63.200 -0.666 0.000 0.868 340 S HN 0.566 nan 8.310 nan 0.000 0.459 341 S N 2.570 118.153 115.700 -0.194 0.000 2.681 341 S HA 0.734 5.204 4.470 0.000 0.000 0.313 341 S C 0.348 174.899 174.600 -0.081 0.000 1.137 341 S CA -0.534 57.615 58.200 -0.084 0.000 1.045 341 S CB 0.071 63.277 63.200 0.010 0.000 1.208 341 S HN 0.689 nan 8.310 nan 0.000 0.523 342 A N 3.117 125.893 122.820 -0.073 0.000 2.251 342 A HA 0.417 4.737 4.320 0.000 0.000 0.277 342 A C 0.788 178.347 177.584 -0.040 0.000 1.313 342 A CA 0.137 52.136 52.037 -0.063 0.000 0.813 342 A CB -0.048 18.922 19.000 -0.050 0.000 1.210 342 A HN 0.930 nan 8.150 nan 0.000 0.509 343 D N -1.213 119.166 120.400 -0.035 0.000 2.819 343 D HA 0.189 4.829 4.640 0.000 0.000 0.326 343 D C -0.630 175.658 176.300 -0.020 0.000 1.408 343 D CA -0.287 53.698 54.000 -0.024 0.000 0.811 343 D CB -0.549 40.235 40.800 -0.027 0.000 1.148 343 D HN 0.224 nan 8.370 nan 0.000 0.457 344 L N 1.227 122.439 121.223 -0.017 0.000 2.410 344 L HA 0.602 4.942 4.340 0.000 0.000 0.273 344 L C 0.165 177.030 176.870 -0.008 0.000 1.144 344 L CA -0.071 54.762 54.840 -0.012 0.000 0.863 344 L CB 0.576 42.630 42.059 -0.009 0.000 1.140 344 L HN 0.323 nan 8.230 nan 0.000 0.463 345 A N 3.974 126.788 122.820 -0.011 0.000 2.480 345 A HA 0.344 4.664 4.320 0.000 0.000 0.289 345 A C -0.342 177.230 177.584 -0.019 0.000 1.044 345 A CA -0.617 51.414 52.037 -0.010 0.000 0.761 345 A CB 1.155 20.145 19.000 -0.017 0.000 1.289 345 A HN 0.729 nan 8.150 nan 0.000 0.401 346 Q N 1.230 121.025 119.800 -0.009 0.000 2.658 346 Q HA -0.098 4.243 4.340 0.000 0.000 0.367 346 Q C 0.496 176.454 176.000 -0.069 0.000 1.107 346 Q CA 1.232 57.026 55.803 -0.016 0.000 1.128 346 Q CB 0.478 29.213 28.738 -0.006 0.000 1.099 346 Q HN 0.713 nan 8.270 nan 0.000 0.418 347 Q N 3.079 122.809 119.800 -0.116 0.000 2.431 347 Q HA 0.187 4.527 4.340 0.000 0.000 0.244 347 Q C -0.435 175.192 176.000 -0.621 0.000 0.880 347 Q CA 0.632 56.218 55.803 -0.361 0.000 0.954 347 Q CB 0.700 29.186 28.738 -0.420 0.000 1.105 347 Q HN 0.548 nan 8.270 nan 0.000 0.558 348 F N 0.533 120.480 119.950 -0.004 0.000 2.579 348 F HA 0.537 5.064 4.527 0.000 0.000 0.324 348 F C 0.227 176.019 175.800 -0.013 0.000 1.058 348 F CA -1.099 56.897 58.000 -0.007 0.000 0.944 348 F CB 1.780 40.775 39.000 -0.008 0.000 1.245 348 F HN 0.014 nan 8.300 nan 0.000 0.477 349 C N -0.982 118.424 119.300 0.177 0.000 3.311 349 C HA 0.779 5.239 4.460 0.000 0.000 0.325 349 C C -0.741 174.283 174.990 0.056 0.000 1.352 349 C CA -0.912 58.151 59.018 0.076 0.000 1.308 349 C CB 1.179 28.931 27.740 0.020 0.000 1.619 349 C HN 0.632 nan 8.230 nan 0.000 0.469 350 V N 2.474 122.402 119.914 0.022 0.000 2.776 350 V HA 0.625 4.745 4.120 0.000 0.000 0.332 350 V C 1.445 177.536 176.094 -0.005 0.000 1.201 350 V CA 0.954 63.261 62.300 0.011 0.000 1.401 350 V CB -0.445 31.380 31.823 0.004 0.000 1.552 350 V HN 2.040 nan 8.190 nan 0.000 0.605 351 G N 1.361 110.155 108.800 -0.010 0.000 2.234 351 G HA2 -0.202 3.758 3.960 0.000 0.000 0.235 351 G HA3 -0.202 3.758 3.960 0.000 0.000 0.235 351 G C -0.016 174.851 174.900 -0.054 0.000 0.997 351 G CA 0.178 45.263 45.100 -0.025 0.000 0.623 351 G HN 0.714 nan 8.290 nan 0.000 0.514 352 D N 0.481 120.845 120.400 -0.059 0.000 2.619 352 D HA 0.593 5.233 4.640 0.000 0.000 0.241 352 D C -0.385 175.851 176.300 -0.107 0.000 1.087 352 D CA -0.203 53.739 54.000 -0.095 0.000 0.851 352 D CB 1.322 42.080 40.800 -0.072 0.000 1.474 352 D HN 0.593 nan 8.370 nan 0.000 0.478 353 N N 0.079 118.670 118.700 -0.182 0.000 2.446 353 N HA 0.152 4.892 4.740 0.000 0.000 0.272 353 N C -1.131 174.256 175.510 -0.204 0.000 1.127 353 N CA -0.997 51.956 53.050 -0.163 0.000 0.896 353 N CB 1.705 40.111 38.487 -0.136 0.000 1.658 353 N HN 0.227 nan 8.380 nan 0.000 0.483 354 K N 2.121 122.474 120.400 -0.079 0.000 2.307 354 K HA 0.015 4.335 4.320 0.000 0.000 0.285 354 K C -0.950 175.705 176.600 0.090 0.000 1.073 354 K CA 0.001 56.278 56.287 -0.017 0.000 0.996 354 K CB -0.193 32.313 32.500 0.010 0.000 0.994 354 K HN 0.702 nan 8.250 nan 0.000 0.452 355 Y N 3.747 124.043 120.300 -0.007 0.000 2.620 355 Y HA -0.104 4.446 4.550 0.000 0.000 0.352 355 Y C 2.036 177.931 175.900 -0.008 0.000 1.140 355 Y CA -0.510 57.585 58.100 -0.008 0.000 1.529 355 Y CB 0.617 39.074 38.460 -0.006 0.000 1.321 355 Y HN 0.751 nan 8.280 nan 0.000 0.501 356 T N 2.131 116.777 114.554 0.153 0.000 2.674 356 T HA -0.092 4.258 4.350 0.000 0.000 0.265 356 T C -1.051 173.674 174.700 0.042 0.000 1.039 356 T CA 0.348 62.492 62.100 0.073 0.000 1.150 356 T CB -0.946 67.951 68.868 0.047 0.000 0.864 356 T HN 0.254 nan 8.240 nan 0.000 0.427 357 P HA 0.070 nan 4.420 nan 0.000 0.218 357 P C 0.477 177.780 177.300 0.004 0.000 1.473 357 P CA 0.094 63.194 63.100 -0.001 0.000 0.957 357 P CB -0.733 30.951 31.700 -0.025 0.000 1.772 358 D N -0.181 120.229 120.400 0.016 0.000 1.761 358 D HA -0.072 4.568 4.640 0.000 0.000 0.299 358 D C -0.296 176.008 176.300 0.007 0.000 1.042 358 D CA 0.702 54.712 54.000 0.017 0.000 0.906 358 D CB -0.267 40.546 40.800 0.022 0.000 1.328 358 D HN 0.078 nan 8.370 nan 0.000 0.486 359 D N 0.073 120.477 120.400 0.005 0.000 2.427 359 D HA 0.230 4.871 4.640 0.000 0.000 0.226 359 D C -0.323 175.976 176.300 -0.002 0.000 1.076 359 D CA -0.342 53.659 54.000 0.001 0.000 0.849 359 D CB 1.558 42.360 40.800 0.003 0.000 1.052 359 D HN 0.067 nan 8.370 nan 0.000 0.515 360 S N 0.764 116.460 115.700 -0.006 0.000 2.988 360 S HA -0.020 4.451 4.470 0.000 0.000 0.237 360 S C 1.181 175.775 174.600 -0.010 0.000 0.989 360 S CA 0.369 58.562 58.200 -0.011 0.000 1.054 360 S CB -0.187 63.005 63.200 -0.015 0.000 0.818 360 S HN 0.470 nan 8.310 nan 0.000 0.526 361 T N -0.348 114.203 114.554 -0.006 0.000 2.983 361 T HA 0.678 5.028 4.350 0.000 0.000 0.225 361 T C 1.631 176.329 174.700 -0.003 0.000 0.929 361 T CA 0.067 62.164 62.100 -0.004 0.000 1.413 361 T CB -0.383 68.484 68.868 -0.001 0.000 2.852 361 T HN 0.360 nan 8.240 nan 0.000 0.430 362 G N -0.003 108.798 108.800 0.001 0.000 3.211 362 G HA2 0.146 4.106 3.960 0.000 0.000 0.206 362 G HA3 0.146 4.106 3.960 0.000 0.000 0.206 362 G C 0.874 175.777 174.900 0.005 0.000 1.418 362 G CA 0.407 45.508 45.100 0.002 0.000 0.958 362 G HN 1.856 nan 8.290 nan 0.000 0.567 363 G N -0.661 108.142 108.800 0.005 0.000 3.288 363 G HA2 0.123 4.083 3.960 0.000 0.000 0.219 363 G HA3 0.123 4.083 3.960 0.000 0.000 0.219 363 G C 0.375 175.283 174.900 0.012 0.000 0.944 363 G CA 0.271 45.376 45.100 0.009 0.000 0.854 363 G HN 1.180 nan 8.290 nan 0.000 0.632 364 L N 2.842 124.072 121.223 0.012 0.000 2.376 364 L HA 0.246 4.586 4.340 0.000 0.000 0.250 364 L C 1.921 178.805 176.870 0.024 0.000 1.335 364 L CA 0.309 55.161 54.840 0.020 0.000 1.214 364 L CB 0.402 42.473 42.059 0.019 0.000 1.395 364 L HN 0.176 nan 8.230 nan 0.000 0.424 365 T N 0.105 114.673 114.554 0.023 0.000 3.576 365 T HA -0.095 4.255 4.350 0.000 0.000 0.264 365 T C 0.535 175.252 174.700 0.028 0.000 1.208 365 T CA 1.082 63.195 62.100 0.021 0.000 1.000 365 T CB -0.511 68.368 68.868 0.018 0.000 0.949 365 T HN 0.769 nan 8.240 nan 0.000 0.574 366 T N -0.228 114.350 114.554 0.041 0.000 3.053 366 T HA 0.023 4.373 4.350 0.000 0.000 0.322 366 T C -0.045 174.712 174.700 0.095 0.000 1.739 366 T CA 0.133 62.267 62.100 0.058 0.000 1.005 366 T CB -0.757 68.136 68.868 0.042 0.000 2.023 366 T HN 0.149 nan 8.240 nan 0.000 0.543 367 N N -0.994 117.795 118.700 0.148 0.000 2.951 367 N HA -0.161 4.579 4.740 0.000 0.000 0.213 367 N C -0.016 175.750 175.510 0.426 0.000 0.877 367 N CA 2.272 55.464 53.050 0.236 0.000 1.042 367 N CB -1.323 37.240 38.487 0.127 0.000 1.005 367 N HN 1.414 nan 8.380 nan 0.000 0.604 368 A N 1.184 124.146 122.820 0.237 0.000 2.409 368 A HA 0.471 4.791 4.320 0.000 0.000 0.267 368 A C -1.840 175.707 177.584 -0.062 0.000 1.127 368 A CA -0.656 51.467 52.037 0.144 0.000 0.795 368 A CB 0.237 19.269 19.000 0.053 0.000 1.061 368 A HN 0.231 nan 8.150 nan 0.000 0.502 369 P HA 0.195 nan 4.420 nan 0.000 0.268 369 P C -2.515 174.192 177.300 -0.988 0.000 1.208 369 P CA -0.858 61.392 63.100 -1.417 0.000 0.777 369 P CB -0.514 30.318 31.700 -1.447 0.000 0.875 370 P HA -0.004 nan 4.420 nan 0.000 0.270 370 P C 0.788 177.791 177.300 -0.496 0.000 1.221 370 P CA 0.313 62.884 63.100 -0.881 0.000 0.788 370 P CB 0.267 31.188 31.700 -1.298 0.000 0.904 371 Q N 0.027 119.679 119.800 -0.247 0.000 2.250 371 Q HA 0.167 4.507 4.340 0.000 0.000 0.200 371 Q C 1.368 177.372 176.000 0.006 0.000 0.941 371 Q CA 1.216 56.960 55.803 -0.099 0.000 0.872 371 Q CB -0.245 28.449 28.738 -0.073 0.000 0.965 371 Q HN 0.610 nan 8.270 nan 0.000 0.480 372 G N 0.099 108.942 108.800 0.073 0.000 3.247 372 G HA2 0.424 4.384 3.960 0.000 0.000 0.163 372 G HA3 0.424 4.384 3.960 0.000 0.000 0.163 372 G C -0.477 174.652 174.900 0.381 0.000 1.206 372 G CA -0.775 44.423 45.100 0.163 0.000 0.918 372 G HN -0.000 nan 8.290 nan 0.000 0.625 373 R N 0.124 120.844 120.500 0.367 0.000 2.734 373 R HA 0.259 4.599 4.340 0.000 0.000 0.395 373 R C -1.245 175.400 176.300 0.576 0.000 1.096 373 R CA -0.264 56.137 56.100 0.502 0.000 1.071 373 R CB 0.756 31.230 30.300 0.290 0.000 1.348 373 R HN 0.463 nan 8.270 nan 0.000 0.600 374 D N -0.329 120.360 120.400 0.481 0.000 2.264 374 D HA 0.053 4.693 4.640 0.000 0.000 0.250 374 D C 1.430 177.821 176.300 0.151 0.000 1.113 374 D CA -0.345 53.809 54.000 0.258 0.000 0.871 374 D CB 1.503 42.380 40.800 0.129 0.000 1.167 374 D HN -0.119 nan 8.370 nan 0.000 0.447 375 V N 3.155 122.896 119.914 -0.288 0.000 2.568 375 V HA -0.213 3.907 4.120 0.000 0.000 0.253 375 V C 1.945 177.828 176.094 -0.351 0.000 1.072 375 V CA 1.277 63.075 62.300 -0.838 0.000 1.084 375 V CB -0.703 30.603 31.823 -0.862 0.000 0.676 375 V HN 0.576 nan 8.190 nan 0.000 0.469 376 V N -0.340 119.494 119.914 -0.134 0.000 2.374 376 V HA -0.098 4.022 4.120 0.000 0.000 0.241 376 V C 2.401 178.512 176.094 0.029 0.000 1.034 376 V CA 1.341 63.612 62.300 -0.047 0.000 1.037 376 V CB -0.629 31.172 31.823 -0.037 0.000 0.682 376 V HN 0.483 nan 8.190 nan 0.000 0.463 377 E N -0.520 119.698 120.200 0.031 0.000 2.114 377 E HA -0.302 4.048 4.350 0.000 0.000 0.199 377 E C 2.025 178.647 176.600 0.036 0.000 1.008 377 E CA 2.251 58.647 56.400 -0.007 0.000 0.810 377 E CB -0.262 29.387 29.700 -0.085 0.000 0.739 377 E HN 0.714 nan 8.360 nan 0.000 0.456 378 W N 0.890 122.251 121.300 0.102 0.000 2.409 378 W HA -0.009 4.651 4.660 0.000 0.000 0.299 378 W C 2.234 178.934 176.519 0.302 0.000 1.203 378 W CA 0.269 57.758 57.345 0.240 0.000 1.298 378 W CB -0.345 29.284 29.460 0.282 0.000 1.127 378 W HN 0.021 nan 8.180 nan 0.000 0.528 379 L N -0.048 121.384 121.223 0.349 0.000 2.127 379 L HA -0.157 4.183 4.340 0.000 0.000 0.211 379 L C 2.513 179.559 176.870 0.292 0.000 1.089 379 L CA 1.592 56.598 54.840 0.277 0.000 0.757 379 L CB -1.030 41.081 42.059 0.088 0.000 0.899 379 L HN 0.134 nan 8.230 nan 0.000 0.434 380 G N -1.283 107.651 108.800 0.223 0.000 2.394 380 G HA2 -0.330 3.631 3.960 0.000 0.000 0.214 380 G HA3 -0.330 3.631 3.960 0.000 0.000 0.214 380 G C 1.225 176.250 174.900 0.207 0.000 1.176 380 G CA 0.467 45.665 45.100 0.164 0.000 0.786 380 G HN 0.540 nan 8.290 nan 0.000 0.533 381 W N 0.623 121.969 121.300 0.077 0.000 2.350 381 W HA -0.051 4.609 4.660 0.000 0.000 0.289 381 W C 1.964 178.607 176.519 0.207 0.000 1.215 381 W CA 1.238 58.631 57.345 0.079 0.000 1.236 381 W CB -0.273 29.168 29.460 -0.031 0.000 1.130 381 W HN 0.112 nan 8.180 nan 0.000 0.541 382 F N 1.469 121.539 119.950 0.201 0.000 2.163 382 F HA -0.114 4.413 4.527 0.000 0.000 0.297 382 F C 2.403 178.161 175.800 -0.070 0.000 1.094 382 F CA 2.074 60.092 58.000 0.029 0.000 1.290 382 F CB -0.743 38.417 39.000 0.267 0.000 1.017 382 F HN -0.209 nan 8.300 nan 0.000 0.483 383 E N 0.409 120.605 120.200 -0.007 0.000 2.048 383 E HA -0.272 4.078 4.350 0.000 0.000 0.202 383 E C 1.999 178.483 176.600 -0.193 0.000 1.021 383 E CA 1.771 58.106 56.400 -0.108 0.000 0.825 383 E CB -0.684 29.012 29.700 -0.006 0.000 0.756 383 E HN 0.434 nan 8.360 nan 0.000 0.454 384 D N 0.300 120.599 120.400 -0.169 0.000 2.158 384 D HA -0.174 4.466 4.640 0.000 0.000 0.197 384 D C 1.722 177.837 176.300 -0.308 0.000 0.995 384 D CA 1.110 54.987 54.000 -0.205 0.000 0.846 384 D CB -0.075 40.617 40.800 -0.180 0.000 0.941 384 D HN 0.079 nan 8.370 nan 0.000 0.456 385 Q N -0.138 119.377 119.800 -0.475 0.000 2.415 385 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 385 Q C -0.317 175.437 176.000 -0.410 0.000 0.946 385 Q CA 0.115 55.616 55.803 -0.503 0.000 0.951 385 Q CB -0.200 28.098 28.738 -0.733 0.000 1.026 385 Q HN 0.285 nan 8.270 nan 0.000 0.510 386 N N -0.684 117.790 118.700 -0.378 0.000 2.994 386 N HA -0.174 4.566 4.740 0.000 0.000 0.246 386 N C -0.971 174.291 175.510 -0.413 0.000 1.061 386 N CA 0.501 53.368 53.050 -0.305 0.000 0.845 386 N CB -0.542 37.819 38.487 -0.209 0.000 1.119 386 N HN 0.195 nan 8.380 nan 0.000 0.551 387 R N -0.969 119.084 120.500 -0.745 0.000 3.591 387 R HA -0.233 4.107 4.340 0.000 0.000 0.268 387 R C -0.476 175.388 176.300 -0.726 0.000 1.102 387 R CA 1.286 56.698 56.100 -1.146 0.000 0.732 387 R CB -1.360 28.704 30.300 -0.394 0.000 1.117 387 R HN 0.444 nan 8.270 nan 0.000 0.472 388 K N 0.953 121.007 120.400 -0.577 0.000 2.640 388 K HA 0.265 4.586 4.320 0.000 0.000 0.245 388 K C -2.392 174.210 176.600 0.004 0.000 0.962 388 K CA -1.905 54.315 56.287 -0.112 0.000 0.896 388 K CB 1.646 34.090 32.500 -0.092 0.000 1.147 388 K HN -0.219 nan 8.250 nan 0.000 0.445 389 P HA -0.090 nan 4.420 nan 0.000 0.263 389 P C 0.010 177.393 177.300 0.139 0.000 1.175 389 P CA 0.115 63.415 63.100 0.333 0.000 0.761 389 P CB 0.445 32.334 31.700 0.314 0.000 0.794 390 T N 0.714 115.335 114.554 0.113 0.000 2.734 390 T HA 0.145 4.495 4.350 0.000 0.000 0.314 390 T C -1.598 173.138 174.700 0.061 0.000 1.057 390 T CA -1.039 61.103 62.100 0.070 0.000 1.047 390 T CB -0.418 68.536 68.868 0.144 0.000 0.991 390 T HN 0.273 nan 8.240 nan 0.000 0.540 391 P HA 0.167 nan 4.420 nan 0.000 0.249 391 P C 0.579 177.912 177.300 0.055 0.000 1.229 391 P CA 0.420 63.555 63.100 0.058 0.000 0.788 391 P CB 0.066 31.799 31.700 0.056 0.000 1.072 392 D N 0.465 120.895 120.400 0.050 0.000 2.197 392 D HA -0.073 4.567 4.640 0.000 0.000 0.212 392 D C 2.002 178.280 176.300 -0.036 0.000 0.963 392 D CA 0.673 54.709 54.000 0.060 0.000 0.864 392 D CB -0.488 40.392 40.800 0.133 0.000 1.009 392 D HN -0.024 nan 8.370 nan 0.000 0.479 393 M N -1.045 118.363 119.600 -0.321 0.000 2.358 393 M HA -0.024 4.456 4.480 0.000 0.000 0.264 393 M C 1.901 178.126 176.300 -0.126 0.000 1.064 393 M CA 1.132 56.085 55.300 -0.577 0.000 1.093 393 M CB -0.338 31.666 32.600 -0.993 0.000 1.401 393 M HN 0.023 nan 8.290 nan 0.000 0.440 394 M N 0.941 120.523 119.600 -0.030 0.000 2.236 394 M HA -0.069 4.411 4.480 0.000 0.000 0.266 394 M C 2.196 178.514 176.300 0.030 0.000 1.070 394 M CA 1.744 57.067 55.300 0.037 0.000 1.137 394 M CB -0.321 32.340 32.600 0.102 0.000 1.378 394 M HN 0.354 nan 8.290 nan 0.000 0.426 395 Q N -1.271 118.559 119.800 0.050 0.000 2.172 395 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 395 Q C 1.874 177.905 176.000 0.052 0.000 0.964 395 Q CA 1.704 57.540 55.803 0.055 0.000 0.855 395 Q CB -0.579 28.204 28.738 0.075 0.000 0.918 395 Q HN 0.677 nan 8.270 nan 0.000 0.444 396 Y N -0.168 120.110 120.300 -0.037 0.000 2.097 396 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 396 Y C 2.036 177.855 175.900 -0.134 0.000 1.152 396 Y CA 2.039 60.123 58.100 -0.027 0.000 1.136 396 Y CB -0.449 38.062 38.460 0.086 0.000 0.975 396 Y HN 0.200 nan 8.280 nan 0.000 0.498 397 A N 0.253 122.953 122.820 -0.200 0.000 1.940 397 A HA -0.257 4.063 4.320 0.000 0.000 0.219 397 A C 2.266 179.636 177.584 -0.357 0.000 1.176 397 A CA 2.018 53.731 52.037 -0.540 0.000 0.631 397 A CB -0.807 17.420 19.000 -1.288 0.000 0.814 397 A HN 0.557 nan 8.150 nan 0.000 0.446 398 K N -0.508 119.792 120.400 -0.167 0.000 2.057 398 K HA -0.130 4.190 4.320 0.000 0.000 0.207 398 K C 2.197 178.739 176.600 -0.097 0.000 1.049 398 K CA 1.332 57.590 56.287 -0.048 0.000 0.931 398 K CB -0.182 32.323 32.500 0.009 0.000 0.714 398 K HN 0.405 nan 8.250 nan 0.000 0.440 399 R N -0.457 119.952 120.500 -0.152 0.000 2.189 399 R HA -0.042 4.298 4.340 0.000 0.000 0.223 399 R C 1.909 178.079 176.300 -0.217 0.000 1.092 399 R CA 0.892 56.893 56.100 -0.164 0.000 0.989 399 R CB 0.004 30.205 30.300 -0.165 0.000 0.876 399 R HN 0.212 nan 8.270 nan 0.000 0.457 400 A N 0.198 122.839 122.820 -0.297 0.000 2.195 400 A HA 0.015 4.335 4.320 0.000 0.000 0.210 400 A C 1.886 179.370 177.584 -0.167 0.000 1.165 400 A CA 0.623 52.488 52.037 -0.288 0.000 0.806 400 A CB 0.245 18.994 19.000 -0.418 0.000 0.847 400 A HN 0.201 nan 8.150 nan 0.000 0.482 401 V N -2.895 116.951 119.914 -0.113 0.000 2.996 401 V HA 0.249 4.369 4.120 0.000 0.000 0.235 401 V C 1.197 177.271 176.094 -0.033 0.000 1.205 401 V CA 0.306 62.578 62.300 -0.046 0.000 1.225 401 V CB -1.396 30.442 31.823 0.025 0.000 0.995 401 V HN 0.500 nan 8.190 nan 0.000 0.484 402 M N 2.572 122.154 119.600 -0.029 0.000 2.234 402 M HA 0.243 4.723 4.480 0.000 0.000 0.326 402 M C 0.911 177.189 176.300 -0.036 0.000 1.077 402 M CA 1.492 56.777 55.300 -0.026 0.000 1.052 402 M CB -0.012 32.573 32.600 -0.024 0.000 1.607 402 M HN 1.319 nan 8.290 nan 0.000 0.445 403 S N 0.565 116.248 115.700 -0.029 0.000 3.315 403 S HA -0.117 4.353 4.470 0.000 0.000 0.283 403 S C -0.530 174.050 174.600 -0.032 0.000 1.279 403 S CA 0.756 58.937 58.200 -0.031 0.000 0.984 403 S CB -2.436 60.742 63.200 -0.036 0.000 1.184 403 S HN 0.796 nan 8.310 nan 0.000 0.653 404 L N 0.753 121.958 121.223 -0.030 0.000 2.334 404 L HA 0.819 5.159 4.340 0.000 0.000 0.275 404 L C 0.399 177.258 176.870 -0.019 0.000 1.036 404 L CA -0.600 54.224 54.840 -0.027 0.000 0.807 404 L CB 1.648 43.691 42.059 -0.027 0.000 1.231 404 L HN 0.400 nan 8.230 nan 0.000 0.438 405 Q N -0.152 119.638 119.800 -0.017 0.000 2.615 405 Q HA 0.598 4.939 4.340 0.000 0.000 0.298 405 Q C -0.232 175.763 176.000 -0.009 0.000 1.023 405 Q CA -0.029 55.767 55.803 -0.012 0.000 0.768 405 Q CB 2.198 30.930 28.738 -0.011 0.000 1.500 405 Q HN 0.728 nan 8.270 nan 0.000 0.441 406 G N 0.910 109.707 108.800 -0.005 0.000 2.289 406 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 406 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 406 G C -0.868 174.033 174.900 0.001 0.000 1.089 406 G CA -0.006 45.093 45.100 -0.002 0.000 0.939 406 G HN 0.290 nan 8.290 nan 0.000 0.499 407 L N 0.442 121.667 121.223 0.003 0.000 2.255 407 L HA 0.439 4.779 4.340 0.000 0.000 0.289 407 L C 1.232 178.110 176.870 0.013 0.000 1.046 407 L CA -0.879 53.965 54.840 0.007 0.000 0.816 407 L CB 0.885 42.947 42.059 0.006 0.000 1.197 407 L HN 0.238 nan 8.230 nan 0.000 0.427 408 R N 1.852 122.363 120.500 0.018 0.000 2.590 408 R HA 0.102 4.442 4.340 0.000 0.000 0.274 408 R C -0.041 176.277 176.300 0.030 0.000 1.061 408 R CA -0.377 55.737 56.100 0.023 0.000 1.081 408 R CB 0.610 30.926 30.300 0.025 0.000 0.984 408 R HN 0.455 nan 8.270 nan 0.000 0.448 409 E N 2.248 122.466 120.200 0.029 0.000 2.414 409 E HA -0.090 4.261 4.350 0.000 0.000 0.263 409 E C -0.336 176.291 176.600 0.045 0.000 1.000 409 E CA 0.353 56.773 56.400 0.033 0.000 0.914 409 E CB 0.351 30.067 29.700 0.027 0.000 0.948 409 E HN 0.296 nan 8.360 nan 0.000 0.444 410 K N 1.117 121.551 120.400 0.056 0.000 3.192 410 K HA -0.135 4.185 4.320 0.000 0.000 0.278 410 K C -0.671 175.979 176.600 0.084 0.000 1.164 410 K CA 1.107 57.437 56.287 0.071 0.000 0.816 410 K CB -2.532 30.006 32.500 0.062 0.000 1.256 410 K HN 0.765 nan 8.250 nan 0.000 0.497 411 T N -2.130 112.473 114.554 0.083 0.000 2.925 411 T HA 0.571 4.921 4.350 0.000 0.000 0.285 411 T C 1.596 176.359 174.700 0.105 0.000 1.021 411 T CA -0.561 61.589 62.100 0.083 0.000 1.042 411 T CB 1.390 70.291 68.868 0.055 0.000 1.037 411 T HN 0.140 nan 8.240 nan 0.000 0.481 412 I N -0.359 120.256 120.570 0.074 0.000 2.916 412 I HA 0.223 4.393 4.170 0.000 0.000 0.267 412 I C 2.025 178.191 176.117 0.082 0.000 1.263 412 I CA 0.939 62.268 61.300 0.049 0.000 1.471 412 I CB -1.008 36.891 38.000 -0.168 0.000 1.089 412 I HN 0.742 nan 8.210 nan 0.000 0.468 413 G N 0.926 109.756 108.800 0.050 0.000 2.394 413 G HA2 -0.209 3.751 3.960 0.000 0.000 0.214 413 G HA3 -0.209 3.751 3.960 0.000 0.000 0.214 413 G C 1.678 176.610 174.900 0.052 0.000 1.176 413 G CA 0.620 45.741 45.100 0.036 0.000 0.786 413 G HN 0.467 nan 8.290 nan 0.000 0.533 414 K N -0.632 119.806 120.400 0.063 0.000 2.217 414 K HA -0.052 4.268 4.320 0.000 0.000 0.202 414 K C 2.024 178.653 176.600 0.048 0.000 1.051 414 K CA 0.602 56.915 56.287 0.043 0.000 0.952 414 K CB -0.237 32.288 32.500 0.042 0.000 0.736 414 K HN 0.427 nan 8.250 nan 0.000 0.453 415 Y N 0.700 120.997 120.300 -0.005 0.000 2.133 415 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 415 Y C 2.040 177.930 175.900 -0.017 0.000 1.134 415 Y CA 1.832 59.927 58.100 -0.008 0.000 1.133 415 Y CB -0.334 38.158 38.460 0.053 0.000 0.987 415 Y HN 0.105 nan 8.280 nan 0.000 0.502 416 A N 0.624 123.443 122.820 -0.001 0.000 1.877 416 A HA -0.246 4.074 4.320 0.000 0.000 0.216 416 A C 2.288 179.842 177.584 -0.050 0.000 1.186 416 A CA 2.093 54.121 52.037 -0.015 0.000 0.620 416 A CB -0.847 18.247 19.000 0.157 0.000 0.822 416 A HN 0.549 nan 8.150 nan 0.000 0.443 417 K N -0.355 120.026 120.400 -0.031 0.000 2.148 417 K HA -0.072 4.248 4.320 0.000 0.000 0.204 417 K C 2.033 178.584 176.600 -0.083 0.000 1.050 417 K CA 1.423 57.697 56.287 -0.022 0.000 0.942 417 K CB -0.144 32.347 32.500 -0.015 0.000 0.724 417 K HN 0.411 nan 8.250 nan 0.000 0.446 418 S N 0.630 116.237 115.700 -0.155 0.000 2.423 418 S HA -0.118 4.353 4.470 0.000 0.000 0.231 418 S C 1.614 176.049 174.600 -0.274 0.000 1.014 418 S CA 1.311 59.402 58.200 -0.181 0.000 0.965 418 S CB -0.062 63.033 63.200 -0.176 0.000 0.785 418 S HN 0.401 nan 8.310 nan 0.000 0.495 419 E N -0.084 119.837 120.200 -0.466 0.000 2.318 419 E HA 0.133 4.483 4.350 0.000 0.000 0.193 419 E C 1.014 177.222 176.600 -0.654 0.000 0.998 419 E CA 0.772 56.765 56.400 -0.679 0.000 0.859 419 E CB 0.035 29.063 29.700 -1.121 0.000 0.812 419 E HN 0.583 nan 8.360 nan 0.000 0.492 420 F N -0.773 119.107 119.950 -0.118 0.000 2.711 420 F HA 0.225 4.752 4.527 0.000 0.000 0.296 420 F C 0.635 176.402 175.800 -0.055 0.000 1.096 420 F CA -0.576 57.384 58.000 -0.067 0.000 1.280 420 F CB 0.721 39.687 39.000 -0.057 0.000 1.060 420 F HN -0.153 nan 8.300 nan 0.000 0.608 421 D N 2.942 123.395 120.400 0.089 0.000 2.453 421 D HA 0.231 4.871 4.640 0.000 0.000 0.223 421 D C -0.374 175.932 176.300 0.009 0.000 1.183 421 D CA 0.323 54.347 54.000 0.040 0.000 0.933 421 D CB -0.167 40.642 40.800 0.015 0.000 1.038 421 D HN 0.389 nan 8.370 nan 0.000 0.513 422 K N 0.000 120.411 120.400 0.019 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.290 56.287 0.005 0.000 0.838 422 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543