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 2xdk_1_A DATA FIRST_RESID 11 DATA SEQUENCE PMEEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YESLTDPSKL DSGKELHINL IPNKQDRTLT IVDTGIGMTK ADLINNLGTI DATA SEQUENCE AKSGTKAFME ALQAGADISM IGQFGVGFYS AYLVAEKVTV ITKHNDDEQY DATA SEQUENCE AWESSAGGSF TVRTDTGEPM GRGTKVILHL KEDQTEYLEE RRIKEIVKKH DATA SEQUENCE SQFIGYPITL FVEKE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.301 177.300 0.002 0.000 1.155 11 P CA 0.000 63.101 63.100 0.002 0.000 0.800 11 P CB 0.000 31.701 31.700 0.002 0.000 0.726 12 M N 1.935 121.536 119.600 0.002 0.000 2.238 12 M HA 0.146 4.603 4.480 -0.038 0.000 0.350 12 M C 0.160 176.462 176.300 0.003 0.000 1.321 12 M CA 0.481 55.782 55.300 0.002 0.000 1.097 12 M CB 0.499 33.099 32.600 0.001 0.000 1.713 12 M HN 0.199 nan 8.290 nan 0.000 0.455 13 E N 3.853 124.055 120.200 0.004 0.000 2.313 13 E HA 0.173 4.500 4.350 -0.038 0.000 0.272 13 E C -1.160 175.443 176.600 0.005 0.000 1.038 13 E CA -0.095 56.308 56.400 0.005 0.000 0.863 13 E CB 1.340 31.044 29.700 0.006 0.000 1.060 13 E HN 0.650 nan 8.360 nan 0.000 0.402 14 E N 1.734 121.938 120.200 0.005 0.000 2.222 14 E HA 0.278 4.605 4.350 -0.038 0.000 0.267 14 E C -1.139 175.467 176.600 0.009 0.000 0.884 14 E CA -0.363 56.040 56.400 0.005 0.000 0.764 14 E CB 1.141 30.843 29.700 0.003 0.000 1.169 14 E HN 0.332 nan 8.360 nan 0.000 0.413 15 E N 2.699 122.905 120.200 0.011 0.000 2.292 15 E HA 0.148 4.475 4.350 -0.038 0.000 0.272 15 E C -1.269 175.341 176.600 0.017 0.000 0.881 15 E CA -0.662 55.749 56.400 0.018 0.000 0.754 15 E CB 2.361 32.075 29.700 0.023 0.000 1.201 15 E HN 0.475 nan 8.360 nan 0.000 0.425 16 E N 2.335 122.550 120.200 0.025 0.000 2.283 16 E HA 0.362 4.689 4.350 -0.038 0.000 0.278 16 E C -1.162 175.457 176.600 0.033 0.000 1.027 16 E CA -0.509 55.904 56.400 0.021 0.000 0.843 16 E CB 1.118 30.834 29.700 0.028 0.000 1.062 16 E HN 0.136 nan 8.360 nan 0.000 0.401 17 V N 3.753 123.673 119.914 0.008 0.000 2.823 17 V HA 0.360 4.457 4.120 -0.038 0.000 0.312 17 V C -0.825 175.244 176.094 -0.041 0.000 1.072 17 V CA -0.792 61.512 62.300 0.007 0.000 0.937 17 V CB 2.014 33.829 31.823 -0.013 0.000 1.013 17 V HN 0.760 nan 8.190 nan 0.000 0.430 18 E N 1.381 121.554 120.200 -0.044 0.000 2.224 18 E HA 0.532 4.860 4.350 -0.038 0.000 0.265 18 E C -1.245 175.157 176.600 -0.330 0.000 0.878 18 E CA -0.636 55.620 56.400 -0.240 0.000 0.759 18 E CB 2.271 31.818 29.700 -0.255 0.000 1.164 18 E HN 0.611 nan 8.360 nan 0.000 0.414 19 T N 3.076 117.334 114.554 -0.494 0.000 2.771 19 T HA 0.470 4.798 4.350 -0.038 0.000 0.281 19 T C -0.759 173.514 174.700 -0.711 0.000 0.982 19 T CA -0.404 61.433 62.100 -0.439 0.000 0.978 19 T CB 0.190 68.888 68.868 -0.284 0.000 0.930 19 T HN 0.213 nan 8.240 nan 0.000 0.447 20 F N 1.246 120.752 119.950 -0.740 0.000 2.538 20 F HA 0.696 5.204 4.527 -0.032 0.000 0.325 20 F C 0.536 175.889 175.800 -0.744 0.000 1.066 20 F CA -1.290 56.215 58.000 -0.825 0.000 0.946 20 F CB 1.324 39.504 39.000 -1.366 0.000 1.199 20 F HN 0.565 nan 8.300 nan 0.000 0.473 21 A N 1.961 124.654 122.820 -0.212 0.000 2.309 21 A HA 0.607 4.904 4.320 -0.038 0.000 0.298 21 A C -0.897 176.713 177.584 0.043 0.000 1.165 21 A CA -0.384 51.607 52.037 -0.076 0.000 0.821 21 A CB 0.037 19.040 19.000 0.005 0.000 1.102 21 A HN 0.553 nan 8.150 nan 0.000 0.500 22 F N 1.021 121.095 119.950 0.208 0.000 2.496 22 F HA 0.136 4.639 4.527 -0.041 0.000 0.344 22 F C 1.412 177.308 175.800 0.159 0.000 1.155 22 F CA 0.683 58.858 58.000 0.293 0.000 1.302 22 F CB 0.667 39.798 39.000 0.218 0.000 1.159 22 F HN 0.601 nan 8.300 nan 0.000 0.595 23 Q N 2.115 122.137 119.800 0.371 0.000 2.349 23 Q HA 0.044 4.361 4.340 -0.038 0.000 0.287 23 Q C 1.020 177.115 176.000 0.157 0.000 1.044 23 Q CA 0.376 56.303 55.803 0.208 0.000 0.918 23 Q CB 1.208 30.049 28.738 0.172 0.000 1.242 23 Q HN 0.919 nan 8.270 nan 0.000 0.405 24 A N 4.856 127.738 122.820 0.103 0.000 1.896 24 A HA -0.290 4.008 4.320 -0.038 0.000 0.220 24 A C 1.676 179.279 177.584 0.032 0.000 1.206 24 A CA 2.315 54.391 52.037 0.065 0.000 0.647 24 A CB -0.461 18.567 19.000 0.046 0.000 0.828 24 A HN 0.868 nan 8.150 nan 0.000 0.455 25 E N -0.414 119.801 120.200 0.024 0.000 2.150 25 E HA -0.094 4.234 4.350 -0.038 0.000 0.193 25 E C 1.873 178.439 176.600 -0.058 0.000 0.985 25 E CA 0.813 57.209 56.400 -0.007 0.000 0.814 25 E CB -0.203 29.502 29.700 0.009 0.000 0.752 25 E HN 0.576 nan 8.360 nan 0.000 0.466 26 I N 0.843 121.377 120.570 -0.059 0.000 2.179 26 I HA -0.238 3.909 4.170 -0.038 0.000 0.242 26 I C 2.237 178.145 176.117 -0.348 0.000 1.088 26 I CA 1.435 62.600 61.300 -0.225 0.000 1.357 26 I CB -1.534 36.382 38.000 -0.140 0.000 1.051 26 I HN 0.068 nan 8.210 nan 0.000 0.409 27 A N 0.176 122.888 122.820 -0.180 0.000 1.908 27 A HA -0.259 4.038 4.320 -0.038 0.000 0.218 27 A C 2.276 179.765 177.584 -0.159 0.000 1.181 27 A CA 1.666 53.597 52.037 -0.177 0.000 0.627 27 A CB -0.719 18.298 19.000 0.028 0.000 0.818 27 A HN 0.518 nan 8.150 nan 0.000 0.445 28 Q N -1.213 118.525 119.800 -0.103 0.000 2.096 28 Q HA -0.172 4.145 4.340 -0.038 0.000 0.204 28 Q C 2.101 178.034 176.000 -0.111 0.000 0.982 28 Q CA 1.533 57.286 55.803 -0.083 0.000 0.850 28 Q CB -0.338 28.367 28.738 -0.054 0.000 0.901 28 Q HN 0.618 nan 8.270 nan 0.000 0.422 29 L N 0.127 121.260 121.223 -0.150 0.000 2.056 29 L HA -0.148 4.169 4.340 -0.038 0.000 0.207 29 L C 2.011 178.786 176.870 -0.160 0.000 1.078 29 L CA 1.730 56.486 54.840 -0.140 0.000 0.749 29 L CB -0.318 41.656 42.059 -0.142 0.000 0.901 29 L HN 0.237 nan 8.230 nan 0.000 0.433 30 M N -1.068 118.361 119.600 -0.285 0.000 2.117 30 M HA -0.201 4.256 4.480 -0.038 0.000 0.262 30 M C 2.176 178.381 176.300 -0.158 0.000 1.065 30 M CA 1.963 57.087 55.300 -0.293 0.000 1.114 30 M CB -0.441 31.838 32.600 -0.535 0.000 1.361 30 M HN 0.281 nan 8.290 nan 0.000 0.408 31 S N 0.769 116.393 115.700 -0.126 0.000 2.382 31 S HA -0.073 4.374 4.470 -0.038 0.000 0.228 31 S C 1.866 176.460 174.600 -0.011 0.000 1.027 31 S CA 0.968 59.134 58.200 -0.057 0.000 0.991 31 S CB -0.375 62.797 63.200 -0.047 0.000 0.823 31 S HN 0.414 nan 8.310 nan 0.000 0.469 32 L N 0.792 122.008 121.223 -0.013 0.000 2.027 32 L HA -0.072 4.246 4.340 -0.038 0.000 0.206 32 L C 2.186 179.145 176.870 0.148 0.000 1.074 32 L CA 1.276 56.139 54.840 0.038 0.000 0.745 32 L CB -0.365 41.693 42.059 -0.003 0.000 0.898 32 L HN 0.315 nan 8.230 nan 0.000 0.433 33 I N -0.264 120.370 120.570 0.107 0.000 2.179 33 I HA -0.346 3.801 4.170 -0.038 0.000 0.242 33 I C 2.314 178.565 176.117 0.223 0.000 1.088 33 I CA 1.546 62.943 61.300 0.160 0.000 1.357 33 I CB -0.113 37.929 38.000 0.070 0.000 1.051 33 I HN 0.182 nan 8.210 nan 0.000 0.409 34 I N 0.507 121.156 120.570 0.132 0.000 2.353 34 I HA -0.215 3.933 4.170 -0.038 0.000 0.248 34 I C 1.337 177.515 176.117 0.103 0.000 1.119 34 I CA 1.144 62.517 61.300 0.121 0.000 1.417 34 I CB -0.289 37.760 38.000 0.081 0.000 1.078 34 I HN 0.280 nan 8.210 nan 0.000 0.421 35 N N 0.231 118.978 118.700 0.079 0.000 2.235 35 N HA 0.120 4.838 4.740 -0.038 0.000 0.209 35 N C -0.193 175.330 175.510 0.020 0.000 1.122 35 N CA 0.300 53.379 53.050 0.047 0.000 0.845 35 N CB 0.704 39.206 38.487 0.026 0.000 1.004 35 N HN 0.210 nan 8.380 nan 0.000 0.499 36 T N 0.243 114.801 114.554 0.007 0.000 2.908 36 T HA 0.324 4.652 4.350 -0.038 0.000 0.290 36 T C -0.706 173.836 174.700 -0.264 0.000 1.034 36 T CA -0.586 61.413 62.100 -0.168 0.000 1.010 36 T CB 1.811 70.483 68.868 -0.326 0.000 1.068 36 T HN -0.005 nan 8.240 nan 0.000 0.481 37 F N 2.812 122.535 119.950 -0.377 0.000 2.427 37 F HA 0.578 5.084 4.527 -0.035 0.000 0.352 37 F C -1.360 174.133 175.800 -0.512 0.000 1.100 37 F CA -0.499 57.335 58.000 -0.276 0.000 1.191 37 F CB 0.319 39.231 39.000 -0.145 0.000 1.128 37 F HN 0.459 nan 8.300 nan 0.000 0.533 38 Y N 3.246 123.019 120.300 -0.878 0.000 2.477 38 Y HA 0.389 4.920 4.550 -0.033 0.000 0.347 38 Y C 0.289 175.654 175.900 -0.892 0.000 0.981 38 Y CA -0.853 56.894 58.100 -0.588 0.000 1.033 38 Y CB 1.936 40.238 38.460 -0.262 0.000 1.245 38 Y HN 0.511 nan 8.280 nan 0.000 0.455 39 S N 1.146 116.675 115.700 -0.284 0.000 2.661 39 S HA 0.112 4.559 4.470 -0.038 0.000 0.265 39 S C -0.036 174.562 174.600 -0.004 0.000 1.225 39 S CA -0.254 57.890 58.200 -0.093 0.000 0.986 39 S CB 0.028 63.291 63.200 0.106 0.000 1.008 39 S HN 0.892 nan 8.310 nan 0.000 0.565 40 N N -0.329 118.404 118.700 0.055 0.000 2.689 40 N HA -0.239 4.478 4.740 -0.038 0.000 0.263 40 N C 0.128 175.657 175.510 0.032 0.000 0.987 40 N CA 0.729 53.819 53.050 0.067 0.000 0.782 40 N CB -0.885 37.644 38.487 0.071 0.000 0.903 40 N HN 0.483 nan 8.380 nan 0.000 0.547 41 K N 0.389 120.826 120.400 0.061 0.000 2.366 41 K HA -0.161 4.136 4.320 -0.038 0.000 0.198 41 K C 1.824 178.479 176.600 0.090 0.000 1.044 41 K CA 1.309 57.626 56.287 0.049 0.000 0.973 41 K CB -0.041 32.493 32.500 0.057 0.000 0.767 41 K HN 0.726 nan 8.250 nan 0.000 0.475 42 E N 1.741 122.001 120.200 0.100 0.000 2.333 42 E HA -0.227 4.101 4.350 -0.038 0.000 0.200 42 E C 1.697 178.097 176.600 -0.334 0.000 1.010 42 E CA 1.276 57.660 56.400 -0.027 0.000 0.841 42 E CB -0.677 29.130 29.700 0.177 0.000 0.757 42 E HN 0.466 nan 8.360 nan 0.000 0.508 43 I N 0.014 120.407 120.570 -0.295 0.000 2.700 43 I HA -0.133 4.014 4.170 -0.038 0.000 0.261 43 I C 2.295 178.195 176.117 -0.361 0.000 1.219 43 I CA 0.805 61.848 61.300 -0.430 0.000 1.463 43 I CB -1.051 36.758 38.000 -0.318 0.000 1.092 43 I HN 0.162 nan 8.210 nan 0.000 0.452 44 F N 0.851 120.633 119.950 -0.280 0.000 2.120 44 F HA -0.212 4.292 4.527 -0.039 0.000 0.300 44 F C 1.961 177.619 175.800 -0.237 0.000 1.095 44 F CA 1.566 59.406 58.000 -0.267 0.000 1.249 44 F CB -1.230 37.584 39.000 -0.309 0.000 0.995 44 F HN 0.188 nan 8.300 nan 0.000 0.480 45 L N 1.173 121.451 121.223 -1.575 0.000 2.056 45 L HA -0.079 4.238 4.340 -0.038 0.000 0.207 45 L C 2.828 179.423 176.870 -0.459 0.000 1.078 45 L CA 1.835 56.033 54.840 -1.070 0.000 0.749 45 L CB -1.002 40.395 42.059 -1.104 0.000 0.901 45 L HN 0.337 nan 8.230 nan 0.000 0.433 46 R N -0.698 119.570 120.500 -0.388 0.000 2.091 46 R HA -0.175 4.143 4.340 -0.038 0.000 0.238 46 R C 1.988 178.203 176.300 -0.141 0.000 1.136 46 R CA 1.565 57.547 56.100 -0.197 0.000 0.959 46 R CB -0.168 30.030 30.300 -0.170 0.000 0.856 46 R HN 0.389 nan 8.270 nan 0.000 0.437 47 E N 0.940 121.045 120.200 -0.159 0.000 2.051 47 E HA -0.184 4.143 4.350 -0.038 0.000 0.192 47 E C 2.162 178.720 176.600 -0.071 0.000 0.991 47 E CA 1.168 57.509 56.400 -0.099 0.000 0.799 47 E CB -0.287 29.353 29.700 -0.100 0.000 0.748 47 E HN 0.437 nan 8.360 nan 0.000 0.449 48 L N 0.344 121.513 121.223 -0.089 0.000 2.056 48 L HA -0.117 4.201 4.340 -0.038 0.000 0.207 48 L C 2.582 179.434 176.870 -0.029 0.000 1.078 48 L CA 0.853 55.669 54.840 -0.040 0.000 0.749 48 L CB -0.426 41.613 42.059 -0.034 0.000 0.901 48 L HN 0.074 nan 8.230 nan 0.000 0.433 49 I N -0.663 119.877 120.570 -0.051 0.000 2.394 49 I HA -0.229 3.918 4.170 -0.038 0.000 0.251 49 I C 2.538 178.658 176.117 0.005 0.000 1.136 49 I CA 0.917 62.205 61.300 -0.020 0.000 1.425 49 I CB -0.137 37.843 38.000 -0.032 0.000 1.079 49 I HN 0.176 nan 8.210 nan 0.000 0.425 50 S N 0.842 116.540 115.700 -0.004 0.000 2.383 50 S HA -0.129 4.318 4.470 -0.038 0.000 0.227 50 S C 1.731 176.338 174.600 0.012 0.000 1.026 50 S CA 1.156 59.365 58.200 0.015 0.000 0.981 50 S CB -0.334 62.868 63.200 0.003 0.000 0.818 50 S HN 0.444 nan 8.310 nan 0.000 0.472 51 N N 1.684 120.382 118.700 -0.004 0.000 2.120 51 N HA -0.001 4.716 4.740 -0.038 0.000 0.188 51 N C 1.858 177.359 175.510 -0.016 0.000 1.024 51 N CA 1.166 54.208 53.050 -0.012 0.000 0.852 51 N CB -0.630 37.850 38.487 -0.012 0.000 1.003 51 N HN 0.244 nan 8.380 nan 0.000 0.424 52 S N 0.071 115.764 115.700 -0.011 0.000 2.356 52 S HA -0.124 4.324 4.470 -0.038 0.000 0.223 52 S C 2.091 176.665 174.600 -0.042 0.000 1.032 52 S CA 1.162 59.345 58.200 -0.027 0.000 1.005 52 S CB -0.500 62.695 63.200 -0.008 0.000 0.867 52 S HN 0.377 nan 8.310 nan 0.000 0.449 53 S N 1.390 117.102 115.700 0.021 0.000 2.365 53 S HA -0.210 4.237 4.470 -0.038 0.000 0.225 53 S C 1.534 176.182 174.600 0.079 0.000 1.039 53 S CA 1.741 60.001 58.200 0.100 0.000 1.033 53 S CB -0.679 62.620 63.200 0.164 0.000 0.887 53 S HN 0.402 nan 8.310 nan 0.000 0.447 54 D N 1.086 121.515 120.400 0.049 0.000 2.123 54 D HA -0.013 4.604 4.640 -0.038 0.000 0.196 54 D C 2.187 178.493 176.300 0.009 0.000 0.992 54 D CA 1.354 55.378 54.000 0.040 0.000 0.833 54 D CB -0.658 40.150 40.800 0.013 0.000 0.954 54 D HN 0.489 nan 8.370 nan 0.000 0.455 55 A N 0.239 123.039 122.820 -0.033 0.000 1.969 55 A HA -0.087 4.210 4.320 -0.038 0.000 0.218 55 A C 2.339 179.856 177.584 -0.111 0.000 1.169 55 A CA 0.792 52.794 52.037 -0.059 0.000 0.635 55 A CB -0.640 18.319 19.000 -0.068 0.000 0.810 55 A HN 0.208 nan 8.150 nan 0.000 0.445 56 L N -0.612 120.483 121.223 -0.213 0.000 2.093 56 L HA -0.156 4.162 4.340 -0.038 0.000 0.208 56 L C 2.061 178.802 176.870 -0.216 0.000 1.085 56 L CA 1.218 55.795 54.840 -0.438 0.000 0.755 56 L CB -0.527 40.851 42.059 -1.135 0.000 0.904 56 L HN 0.278 nan 8.230 nan 0.000 0.435 57 D N 0.376 120.794 120.400 0.030 0.000 2.104 57 D HA -0.180 4.437 4.640 -0.038 0.000 0.194 57 D C 2.171 178.621 176.300 0.250 0.000 0.994 57 D CA 1.234 55.392 54.000 0.263 0.000 0.830 57 D CB -0.046 40.931 40.800 0.295 0.000 0.959 57 D HN 0.269 nan 8.370 nan 0.000 0.452 58 K N 0.123 120.600 120.400 0.128 0.000 2.032 58 K HA -0.160 4.137 4.320 -0.038 0.000 0.209 58 K C 2.169 178.816 176.600 0.078 0.000 1.048 58 K CA 0.725 57.077 56.287 0.109 0.000 0.927 58 K CB -0.206 32.322 32.500 0.048 0.000 0.712 58 K HN 0.076 nan 8.250 nan 0.000 0.441 59 I N 1.514 122.080 120.570 -0.005 0.000 2.315 59 I HA -0.227 3.921 4.170 -0.038 0.000 0.248 59 I C 2.378 178.474 176.117 -0.033 0.000 1.117 59 I CA 1.280 62.551 61.300 -0.048 0.000 1.404 59 I CB -0.219 37.713 38.000 -0.113 0.000 1.071 59 I HN 0.046 nan 8.210 nan 0.000 0.419 60 R N -0.761 119.718 120.500 -0.035 0.000 2.083 60 R HA -0.243 4.074 4.340 -0.038 0.000 0.237 60 R C 2.332 178.530 176.300 -0.170 0.000 1.137 60 R CA 2.151 58.190 56.100 -0.101 0.000 0.951 60 R CB -0.620 29.617 30.300 -0.104 0.000 0.851 60 R HN 0.404 nan 8.270 nan 0.000 0.434 61 Y N 0.675 120.986 120.300 0.019 0.000 2.263 61 Y HA -0.085 4.447 4.550 -0.029 0.000 0.292 61 Y C 2.297 178.199 175.900 0.004 0.000 1.130 61 Y CA 1.480 59.589 58.100 0.014 0.000 1.179 61 Y CB 0.044 38.514 38.460 0.015 0.000 0.998 61 Y HN 0.214 nan 8.280 nan 0.000 0.532 62 E N -0.280 119.998 120.200 0.130 0.000 2.077 62 E HA -0.204 4.124 4.350 -0.038 0.000 0.193 62 E C 2.304 178.921 176.600 0.029 0.000 0.989 62 E CA 1.518 57.960 56.400 0.070 0.000 0.800 62 E CB -0.263 29.460 29.700 0.039 0.000 0.746 62 E HN 0.471 nan 8.360 nan 0.000 0.452 63 S N 0.921 116.620 115.700 -0.002 0.000 2.465 63 S HA -0.116 4.331 4.470 -0.038 0.000 0.241 63 S C 2.000 176.590 174.600 -0.018 0.000 1.000 63 S CA 0.669 58.855 58.200 -0.022 0.000 0.964 63 S CB -0.430 62.743 63.200 -0.045 0.000 0.763 63 S HN 0.183 nan 8.310 nan 0.000 0.512 64 L N 0.438 121.656 121.223 -0.010 0.000 2.156 64 L HA 0.010 4.328 4.340 -0.038 0.000 0.208 64 L C 2.750 179.629 176.870 0.014 0.000 1.095 64 L CA 1.327 56.165 54.840 -0.003 0.000 0.770 64 L CB -0.867 41.198 42.059 0.009 0.000 0.914 64 L HN 0.344 nan 8.230 nan 0.000 0.439 65 T N -2.163 112.406 114.554 0.026 0.000 3.044 65 T HA -0.017 4.310 4.350 -0.038 0.000 0.255 65 T C 0.185 174.894 174.700 0.015 0.000 1.073 65 T CA 0.625 62.740 62.100 0.024 0.000 1.125 65 T CB 0.104 68.992 68.868 0.033 0.000 0.908 65 T HN 0.080 nan 8.240 nan 0.000 0.480 66 D N 0.284 120.690 120.400 0.010 0.000 2.364 66 D HA 0.294 4.911 4.640 -0.038 0.000 0.251 66 D C -2.317 173.980 176.300 -0.005 0.000 1.282 66 D CA -2.065 51.938 54.000 0.004 0.000 0.927 66 D CB 1.583 42.388 40.800 0.008 0.000 1.267 66 D HN -0.093 nan 8.370 nan 0.000 0.531 67 P HA -0.135 nan 4.420 nan 0.000 0.219 67 P C 1.384 178.673 177.300 -0.018 0.000 1.146 67 P CA 0.963 64.054 63.100 -0.016 0.000 0.808 67 P CB 0.187 31.880 31.700 -0.013 0.000 0.779 68 S N -0.344 115.348 115.700 -0.014 0.000 2.474 68 S HA -0.116 4.332 4.470 -0.038 0.000 0.235 68 S C 1.589 176.175 174.600 -0.022 0.000 0.997 68 S CA 0.775 58.966 58.200 -0.015 0.000 0.949 68 S CB -0.928 62.267 63.200 -0.008 0.000 0.766 68 S HN 0.215 nan 8.310 nan 0.000 0.517 69 K N 0.788 121.172 120.400 -0.026 0.000 2.442 69 K HA 0.160 4.457 4.320 -0.038 0.000 0.198 69 K C 1.144 177.710 176.600 -0.058 0.000 1.042 69 K CA 0.660 56.921 56.287 -0.042 0.000 0.958 69 K CB -0.330 32.144 32.500 -0.043 0.000 0.766 69 K HN 0.451 nan 8.250 nan 0.000 0.474 70 L N 0.660 121.854 121.223 -0.048 0.000 2.628 70 L HA 0.021 4.338 4.340 -0.038 0.000 0.229 70 L C 0.888 177.730 176.870 -0.047 0.000 1.137 70 L CA -0.117 54.690 54.840 -0.055 0.000 0.909 70 L CB -0.002 42.027 42.059 -0.050 0.000 1.137 70 L HN 0.010 nan 8.230 nan 0.000 0.470 71 D N 0.451 120.828 120.400 -0.039 0.000 2.149 71 D HA -0.155 4.462 4.640 -0.038 0.000 0.198 71 D C 2.084 178.363 176.300 -0.035 0.000 0.990 71 D CA 1.628 55.609 54.000 -0.031 0.000 0.839 71 D CB 0.042 40.827 40.800 -0.024 0.000 0.948 71 D HN 0.298 nan 8.370 nan 0.000 0.460 72 S N -0.541 115.132 115.700 -0.045 0.000 2.727 72 S HA 0.347 4.794 4.470 -0.038 0.000 0.226 72 S C 0.953 175.518 174.600 -0.058 0.000 0.963 72 S CA 0.198 58.368 58.200 -0.050 0.000 0.950 72 S CB -0.113 63.051 63.200 -0.059 0.000 0.779 72 S HN 0.333 nan 8.310 nan 0.000 0.532 73 G N 0.852 109.617 108.800 -0.058 0.000 3.088 73 G HA2 0.003 3.940 3.960 -0.038 0.000 0.620 73 G HA3 0.003 3.940 3.960 -0.038 0.000 0.620 73 G C -0.184 174.668 174.900 -0.080 0.000 1.375 73 G CA -0.783 44.276 45.100 -0.067 0.000 1.016 73 G HN 0.163 nan 8.290 nan 0.000 0.590 74 K N 0.410 120.771 120.400 -0.065 0.000 2.262 74 K HA 0.086 4.383 4.320 -0.038 0.000 0.200 74 K C 0.865 177.418 176.600 -0.078 0.000 1.049 74 K CA 0.376 56.626 56.287 -0.061 0.000 0.979 74 K CB 0.456 32.934 32.500 -0.036 0.000 0.773 74 K HN 0.618 nan 8.250 nan 0.000 0.474 75 E N 1.756 121.895 120.200 -0.101 0.000 2.366 75 E HA 0.062 4.389 4.350 -0.038 0.000 0.266 75 E C -0.691 175.735 176.600 -0.290 0.000 1.015 75 E CA 0.110 56.426 56.400 -0.139 0.000 0.906 75 E CB 0.580 30.220 29.700 -0.100 0.000 0.979 75 E HN 0.125 nan 8.360 nan 0.000 0.443 76 L N 5.624 126.750 121.223 -0.163 0.000 2.295 76 L HA 0.379 4.696 4.340 -0.038 0.000 0.281 76 L C -0.439 176.420 176.870 -0.018 0.000 1.018 76 L CA -0.597 54.140 54.840 -0.173 0.000 0.841 76 L CB 0.058 42.083 42.059 -0.057 0.000 1.218 76 L HN 0.657 nan 8.230 nan 0.000 0.424 77 H N 2.352 121.405 119.070 -0.028 0.000 2.887 77 H HA 0.640 5.173 4.556 -0.038 0.000 0.290 77 H C -1.532 173.805 175.328 0.015 0.000 1.429 77 H CA -1.102 54.970 56.048 0.040 0.000 1.137 77 H CB 0.954 30.760 29.762 0.074 0.000 1.824 77 H HN 0.273 nan 8.280 nan 0.000 0.520 78 I N 1.142 121.892 120.570 0.301 0.000 2.545 78 I HA 0.405 4.552 4.170 -0.038 0.000 0.292 78 I C -0.892 175.288 176.117 0.105 0.000 1.040 78 I CA -0.922 60.485 61.300 0.177 0.000 1.068 78 I CB 1.915 39.977 38.000 0.104 0.000 1.251 78 I HN 0.424 nan 8.210 nan 0.000 0.424 79 N N 6.417 125.197 118.700 0.133 0.000 2.314 79 N HA 0.585 5.303 4.740 -0.038 0.000 0.294 79 N C -1.232 174.382 175.510 0.174 0.000 1.029 79 N CA -0.476 52.699 53.050 0.209 0.000 0.845 79 N CB 2.528 41.161 38.487 0.244 0.000 1.321 79 N HN 0.418 nan 8.380 nan 0.000 0.481 80 L N 2.754 124.084 121.223 0.179 0.000 2.296 80 L HA 0.610 4.927 4.340 -0.038 0.000 0.286 80 L C -0.267 176.718 176.870 0.192 0.000 1.023 80 L CA -0.612 54.306 54.840 0.129 0.000 0.812 80 L CB 1.114 43.212 42.059 0.065 0.000 1.223 80 L HN 0.385 nan 8.230 nan 0.000 0.421 81 I N 4.922 125.577 120.570 0.142 0.000 2.521 81 I HA 0.312 4.459 4.170 -0.038 0.000 0.277 81 I C -2.427 173.741 176.117 0.085 0.000 1.054 81 I CA -1.660 59.720 61.300 0.133 0.000 1.117 81 I CB 1.736 39.785 38.000 0.082 0.000 1.217 81 I HN 0.309 nan 8.210 nan 0.000 0.469 82 P HA 0.211 nan 4.420 nan 0.000 0.288 82 P C -1.044 176.288 177.300 0.052 0.000 1.267 82 P CA -0.478 62.663 63.100 0.069 0.000 0.815 82 P CB 1.399 33.145 31.700 0.076 0.000 0.989 83 N N 2.336 121.058 118.700 0.036 0.000 2.540 83 N HA 0.126 4.844 4.740 -0.038 0.000 0.275 83 N C 0.456 175.983 175.510 0.028 0.000 1.053 83 N CA -0.365 52.702 53.050 0.029 0.000 0.876 83 N CB 0.990 39.487 38.487 0.017 0.000 1.284 83 N HN 0.134 nan 8.380 nan 0.000 0.518 84 K N 1.680 122.098 120.400 0.030 0.000 2.365 84 K HA -0.055 4.243 4.320 -0.038 0.000 0.199 84 K C 0.959 177.575 176.600 0.026 0.000 1.045 84 K CA 1.052 57.355 56.287 0.027 0.000 0.962 84 K CB 0.460 32.975 32.500 0.024 0.000 0.759 84 K HN 0.471 nan 8.250 nan 0.000 0.469 85 Q N 0.815 120.631 119.800 0.026 0.000 2.020 85 Q HA -0.136 4.181 4.340 -0.038 0.000 0.198 85 Q C 1.153 177.172 176.000 0.032 0.000 0.974 85 Q CA 1.722 57.541 55.803 0.026 0.000 0.829 85 Q CB 0.105 28.858 28.738 0.024 0.000 0.894 85 Q HN 0.380 nan 8.270 nan 0.000 0.433 86 D N -1.659 118.761 120.400 0.034 0.000 2.402 86 D HA 0.078 4.696 4.640 -0.038 0.000 0.216 86 D C -0.437 175.893 176.300 0.051 0.000 1.128 86 D CA -0.344 53.684 54.000 0.048 0.000 0.833 86 D CB 0.046 40.880 40.800 0.056 0.000 0.971 86 D HN 0.056 nan 8.370 nan 0.000 0.503 87 R N -0.117 120.405 120.500 0.036 0.000 3.336 87 R HA -0.153 4.165 4.340 -0.038 0.000 0.260 87 R C -0.921 175.387 176.300 0.012 0.000 1.032 87 R CA 1.132 57.252 56.100 0.033 0.000 0.693 87 R CB -2.275 28.052 30.300 0.045 0.000 1.134 87 R HN 0.527 nan 8.270 nan 0.000 0.433 88 T N -2.080 112.463 114.554 -0.018 0.000 2.887 88 T HA 0.647 4.974 4.350 -0.038 0.000 0.288 88 T C -0.497 174.181 174.700 -0.037 0.000 1.021 88 T CA -1.132 60.915 62.100 -0.089 0.000 1.000 88 T CB 2.224 70.978 68.868 -0.190 0.000 1.034 88 T HN 0.139 nan 8.240 nan 0.000 0.467 89 L N 1.856 123.056 121.223 -0.040 0.000 2.325 89 L HA 0.677 4.994 4.340 -0.038 0.000 0.281 89 L C -0.561 176.312 176.870 0.004 0.000 1.004 89 L CA -0.067 54.788 54.840 0.025 0.000 0.823 89 L CB 1.839 43.954 42.059 0.093 0.000 1.236 89 L HN 0.929 nan 8.230 nan 0.000 0.415 90 T N 6.283 120.850 114.554 0.022 0.000 2.797 90 T HA 0.644 4.971 4.350 -0.038 0.000 0.279 90 T C -0.488 174.242 174.700 0.050 0.000 0.991 90 T CA -0.030 62.082 62.100 0.020 0.000 0.979 90 T CB 0.853 69.725 68.868 0.007 0.000 0.943 90 T HN 0.346 nan 8.240 nan 0.000 0.444 91 I N 3.634 124.234 120.570 0.049 0.000 2.355 91 I HA 0.428 4.575 4.170 -0.038 0.000 0.288 91 I C -0.392 175.756 176.117 0.052 0.000 0.999 91 I CA -0.547 60.786 61.300 0.054 0.000 1.163 91 I CB 1.531 39.558 38.000 0.045 0.000 1.316 91 I HN 0.307 nan 8.210 nan 0.000 0.454 92 V N 5.466 125.417 119.914 0.062 0.000 2.555 92 V HA 0.622 4.719 4.120 -0.038 0.000 0.302 92 V C -0.683 175.457 176.094 0.077 0.000 1.038 92 V CA -0.585 61.752 62.300 0.061 0.000 0.887 92 V CB 2.056 33.914 31.823 0.059 0.000 0.991 92 V HN 0.871 nan 8.190 nan 0.000 0.434 93 D N 0.987 121.416 120.400 0.048 0.000 2.477 93 D HA 0.517 5.135 4.640 -0.038 0.000 0.234 93 D C 0.175 176.462 176.300 -0.022 0.000 1.048 93 D CA -0.366 53.651 54.000 0.029 0.000 0.959 93 D CB 1.981 42.768 40.800 -0.022 0.000 1.408 93 D HN 0.513 nan 8.370 nan 0.000 0.496 94 T N -2.093 112.403 114.554 -0.098 0.000 3.269 94 T HA 0.514 4.841 4.350 -0.038 0.000 0.269 94 T C 0.904 175.494 174.700 -0.184 0.000 0.993 94 T CA -0.473 61.528 62.100 -0.165 0.000 0.909 94 T CB -0.330 68.360 68.868 -0.298 0.000 1.115 94 T HN 0.533 nan 8.240 nan 0.000 0.543 95 G N 1.177 109.881 108.800 -0.159 0.000 2.489 95 G HA2 0.416 4.353 3.960 -0.038 0.000 0.271 95 G HA3 0.416 4.353 3.960 -0.038 0.000 0.271 95 G C 0.789 175.606 174.900 -0.139 0.000 1.427 95 G CA -0.645 44.354 45.100 -0.169 0.000 1.057 95 G HN 0.276 nan 8.290 nan 0.000 0.532 96 I N 0.371 120.868 120.570 -0.120 0.000 2.454 96 I HA 0.153 4.301 4.170 -0.038 0.000 0.254 96 I C 1.653 177.691 176.117 -0.131 0.000 1.156 96 I CA 1.810 63.025 61.300 -0.142 0.000 1.433 96 I CB -0.829 37.130 38.000 -0.069 0.000 1.082 96 I HN 1.095 nan 8.210 nan 0.000 0.432 97 G N 0.316 109.092 108.800 -0.041 0.000 2.796 97 G HA2 -0.256 3.681 3.960 -0.038 0.000 0.226 97 G HA3 -0.256 3.681 3.960 -0.038 0.000 0.226 97 G C -0.251 174.735 174.900 0.143 0.000 1.381 97 G CA -0.043 45.075 45.100 0.030 0.000 0.867 97 G HN 0.248 nan 8.290 nan 0.000 0.552 98 M N 1.133 120.819 119.600 0.142 0.000 2.327 98 M HA 0.443 4.900 4.480 -0.038 0.000 0.298 98 M C 0.824 177.177 176.300 0.088 0.000 1.065 98 M CA -0.370 54.978 55.300 0.079 0.000 0.916 98 M CB 2.459 35.031 32.600 -0.047 0.000 1.630 98 M HN 1.084 nan 8.290 nan 0.000 0.442 99 T N -1.333 113.178 114.554 -0.071 0.000 2.754 99 T HA 0.254 4.581 4.350 -0.038 0.000 0.286 99 T C 0.979 175.582 174.700 -0.163 0.000 0.997 99 T CA -0.477 61.572 62.100 -0.085 0.000 0.982 99 T CB 1.341 70.062 68.868 -0.245 0.000 1.027 99 T HN 0.806 nan 8.240 nan 0.000 0.529 100 K N 0.359 120.597 120.400 -0.271 0.000 2.009 100 K HA -0.121 4.177 4.320 -0.038 0.000 0.210 100 K C 2.564 178.983 176.600 -0.302 0.000 1.049 100 K CA 1.428 57.373 56.287 -0.569 0.000 0.929 100 K CB -0.954 31.221 32.500 -0.541 0.000 0.714 100 K HN 0.732 nan 8.250 nan 0.000 0.440 101 A N 1.533 124.240 122.820 -0.189 0.000 1.940 101 A HA -0.231 4.066 4.320 -0.038 0.000 0.219 101 A C 1.695 179.186 177.584 -0.156 0.000 1.176 101 A CA 2.160 54.111 52.037 -0.142 0.000 0.631 101 A CB -0.677 18.263 19.000 -0.101 0.000 0.814 101 A HN 0.418 nan 8.150 nan 0.000 0.446 102 D N -0.039 120.260 120.400 -0.169 0.000 2.104 102 D HA -0.147 4.470 4.640 -0.038 0.000 0.194 102 D C 1.949 178.124 176.300 -0.209 0.000 0.994 102 D CA 1.084 54.986 54.000 -0.164 0.000 0.830 102 D CB -0.380 40.332 40.800 -0.146 0.000 0.959 102 D HN 0.449 nan 8.370 nan 0.000 0.452 103 L N 0.520 121.598 121.223 -0.241 0.000 2.017 103 L HA -0.179 4.138 4.340 -0.038 0.000 0.208 103 L C 2.320 179.018 176.870 -0.288 0.000 1.073 103 L CA 0.677 55.338 54.840 -0.298 0.000 0.745 103 L CB -0.209 41.700 42.059 -0.250 0.000 0.894 103 L HN 0.068 nan 8.230 nan 0.000 0.432 104 I N -0.149 120.283 120.570 -0.230 0.000 2.252 104 I HA -0.242 3.905 4.170 -0.038 0.000 0.245 104 I C 2.118 178.157 176.117 -0.129 0.000 1.102 104 I CA 1.392 62.569 61.300 -0.205 0.000 1.385 104 I CB -1.603 36.256 38.000 -0.235 0.000 1.064 104 I HN 0.337 nan 8.210 nan 0.000 0.414 105 N N 1.308 119.932 118.700 -0.127 0.000 2.250 105 N HA -0.097 4.620 4.740 -0.038 0.000 0.181 105 N C 1.520 176.973 175.510 -0.095 0.000 1.017 105 N CA 0.938 53.938 53.050 -0.083 0.000 0.866 105 N CB -0.341 38.101 38.487 -0.075 0.000 0.985 105 N HN 0.358 nan 8.380 nan 0.000 0.429 106 N N -0.037 118.560 118.700 -0.173 0.000 2.395 106 N HA 0.065 4.782 4.740 -0.038 0.000 0.175 106 N C 0.072 175.399 175.510 -0.305 0.000 1.029 106 N CA 0.337 53.259 53.050 -0.214 0.000 0.897 106 N CB 0.218 38.537 38.487 -0.280 0.000 0.991 106 N HN 0.096 nan 8.380 nan 0.000 0.441 107 L N -0.239 120.734 121.223 -0.416 0.000 3.108 107 L HA 0.477 4.794 4.340 -0.038 0.000 0.251 107 L C 1.186 177.912 176.870 -0.239 0.000 1.315 107 L CA -0.175 54.315 54.840 -0.582 0.000 1.048 107 L CB 0.551 41.790 42.059 -1.366 0.000 1.432 107 L HN 0.225 nan 8.230 nan 0.000 0.543 108 G N -1.335 107.527 108.800 0.102 0.000 3.288 108 G HA2 -0.273 3.664 3.960 -0.038 0.000 0.195 108 G HA3 -0.273 3.664 3.960 -0.038 0.000 0.195 108 G C 1.065 176.224 174.900 0.431 0.000 1.093 108 G CA 0.392 45.737 45.100 0.408 0.000 0.852 108 G HN 0.272 nan 8.290 nan 0.000 0.453 109 T N -0.565 114.158 114.554 0.282 0.000 2.937 109 T HA 0.373 4.701 4.350 -0.038 0.000 0.260 109 T C 1.169 175.960 174.700 0.151 0.000 1.051 109 T CA 0.801 63.037 62.100 0.226 0.000 1.141 109 T CB 0.137 69.093 68.868 0.147 0.000 0.879 109 T HN 0.235 nan 8.240 nan 0.000 0.459 110 I N 2.740 123.374 120.570 0.107 0.000 2.396 110 I HA 0.545 4.693 4.170 -0.038 0.000 0.292 110 I C 1.034 177.204 176.117 0.089 0.000 0.999 110 I CA -1.547 59.799 61.300 0.077 0.000 1.310 110 I CB 0.349 38.372 38.000 0.039 0.000 1.404 110 I HN 0.343 nan 8.210 nan 0.000 0.496 111 A N 7.801 130.667 122.820 0.077 0.000 2.520 111 A HA 0.192 4.489 4.320 -0.038 0.000 0.235 111 A C 0.292 177.917 177.584 0.068 0.000 1.065 111 A CA -0.037 52.044 52.037 0.074 0.000 0.764 111 A CB 0.128 19.164 19.000 0.060 0.000 1.002 111 A HN 0.593 nan 8.150 nan 0.000 0.502 112 K N 1.486 121.932 120.400 0.076 0.000 2.221 112 K HA 0.266 4.564 4.320 -0.038 0.000 0.258 112 K C 1.248 177.895 176.600 0.079 0.000 0.944 112 K CA 0.203 56.536 56.287 0.078 0.000 0.823 112 K CB 1.708 34.270 32.500 0.102 0.000 1.113 112 K HN 0.830 nan 8.250 nan 0.000 0.431 113 S N 0.840 116.581 115.700 0.069 0.000 2.442 113 S HA -0.092 4.355 4.470 -0.038 0.000 0.236 113 S C 1.503 176.167 174.600 0.106 0.000 1.007 113 S CA 1.250 59.492 58.200 0.070 0.000 0.965 113 S CB -0.061 63.167 63.200 0.046 0.000 0.773 113 S HN 0.724 nan 8.310 nan 0.000 0.504 114 G N 0.489 109.374 108.800 0.142 0.000 2.887 114 G HA2 0.123 4.060 3.960 -0.038 0.000 0.211 114 G HA3 0.123 4.060 3.960 -0.038 0.000 0.211 114 G C 1.204 176.275 174.900 0.286 0.000 1.152 114 G CA 0.586 45.842 45.100 0.260 0.000 0.769 114 G HN 0.524 nan 8.290 nan 0.000 0.541 115 T N 1.473 116.134 114.554 0.177 0.000 2.635 115 T HA -0.171 4.157 4.350 -0.038 0.000 0.267 115 T C 2.285 177.046 174.700 0.102 0.000 1.040 115 T CA 1.576 63.756 62.100 0.134 0.000 1.156 115 T CB -0.153 68.757 68.868 0.070 0.000 0.863 115 T HN 0.305 nan 8.240 nan 0.000 0.430 116 K N 1.115 121.567 120.400 0.087 0.000 2.057 116 K HA 0.040 4.338 4.320 -0.038 0.000 0.207 116 K C 2.718 179.350 176.600 0.055 0.000 1.049 116 K CA 1.158 57.476 56.287 0.053 0.000 0.931 116 K CB -0.344 32.187 32.500 0.052 0.000 0.714 116 K HN 0.317 nan 8.250 nan 0.000 0.440 117 A N 1.019 123.920 122.820 0.136 0.000 1.877 117 A HA -0.183 4.114 4.320 -0.038 0.000 0.216 117 A C 2.012 179.591 177.584 -0.007 0.000 1.186 117 A CA 1.246 53.398 52.037 0.192 0.000 0.620 117 A CB -0.678 18.589 19.000 0.446 0.000 0.822 117 A HN 0.329 nan 8.150 nan 0.000 0.443 118 F N 0.293 120.012 119.950 -0.385 0.000 2.146 118 F HA -0.114 4.400 4.527 -0.021 0.000 0.298 118 F C 2.318 177.863 175.800 -0.425 0.000 1.096 118 F CA 1.653 59.135 58.000 -0.864 0.000 1.275 118 F CB -0.371 38.153 39.000 -0.793 0.000 1.008 118 F HN 0.137 nan 8.300 nan 0.000 0.480 119 M N -0.367 119.024 119.600 -0.348 0.000 2.117 119 M HA -0.214 4.244 4.480 -0.038 0.000 0.262 119 M C 2.118 178.255 176.300 -0.272 0.000 1.065 119 M CA 1.756 56.853 55.300 -0.339 0.000 1.114 119 M CB -0.627 31.878 32.600 -0.158 0.000 1.361 119 M HN 0.166 nan 8.290 nan 0.000 0.408 120 E N 0.351 120.445 120.200 -0.177 0.000 2.077 120 E HA -0.161 4.166 4.350 -0.038 0.000 0.193 120 E C 2.075 178.588 176.600 -0.145 0.000 0.989 120 E CA 1.225 57.558 56.400 -0.112 0.000 0.800 120 E CB -0.073 29.602 29.700 -0.041 0.000 0.746 120 E HN 0.494 nan 8.360 nan 0.000 0.452 121 A N 0.978 123.668 122.820 -0.217 0.000 1.902 121 A HA -0.162 4.136 4.320 -0.038 0.000 0.217 121 A C 2.147 179.579 177.584 -0.254 0.000 1.181 121 A CA 1.007 52.927 52.037 -0.194 0.000 0.623 121 A CB -0.550 18.326 19.000 -0.207 0.000 0.818 121 A HN 0.152 nan 8.150 nan 0.000 0.443 122 L N -1.139 119.810 121.223 -0.456 0.000 2.056 122 L HA -0.230 4.087 4.340 -0.038 0.000 0.207 122 L C 2.864 179.642 176.870 -0.154 0.000 1.078 122 L CA 1.519 56.146 54.840 -0.356 0.000 0.749 122 L CB -0.503 41.245 42.059 -0.517 0.000 0.901 122 L HN 0.465 nan 8.230 nan 0.000 0.433 123 Q N -0.483 119.226 119.800 -0.151 0.000 2.234 123 Q HA -0.171 4.146 4.340 -0.038 0.000 0.206 123 Q C 2.096 178.062 176.000 -0.056 0.000 0.980 123 Q CA 1.538 57.290 55.803 -0.085 0.000 0.869 123 Q CB -0.177 28.513 28.738 -0.080 0.000 0.912 123 Q HN 0.537 nan 8.270 nan 0.000 0.436 124 A N -0.548 122.236 122.820 -0.059 0.000 2.208 124 A HA 0.316 4.613 4.320 -0.038 0.000 0.209 124 A C 1.376 178.953 177.584 -0.011 0.000 1.161 124 A CA 0.806 52.827 52.037 -0.027 0.000 0.782 124 A CB -0.016 18.974 19.000 -0.017 0.000 0.816 124 A HN 0.431 nan 8.150 nan 0.000 0.477 125 G N -2.173 106.618 108.800 -0.015 0.000 2.143 125 G HA2 0.202 4.139 3.960 -0.038 0.000 0.175 125 G HA3 0.202 4.139 3.960 -0.038 0.000 0.175 125 G C 0.342 175.264 174.900 0.037 0.000 1.004 125 G CA 0.054 45.164 45.100 0.017 0.000 0.671 125 G HN 1.417 nan 8.290 nan 0.000 0.512 126 A N -0.150 122.678 122.820 0.013 0.000 2.425 126 A HA 0.536 4.833 4.320 -0.038 0.000 0.242 126 A C 0.399 178.034 177.584 0.085 0.000 1.077 126 A CA 0.801 52.867 52.037 0.048 0.000 0.781 126 A CB 0.267 19.286 19.000 0.031 0.000 1.020 126 A HN 0.607 nan 8.150 nan 0.000 0.494 127 D N 0.211 120.679 120.400 0.113 0.000 2.345 127 D HA 0.268 4.885 4.640 -0.038 0.000 0.247 127 D C 1.230 177.598 176.300 0.113 0.000 1.108 127 D CA -0.244 53.828 54.000 0.120 0.000 0.894 127 D CB 0.397 41.261 40.800 0.106 0.000 1.203 127 D HN 0.343 nan 8.370 nan 0.000 0.430 128 I N 1.667 122.255 120.570 0.029 0.000 2.530 128 I HA -0.160 3.987 4.170 -0.038 0.000 0.257 128 I C 2.171 178.317 176.117 0.048 0.000 1.179 128 I CA 0.760 62.039 61.300 -0.035 0.000 1.440 128 I CB -1.317 36.467 38.000 -0.359 0.000 1.087 128 I HN 0.320 nan 8.210 nan 0.000 0.440 129 S N 0.914 116.632 115.700 0.029 0.000 2.407 129 S HA -0.208 4.240 4.470 -0.038 0.000 0.235 129 S C 1.986 176.608 174.600 0.037 0.000 1.036 129 S CA 1.578 59.784 58.200 0.009 0.000 1.013 129 S CB -0.272 62.942 63.200 0.023 0.000 0.820 129 S HN 0.431 nan 8.310 nan 0.000 0.476 130 M N 0.632 120.307 119.600 0.125 0.000 2.549 130 M HA 0.042 4.499 4.480 -0.038 0.000 0.260 130 M C 1.967 178.268 176.300 0.002 0.000 1.076 130 M CA 0.589 55.995 55.300 0.176 0.000 1.090 130 M CB -1.303 31.529 32.600 0.386 0.000 1.418 130 M HN 0.460 nan 8.290 nan 0.000 0.486 131 I N 0.722 121.129 120.570 -0.272 0.000 2.181 131 I HA -0.298 3.850 4.170 -0.038 0.000 0.247 131 I C 2.235 178.133 176.117 -0.364 0.000 1.081 131 I CA 1.840 62.663 61.300 -0.794 0.000 1.340 131 I CB -0.358 37.378 38.000 -0.439 0.000 1.036 131 I HN 0.334 nan 8.210 nan 0.000 0.417 132 G N -0.569 108.134 108.800 -0.161 0.000 2.476 132 G HA2 -0.326 3.611 3.960 -0.038 0.000 0.218 132 G HA3 -0.326 3.611 3.960 -0.038 0.000 0.218 132 G C 1.470 176.323 174.900 -0.078 0.000 1.164 132 G CA 0.863 45.907 45.100 -0.093 0.000 0.768 132 G HN 0.508 nan 8.290 nan 0.000 0.560 133 Q N -0.758 118.997 119.800 -0.075 0.000 2.297 133 Q HA -0.023 4.295 4.340 -0.038 0.000 0.208 133 Q C 1.750 177.571 176.000 -0.298 0.000 0.981 133 Q CA 0.828 56.528 55.803 -0.171 0.000 0.876 133 Q CB -0.162 28.450 28.738 -0.210 0.000 0.921 133 Q HN 0.610 nan 8.270 nan 0.000 0.446 134 F N -1.134 118.705 119.950 -0.184 0.000 2.797 134 F HA 0.222 4.733 4.527 -0.027 0.000 0.302 134 F C 1.495 177.238 175.800 -0.095 0.000 1.130 134 F CA 0.557 58.476 58.000 -0.135 0.000 1.387 134 F CB 0.478 39.360 39.000 -0.197 0.000 1.107 134 F HN 0.084 nan 8.300 nan 0.000 0.577 135 G N 0.596 109.404 108.800 0.013 0.000 2.143 135 G HA2 -0.268 3.670 3.960 -0.038 0.000 0.248 135 G HA3 -0.268 3.670 3.960 -0.038 0.000 0.248 135 G C 0.532 175.464 174.900 0.054 0.000 0.991 135 G CA 0.497 45.606 45.100 0.015 0.000 0.689 135 G HN 0.616 nan 8.290 nan 0.000 0.522 136 V N -2.726 117.221 119.914 0.055 0.000 2.988 136 V HA 0.701 4.798 4.120 -0.038 0.000 0.356 136 V C 1.872 178.040 176.094 0.123 0.000 1.380 136 V CA 0.887 63.287 62.300 0.167 0.000 1.184 136 V CB 0.001 31.968 31.823 0.239 0.000 1.204 136 V HN 0.781 nan 8.190 nan 0.000 0.530 137 G N 1.007 109.811 108.800 0.007 0.000 2.469 137 G HA2 -0.318 3.619 3.960 -0.038 0.000 0.220 137 G HA3 -0.318 3.619 3.960 -0.038 0.000 0.220 137 G C 1.160 176.038 174.900 -0.038 0.000 1.136 137 G CA 1.402 46.480 45.100 -0.036 0.000 0.759 137 G HN 0.632 nan 8.290 nan 0.000 0.562 138 F N 0.925 120.748 119.950 -0.212 0.000 2.147 138 F HA -0.199 4.302 4.527 -0.044 0.000 0.301 138 F C 2.296 177.918 175.800 -0.296 0.000 1.084 138 F CA 1.393 59.197 58.000 -0.326 0.000 1.268 138 F CB -0.245 38.428 39.000 -0.545 0.000 1.009 138 F HN 0.223 nan 8.300 nan 0.000 0.486 139 Y N 0.704 121.026 120.300 0.037 0.000 2.483 139 Y HA -0.159 4.366 4.550 -0.042 0.000 0.291 139 Y C 2.817 178.712 175.900 -0.009 0.000 1.143 139 Y CA 0.978 59.102 58.100 0.039 0.000 1.289 139 Y CB -1.405 37.117 38.460 0.103 0.000 0.983 139 Y HN 0.234 nan 8.280 nan 0.000 0.556 140 S N -0.391 115.312 115.700 0.004 0.000 2.469 140 S HA -0.209 4.238 4.470 -0.038 0.000 0.238 140 S C 2.283 176.832 174.600 -0.085 0.000 0.998 140 S CA 0.629 58.816 58.200 -0.023 0.000 0.957 140 S CB -0.693 62.481 63.200 -0.043 0.000 0.764 140 S HN 0.407 nan 8.310 nan 0.000 0.514 141 A N 1.018 123.688 122.820 -0.248 0.000 1.986 141 A HA -0.090 4.207 4.320 -0.038 0.000 0.220 141 A C 1.783 179.084 177.584 -0.471 0.000 1.171 141 A CA 1.434 53.218 52.037 -0.423 0.000 0.640 141 A CB -1.172 17.399 19.000 -0.715 0.000 0.811 141 A HN 0.669 nan 8.150 nan 0.000 0.451 142 Y N -0.168 120.040 120.300 -0.153 0.000 2.632 142 Y HA 0.082 4.607 4.550 -0.041 0.000 0.301 142 Y C 1.819 177.674 175.900 -0.074 0.000 1.172 142 Y CA 0.383 58.439 58.100 -0.073 0.000 1.328 142 Y CB -0.403 38.062 38.460 0.009 0.000 1.016 142 Y HN 0.221 nan 8.280 nan 0.000 0.529 143 L N -0.799 120.402 121.223 -0.036 0.000 2.141 143 L HA -0.139 4.178 4.340 -0.038 0.000 0.209 143 L C 2.025 178.829 176.870 -0.111 0.000 1.094 143 L CA 1.280 56.096 54.840 -0.039 0.000 0.763 143 L CB -0.296 41.723 42.059 -0.066 0.000 0.908 143 L HN 0.303 nan 8.230 nan 0.000 0.437 144 V N -4.990 114.746 119.914 -0.296 0.000 3.612 144 V HA 0.475 4.572 4.120 -0.038 0.000 0.268 144 V C 0.717 176.658 176.094 -0.255 0.000 1.365 144 V CA 0.029 62.130 62.300 -0.332 0.000 1.044 144 V CB 0.132 31.524 31.823 -0.720 0.000 0.820 144 V HN 0.089 nan 8.190 nan 0.000 0.444 145 A N 1.486 124.135 122.820 -0.286 0.000 2.317 145 A HA 0.671 4.968 4.320 -0.038 0.000 0.327 145 A C 0.889 178.437 177.584 -0.061 0.000 1.178 145 A CA 0.069 51.983 52.037 -0.206 0.000 0.817 145 A CB 0.993 19.784 19.000 -0.349 0.000 1.189 145 A HN 0.556 nan 8.150 nan 0.000 0.489 146 E N 1.537 121.760 120.200 0.038 0.000 2.299 146 E HA 0.069 4.397 4.350 -0.038 0.000 0.193 146 E C 0.394 177.101 176.600 0.179 0.000 0.998 146 E CA 0.615 57.087 56.400 0.119 0.000 0.851 146 E CB 0.202 29.955 29.700 0.088 0.000 0.795 146 E HN 0.489 nan 8.360 nan 0.000 0.492 147 K N 0.546 121.025 120.400 0.131 0.000 2.542 147 K HA 0.402 4.699 4.320 -0.038 0.000 0.259 147 K C -2.025 174.697 176.600 0.204 0.000 0.932 147 K CA -0.636 55.761 56.287 0.182 0.000 0.820 147 K CB 2.717 35.245 32.500 0.047 0.000 1.345 147 K HN -0.050 nan 8.250 nan 0.000 0.432 148 V N 2.347 122.410 119.914 0.248 0.000 2.638 148 V HA 0.475 4.572 4.120 -0.038 0.000 0.306 148 V C -0.892 175.478 176.094 0.460 0.000 1.052 148 V CA -0.667 61.793 62.300 0.267 0.000 0.885 148 V CB 2.126 34.011 31.823 0.103 0.000 0.999 148 V HN 0.878 nan 8.190 nan 0.000 0.424 149 T N 3.830 118.630 114.554 0.410 0.000 2.792 149 T HA 0.624 4.951 4.350 -0.038 0.000 0.280 149 T C -0.573 174.356 174.700 0.382 0.000 0.990 149 T CA -0.467 61.880 62.100 0.412 0.000 0.960 149 T CB 1.713 70.788 68.868 0.345 0.000 0.939 149 T HN 0.339 nan 8.240 nan 0.000 0.439 150 V N 5.017 125.208 119.914 0.462 0.000 2.378 150 V HA 0.447 4.544 4.120 -0.038 0.000 0.288 150 V C -0.588 175.647 176.094 0.234 0.000 1.016 150 V CA -0.907 61.562 62.300 0.282 0.000 0.840 150 V CB 1.262 33.168 31.823 0.138 0.000 0.994 150 V HN 0.724 nan 8.190 nan 0.000 0.431 151 I N 3.977 124.642 120.570 0.158 0.000 2.377 151 I HA 0.634 4.781 4.170 -0.038 0.000 0.293 151 I C 0.216 176.394 176.117 0.102 0.000 0.987 151 I CA 0.007 61.389 61.300 0.137 0.000 1.185 151 I CB 1.534 39.596 38.000 0.102 0.000 1.341 151 I HN 0.647 nan 8.210 nan 0.000 0.455 152 T N 5.246 119.870 114.554 0.117 0.000 2.923 152 T HA 0.592 4.920 4.350 -0.038 0.000 0.311 152 T C -1.207 173.557 174.700 0.106 0.000 1.183 152 T CA -0.635 61.521 62.100 0.093 0.000 1.020 152 T CB 1.664 70.578 68.868 0.075 0.000 1.165 152 T HN 0.549 nan 8.240 nan 0.000 0.482 153 K N 2.430 122.874 120.400 0.073 0.000 2.541 153 K HA 0.528 4.826 4.320 -0.038 0.000 0.250 153 K C -1.657 174.992 176.600 0.082 0.000 0.950 153 K CA -0.652 55.674 56.287 0.064 0.000 0.805 153 K CB 1.026 33.533 32.500 0.011 0.000 1.166 153 K HN 0.790 nan 8.250 nan 0.000 0.430 154 H N 2.852 121.943 119.070 0.034 0.000 2.529 154 H HA 0.423 4.954 4.556 -0.042 0.000 0.348 154 H C 0.565 175.901 175.328 0.014 0.000 1.152 154 H CA -0.583 55.478 56.048 0.022 0.000 1.202 154 H CB 1.307 31.092 29.762 0.038 0.000 1.562 154 H HN 0.671 nan 8.280 nan 0.000 0.515 155 N N 2.315 120.909 118.700 -0.175 0.000 2.061 155 N HA -0.168 4.549 4.740 -0.038 0.000 0.193 155 N C -0.103 175.504 175.510 0.162 0.000 1.030 155 N CA 1.733 54.776 53.050 -0.011 0.000 0.856 155 N CB -0.050 38.377 38.487 -0.100 0.000 1.023 155 N HN 0.687 nan 8.380 nan 0.000 0.424 156 D N -0.022 120.598 120.400 0.366 0.000 2.722 156 D HA 0.182 4.800 4.640 -0.038 0.000 0.239 156 D C -0.611 175.766 176.300 0.128 0.000 1.249 156 D CA -0.071 54.032 54.000 0.173 0.000 0.830 156 D CB 0.395 41.266 40.800 0.118 0.000 1.025 156 D HN 0.093 nan 8.370 nan 0.000 0.486 157 D N 0.101 120.589 120.400 0.147 0.000 2.652 157 D HA 0.131 4.748 4.640 -0.038 0.000 0.285 157 D C -0.612 175.709 176.300 0.036 0.000 1.173 157 D CA -0.589 53.485 54.000 0.122 0.000 0.981 157 D CB 1.506 42.429 40.800 0.206 0.000 1.440 157 D HN -0.006 nan 8.370 nan 0.000 0.485 158 E N -0.086 120.056 120.200 -0.096 0.000 2.302 158 E HA 0.268 4.595 4.350 -0.038 0.000 0.255 158 E C -0.376 175.963 176.600 -0.435 0.000 1.099 158 E CA -0.713 55.539 56.400 -0.246 0.000 0.929 158 E CB 0.922 30.449 29.700 -0.288 0.000 1.203 158 E HN 0.336 nan 8.360 nan 0.000 0.459 159 Q N 0.323 119.924 119.800 -0.331 0.000 2.314 159 Q HA 0.176 4.494 4.340 -0.038 0.000 0.258 159 Q C -1.579 174.199 176.000 -0.369 0.000 0.954 159 Q CA -0.077 55.587 55.803 -0.232 0.000 0.890 159 Q CB 0.400 29.083 28.738 -0.093 0.000 1.210 159 Q HN 0.420 nan 8.270 nan 0.000 0.410 160 Y N 0.775 121.116 120.300 0.068 0.000 2.562 160 Y HA 0.673 5.201 4.550 -0.037 0.000 0.343 160 Y C -0.300 175.670 175.900 0.117 0.000 1.025 160 Y CA -0.998 57.157 58.100 0.092 0.000 1.082 160 Y CB 2.194 40.712 38.460 0.098 0.000 1.264 160 Y HN 0.663 nan 8.280 nan 0.000 0.478 161 A N 1.888 124.899 122.820 0.318 0.000 2.319 161 A HA 0.526 4.824 4.320 -0.038 0.000 0.310 161 A C -1.868 175.923 177.584 0.345 0.000 1.152 161 A CA -0.543 51.661 52.037 0.278 0.000 0.783 161 A CB 0.262 19.380 19.000 0.196 0.000 1.184 161 A HN 0.848 nan 8.150 nan 0.000 0.474 162 W N 2.259 123.645 121.300 0.143 0.000 2.551 162 W HA 0.673 5.318 4.660 -0.025 0.000 0.330 162 W C -0.285 176.339 176.519 0.176 0.000 1.063 162 W CA -0.201 57.228 57.345 0.141 0.000 1.222 162 W CB 1.019 30.495 29.460 0.027 0.000 1.349 162 W HN 0.758 nan 8.180 nan 0.000 0.536 163 E N 3.681 123.696 120.200 -0.308 0.000 2.372 163 E HA 0.493 4.821 4.350 -0.038 0.000 0.279 163 E C -1.831 174.409 176.600 -0.600 0.000 0.946 163 E CA -0.661 55.586 56.400 -0.255 0.000 0.769 163 E CB 2.194 31.894 29.700 0.000 0.000 1.230 163 E HN 0.262 nan 8.360 nan 0.000 0.442 164 S N 1.267 116.813 115.700 -0.256 0.000 2.543 164 S HA 0.355 4.802 4.470 -0.038 0.000 0.271 164 S C -0.939 173.828 174.600 0.277 0.000 1.148 164 S CA -0.507 57.692 58.200 -0.002 0.000 0.914 164 S CB 1.709 64.969 63.200 0.100 0.000 1.096 164 S HN 0.344 nan 8.310 nan 0.000 0.471 165 S N 2.664 118.488 115.700 0.207 0.000 2.574 165 S HA 0.627 5.075 4.470 -0.038 0.000 0.242 165 S C 0.791 175.508 174.600 0.195 0.000 0.982 165 S CA 0.283 58.625 58.200 0.235 0.000 0.977 165 S CB -0.176 63.094 63.200 0.117 0.000 0.814 165 S HN 1.505 nan 8.310 nan 0.000 0.464 166 A N 1.166 124.086 122.820 0.166 0.000 5.570 166 A HA 0.103 4.400 4.320 -0.038 0.000 0.277 166 A C 1.430 179.084 177.584 0.117 0.000 2.110 166 A CA 0.494 52.549 52.037 0.031 0.000 0.715 166 A CB -1.879 17.007 19.000 -0.190 0.000 1.145 166 A HN 1.754 nan 8.150 nan 0.000 0.356 167 G N -1.901 106.932 108.800 0.055 0.000 2.168 167 G HA2 0.340 4.278 3.960 -0.038 0.000 0.263 167 G HA3 0.340 4.278 3.960 -0.038 0.000 0.263 167 G C 1.399 176.363 174.900 0.107 0.000 0.977 167 G CA 1.081 46.221 45.100 0.067 0.000 0.659 167 G HN 3.182 nan 8.290 nan 0.000 0.533 168 G N -2.445 106.474 108.800 0.198 0.000 2.175 168 G HA2 0.066 4.003 3.960 -0.038 0.000 0.244 168 G HA3 0.066 4.003 3.960 -0.038 0.000 0.244 168 G C 0.254 175.378 174.900 0.374 0.000 0.982 168 G CA 0.798 46.079 45.100 0.302 0.000 0.641 168 G HN 1.817 nan 8.290 nan 0.000 0.527 169 S N -0.723 115.147 115.700 0.284 0.000 2.632 169 S HA 0.915 5.362 4.470 -0.038 0.000 0.289 169 S C -0.668 173.911 174.600 -0.036 0.000 1.115 169 S CA -0.205 57.995 58.200 0.000 0.000 0.889 169 S CB 2.105 65.266 63.200 -0.065 0.000 1.116 169 S HN 1.304 nan 8.310 nan 0.000 0.486 170 F N -0.866 118.852 119.950 -0.385 0.000 2.662 170 F HA 0.843 5.351 4.527 -0.033 0.000 0.312 170 F C -0.430 175.194 175.800 -0.293 0.000 1.113 170 F CA -0.927 56.772 58.000 -0.502 0.000 0.951 170 F CB 1.043 39.502 39.000 -0.903 0.000 1.344 170 F HN 0.551 nan 8.300 nan 0.000 0.462 171 T N -0.268 114.220 114.554 -0.109 0.000 2.912 171 T HA 0.832 5.159 4.350 -0.038 0.000 0.288 171 T C -1.329 173.452 174.700 0.134 0.000 1.030 171 T CA -0.813 61.281 62.100 -0.009 0.000 1.020 171 T CB 1.714 70.560 68.868 -0.037 0.000 1.056 171 T HN 0.750 nan 8.240 nan 0.000 0.480 172 V N 2.771 122.844 119.914 0.265 0.000 2.709 172 V HA 0.807 4.904 4.120 -0.038 0.000 0.308 172 V C -0.267 175.980 176.094 0.254 0.000 1.062 172 V CA -1.005 61.483 62.300 0.314 0.000 0.901 172 V CB 1.807 33.856 31.823 0.377 0.000 1.003 172 V HN 1.192 nan 8.190 nan 0.000 0.425 173 R N 1.202 121.861 120.500 0.265 0.000 2.739 173 R HA 0.599 4.916 4.340 -0.038 0.000 0.271 173 R C -1.000 175.479 176.300 0.298 0.000 1.010 173 R CA -0.679 55.561 56.100 0.233 0.000 0.897 173 R CB 1.651 32.037 30.300 0.142 0.000 1.236 173 R HN 0.455 nan 8.270 nan 0.000 0.466 174 T N 1.662 116.351 114.554 0.226 0.000 2.888 174 T HA -0.015 4.312 4.350 -0.038 0.000 0.301 174 T C -0.442 174.285 174.700 0.045 0.000 1.001 174 T CA 0.502 62.646 62.100 0.074 0.000 1.147 174 T CB 0.414 69.288 68.868 0.009 0.000 0.931 174 T HN 0.436 nan 8.240 nan 0.000 0.541 175 D N 2.102 122.502 120.400 0.001 0.000 2.316 175 D HA 0.150 4.767 4.640 -0.038 0.000 0.245 175 D C 1.297 177.596 176.300 -0.001 0.000 1.171 175 D CA -0.362 53.654 54.000 0.027 0.000 0.856 175 D CB 0.923 41.750 40.800 0.045 0.000 1.090 175 D HN 0.554 nan 8.370 nan 0.000 0.476 176 T N 0.450 115.012 114.554 0.014 0.000 3.107 176 T HA 0.304 4.632 4.350 -0.038 0.000 0.249 176 T C 1.134 175.840 174.700 0.010 0.000 1.096 176 T CA -0.170 61.933 62.100 0.006 0.000 1.012 176 T CB 0.131 69.005 68.868 0.010 0.000 0.977 176 T HN 0.258 nan 8.240 nan 0.000 0.527 177 G N 1.794 110.605 108.800 0.018 0.000 2.489 177 G HA2 0.347 4.285 3.960 -0.038 0.000 0.271 177 G HA3 0.347 4.285 3.960 -0.038 0.000 0.271 177 G C -0.248 174.659 174.900 0.011 0.000 1.427 177 G CA -0.813 44.299 45.100 0.020 0.000 1.057 177 G HN 0.692 nan 8.290 nan 0.000 0.532 178 E N 0.681 120.888 120.200 0.012 0.000 2.415 178 E HA 0.179 4.506 4.350 -0.038 0.000 0.260 178 E C -2.343 174.257 176.600 0.001 0.000 1.016 178 E CA -1.222 55.180 56.400 0.004 0.000 0.924 178 E CB 0.443 30.144 29.700 0.001 0.000 0.961 178 E HN 0.004 nan 8.360 nan 0.000 0.459 179 P HA 0.077 nan 4.420 nan 0.000 0.275 179 P C -0.550 176.744 177.300 -0.010 0.000 1.227 179 P CA 0.042 63.136 63.100 -0.010 0.000 0.781 179 P CB 0.641 32.332 31.700 -0.015 0.000 0.906 180 M N 0.090 119.685 119.600 -0.009 0.000 2.508 180 M HA 0.585 5.042 4.480 -0.038 0.000 0.327 180 M C 1.114 177.402 176.300 -0.020 0.000 1.160 180 M CA -0.611 54.682 55.300 -0.011 0.000 0.980 180 M CB 1.870 34.468 32.600 -0.003 0.000 1.693 180 M HN 0.298 nan 8.290 nan 0.000 0.452 181 G N 1.560 110.345 108.800 -0.026 0.000 2.421 181 G HA2 -0.046 3.891 3.960 -0.038 0.000 0.216 181 G HA3 -0.046 3.891 3.960 -0.038 0.000 0.216 181 G C 0.582 175.456 174.900 -0.044 0.000 1.171 181 G CA 0.459 45.538 45.100 -0.035 0.000 0.775 181 G HN 0.791 nan 8.290 nan 0.000 0.543 182 R N -1.940 118.528 120.500 -0.053 0.000 2.644 182 R HA 0.502 4.819 4.340 -0.038 0.000 0.257 182 R C -0.538 175.723 176.300 -0.066 0.000 1.082 182 R CA 0.255 56.315 56.100 -0.065 0.000 0.927 182 R CB 0.632 30.872 30.300 -0.099 0.000 1.258 182 R HN 0.919 nan 8.270 nan 0.000 0.459 183 G N 0.832 109.600 108.800 -0.053 0.000 2.315 183 G HA2 0.069 4.007 3.960 -0.038 0.000 0.296 183 G HA3 0.069 4.007 3.960 -0.038 0.000 0.296 183 G C -1.557 173.333 174.900 -0.016 0.000 1.289 183 G CA -0.413 44.658 45.100 -0.049 0.000 0.996 183 G HN 0.583 nan 8.290 nan 0.000 0.487 184 T N 0.299 114.846 114.554 -0.011 0.000 2.916 184 T HA 0.644 4.972 4.350 -0.038 0.000 0.298 184 T C -0.640 174.072 174.700 0.021 0.000 1.031 184 T CA -0.559 61.544 62.100 0.005 0.000 0.993 184 T CB 1.968 70.826 68.868 -0.017 0.000 1.045 184 T HN 0.712 nan 8.240 nan 0.000 0.454 185 K N 2.615 123.038 120.400 0.039 0.000 2.450 185 K HA 0.650 4.947 4.320 -0.038 0.000 0.257 185 K C -1.442 175.201 176.600 0.071 0.000 0.953 185 K CA -0.599 55.717 56.287 0.049 0.000 0.844 185 K CB 1.072 33.600 32.500 0.047 0.000 1.103 185 K HN 0.360 nan 8.250 nan 0.000 0.429 186 V N 6.484 126.440 119.914 0.069 0.000 2.370 186 V HA 0.406 4.503 4.120 -0.038 0.000 0.283 186 V C -0.203 175.923 176.094 0.053 0.000 1.023 186 V CA -0.711 61.644 62.300 0.092 0.000 0.857 186 V CB 1.176 33.059 31.823 0.099 0.000 0.985 186 V HN 0.688 nan 8.190 nan 0.000 0.443 187 I N 6.286 126.887 120.570 0.052 0.000 2.328 187 I HA 0.397 4.545 4.170 -0.038 0.000 0.287 187 I C -0.455 175.595 176.117 -0.112 0.000 1.012 187 I CA -0.254 61.016 61.300 -0.050 0.000 1.195 187 I CB 1.206 39.165 38.000 -0.069 0.000 1.350 187 I HN 0.353 nan 8.210 nan 0.000 0.464 188 L N 6.570 127.696 121.223 -0.163 0.000 2.257 188 L HA 0.365 4.683 4.340 -0.038 0.000 0.290 188 L C -0.504 176.229 176.870 -0.228 0.000 1.044 188 L CA -0.638 54.095 54.840 -0.179 0.000 0.810 188 L CB 0.330 42.270 42.059 -0.199 0.000 1.193 188 L HN 0.535 nan 8.230 nan 0.000 0.425 189 H N 3.987 123.024 119.070 -0.055 0.000 2.820 189 H HA 0.344 4.877 4.556 -0.038 0.000 0.278 189 H C -0.269 175.031 175.328 -0.047 0.000 1.142 189 H CA -0.322 55.712 56.048 -0.023 0.000 1.346 189 H CB 0.448 30.214 29.762 0.007 0.000 1.438 189 H HN 0.401 nan 8.280 nan 0.000 0.473 190 L N 3.023 124.259 121.223 0.021 0.000 2.426 190 L HA 0.155 4.472 4.340 -0.038 0.000 0.271 190 L C 0.649 177.535 176.870 0.027 0.000 1.169 190 L CA -0.349 54.484 54.840 -0.011 0.000 0.836 190 L CB 0.541 42.596 42.059 -0.007 0.000 1.112 190 L HN 0.511 nan 8.230 nan 0.000 0.465 191 K N 1.261 121.671 120.400 0.016 0.000 2.380 191 K HA -0.048 4.249 4.320 -0.038 0.000 0.267 191 K C 1.050 177.675 176.600 0.042 0.000 0.990 191 K CA -0.092 56.217 56.287 0.037 0.000 0.946 191 K CB 0.654 33.177 32.500 0.038 0.000 0.937 191 K HN 0.593 nan 8.250 nan 0.000 0.491 192 E N 1.355 121.581 120.200 0.043 0.000 2.130 192 E HA -0.268 4.060 4.350 -0.038 0.000 0.196 192 E C 0.736 177.359 176.600 0.038 0.000 0.998 192 E CA 2.003 58.426 56.400 0.039 0.000 0.806 192 E CB -0.220 29.501 29.700 0.035 0.000 0.738 192 E HN 0.661 nan 8.360 nan 0.000 0.459 193 D N -0.285 120.143 120.400 0.046 0.000 2.325 193 D HA -0.054 4.564 4.640 -0.038 0.000 0.225 193 D C 0.536 176.870 176.300 0.056 0.000 1.096 193 D CA 0.082 54.111 54.000 0.049 0.000 0.844 193 D CB 0.015 40.852 40.800 0.062 0.000 0.925 193 D HN 0.131 nan 8.370 nan 0.000 0.513 194 Q N 0.225 120.064 119.800 0.064 0.000 2.165 194 Q HA 0.090 4.407 4.340 -0.038 0.000 0.245 194 Q C 1.057 177.110 176.000 0.089 0.000 0.841 194 Q CA 0.171 56.040 55.803 0.110 0.000 1.078 194 Q CB 0.693 29.518 28.738 0.145 0.000 1.169 194 Q HN 0.447 nan 8.270 nan 0.000 0.475 195 T N -2.523 112.044 114.554 0.022 0.000 3.113 195 T HA -0.104 4.223 4.350 -0.038 0.000 0.263 195 T C 1.426 176.096 174.700 -0.048 0.000 1.143 195 T CA 0.860 62.966 62.100 0.010 0.000 1.090 195 T CB 0.008 68.883 68.868 0.012 0.000 0.922 195 T HN 0.486 nan 8.240 nan 0.000 0.521 196 E N 0.280 120.376 120.200 -0.173 0.000 2.268 196 E HA -0.185 4.143 4.350 -0.038 0.000 0.195 196 E C 0.758 177.178 176.600 -0.300 0.000 0.995 196 E CA 0.774 57.009 56.400 -0.276 0.000 0.836 196 E CB -0.698 28.747 29.700 -0.425 0.000 0.763 196 E HN 0.676 nan 8.360 nan 0.000 0.491 197 Y N 0.818 121.161 120.300 0.073 0.000 2.519 197 Y HA 0.185 4.714 4.550 -0.034 0.000 0.311 197 Y C 1.464 177.415 175.900 0.085 0.000 1.207 197 Y CA 0.299 58.468 58.100 0.115 0.000 1.289 197 Y CB 0.064 38.652 38.460 0.214 0.000 1.059 197 Y HN 0.048 nan 8.280 nan 0.000 0.507 198 L N -0.843 120.448 121.223 0.113 0.000 2.664 198 L HA 0.161 4.479 4.340 -0.038 0.000 0.233 198 L C 0.411 177.311 176.870 0.050 0.000 1.113 198 L CA 0.046 54.935 54.840 0.082 0.000 0.896 198 L CB 0.244 42.336 42.059 0.055 0.000 1.163 198 L HN -0.032 nan 8.230 nan 0.000 0.497 199 E N 1.499 121.716 120.200 0.028 0.000 2.283 199 E HA 0.012 4.339 4.350 -0.038 0.000 0.278 199 E C 0.785 177.399 176.600 0.022 0.000 1.027 199 E CA -0.094 56.313 56.400 0.012 0.000 0.843 199 E CB 1.298 30.988 29.700 -0.016 0.000 1.062 199 E HN 0.183 nan 8.360 nan 0.000 0.401 200 E N 4.550 124.759 120.200 0.015 0.000 2.085 200 E HA -0.273 4.054 4.350 -0.038 0.000 0.194 200 E C 1.664 178.267 176.600 0.004 0.000 0.994 200 E CA 1.047 57.453 56.400 0.010 0.000 0.801 200 E CB -0.151 29.549 29.700 -0.000 0.000 0.743 200 E HN 0.398 nan 8.360 nan 0.000 0.453 201 R N 1.012 121.511 120.500 -0.001 0.000 2.081 201 R HA -0.129 4.188 4.340 -0.038 0.000 0.235 201 R C 2.580 178.882 176.300 0.003 0.000 1.131 201 R CA 1.759 57.856 56.100 -0.005 0.000 0.960 201 R CB -0.118 30.176 30.300 -0.009 0.000 0.856 201 R HN 0.068 nan 8.270 nan 0.000 0.436 202 R N 0.652 121.156 120.500 0.006 0.000 2.092 202 R HA 0.000 4.317 4.340 -0.038 0.000 0.231 202 R C 2.057 178.402 176.300 0.074 0.000 1.119 202 R CA 1.340 57.452 56.100 0.021 0.000 0.970 202 R CB -0.353 29.927 30.300 -0.032 0.000 0.864 202 R HN 0.301 nan 8.270 nan 0.000 0.440 203 I N 0.444 121.060 120.570 0.076 0.000 2.252 203 I HA -0.255 3.892 4.170 -0.038 0.000 0.245 203 I C 2.063 178.199 176.117 0.031 0.000 1.102 203 I CA 1.426 62.775 61.300 0.082 0.000 1.385 203 I CB -0.216 37.827 38.000 0.072 0.000 1.064 203 I HN 0.160 nan 8.210 nan 0.000 0.414 204 K N 0.477 120.882 120.400 0.009 0.000 2.057 204 K HA -0.238 4.059 4.320 -0.038 0.000 0.207 204 K C 2.045 178.635 176.600 -0.016 0.000 1.049 204 K CA 1.503 57.780 56.287 -0.017 0.000 0.931 204 K CB -0.216 32.268 32.500 -0.026 0.000 0.714 204 K HN 0.331 nan 8.250 nan 0.000 0.440 205 E N 1.544 121.744 120.200 -0.001 0.000 2.049 205 E HA -0.232 4.096 4.350 -0.038 0.000 0.198 205 E C 2.067 178.669 176.600 0.003 0.000 1.007 205 E CA 1.806 58.205 56.400 -0.002 0.000 0.809 205 E CB -0.172 29.538 29.700 0.017 0.000 0.749 205 E HN 0.442 nan 8.360 nan 0.000 0.450 206 I N -1.790 118.811 120.570 0.052 0.000 2.546 206 I HA -0.116 4.031 4.170 -0.038 0.000 0.255 206 I C 2.101 178.248 176.117 0.049 0.000 1.163 206 I CA 0.624 61.985 61.300 0.101 0.000 1.457 206 I CB -0.180 37.911 38.000 0.151 0.000 1.092 206 I HN -0.028 nan 8.210 nan 0.000 0.434 207 V N 1.782 121.691 119.914 -0.009 0.000 2.358 207 V HA -0.226 3.872 4.120 -0.038 0.000 0.246 207 V C 2.724 178.774 176.094 -0.074 0.000 1.047 207 V CA 2.234 64.510 62.300 -0.041 0.000 1.035 207 V CB -0.711 31.082 31.823 -0.049 0.000 0.658 207 V HN 0.413 nan 8.190 nan 0.000 0.452 208 K N 0.912 121.263 120.400 -0.082 0.000 2.057 208 K HA -0.185 4.112 4.320 -0.038 0.000 0.207 208 K C 2.152 178.656 176.600 -0.161 0.000 1.049 208 K CA 1.744 57.961 56.287 -0.117 0.000 0.931 208 K CB -0.330 32.114 32.500 -0.093 0.000 0.714 208 K HN 0.396 nan 8.250 nan 0.000 0.440 209 K N -1.132 119.159 120.400 -0.183 0.000 2.062 209 K HA -0.114 4.183 4.320 -0.038 0.000 0.205 209 K C 1.404 177.743 176.600 -0.436 0.000 1.051 209 K CA 1.359 57.443 56.287 -0.338 0.000 0.941 209 K CB -0.010 32.215 32.500 -0.459 0.000 0.719 209 K HN 0.359 nan 8.250 nan 0.000 0.440 210 H N -1.605 117.418 119.070 -0.077 0.000 2.855 210 H HA 0.225 4.758 4.556 -0.038 0.000 0.259 210 H C 0.158 175.440 175.328 -0.077 0.000 0.972 210 H CA 0.206 56.213 56.048 -0.068 0.000 1.213 210 H CB 1.160 30.875 29.762 -0.078 0.000 1.451 210 H HN -0.001 nan 8.280 nan 0.000 0.484 211 S N 2.600 118.290 115.700 -0.016 0.000 2.422 211 S HA 0.022 4.470 4.470 -0.038 0.000 0.226 211 S C 1.254 175.771 174.600 -0.137 0.000 1.242 211 S CA -0.431 57.742 58.200 -0.046 0.000 1.231 211 S CB 0.586 63.767 63.200 -0.030 0.000 1.067 211 S HN 0.375 nan 8.310 nan 0.000 0.462 212 Q N 0.440 120.054 119.800 -0.309 0.000 2.280 212 Q HA 0.203 4.520 4.340 -0.038 0.000 0.201 212 Q C -0.169 175.415 176.000 -0.693 0.000 0.890 212 Q CA 0.346 55.834 55.803 -0.525 0.000 0.947 212 Q CB -0.508 27.840 28.738 -0.650 0.000 1.081 212 Q HN 0.626 nan 8.270 nan 0.000 0.502 213 F N 0.841 120.786 119.950 -0.009 0.000 2.805 213 F HA 0.355 4.858 4.527 -0.040 0.000 0.317 213 F C 0.033 175.827 175.800 -0.010 0.000 1.146 213 F CA -0.912 57.079 58.000 -0.015 0.000 1.265 213 F CB 0.818 39.810 39.000 -0.013 0.000 0.992 213 F HN -0.114 nan 8.300 nan 0.000 0.511 214 I N 1.067 121.692 120.570 0.091 0.000 2.471 214 I HA 0.111 4.258 4.170 -0.038 0.000 0.286 214 I C 1.430 177.568 176.117 0.036 0.000 1.079 214 I CA -0.127 61.233 61.300 0.100 0.000 1.398 214 I CB 0.566 38.624 38.000 0.097 0.000 1.403 214 I HN 0.244 nan 8.210 nan 0.000 0.530 215 G N 6.600 115.364 108.800 -0.061 0.000 3.496 215 G HA2 0.203 4.140 3.960 -0.038 0.000 0.273 215 G HA3 0.203 4.140 3.960 -0.038 0.000 0.273 215 G C -0.316 174.155 174.900 -0.714 0.000 1.279 215 G CA 0.114 45.017 45.100 -0.330 0.000 1.041 215 G HN 0.474 nan 8.290 nan 0.000 0.539 216 Y N -1.082 119.239 120.300 0.035 0.000 2.534 216 Y HA 0.425 4.949 4.550 -0.044 0.000 0.345 216 Y C -2.302 173.624 175.900 0.043 0.000 1.031 216 Y CA -2.593 55.532 58.100 0.041 0.000 1.022 216 Y CB 1.728 40.217 38.460 0.049 0.000 1.292 216 Y HN -0.079 nan 8.280 nan 0.000 0.459 217 P HA 0.276 nan 4.420 nan 0.000 0.269 217 P C -0.856 176.504 177.300 0.099 0.000 1.209 217 P CA 0.204 63.370 63.100 0.109 0.000 0.776 217 P CB 0.734 32.495 31.700 0.100 0.000 0.876 218 I N 1.180 121.764 120.570 0.023 0.000 2.465 218 I HA 0.340 4.488 4.170 -0.038 0.000 0.291 218 I C -0.105 175.962 176.117 -0.082 0.000 1.014 218 I CA -0.337 60.960 61.300 -0.006 0.000 1.093 218 I CB 2.210 40.207 38.000 -0.005 0.000 1.267 218 I HN 0.151 nan 8.210 nan 0.000 0.431 219 T N 6.332 120.811 114.554 -0.125 0.000 2.824 219 T HA 0.490 4.817 4.350 -0.038 0.000 0.282 219 T C -0.759 173.721 174.700 -0.368 0.000 0.993 219 T CA -0.434 61.476 62.100 -0.316 0.000 0.967 219 T CB 1.795 70.374 68.868 -0.480 0.000 0.960 219 T HN 0.256 nan 8.240 nan 0.000 0.441 220 L N 3.816 124.791 121.223 -0.414 0.000 2.282 220 L HA 0.659 4.976 4.340 -0.038 0.000 0.288 220 L C -1.556 175.028 176.870 -0.476 0.000 1.033 220 L CA -0.451 54.222 54.840 -0.278 0.000 0.807 220 L CB 0.039 42.014 42.059 -0.140 0.000 1.209 220 L HN 0.519 nan 8.230 nan 0.000 0.423 221 F N 5.148 125.088 119.950 -0.017 0.000 2.388 221 F HA 0.494 4.997 4.527 -0.039 0.000 0.358 221 F C -0.060 175.737 175.800 -0.005 0.000 1.122 221 F CA -0.700 57.292 58.000 -0.014 0.000 1.056 221 F CB 1.535 40.525 39.000 -0.017 0.000 1.155 221 F HN 0.099 nan 8.300 nan 0.000 0.461 222 V N 2.776 122.755 119.914 0.108 0.000 2.347 222 V HA 0.248 4.345 4.120 -0.038 0.000 0.280 222 V C -0.034 176.104 176.094 0.073 0.000 1.021 222 V CA -0.905 61.438 62.300 0.070 0.000 0.847 222 V CB 1.270 33.109 31.823 0.026 0.000 0.990 222 V HN 0.615 nan 8.190 nan 0.000 0.444 223 E N 4.732 124.971 120.200 0.065 0.000 2.366 223 E HA 0.094 4.421 4.350 -0.038 0.000 0.266 223 E C 0.254 176.875 176.600 0.036 0.000 1.015 223 E CA -0.031 56.399 56.400 0.050 0.000 0.906 223 E CB 0.513 30.238 29.700 0.042 0.000 0.979 223 E HN 0.578 nan 8.360 nan 0.000 0.443 224 K N 3.995 124.415 120.400 0.032 0.000 2.524 224 K HA -0.072 4.226 4.320 -0.038 0.000 0.279 224 K C -0.148 176.463 176.600 0.019 0.000 0.993 224 K CA 0.154 56.455 56.287 0.023 0.000 1.030 224 K CB 0.379 32.892 32.500 0.021 0.000 0.891 224 K HN 0.629 nan 8.250 nan 0.000 0.488 225 E N 0.000 120.209 120.200 0.015 0.000 2.725 225 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 225 E CA 0.000 56.408 56.400 0.013 0.000 0.976 225 E CB 0.000 29.706 29.700 0.010 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440