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 3mrz_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.548 177.584 -0.060 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 3 V N 0.733 120.610 119.914 -0.062 0.000 3.048 3 V HA 0.419 4.538 4.120 -0.001 0.000 0.303 3 V C -0.712 175.337 176.094 -0.076 0.000 1.214 3 V CA -0.807 61.449 62.300 -0.074 0.000 0.984 3 V CB 2.065 33.864 31.823 -0.040 0.000 1.054 3 V HN 0.479 nan 8.190 nan 0.000 0.430 4 K N 2.196 122.537 120.400 -0.097 0.000 2.172 4 K HA 0.589 4.908 4.320 -0.001 0.000 0.276 4 K C -0.450 176.066 176.600 -0.139 0.000 1.013 4 K CA -0.530 55.666 56.287 -0.152 0.000 0.913 4 K CB 0.976 33.342 32.500 -0.224 0.000 1.055 4 K HN 0.578 nan 8.250 nan 0.000 0.461 5 K N 2.016 122.309 120.400 -0.179 0.000 2.419 5 K HA 0.497 4.816 4.320 -0.001 0.000 0.246 5 K C -0.943 175.479 176.600 -0.297 0.000 1.037 5 K CA -0.277 55.969 56.287 -0.068 0.000 0.982 5 K CB 0.526 33.014 32.500 -0.020 0.000 1.283 5 K HN 0.332 nan 8.250 nan 0.000 0.500 6 F N 0.048 119.993 119.950 -0.009 0.000 2.588 6 F HA 0.316 4.842 4.527 -0.001 0.000 0.318 6 F C -0.130 175.652 175.800 -0.029 0.000 1.155 6 F CA -0.938 57.067 58.000 0.007 0.000 0.967 6 F CB 1.889 40.867 39.000 -0.038 0.000 1.236 6 F HN 0.185 nan 8.300 nan 0.000 0.455 7 K N 4.797 125.317 120.400 0.201 0.000 2.448 7 K HA 0.163 4.482 4.320 -0.001 0.000 0.278 7 K C -2.101 174.541 176.600 0.069 0.000 1.009 7 K CA -1.279 55.094 56.287 0.143 0.000 0.995 7 K CB 0.667 33.283 32.500 0.193 0.000 0.917 7 K HN 0.195 nan 8.250 nan 0.000 0.481 8 P HA -0.007 nan 4.420 nan 0.000 0.231 8 P C -0.589 176.656 177.300 -0.091 0.000 1.756 8 P CA -0.001 63.002 63.100 -0.162 0.000 0.990 8 P CB -0.628 30.975 31.700 -0.161 0.000 1.973 9 Y N -0.979 119.324 120.300 0.005 0.000 2.632 9 Y HA 0.273 4.823 4.550 -0.001 0.000 0.301 9 Y C 0.660 176.559 175.900 -0.002 0.000 1.172 9 Y CA -0.268 57.836 58.100 0.007 0.000 1.328 9 Y CB -0.362 38.114 38.460 0.025 0.000 1.016 9 Y HN 0.111 nan 8.280 nan 0.000 0.529 10 T N 0.819 115.223 114.554 -0.249 0.000 2.957 10 T HA 0.332 4.681 4.350 -0.001 0.000 0.336 10 T C -3.191 171.386 174.700 -0.204 0.000 1.462 10 T CA -1.748 60.252 62.100 -0.167 0.000 1.073 10 T CB 1.607 70.394 68.868 -0.135 0.000 1.319 10 T HN -0.137 nan 8.240 nan 0.000 0.485 11 P HA 0.163 nan 4.420 nan 0.000 0.271 11 P C 0.630 177.870 177.300 -0.101 0.000 1.244 11 P CA 1.117 64.159 63.100 -0.098 0.000 0.793 11 P CB 0.421 32.099 31.700 -0.036 0.000 0.984 12 S N -1.825 113.856 115.700 -0.033 0.000 3.017 12 S HA -0.285 4.184 4.470 -0.001 0.000 0.283 12 S C 1.174 175.715 174.600 -0.098 0.000 1.304 12 S CA 1.591 59.786 58.200 -0.008 0.000 1.224 12 S CB -2.012 61.163 63.200 -0.041 0.000 1.480 12 S HN 0.645 nan 8.310 nan 0.000 0.698 13 R N 1.706 122.083 120.500 -0.204 0.000 2.373 13 R HA 0.359 4.698 4.340 -0.001 0.000 0.221 13 R C 2.130 178.255 176.300 -0.292 0.000 0.893 13 R CA 0.490 56.397 56.100 -0.323 0.000 1.049 13 R CB 0.026 30.040 30.300 -0.476 0.000 1.119 13 R HN 0.760 nan 8.270 nan 0.000 0.535 14 R N -0.972 119.315 120.500 -0.356 0.000 2.193 14 R HA 0.043 4.382 4.340 -0.001 0.000 0.213 14 R C 0.649 176.613 176.300 -0.559 0.000 1.055 14 R CA 1.274 57.070 56.100 -0.506 0.000 0.995 14 R CB -0.175 29.680 30.300 -0.741 0.000 0.893 14 R HN 0.191 nan 8.270 nan 0.000 0.459 15 F N 0.575 120.503 119.950 -0.037 0.000 2.694 15 F HA 0.311 4.837 4.527 -0.001 0.000 0.292 15 F C 1.307 177.101 175.800 -0.010 0.000 1.121 15 F CA -0.895 57.094 58.000 -0.019 0.000 1.352 15 F CB 0.125 39.103 39.000 -0.036 0.000 1.107 15 F HN -0.119 nan 8.300 nan 0.000 0.597 16 M N 2.429 122.082 119.600 0.089 0.000 2.248 16 M HA 0.108 4.587 4.480 -0.001 0.000 0.343 16 M C -0.024 176.364 176.300 0.146 0.000 1.243 16 M CA 0.843 56.152 55.300 0.016 0.000 1.025 16 M CB 0.356 32.837 32.600 -0.199 0.000 1.759 16 M HN 0.269 nan 8.290 nan 0.000 0.452 17 T N 2.292 116.944 114.554 0.164 0.000 2.843 17 T HA 0.729 5.078 4.350 -0.001 0.000 0.302 17 T C -1.049 173.779 174.700 0.213 0.000 1.232 17 T CA -0.981 61.270 62.100 0.251 0.000 1.009 17 T CB 1.839 70.788 68.868 0.136 0.000 1.254 17 T HN 0.756 nan 8.240 nan 0.000 0.504 18 V N 0.654 120.689 119.914 0.201 0.000 2.817 18 V HA 0.755 4.874 4.120 -0.001 0.000 0.303 18 V C -0.085 175.960 176.094 -0.083 0.000 1.151 18 V CA -0.341 62.024 62.300 0.107 0.000 0.929 18 V CB 1.308 33.273 31.823 0.236 0.000 1.030 18 V HN 1.622 nan 8.190 nan 0.000 0.427 19 A N 4.760 127.471 122.820 -0.182 0.000 2.466 19 A HA 0.477 4.797 4.320 -0.001 0.000 0.238 19 A C 0.120 177.341 177.584 -0.605 0.000 1.074 19 A CA 0.389 52.254 52.037 -0.286 0.000 0.774 19 A CB 0.034 18.924 19.000 -0.182 0.000 1.015 19 A HN 1.197 nan 8.150 nan 0.000 0.498 20 D N 0.155 120.317 120.400 -0.396 0.000 2.424 20 D HA 0.114 4.753 4.640 -0.001 0.000 0.244 20 D C -0.354 175.685 176.300 -0.436 0.000 1.134 20 D CA -0.006 53.770 54.000 -0.374 0.000 0.881 20 D CB 0.183 40.888 40.800 -0.158 0.000 1.191 20 D HN 0.357 nan 8.370 nan 0.000 0.445 21 F N 0.327 120.272 119.950 -0.008 0.000 2.660 21 F HA 0.043 4.569 4.527 -0.001 0.000 0.302 21 F C 2.345 178.140 175.800 -0.009 0.000 1.103 21 F CA -0.230 57.762 58.000 -0.014 0.000 1.340 21 F CB 0.043 39.011 39.000 -0.054 0.000 1.048 21 F HN 0.359 nan 8.300 nan 0.000 0.551 22 S N -0.642 115.109 115.700 0.085 0.000 2.419 22 S HA -0.174 4.295 4.470 -0.001 0.000 0.233 22 S C 1.863 176.493 174.600 0.051 0.000 1.016 22 S CA 0.953 59.186 58.200 0.056 0.000 0.974 22 S CB -0.192 63.018 63.200 0.017 0.000 0.786 22 S HN 0.327 nan 8.310 nan 0.000 0.492 23 E N 1.130 121.360 120.200 0.050 0.000 2.077 23 E HA 0.066 4.415 4.350 -0.001 0.000 0.193 23 E C 0.918 177.552 176.600 0.057 0.000 0.989 23 E CA 0.233 56.659 56.400 0.044 0.000 0.800 23 E CB -0.298 29.426 29.700 0.039 0.000 0.746 23 E HN 0.595 nan 8.360 nan 0.000 0.452 24 I N 2.001 122.628 120.570 0.095 0.000 2.775 24 I HA -0.106 4.064 4.170 -0.001 0.000 0.290 24 I C 0.682 176.829 176.117 0.051 0.000 1.203 24 I CA 0.405 61.756 61.300 0.084 0.000 1.433 24 I CB 0.680 38.756 38.000 0.127 0.000 1.354 24 I HN -0.055 nan 8.210 nan 0.000 0.579 25 T N 7.049 121.619 114.554 0.028 0.000 2.918 25 T HA 0.070 4.419 4.350 -0.001 0.000 0.302 25 T C 0.271 174.983 174.700 0.019 0.000 1.045 25 T CA -0.410 61.702 62.100 0.020 0.000 1.114 25 T CB 0.218 69.094 68.868 0.012 0.000 0.965 25 T HN 0.495 nan 8.240 nan 0.000 0.540 26 K N 3.446 123.856 120.400 0.017 0.000 2.253 26 K HA 0.143 4.463 4.320 -0.001 0.000 0.273 26 K C -0.025 176.581 176.600 0.010 0.000 1.118 26 K CA 0.215 56.509 56.287 0.012 0.000 1.100 26 K CB -0.082 32.424 32.500 0.010 0.000 0.932 26 K HN 0.533 nan 8.250 nan 0.000 0.433 27 T N 1.360 115.917 114.554 0.005 0.000 4.058 27 T HA -0.004 4.345 4.350 -0.001 0.000 0.297 27 T C 0.414 175.115 174.700 0.001 0.000 0.675 27 T CA -0.593 61.511 62.100 0.008 0.000 0.974 27 T CB 0.390 69.269 68.868 0.018 0.000 1.115 27 T HN 0.591 nan 8.240 nan 0.000 0.480 28 E N 2.988 123.181 120.200 -0.011 0.000 2.028 28 E HA 0.031 4.380 4.350 -0.001 0.000 0.191 28 E C -1.553 175.050 176.600 0.005 0.000 0.988 28 E CA 0.841 57.229 56.400 -0.021 0.000 0.799 28 E CB -0.733 28.944 29.700 -0.039 0.000 0.755 28 E HN 0.492 nan 8.360 nan 0.000 0.447 29 P HA 0.036 nan 4.420 nan 0.000 0.266 29 P C -0.513 176.812 177.300 0.041 0.000 1.215 29 P CA 0.247 63.361 63.100 0.023 0.000 0.763 29 P CB 0.405 32.117 31.700 0.020 0.000 0.806 30 E N 2.164 122.396 120.200 0.053 0.000 2.409 30 E HA 0.017 4.366 4.350 -0.001 0.000 0.257 30 E C 0.227 176.878 176.600 0.084 0.000 1.150 30 E CA -0.295 56.158 56.400 0.088 0.000 0.942 30 E CB 0.431 30.185 29.700 0.089 0.000 0.979 30 E HN 0.123 nan 8.360 nan 0.000 0.447 31 K N 1.488 121.968 120.400 0.133 0.000 2.021 31 K HA -0.035 4.284 4.320 -0.001 0.000 0.238 31 K C 1.055 177.641 176.600 -0.023 0.000 1.149 31 K CA 0.221 56.538 56.287 0.049 0.000 1.105 31 K CB -0.834 31.678 32.500 0.020 0.000 1.246 31 K HN 0.477 nan 8.250 nan 0.000 0.307 32 S N 3.365 119.063 115.700 -0.005 0.000 2.440 32 S HA -0.173 4.297 4.470 -0.001 0.000 0.240 32 S C 1.134 175.711 174.600 -0.038 0.000 1.014 32 S CA 0.950 59.140 58.200 -0.018 0.000 0.980 32 S CB -0.663 62.536 63.200 -0.003 0.000 0.775 32 S HN 0.492 nan 8.310 nan 0.000 0.499 33 L N 0.220 121.417 121.223 -0.044 0.000 2.484 33 L HA 0.368 4.707 4.340 -0.001 0.000 0.158 33 L C 1.266 178.081 176.870 -0.090 0.000 1.161 33 L CA -0.433 54.375 54.840 -0.053 0.000 2.088 33 L CB -1.192 40.843 42.059 -0.040 0.000 2.337 33 L HN 0.024 nan 8.230 nan 0.000 0.594 34 V N 0.911 120.763 119.914 -0.104 0.000 2.399 34 V HA 0.044 4.163 4.120 -0.001 0.000 0.245 34 V C 0.384 176.341 176.094 -0.229 0.000 1.089 34 V CA 0.978 63.195 62.300 -0.138 0.000 1.196 34 V CB -0.765 30.984 31.823 -0.124 0.000 1.221 34 V HN 0.817 nan 8.190 nan 0.000 0.482 35 K N 4.439 124.696 120.400 -0.239 0.000 2.963 35 K HA 0.278 4.597 4.320 -0.001 0.000 0.194 35 K C -2.646 173.785 176.600 -0.282 0.000 2.210 35 K CA 0.392 56.452 56.287 -0.378 0.000 1.462 35 K CB -0.397 31.765 32.500 -0.563 0.000 2.492 35 K HN 0.417 nan 8.250 nan 0.000 0.563 36 P HA 0.390 nan 4.420 nan 0.000 0.274 36 P C -1.254 176.019 177.300 -0.046 0.000 1.256 36 P CA -0.251 62.791 63.100 -0.096 0.000 0.795 36 P CB 0.758 32.433 31.700 -0.043 0.000 1.038 37 L N -0.795 120.441 121.223 0.022 0.000 2.700 37 L HA 0.295 4.635 4.340 -0.001 0.000 0.255 37 L C -1.117 175.813 176.870 0.100 0.000 0.933 37 L CA -0.793 54.090 54.840 0.072 0.000 0.920 37 L CB 1.110 43.251 42.059 0.138 0.000 1.472 37 L HN 0.373 nan 8.230 nan 0.000 0.426 38 K N 2.990 123.429 120.400 0.065 0.000 2.440 38 K HA 0.338 4.657 4.320 -0.001 0.000 0.270 38 K C -0.767 175.872 176.600 0.066 0.000 0.980 38 K CA -0.323 55.998 56.287 0.057 0.000 0.953 38 K CB 0.671 33.191 32.500 0.033 0.000 0.925 38 K HN 0.628 nan 8.250 nan 0.000 0.497 39 K N 1.271 121.706 120.400 0.059 0.000 2.542 39 K HA 0.295 4.615 4.320 -0.001 0.000 0.259 39 K C -1.719 174.902 176.600 0.035 0.000 0.932 39 K CA -0.508 55.806 56.287 0.044 0.000 0.820 39 K CB 2.441 34.988 32.500 0.078 0.000 1.345 39 K HN 0.870 nan 8.250 nan 0.000 0.432 40 T N 0.625 115.190 114.554 0.018 0.000 2.840 40 T HA 0.737 5.086 4.350 -0.001 0.000 0.317 40 T C -1.037 173.672 174.700 0.015 0.000 1.401 40 T CA -0.512 61.600 62.100 0.021 0.000 1.028 40 T CB 1.794 70.673 68.868 0.017 0.000 1.317 40 T HN 0.878 nan 8.240 nan 0.000 0.495 41 G N -1.414 107.399 108.800 0.022 0.000 2.430 41 G HA2 0.607 4.567 3.960 -0.001 0.000 0.300 41 G HA3 0.607 4.567 3.960 -0.001 0.000 0.300 41 G C -0.043 174.875 174.900 0.029 0.000 1.330 41 G CA 0.237 45.349 45.100 0.021 0.000 0.813 41 G HN 1.402 nan 8.290 nan 0.000 0.487 42 G N -1.079 107.738 108.800 0.028 0.000 3.914 42 G HA2 0.406 4.365 3.960 -0.001 0.000 0.187 42 G HA3 0.406 4.365 3.960 -0.001 0.000 0.187 42 G C 0.372 175.289 174.900 0.028 0.000 0.927 42 G CA 1.177 46.297 45.100 0.033 0.000 0.893 42 G HN 1.343 nan 8.290 nan 0.000 0.354 43 R N -0.344 120.169 120.500 0.021 0.000 3.217 43 R HA 0.401 4.740 4.340 -0.001 0.000 0.261 43 R C -0.809 175.499 176.300 0.013 0.000 1.028 43 R CA -0.321 55.790 56.100 0.018 0.000 0.895 43 R CB -0.295 30.013 30.300 0.015 0.000 1.487 43 R HN 0.277 nan 8.270 nan 0.000 0.419 44 N N 0.300 119.007 118.700 0.012 0.000 2.431 44 N HA -0.034 4.706 4.740 -0.001 0.000 0.289 44 N C 0.260 175.773 175.510 0.006 0.000 1.277 44 N CA 0.110 53.165 53.050 0.008 0.000 0.972 44 N CB -0.008 38.483 38.487 0.007 0.000 1.143 44 N HN 0.712 nan 8.380 nan 0.000 0.578 45 N N -1.090 117.612 118.700 0.003 0.000 2.396 45 N HA -0.135 4.604 4.740 -0.001 0.000 0.180 45 N C -0.097 175.415 175.510 0.004 0.000 1.028 45 N CA 0.861 53.913 53.050 0.003 0.000 0.893 45 N CB -0.397 38.091 38.487 0.000 0.000 0.967 45 N HN 0.619 nan 8.380 nan 0.000 0.440 46 Q N -0.818 118.986 119.800 0.006 0.000 2.396 46 Q HA 0.485 4.825 4.340 -0.001 0.000 0.221 46 Q C 1.399 177.404 176.000 0.008 0.000 1.025 46 Q CA 0.059 55.866 55.803 0.007 0.000 0.946 46 Q CB 0.513 29.257 28.738 0.009 0.000 1.224 46 Q HN 0.348 nan 8.270 nan 0.000 0.539 47 G N 0.486 109.290 108.800 0.008 0.000 2.679 47 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.212 47 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.212 47 G C 0.240 175.145 174.900 0.008 0.000 1.137 47 G CA 0.026 45.131 45.100 0.008 0.000 0.787 47 G HN 0.193 nan 8.290 nan 0.000 0.534 48 R N 0.171 120.678 120.500 0.011 0.000 2.774 48 R HA 0.250 4.589 4.340 -0.001 0.000 0.269 48 R C 0.524 176.833 176.300 0.015 0.000 1.068 48 R CA -0.333 55.776 56.100 0.014 0.000 1.180 48 R CB 0.347 30.660 30.300 0.022 0.000 1.077 48 R HN 0.175 nan 8.270 nan 0.000 0.513 49 I N -0.392 120.186 120.570 0.014 0.000 2.612 49 I HA 0.133 4.302 4.170 -0.001 0.000 0.295 49 I C 1.545 177.684 176.117 0.037 0.000 1.011 49 I CA -0.100 61.209 61.300 0.014 0.000 1.326 49 I CB 1.182 39.175 38.000 -0.012 0.000 1.427 49 I HN 0.631 nan 8.210 nan 0.000 0.537 50 T N 2.620 117.197 114.554 0.038 0.000 3.028 50 T HA 0.228 4.578 4.350 -0.001 0.000 0.262 50 T C -0.065 174.669 174.700 0.057 0.000 0.916 50 T CA 0.128 62.257 62.100 0.047 0.000 0.873 50 T CB 0.353 69.233 68.868 0.021 0.000 1.232 50 T HN 0.301 nan 8.240 nan 0.000 0.529 51 V N 3.459 123.406 119.914 0.055 0.000 2.407 51 V HA 0.558 4.677 4.120 -0.001 0.000 0.291 51 V C -0.162 175.962 176.094 0.050 0.000 1.018 51 V CA -1.121 61.226 62.300 0.078 0.000 0.842 51 V CB 1.431 33.299 31.823 0.075 0.000 0.996 51 V HN 0.325 nan 8.190 nan 0.000 0.426 52 R N 3.487 124.012 120.500 0.042 0.000 2.694 52 R HA 0.331 4.670 4.340 -0.001 0.000 0.268 52 R C 0.048 176.290 176.300 -0.098 0.000 1.061 52 R CA -0.184 55.761 56.100 -0.258 0.000 1.133 52 R CB 0.011 30.005 30.300 -0.510 0.000 1.020 52 R HN 0.633 nan 8.270 nan 0.000 0.475 53 F N -1.358 118.641 119.950 0.082 0.000 3.093 53 F HA -0.260 4.266 4.527 -0.001 0.000 0.287 53 F C 0.055 175.906 175.800 0.086 0.000 0.882 53 F CA 0.532 58.581 58.000 0.082 0.000 1.063 53 F CB -1.239 37.839 39.000 0.129 0.000 1.097 53 F HN 0.431 nan 8.300 nan 0.000 0.604 54 R N 0.988 121.583 120.500 0.158 0.000 2.255 54 R HA 0.807 5.146 4.340 -0.001 0.000 0.326 54 R C 0.601 176.959 176.300 0.097 0.000 0.986 54 R CA 0.205 56.382 56.100 0.127 0.000 0.847 54 R CB 1.357 31.715 30.300 0.097 0.000 1.111 54 R HN 0.395 nan 8.270 nan 0.000 0.452 55 G N -0.068 108.794 108.800 0.103 0.000 2.349 55 G HA2 0.439 4.398 3.960 -0.001 0.000 0.294 55 G HA3 0.439 4.398 3.960 -0.001 0.000 0.294 55 G C -0.225 174.731 174.900 0.094 0.000 1.380 55 G CA 0.122 45.273 45.100 0.086 0.000 0.811 55 G HN 0.710 nan 8.290 nan 0.000 0.519 56 G N -1.106 107.744 108.800 0.083 0.000 2.622 56 G HA2 0.468 4.427 3.960 -0.001 0.000 0.272 56 G HA3 0.468 4.427 3.960 -0.001 0.000 0.272 56 G C 1.207 176.174 174.900 0.111 0.000 1.308 56 G CA 1.398 46.554 45.100 0.093 0.000 0.919 56 G HN 3.060 nan 8.290 nan 0.000 0.565 57 G N -2.952 105.935 108.800 0.144 0.000 2.459 57 G HA2 0.437 4.396 3.960 -0.001 0.000 0.685 57 G HA3 0.437 4.396 3.960 -0.001 0.000 0.685 57 G C -0.536 174.471 174.900 0.179 0.000 1.303 57 G CA 0.584 45.794 45.100 0.183 0.000 0.907 57 G HN 2.079 nan 8.290 nan 0.000 0.632 58 H N 0.459 119.607 119.070 0.129 0.000 2.582 58 H HA 0.594 5.149 4.556 -0.001 0.000 0.345 58 H C 0.883 176.252 175.328 0.070 0.000 1.104 58 H CA -0.002 56.095 56.048 0.081 0.000 1.390 58 H CB 0.987 30.788 29.762 0.064 0.000 1.461 58 H HN 0.659 nan 8.280 nan 0.000 0.551 59 K N 2.854 123.180 120.400 -0.124 0.000 2.485 59 K HA 0.083 4.402 4.320 -0.001 0.000 0.277 59 K C -0.679 176.041 176.600 0.200 0.000 0.990 59 K CA 0.504 56.802 56.287 0.019 0.000 0.994 59 K CB 0.375 32.828 32.500 -0.079 0.000 0.906 59 K HN 0.667 nan 8.250 nan 0.000 0.488 60 R N 3.008 123.593 120.500 0.141 0.000 2.725 60 R HA 0.474 4.813 4.340 -0.001 0.000 0.277 60 R C -1.379 174.990 176.300 0.114 0.000 0.987 60 R CA -1.170 55.018 56.100 0.147 0.000 0.901 60 R CB 1.162 31.548 30.300 0.143 0.000 1.207 60 R HN 0.275 nan 8.270 nan 0.000 0.463 61 L N 2.585 123.873 121.223 0.109 0.000 2.325 61 L HA 0.352 4.691 4.340 -0.001 0.000 0.281 61 L C -0.498 176.443 176.870 0.120 0.000 1.004 61 L CA -0.592 54.308 54.840 0.100 0.000 0.823 61 L CB 0.920 43.019 42.059 0.067 0.000 1.236 61 L HN 0.528 nan 8.230 nan 0.000 0.415 62 Y N 4.194 124.504 120.300 0.017 0.000 2.546 62 Y HA 0.234 4.783 4.550 -0.001 0.000 0.351 62 Y C 0.091 175.995 175.900 0.006 0.000 1.266 62 Y CA -0.027 58.079 58.100 0.009 0.000 1.487 62 Y CB 0.484 38.944 38.460 -0.001 0.000 1.365 62 Y HN 0.521 nan 8.280 nan 0.000 0.642 63 R N 5.391 125.260 120.500 -1.053 0.000 2.507 63 R HA 0.273 4.612 4.340 -0.001 0.000 0.298 63 R C -1.503 174.117 176.300 -1.133 0.000 1.087 63 R CA -0.895 54.754 56.100 -0.751 0.000 0.917 63 R CB 1.029 31.217 30.300 -0.187 0.000 1.173 63 R HN 0.555 nan 8.270 nan 0.000 0.472 64 I N 4.070 124.130 120.570 -0.849 0.000 2.906 64 I HA -0.126 4.043 4.170 -0.001 0.000 0.302 64 I C 0.331 176.204 176.117 -0.407 0.000 1.220 64 I CA 1.065 62.061 61.300 -0.506 0.000 1.441 64 I CB 0.155 37.989 38.000 -0.276 0.000 1.336 64 I HN 0.400 nan 8.210 nan 0.000 0.565 65 I N 4.961 125.309 120.570 -0.370 0.000 2.646 65 I HA 0.230 4.399 4.170 -0.001 0.000 0.299 65 I C -0.277 175.511 176.117 -0.549 0.000 1.036 65 I CA -0.771 60.255 61.300 -0.457 0.000 1.074 65 I CB 1.711 39.293 38.000 -0.697 0.000 1.258 65 I HN 0.411 nan 8.210 nan 0.000 0.430 66 D N 4.543 124.729 120.400 -0.358 0.000 2.393 66 D HA 0.261 4.900 4.640 -0.001 0.000 0.232 66 D C 0.219 176.437 176.300 -0.137 0.000 1.192 66 D CA 0.082 53.930 54.000 -0.253 0.000 0.882 66 D CB 0.185 40.914 40.800 -0.119 0.000 1.038 66 D HN 0.358 nan 8.370 nan 0.000 0.499 67 F N 1.932 121.845 119.950 -0.061 0.000 2.721 67 F HA 0.083 4.610 4.527 -0.001 0.000 0.301 67 F C 1.683 177.421 175.800 -0.103 0.000 1.096 67 F CA -0.293 57.695 58.000 -0.020 0.000 1.308 67 F CB 0.563 39.579 39.000 0.026 0.000 1.086 67 F HN 0.274 nan 8.300 nan 0.000 0.587 68 K N 0.995 121.266 120.400 -0.215 0.000 2.814 68 K HA 0.190 4.509 4.320 -0.001 0.000 0.213 68 K C 0.284 176.159 176.600 -1.208 0.000 1.113 68 K CA -0.505 55.207 56.287 -0.959 0.000 1.145 68 K CB 0.071 31.905 32.500 -1.111 0.000 0.948 68 K HN -0.025 nan 8.250 nan 0.000 0.464 69 R N 1.623 121.888 120.500 -0.392 0.000 2.637 69 R HA -0.121 4.218 4.340 -0.001 0.000 0.331 69 R C -0.829 175.366 176.300 -0.175 0.000 1.166 69 R CA 0.552 56.523 56.100 -0.215 0.000 0.993 69 R CB -0.281 30.038 30.300 0.032 0.000 1.012 69 R HN 0.809 nan 8.270 nan 0.000 0.461 70 W N 1.591 122.733 121.300 -0.263 0.000 0.554 70 W HA 0.114 4.773 4.660 -0.001 0.000 0.135 70 W C 0.145 176.546 176.519 -0.198 0.000 0.602 70 W CA -0.300 56.821 57.345 -0.373 0.000 0.330 70 W CB -0.601 28.373 29.460 -0.810 0.000 0.678 70 W HN 0.286 nan 8.180 nan 0.000 0.342 71 D N 2.270 122.409 120.400 -0.435 0.000 2.265 71 D HA -0.127 4.512 4.640 -0.001 0.000 0.208 71 D C 0.277 176.488 176.300 -0.148 0.000 0.977 71 D CA 1.311 55.141 54.000 -0.284 0.000 0.871 71 D CB 0.207 40.783 40.800 -0.372 0.000 0.925 71 D HN 0.336 nan 8.370 nan 0.000 0.485 72 K N 0.280 120.607 120.400 -0.122 0.000 2.753 72 K HA 0.262 4.581 4.320 -0.001 0.000 0.185 72 K C -0.869 175.766 176.600 0.057 0.000 1.071 72 K CA -0.492 55.751 56.287 -0.073 0.000 0.999 72 K CB 2.299 34.651 32.500 -0.247 0.000 1.244 72 K HN -0.179 nan 8.250 nan 0.000 0.594 73 V N 0.787 120.745 119.914 0.073 0.000 2.843 73 V HA 0.105 4.224 4.120 -0.001 0.000 0.305 73 V C 1.610 177.758 176.094 0.090 0.000 1.065 73 V CA 1.242 63.605 62.300 0.105 0.000 1.116 73 V CB 0.860 32.750 31.823 0.112 0.000 0.968 73 V HN 1.045 nan 8.190 nan 0.000 0.487 74 G N 4.102 112.957 108.800 0.091 0.000 2.480 74 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.246 74 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.246 74 G C 0.299 175.249 174.900 0.083 0.000 1.073 74 G CA 0.275 45.416 45.100 0.069 0.000 0.643 74 G HN 0.548 nan 8.290 nan 0.000 0.525 75 I N 3.577 124.216 120.570 0.115 0.000 2.517 75 I HA 0.261 4.430 4.170 -0.001 0.000 0.285 75 I C -1.407 174.824 176.117 0.191 0.000 1.106 75 I CA -2.217 59.177 61.300 0.157 0.000 1.402 75 I CB 0.309 38.421 38.000 0.186 0.000 1.399 75 I HN 0.046 nan 8.210 nan 0.000 0.535 76 P HA 0.588 nan 4.420 nan 0.000 0.282 76 P C -1.133 176.116 177.300 -0.085 0.000 1.287 76 P CA -0.541 62.567 63.100 0.013 0.000 0.792 76 P CB 1.068 32.775 31.700 0.011 0.000 1.163 77 A N -0.658 122.049 122.820 -0.189 0.000 2.577 77 A HA 0.505 4.824 4.320 -0.001 0.000 0.297 77 A C -1.289 176.206 177.584 -0.148 0.000 1.060 77 A CA -0.602 51.267 52.037 -0.279 0.000 0.697 77 A CB 1.226 19.740 19.000 -0.809 0.000 1.281 77 A HN 0.368 nan 8.150 nan 0.000 0.402 78 K N 2.335 122.698 120.400 -0.061 0.000 2.253 78 K HA 0.450 4.769 4.320 -0.001 0.000 0.277 78 K C -0.602 176.000 176.600 0.002 0.000 1.053 78 K CA -0.286 55.992 56.287 -0.014 0.000 0.892 78 K CB 1.019 33.532 32.500 0.021 0.000 1.102 78 K HN 0.555 nan 8.250 nan 0.000 0.469 79 V N 4.630 124.532 119.914 -0.019 0.000 2.434 79 V HA -0.023 4.096 4.120 -0.001 0.000 0.281 79 V C 1.254 177.363 176.094 0.024 0.000 1.005 79 V CA 0.443 62.733 62.300 -0.016 0.000 1.089 79 V CB 0.432 32.242 31.823 -0.021 0.000 0.978 79 V HN 0.847 nan 8.190 nan 0.000 0.474 80 A N 4.155 127.006 122.820 0.050 0.000 2.348 80 A HA 0.776 5.095 4.320 -0.001 0.000 0.224 80 A C 0.860 178.480 177.584 0.059 0.000 1.227 80 A CA 0.613 52.718 52.037 0.113 0.000 0.885 80 A CB 0.296 19.509 19.000 0.355 0.000 0.933 80 A HN 1.269 nan 8.150 nan 0.000 0.506 81 A N -0.076 122.747 122.820 0.004 0.000 2.565 81 A HA 0.550 4.869 4.320 -0.001 0.000 0.298 81 A C -1.405 176.145 177.584 -0.058 0.000 1.062 81 A CA -0.420 51.608 52.037 -0.015 0.000 0.723 81 A CB 0.615 19.609 19.000 -0.009 0.000 1.282 81 A HN 0.092 nan 8.150 nan 0.000 0.400 82 I N 2.513 123.057 120.570 -0.043 0.000 2.307 82 I HA 0.341 4.510 4.170 -0.001 0.000 0.289 82 I C 0.350 176.431 176.117 -0.059 0.000 1.021 82 I CA 0.187 61.452 61.300 -0.058 0.000 1.224 82 I CB 0.587 38.577 38.000 -0.017 0.000 1.376 82 I HN 0.734 nan 8.210 nan 0.000 0.470 83 E N 4.357 124.476 120.200 -0.135 0.000 2.232 83 E HA 0.296 4.645 4.350 -0.001 0.000 0.264 83 E C -1.255 175.320 176.600 -0.042 0.000 0.973 83 E CA -0.842 55.494 56.400 -0.107 0.000 0.849 83 E CB 2.461 32.026 29.700 -0.226 0.000 1.198 83 E HN 0.382 nan 8.360 nan 0.000 0.407 84 Y N 1.352 121.597 120.300 -0.093 0.000 2.304 84 Y HA 0.226 4.775 4.550 -0.001 0.000 0.328 84 Y C -0.829 175.034 175.900 -0.063 0.000 1.123 84 Y CA -0.243 57.826 58.100 -0.052 0.000 1.218 84 Y CB 0.966 39.393 38.460 -0.055 0.000 1.207 84 Y HN 0.325 nan 8.280 nan 0.000 0.495 85 D N 7.832 127.762 120.400 -0.783 0.000 2.549 85 D HA 0.331 4.970 4.640 -0.001 0.000 0.251 85 D C -2.257 173.562 176.300 -0.802 0.000 1.153 85 D CA -2.370 51.257 54.000 -0.621 0.000 0.861 85 D CB 2.090 42.710 40.800 -0.300 0.000 1.207 85 D HN 0.355 nan 8.370 nan 0.000 0.543 86 P HA 0.055 nan 4.420 nan 0.000 0.245 86 P C 0.151 177.409 177.300 -0.069 0.000 1.212 86 P CA 0.203 63.143 63.100 -0.266 0.000 0.774 86 P CB 0.498 32.188 31.700 -0.017 0.000 0.999 87 N N 0.585 119.248 118.700 -0.061 0.000 2.280 87 N HA 0.050 4.789 4.740 -0.001 0.000 0.192 87 N C 0.670 176.203 175.510 0.039 0.000 1.109 87 N CA 0.233 53.311 53.050 0.046 0.000 0.855 87 N CB 0.432 39.009 38.487 0.149 0.000 0.974 87 N HN 0.437 nan 8.380 nan 0.000 0.482 88 R N -2.023 118.461 120.500 -0.026 0.000 2.690 88 R HA 0.313 4.652 4.340 -0.001 0.000 0.269 88 R C 0.531 176.773 176.300 -0.096 0.000 1.037 88 R CA -0.547 55.536 56.100 -0.029 0.000 0.877 88 R CB 0.327 30.632 30.300 0.009 0.000 1.255 88 R HN -0.114 nan 8.270 nan 0.000 0.467 89 S N 0.269 115.877 115.700 -0.154 0.000 2.399 89 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 89 S C 1.228 175.683 174.600 -0.242 0.000 1.022 89 S CA 0.591 58.577 58.200 -0.356 0.000 0.983 89 S CB -0.304 62.587 63.200 -0.516 0.000 0.803 89 S HN 0.749 nan 8.310 nan 0.000 0.480 90 A N 2.302 125.037 122.820 -0.142 0.000 2.310 90 A HA 0.590 4.909 4.320 -0.001 0.000 0.260 90 A C 0.484 178.022 177.584 -0.077 0.000 1.112 90 A CA -0.578 51.401 52.037 -0.096 0.000 0.804 90 A CB 0.332 19.286 19.000 -0.077 0.000 1.081 90 A HN 0.362 nan 8.150 nan 0.000 0.499 91 R N -0.328 120.136 120.500 -0.060 0.000 2.532 91 R HA 0.457 4.796 4.340 -0.001 0.000 0.295 91 R C -0.630 175.610 176.300 -0.099 0.000 0.968 91 R CA -0.551 55.513 56.100 -0.060 0.000 0.916 91 R CB 1.090 31.385 30.300 -0.008 0.000 1.124 91 R HN 0.734 nan 8.270 nan 0.000 0.463 92 I N -1.070 119.402 120.570 -0.163 0.000 2.577 92 I HA 0.621 4.790 4.170 -0.001 0.000 0.300 92 I C -0.188 175.769 176.117 -0.266 0.000 0.990 92 I CA -0.470 60.693 61.300 -0.229 0.000 1.283 92 I CB 1.678 39.451 38.000 -0.379 0.000 1.411 92 I HN 0.552 nan 8.210 nan 0.000 0.515 93 A N 6.736 129.420 122.820 -0.225 0.000 2.323 93 A HA 0.512 4.831 4.320 -0.001 0.000 0.305 93 A C -0.560 176.920 177.584 -0.173 0.000 1.275 93 A CA -0.641 51.292 52.037 -0.173 0.000 0.804 93 A CB 0.640 19.596 19.000 -0.074 0.000 1.152 93 A HN 0.874 nan 8.150 nan 0.000 0.487 94 L N 5.331 126.422 121.223 -0.219 0.000 2.385 94 L HA 0.414 4.753 4.340 -0.001 0.000 0.281 94 L C -1.083 175.740 176.870 -0.078 0.000 1.106 94 L CA -0.052 54.763 54.840 -0.041 0.000 0.856 94 L CB -0.034 42.029 42.059 0.006 0.000 1.186 94 L HN 0.650 nan 8.230 nan 0.000 0.453 95 L N 3.420 124.598 121.223 -0.076 0.000 2.322 95 L HA 0.563 4.903 4.340 -0.001 0.000 0.269 95 L C -0.714 176.026 176.870 -0.217 0.000 1.012 95 L CA -0.705 54.056 54.840 -0.132 0.000 0.815 95 L CB 1.217 43.194 42.059 -0.137 0.000 1.295 95 L HN 0.405 nan 8.230 nan 0.000 0.438 96 H N 0.449 119.503 119.070 -0.027 0.000 2.595 96 H HA 0.477 5.032 4.556 -0.001 0.000 0.313 96 H C -1.154 174.161 175.328 -0.021 0.000 1.023 96 H CA -0.191 55.868 56.048 0.018 0.000 1.218 96 H CB 0.740 30.515 29.762 0.022 0.000 1.403 96 H HN 0.511 nan 8.280 nan 0.000 0.477 97 Y N 2.089 122.449 120.300 0.100 0.000 2.511 97 Y HA -0.105 4.444 4.550 -0.001 0.000 0.332 97 Y C 1.731 177.670 175.900 0.065 0.000 1.177 97 Y CA -0.048 58.087 58.100 0.060 0.000 1.422 97 Y CB 0.720 39.195 38.460 0.024 0.000 1.271 97 Y HN 0.571 nan 8.280 nan 0.000 0.550 98 V N -0.965 119.053 119.914 0.173 0.000 2.720 98 V HA -0.221 3.898 4.120 -0.001 0.000 0.256 98 V C 1.500 177.658 176.094 0.106 0.000 1.082 98 V CA 2.019 64.383 62.300 0.107 0.000 1.101 98 V CB -0.330 31.536 31.823 0.071 0.000 0.693 98 V HN 0.813 nan 8.190 nan 0.000 0.479 99 D N 1.242 121.730 120.400 0.146 0.000 2.378 99 D HA 0.096 4.735 4.640 -0.001 0.000 0.222 99 D C 1.835 178.172 176.300 0.062 0.000 0.980 99 D CA 1.177 55.227 54.000 0.082 0.000 0.907 99 D CB -0.311 40.517 40.800 0.047 0.000 0.899 99 D HN 0.764 nan 8.370 nan 0.000 0.527 100 G N 0.351 109.211 108.800 0.099 0.000 2.176 100 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.253 100 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.253 100 G C 0.236 175.190 174.900 0.090 0.000 0.979 100 G CA 0.399 45.547 45.100 0.081 0.000 0.641 100 G HN 0.498 nan 8.290 nan 0.000 0.530 101 E N 1.096 121.350 120.200 0.089 0.000 2.249 101 E HA 0.636 4.985 4.350 -0.001 0.000 0.280 101 E C 0.234 176.926 176.600 0.152 0.000 1.016 101 E CA -0.471 55.949 56.400 0.033 0.000 0.830 101 E CB 0.458 30.072 29.700 -0.144 0.000 1.081 101 E HN 0.365 nan 8.360 nan 0.000 0.395 102 K N 4.287 124.729 120.400 0.070 0.000 2.221 102 K HA 0.609 4.928 4.320 -0.001 0.000 0.258 102 K C -0.385 176.199 176.600 -0.027 0.000 0.944 102 K CA -0.955 55.352 56.287 0.033 0.000 0.823 102 K CB 1.785 34.256 32.500 -0.048 0.000 1.113 102 K HN 0.390 nan 8.250 nan 0.000 0.431 103 R N 1.572 122.087 120.500 0.024 0.000 2.739 103 R HA 0.359 4.698 4.340 -0.001 0.000 0.271 103 R C -1.199 175.172 176.300 0.119 0.000 1.010 103 R CA -0.974 55.120 56.100 -0.010 0.000 0.897 103 R CB 0.987 31.341 30.300 0.090 0.000 1.236 103 R HN 0.439 nan 8.270 nan 0.000 0.466 104 Y N 0.891 121.127 120.300 -0.108 0.000 2.387 104 Y HA 0.612 5.161 4.550 -0.002 0.000 0.330 104 Y C 0.428 176.273 175.900 -0.093 0.000 1.133 104 Y CA -1.338 56.692 58.100 -0.117 0.000 1.152 104 Y CB 1.298 39.660 38.460 -0.164 0.000 1.215 104 Y HN 0.460 nan 8.280 nan 0.000 0.466 105 I N 3.785 124.412 120.570 0.096 0.000 2.692 105 I HA 0.326 4.495 4.170 -0.001 0.000 0.293 105 I C -1.032 175.128 176.117 0.072 0.000 1.200 105 I CA -1.458 59.897 61.300 0.091 0.000 1.036 105 I CB 1.361 39.428 38.000 0.110 0.000 1.258 105 I HN 0.429 nan 8.210 nan 0.000 0.421 106 I N 5.967 126.618 120.570 0.134 0.000 3.136 106 I HA 0.089 4.258 4.170 -0.001 0.000 0.298 106 I C 0.873 176.969 176.117 -0.035 0.000 1.232 106 I CA 0.408 61.742 61.300 0.056 0.000 1.379 106 I CB -0.966 37.087 38.000 0.088 0.000 1.411 106 I HN 0.494 nan 8.210 nan 0.000 0.532 107 A N 9.051 131.833 122.820 -0.063 0.000 2.505 107 A HA 0.407 4.727 4.320 -0.001 0.000 0.271 107 A C -1.850 175.673 177.584 -0.101 0.000 1.112 107 A CA -0.944 51.056 52.037 -0.061 0.000 0.781 107 A CB -0.921 18.042 19.000 -0.061 0.000 1.059 107 A HN 0.690 nan 8.150 nan 0.000 0.508 108 P HA 0.067 nan 4.420 nan 0.000 0.274 108 P C -0.397 176.892 177.300 -0.017 0.000 1.237 108 P CA -0.486 62.560 63.100 -0.090 0.000 0.793 108 P CB 0.638 32.424 31.700 0.144 0.000 0.977 109 D N 0.782 121.178 120.400 -0.006 0.000 2.425 109 D HA 0.119 4.758 4.640 -0.001 0.000 0.247 109 D C 0.902 177.218 176.300 0.028 0.000 1.147 109 D CA 0.939 54.946 54.000 0.011 0.000 0.879 109 D CB -0.086 40.724 40.800 0.016 0.000 1.179 109 D HN 0.699 nan 8.370 nan 0.000 0.456 110 G N 3.611 112.424 108.800 0.021 0.000 2.248 110 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.252 110 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.252 110 G C -0.183 174.731 174.900 0.025 0.000 1.085 110 G CA -0.190 44.924 45.100 0.023 0.000 0.845 110 G HN 0.484 nan 8.290 nan 0.000 0.494 111 L N 0.902 122.136 121.223 0.019 0.000 2.337 111 L HA 0.586 4.926 4.340 -0.001 0.000 0.269 111 L C -0.029 176.847 176.870 0.010 0.000 1.018 111 L CA -0.479 54.371 54.840 0.017 0.000 0.876 111 L CB 0.827 42.897 42.059 0.017 0.000 1.236 111 L HN 0.315 nan 8.230 nan 0.000 0.436 112 Q N 2.096 121.902 119.800 0.010 0.000 2.259 112 Q HA 0.343 4.682 4.340 -0.001 0.000 0.249 112 Q C -0.132 175.872 176.000 0.007 0.000 0.914 112 Q CA -0.346 55.462 55.803 0.008 0.000 0.904 112 Q CB 1.961 30.705 28.738 0.009 0.000 1.213 112 Q HN 0.409 nan 8.270 nan 0.000 0.428 113 V N 2.897 122.816 119.914 0.007 0.000 2.475 113 V HA 0.243 4.362 4.120 -0.001 0.000 0.292 113 V C 1.277 177.378 176.094 0.011 0.000 1.003 113 V CA 1.980 64.285 62.300 0.009 0.000 1.120 113 V CB -0.338 31.493 31.823 0.014 0.000 0.937 113 V HN 1.056 nan 8.190 nan 0.000 0.476 114 G N 3.518 112.324 108.800 0.010 0.000 3.330 114 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.197 114 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.197 114 G C 0.187 175.088 174.900 0.003 0.000 1.284 114 G CA -0.253 44.853 45.100 0.010 0.000 0.921 114 G HN 0.581 nan 8.290 nan 0.000 0.466 115 Q N 1.147 120.948 119.800 0.002 0.000 2.757 115 Q HA 0.103 4.442 4.340 -0.001 0.000 0.366 115 Q C 0.300 176.295 176.000 -0.008 0.000 1.083 115 Q CA 0.598 56.402 55.803 0.001 0.000 1.146 115 Q CB 0.373 29.114 28.738 0.005 0.000 1.060 115 Q HN 0.461 nan 8.270 nan 0.000 0.416 116 Q N 2.761 122.556 119.800 -0.008 0.000 2.409 116 Q HA 0.157 4.496 4.340 -0.001 0.000 0.240 116 Q C -0.962 175.025 176.000 -0.022 0.000 1.226 116 Q CA 0.095 55.889 55.803 -0.016 0.000 0.895 116 Q CB 0.317 29.050 28.738 -0.008 0.000 1.491 116 Q HN 0.483 nan 8.270 nan 0.000 0.509 117 V N 4.330 124.218 119.914 -0.043 0.000 2.953 117 V HA 0.700 4.819 4.120 -0.001 0.000 0.304 117 V C -0.293 175.764 176.094 -0.061 0.000 1.073 117 V CA -0.067 62.206 62.300 -0.045 0.000 1.064 117 V CB 1.597 33.387 31.823 -0.056 0.000 1.047 117 V HN 0.630 nan 8.190 nan 0.000 0.478 118 V N 4.055 123.955 119.914 -0.023 0.000 3.153 118 V HA 0.990 5.109 4.120 -0.001 0.000 0.306 118 V C -0.726 175.404 176.094 0.059 0.000 1.550 118 V CA 0.091 62.395 62.300 0.006 0.000 1.027 118 V CB 1.997 33.831 31.823 0.018 0.000 1.071 118 V HN 1.547 nan 8.190 nan 0.000 0.475 119 A N -0.445 122.433 122.820 0.096 0.000 2.557 119 A HA 1.022 5.342 4.320 -0.001 0.000 0.292 119 A C -0.086 177.585 177.584 0.145 0.000 1.139 119 A CA 0.108 52.236 52.037 0.152 0.000 0.665 119 A CB 1.049 20.159 19.000 0.183 0.000 1.285 119 A HN 2.771 nan 8.150 nan 0.000 0.433 120 G N -1.297 107.646 108.800 0.237 0.000 2.570 120 G HA2 0.207 4.166 3.960 -0.001 0.000 0.686 120 G HA3 0.207 4.166 3.960 -0.001 0.000 0.686 120 G C -2.443 172.423 174.900 -0.057 0.000 1.257 120 G CA -0.053 45.139 45.100 0.153 0.000 0.846 120 G HN 0.607 nan 8.290 nan 0.000 0.627 121 P HA 0.003 nan 4.420 nan 0.000 0.217 121 P C 1.507 178.349 177.300 -0.764 0.000 1.150 121 P CA 1.828 64.449 63.100 -0.799 0.000 0.832 121 P CB 0.017 31.323 31.700 -0.655 0.000 0.787 122 D N -0.158 120.041 120.400 -0.336 0.000 2.312 122 D HA -0.022 4.617 4.640 -0.001 0.000 0.211 122 D C 0.712 176.939 176.300 -0.122 0.000 0.964 122 D CA 0.205 54.096 54.000 -0.181 0.000 0.877 122 D CB -1.222 39.533 40.800 -0.075 0.000 0.924 122 D HN 0.045 nan 8.370 nan 0.000 0.515 123 A N 2.153 124.903 122.820 -0.116 0.000 2.587 123 A HA 0.228 4.547 4.320 -0.001 0.000 0.233 123 A C -1.897 175.663 177.584 -0.039 0.000 1.049 123 A CA -0.607 51.400 52.037 -0.050 0.000 0.754 123 A CB -0.448 18.539 19.000 -0.021 0.000 0.977 123 A HN 0.205 nan 8.150 nan 0.000 0.509 124 P HA 0.219 nan 4.420 nan 0.000 0.274 124 P C -0.426 176.877 177.300 0.006 0.000 1.231 124 P CA -0.301 62.800 63.100 0.001 0.000 0.790 124 P CB 0.442 32.146 31.700 0.006 0.000 0.951 125 I N 0.648 121.226 120.570 0.013 0.000 2.882 125 I HA 0.092 4.261 4.170 -0.001 0.000 0.276 125 I C 1.357 177.484 176.117 0.016 0.000 1.096 125 I CA 0.593 61.903 61.300 0.016 0.000 1.872 125 I CB -1.487 36.526 38.000 0.022 0.000 1.383 125 I HN 0.315 nan 8.210 nan 0.000 0.758 126 Q N 1.039 120.849 119.800 0.015 0.000 2.199 126 Q HA 0.445 4.784 4.340 -0.001 0.000 0.232 126 Q C -0.263 175.750 176.000 0.022 0.000 0.969 126 Q CA -0.892 54.921 55.803 0.017 0.000 0.925 126 Q CB 1.710 30.457 28.738 0.014 0.000 1.198 126 Q HN 0.224 nan 8.270 nan 0.000 0.494 127 V N 2.674 122.603 119.914 0.025 0.000 2.441 127 V HA 0.117 4.236 4.120 -0.001 0.000 0.279 127 V C 1.220 177.339 176.094 0.042 0.000 0.990 127 V CA 1.585 63.906 62.300 0.035 0.000 1.116 127 V CB -0.548 31.294 31.823 0.032 0.000 0.977 127 V HN 1.102 nan 8.190 nan 0.000 0.470 128 G N 3.861 112.696 108.800 0.058 0.000 2.194 128 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.236 128 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.236 128 G C 0.296 175.231 174.900 0.058 0.000 0.987 128 G CA 0.022 45.171 45.100 0.081 0.000 0.635 128 G HN 0.604 nan 8.290 nan 0.000 0.520 129 N N 0.950 119.672 118.700 0.037 0.000 2.288 129 N HA 0.662 5.401 4.740 -0.001 0.000 0.237 129 N C 0.441 175.978 175.510 0.045 0.000 1.311 129 N CA 0.834 53.907 53.050 0.037 0.000 0.909 129 N CB 0.880 39.383 38.487 0.027 0.000 1.167 129 N HN 1.050 nan 8.380 nan 0.000 0.476 130 A N -0.294 122.576 122.820 0.084 0.000 2.469 130 A HA 0.852 5.171 4.320 -0.001 0.000 0.299 130 A C -1.436 176.258 177.584 0.184 0.000 1.098 130 A CA -0.466 51.658 52.037 0.144 0.000 0.737 130 A CB 0.879 20.011 19.000 0.220 0.000 1.312 130 A HN 0.559 nan 8.150 nan 0.000 0.414 131 L N -3.360 117.965 121.223 0.170 0.000 3.055 131 L HA 0.588 4.927 4.340 -0.001 0.000 0.260 131 L C -3.275 173.274 176.870 -0.535 0.000 0.986 131 L CA -1.611 53.156 54.840 -0.120 0.000 1.009 131 L CB 0.014 41.983 42.059 -0.151 0.000 1.508 131 L HN 0.344 nan 8.230 nan 0.000 0.407 132 P HA 0.257 nan 4.420 nan 0.000 0.268 132 P C 0.905 178.101 177.300 -0.173 0.000 1.208 132 P CA -0.030 62.677 63.100 -0.655 0.000 0.777 132 P CB 0.561 32.038 31.700 -0.373 0.000 0.875 133 L N 1.527 122.675 121.223 -0.125 0.000 2.093 133 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 133 L C 2.535 179.379 176.870 -0.043 0.000 1.085 133 L CA 1.510 56.316 54.840 -0.057 0.000 0.755 133 L CB -0.430 41.596 42.059 -0.055 0.000 0.904 133 L HN 0.384 nan 8.230 nan 0.000 0.435 134 R N -0.571 119.881 120.500 -0.080 0.000 2.113 134 R HA -0.228 4.111 4.340 -0.001 0.000 0.244 134 R C 2.184 178.358 176.300 -0.210 0.000 1.142 134 R CA 1.898 57.882 56.100 -0.193 0.000 0.953 134 R CB -0.577 29.527 30.300 -0.326 0.000 0.860 134 R HN 0.251 nan 8.270 nan 0.000 0.438 135 F N 0.938 120.817 119.950 -0.118 0.000 2.293 135 F HA 0.070 4.596 4.527 -0.001 0.000 0.297 135 F C 1.243 177.001 175.800 -0.069 0.000 1.089 135 F CA 0.079 58.027 58.000 -0.086 0.000 1.377 135 F CB -0.274 38.673 39.000 -0.088 0.000 1.051 135 F HN -0.130 nan 8.300 nan 0.000 0.511 136 I N 3.228 123.863 120.570 0.109 0.000 2.943 136 I HA -0.074 4.095 4.170 -0.001 0.000 0.296 136 I C -2.067 174.064 176.117 0.023 0.000 1.220 136 I CA -1.418 59.910 61.300 0.047 0.000 1.409 136 I CB -0.453 37.555 38.000 0.015 0.000 1.374 136 I HN -0.230 nan 8.210 nan 0.000 0.545 137 P HA -0.055 nan 4.420 nan 0.000 0.262 137 P C -0.115 177.187 177.300 0.004 0.000 1.182 137 P CA -0.055 63.053 63.100 0.012 0.000 0.761 137 P CB 0.493 32.203 31.700 0.017 0.000 0.795 138 V N 4.022 123.934 119.914 -0.004 0.000 2.673 138 V HA 0.317 4.436 4.120 -0.001 0.000 0.303 138 V C 1.354 177.448 176.094 0.001 0.000 1.046 138 V CA 1.730 64.027 62.300 -0.005 0.000 1.126 138 V CB -0.391 31.426 31.823 -0.011 0.000 0.934 138 V HN 0.975 nan 8.190 nan 0.000 0.487 139 G N 3.613 112.416 108.800 0.004 0.000 2.175 139 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 139 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 139 G C 0.253 175.160 174.900 0.011 0.000 0.982 139 G CA 0.181 45.286 45.100 0.007 0.000 0.641 139 G HN 1.091 nan 8.290 nan 0.000 0.527 140 T N 0.945 115.506 114.554 0.012 0.000 2.904 140 T HA 0.544 4.893 4.350 -0.001 0.000 0.290 140 T C 0.805 175.516 174.700 0.019 0.000 1.018 140 T CA 0.234 62.343 62.100 0.015 0.000 1.075 140 T CB 2.120 70.996 68.868 0.013 0.000 0.986 140 T HN 1.366 nan 8.240 nan 0.000 0.523 141 V N 0.691 120.619 119.914 0.024 0.000 2.617 141 V HA 0.913 5.032 4.120 -0.001 0.000 0.298 141 V C -0.153 175.960 176.094 0.031 0.000 1.048 141 V CA -0.712 61.608 62.300 0.033 0.000 0.964 141 V CB 1.316 33.164 31.823 0.042 0.000 1.004 141 V HN 0.718 nan 8.190 nan 0.000 0.466 142 V N 4.690 124.625 119.914 0.035 0.000 3.023 142 V HA 0.567 4.686 4.120 -0.001 0.000 0.294 142 V C -0.729 175.384 176.094 0.032 0.000 1.324 142 V CA -0.179 62.119 62.300 -0.003 0.000 0.979 142 V CB 1.949 33.754 31.823 -0.031 0.000 1.093 142 V HN 1.475 nan 8.190 nan 0.000 0.434 143 H N 4.045 123.142 119.070 0.045 0.000 3.065 143 H HA 0.773 5.328 4.556 -0.001 0.000 0.279 143 H C 0.561 175.918 175.328 0.048 0.000 1.594 143 H CA -0.257 55.815 56.048 0.038 0.000 1.547 143 H CB 1.620 31.402 29.762 0.034 0.000 1.771 143 H HN 2.019 nan 8.280 nan 0.000 0.871 144 A N 0.490 123.488 122.820 0.298 0.000 2.208 144 A HA -0.129 4.191 4.320 -0.001 0.000 0.277 144 A C -0.012 177.627 177.584 0.092 0.000 1.377 144 A CA 0.830 52.976 52.037 0.183 0.000 0.758 144 A CB -2.457 16.748 19.000 0.342 0.000 1.122 144 A HN 0.437 nan 8.150 nan 0.000 0.350 145 V N 1.213 121.166 119.914 0.065 0.000 2.607 145 V HA 0.326 4.445 4.120 -0.001 0.000 0.289 145 V C 0.773 176.921 176.094 0.090 0.000 1.053 145 V CA -0.149 62.196 62.300 0.075 0.000 0.996 145 V CB 1.645 33.503 31.823 0.058 0.000 0.995 145 V HN 0.751 nan 8.190 nan 0.000 0.476 146 E N 1.885 122.166 120.200 0.134 0.000 2.283 146 E HA 0.241 4.591 4.350 -0.001 0.000 0.278 146 E C 0.336 176.998 176.600 0.103 0.000 1.027 146 E CA -0.618 55.870 56.400 0.147 0.000 0.843 146 E CB 1.437 31.269 29.700 0.219 0.000 1.062 146 E HN 0.581 nan 8.360 nan 0.000 0.401 147 L N 3.906 125.178 121.223 0.082 0.000 2.034 147 L HA 0.111 4.450 4.340 -0.001 0.000 0.203 147 L C 0.067 176.977 176.870 0.067 0.000 1.074 147 L CA 1.639 56.517 54.840 0.064 0.000 0.748 147 L CB 0.088 42.167 42.059 0.034 0.000 0.905 147 L HN 0.578 nan 8.230 nan 0.000 0.439 148 E N 0.599 120.828 120.200 0.047 0.000 2.238 148 E HA 0.336 4.686 4.350 -0.001 0.000 0.267 148 E C -2.452 174.152 176.600 0.006 0.000 0.887 148 E CA -2.478 53.930 56.400 0.014 0.000 0.769 148 E CB 1.316 31.007 29.700 -0.015 0.000 1.187 148 E HN 0.042 nan 8.360 nan 0.000 0.416 149 P HA -0.079 nan 4.420 nan 0.000 0.266 149 P C -0.318 176.933 177.300 -0.082 0.000 1.195 149 P CA 0.088 63.124 63.100 -0.107 0.000 0.768 149 P CB 0.521 32.114 31.700 -0.177 0.000 0.838 150 K N 0.520 120.829 120.400 -0.153 0.000 3.529 150 K HA -0.188 4.132 4.320 -0.001 0.000 0.313 150 K C 0.921 177.726 176.600 0.342 0.000 1.316 150 K CA 1.271 57.638 56.287 0.133 0.000 0.988 150 K CB -1.961 30.572 32.500 0.055 0.000 1.252 150 K HN 0.596 nan 8.250 nan 0.000 0.438 151 K N 0.465 121.021 120.400 0.261 0.000 2.284 151 K HA 0.129 4.448 4.320 -0.001 0.000 0.198 151 K C 0.892 177.642 176.600 0.250 0.000 1.048 151 K CA 0.828 57.238 56.287 0.205 0.000 0.987 151 K CB 0.509 33.077 32.500 0.113 0.000 0.800 151 K HN 0.420 nan 8.250 nan 0.000 0.486 152 G N 0.927 109.951 108.800 0.373 0.000 2.576 152 G HA2 0.057 4.016 3.960 -0.001 0.000 0.686 152 G HA3 0.057 4.016 3.960 -0.001 0.000 0.686 152 G C -0.822 174.217 174.900 0.233 0.000 1.242 152 G CA -0.662 44.627 45.100 0.315 0.000 0.819 152 G HN 0.253 nan 8.290 nan 0.000 0.655 153 A N 0.644 123.593 122.820 0.215 0.000 2.511 153 A HA 0.650 4.969 4.320 -0.001 0.000 0.242 153 A C 1.091 178.603 177.584 -0.122 0.000 1.069 153 A CA 1.134 53.209 52.037 0.063 0.000 0.763 153 A CB 0.311 19.340 19.000 0.048 0.000 1.001 153 A HN 0.969 nan 8.150 nan 0.000 0.498 154 K N 0.650 120.996 120.400 -0.089 0.000 2.608 154 K HA 0.208 4.527 4.320 -0.001 0.000 0.209 154 K C -1.272 175.280 176.600 -0.081 0.000 1.369 154 K CA -0.107 56.112 56.287 -0.114 0.000 1.029 154 K CB 0.433 32.909 32.500 -0.040 0.000 1.139 154 K HN 0.512 nan 8.250 nan 0.000 0.623 155 L N 0.719 121.911 121.223 -0.051 0.000 2.362 155 L HA 0.548 4.887 4.340 -0.001 0.000 0.271 155 L C -0.402 176.466 176.870 -0.003 0.000 1.002 155 L CA -0.554 54.276 54.840 -0.017 0.000 0.818 155 L CB 1.651 43.719 42.059 0.015 0.000 1.298 155 L HN 0.195 nan 8.230 nan 0.000 0.420 156 A N 3.049 125.873 122.820 0.006 0.000 1.936 156 A HA -0.177 4.142 4.320 -0.001 0.000 0.254 156 A C 0.776 178.376 177.584 0.028 0.000 1.352 156 A CA 1.339 53.395 52.037 0.032 0.000 0.724 156 A CB -1.092 17.952 19.000 0.073 0.000 1.196 156 A HN 0.856 nan 8.150 nan 0.000 0.283 157 R N -0.009 120.477 120.500 -0.024 0.000 2.526 157 R HA 0.478 4.817 4.340 -0.001 0.000 0.346 157 R C 0.670 176.938 176.300 -0.054 0.000 0.926 157 R CA 0.254 56.322 56.100 -0.053 0.000 1.147 157 R CB 0.261 30.480 30.300 -0.135 0.000 1.629 157 R HN 1.376 nan 8.270 nan 0.000 0.516 158 A N 1.889 124.683 122.820 -0.043 0.000 2.322 158 A HA 0.689 5.008 4.320 -0.001 0.000 0.269 158 A C 0.440 177.989 177.584 -0.058 0.000 1.094 158 A CA -0.227 51.778 52.037 -0.052 0.000 0.807 158 A CB 0.341 19.324 19.000 -0.028 0.000 1.047 158 A HN 0.331 nan 8.150 nan 0.000 0.487 159 A N 0.427 123.191 122.820 -0.094 0.000 2.567 159 A HA 0.440 4.759 4.320 -0.001 0.000 0.240 159 A C 1.664 179.245 177.584 -0.006 0.000 1.053 159 A CA 0.901 52.896 52.037 -0.070 0.000 0.755 159 A CB -1.033 17.894 19.000 -0.122 0.000 0.978 159 A HN 2.755 nan 8.150 nan 0.000 0.507 160 G N 2.099 110.896 108.800 -0.005 0.000 2.196 160 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.268 160 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.268 160 G C 0.649 175.561 174.900 0.021 0.000 0.975 160 G CA 1.536 46.646 45.100 0.016 0.000 0.648 160 G HN 2.132 nan 8.290 nan 0.000 0.538 161 T N -2.259 112.303 114.554 0.014 0.000 2.788 161 T HA 0.689 5.038 4.350 -0.001 0.000 0.287 161 T C 0.134 174.862 174.700 0.046 0.000 1.007 161 T CA 0.546 62.662 62.100 0.027 0.000 1.005 161 T CB 2.137 71.017 68.868 0.021 0.000 1.012 161 T HN 1.549 nan 8.240 nan 0.000 0.530 162 S N -0.797 114.936 115.700 0.055 0.000 2.578 162 S HA 0.617 5.086 4.470 -0.001 0.000 0.272 162 S C -1.895 172.740 174.600 0.059 0.000 1.145 162 S CA -0.460 57.785 58.200 0.074 0.000 0.835 162 S CB 0.940 64.180 63.200 0.068 0.000 1.104 162 S HN 1.509 nan 8.310 nan 0.000 0.458 163 A N 2.471 125.328 122.820 0.060 0.000 2.359 163 A HA 0.730 5.049 4.320 -0.001 0.000 0.303 163 A C -0.599 177.008 177.584 0.037 0.000 1.066 163 A CA -0.518 51.546 52.037 0.045 0.000 0.730 163 A CB 1.552 20.579 19.000 0.045 0.000 1.211 163 A HN 0.784 nan 8.150 nan 0.000 0.439 164 Q N 1.309 121.128 119.800 0.031 0.000 2.221 164 Q HA 0.599 4.938 4.340 -0.001 0.000 0.242 164 Q C -1.149 174.864 176.000 0.022 0.000 0.940 164 Q CA -0.611 55.207 55.803 0.025 0.000 0.896 164 Q CB 0.882 29.633 28.738 0.022 0.000 1.226 164 Q HN 0.639 nan 8.270 nan 0.000 0.463 165 I N 2.322 122.902 120.570 0.017 0.000 2.428 165 I HA 0.070 4.240 4.170 -0.001 0.000 0.296 165 I C 0.525 176.648 176.117 0.011 0.000 0.985 165 I CA 0.224 61.532 61.300 0.014 0.000 1.260 165 I CB 1.605 39.609 38.000 0.008 0.000 1.389 165 I HN 0.697 nan 8.210 nan 0.000 0.484 166 Q N 2.676 122.483 119.800 0.011 0.000 2.402 166 Q HA 0.487 4.826 4.340 -0.001 0.000 0.231 166 Q C 0.068 176.069 176.000 0.001 0.000 0.888 166 Q CA 0.433 56.240 55.803 0.007 0.000 0.938 166 Q CB 1.047 29.790 28.738 0.009 0.000 1.086 166 Q HN 0.897 nan 8.270 nan 0.000 0.543 167 G N -0.214 108.585 108.800 -0.001 0.000 2.352 167 G HA2 0.236 4.195 3.960 -0.001 0.000 0.303 167 G HA3 0.236 4.195 3.960 -0.001 0.000 0.303 167 G C -1.669 173.224 174.900 -0.011 0.000 1.593 167 G CA -1.159 43.935 45.100 -0.009 0.000 0.963 167 G HN 0.014 nan 8.290 nan 0.000 0.685 168 R N 0.170 120.656 120.500 -0.023 0.000 2.560 168 R HA 0.739 5.078 4.340 -0.001 0.000 0.270 168 R C 0.150 176.437 176.300 -0.023 0.000 1.074 168 R CA -0.428 55.655 56.100 -0.029 0.000 1.140 168 R CB 1.164 31.431 30.300 -0.056 0.000 1.073 168 R HN 0.725 nan 8.270 nan 0.000 0.527 169 E N 0.516 120.708 120.200 -0.014 0.000 2.522 169 E HA 0.334 4.683 4.350 -0.001 0.000 0.315 169 E C -0.385 176.221 176.600 0.009 0.000 0.917 169 E CA 0.109 56.502 56.400 -0.012 0.000 0.796 169 E CB 0.701 30.392 29.700 -0.016 0.000 1.323 169 E HN 0.725 nan 8.360 nan 0.000 0.397 170 G N 4.252 113.049 108.800 -0.005 0.000 2.598 170 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.269 170 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.269 170 G C 0.340 175.240 174.900 -0.000 0.000 1.289 170 G CA 0.284 45.393 45.100 0.014 0.000 0.926 170 G HN 0.685 nan 8.290 nan 0.000 0.567 171 D N -0.252 120.165 120.400 0.029 0.000 2.384 171 D HA 0.115 4.754 4.640 -0.001 0.000 0.222 171 D C 0.997 177.080 176.300 -0.362 0.000 0.976 171 D CA 1.173 55.082 54.000 -0.152 0.000 0.915 171 D CB -0.059 40.685 40.800 -0.092 0.000 0.896 171 D HN 0.399 nan 8.370 nan 0.000 0.523 172 Y N -1.005 119.207 120.300 -0.147 0.000 2.618 172 Y HA 0.477 5.026 4.550 -0.001 0.000 0.326 172 Y C 0.155 176.002 175.900 -0.087 0.000 1.168 172 Y CA -1.080 56.959 58.100 -0.103 0.000 1.269 172 Y CB 1.624 40.086 38.460 0.004 0.000 1.388 172 Y HN -0.348 nan 8.280 nan 0.000 0.528 173 V N 1.769 121.768 119.914 0.141 0.000 2.932 173 V HA 0.477 4.596 4.120 -0.001 0.000 0.307 173 V C -1.492 174.654 176.094 0.086 0.000 1.147 173 V CA -0.746 61.589 62.300 0.059 0.000 0.951 173 V CB 1.681 33.502 31.823 -0.002 0.000 1.031 173 V HN 0.534 nan 8.190 nan 0.000 0.426 174 I N 6.536 127.136 120.570 0.051 0.000 2.472 174 I HA 0.501 4.670 4.170 -0.001 0.000 0.290 174 I C 0.197 176.338 176.117 0.041 0.000 1.016 174 I CA 0.354 61.682 61.300 0.047 0.000 1.348 174 I CB 1.234 39.248 38.000 0.024 0.000 1.417 174 I HN 0.504 nan 8.210 nan 0.000 0.521 175 L N 4.599 125.850 121.223 0.047 0.000 2.256 175 L HA 0.671 5.010 4.340 -0.001 0.000 0.261 175 L C -0.305 176.586 176.870 0.034 0.000 1.022 175 L CA -1.245 53.620 54.840 0.041 0.000 0.828 175 L CB 1.687 43.776 42.059 0.050 0.000 1.374 175 L HN 0.421 nan 8.230 nan 0.000 0.436 176 R N 1.274 121.793 120.500 0.031 0.000 2.415 176 R HA 0.490 4.830 4.340 -0.001 0.000 0.292 176 R C -1.438 174.880 176.300 0.030 0.000 1.295 176 R CA -0.262 55.854 56.100 0.028 0.000 1.137 176 R CB 0.012 30.326 30.300 0.024 0.000 1.135 176 R HN 0.468 nan 8.270 nan 0.000 0.560 177 L N 5.546 126.787 121.223 0.030 0.000 2.452 177 L HA 0.292 4.631 4.340 -0.001 0.000 0.267 177 L C -1.175 175.711 176.870 0.026 0.000 1.188 177 L CA -1.907 52.950 54.840 0.029 0.000 0.821 177 L CB 0.708 42.783 42.059 0.027 0.000 1.102 177 L HN 0.443 nan 8.230 nan 0.000 0.470 178 P HA -0.146 nan 4.420 nan 0.000 0.218 178 P C 1.327 178.639 177.300 0.021 0.000 1.146 178 P CA 1.068 64.182 63.100 0.024 0.000 0.813 178 P CB 0.273 31.988 31.700 0.024 0.000 0.778 179 S N -1.659 114.052 115.700 0.018 0.000 2.336 179 S HA 0.060 4.530 4.470 -0.001 0.000 0.214 179 S C 1.868 176.478 174.600 0.016 0.000 1.032 179 S CA 1.808 60.017 58.200 0.016 0.000 1.001 179 S CB -0.879 62.329 63.200 0.013 0.000 0.953 179 S HN 0.377 nan 8.310 nan 0.000 0.430 180 G N -0.147 108.663 108.800 0.016 0.000 3.751 180 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.216 180 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.216 180 G C -0.446 174.464 174.900 0.017 0.000 0.911 180 G CA -0.551 44.558 45.100 0.016 0.000 0.869 180 G HN 0.375 nan 8.290 nan 0.000 0.462 181 E N 0.543 120.753 120.200 0.017 0.000 2.534 181 E HA 0.191 4.540 4.350 -0.001 0.000 0.264 181 E C -0.155 176.460 176.600 0.025 0.000 0.981 181 E CA 0.550 56.962 56.400 0.020 0.000 0.948 181 E CB 0.674 30.387 29.700 0.022 0.000 0.934 181 E HN 0.260 nan 8.360 nan 0.000 0.459 182 L N 4.231 125.469 121.223 0.025 0.000 2.599 182 L HA 0.258 4.597 4.340 -0.001 0.000 0.241 182 L C 0.385 177.277 176.870 0.036 0.000 1.207 182 L CA -0.490 54.366 54.840 0.027 0.000 0.987 182 L CB -0.032 42.037 42.059 0.018 0.000 1.318 182 L HN 0.366 nan 8.230 nan 0.000 0.458 183 R N 0.694 121.226 120.500 0.053 0.000 2.459 183 R HA 0.440 4.779 4.340 -0.001 0.000 0.281 183 R C -0.578 175.785 176.300 0.105 0.000 1.050 183 R CA -0.708 55.440 56.100 0.081 0.000 1.055 183 R CB 1.215 31.570 30.300 0.092 0.000 1.045 183 R HN 0.185 nan 8.270 nan 0.000 0.495 184 K N 1.767 122.244 120.400 0.128 0.000 2.326 184 K HA 0.270 4.589 4.320 -0.001 0.000 0.275 184 K C -0.700 176.100 176.600 0.335 0.000 1.018 184 K CA -0.513 55.877 56.287 0.173 0.000 0.962 184 K CB 1.474 33.997 32.500 0.039 0.000 0.953 184 K HN 0.338 nan 8.250 nan 0.000 0.475 185 V N 1.595 121.744 119.914 0.392 0.000 2.925 185 V HA 0.112 4.231 4.120 -0.001 0.000 0.311 185 V C -0.526 175.781 176.094 0.355 0.000 1.104 185 V CA -1.075 61.471 62.300 0.410 0.000 0.954 185 V CB 1.617 33.557 31.823 0.196 0.000 1.022 185 V HN 0.790 nan 8.190 nan 0.000 0.427 186 H N 1.723 120.795 119.070 0.003 0.000 2.871 186 H HA 0.324 4.879 4.556 -0.001 0.000 0.355 186 H C 1.286 176.448 175.328 -0.277 0.000 1.092 186 H CA 1.265 56.954 56.048 -0.600 0.000 1.420 186 H CB 1.632 31.048 29.762 -0.576 0.000 1.400 186 H HN 0.773 nan 8.280 nan 0.000 0.604 187 G N 2.870 111.215 108.800 -0.758 0.000 2.403 187 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 187 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 187 G C 1.071 175.850 174.900 -0.202 0.000 1.154 187 G CA 0.194 45.057 45.100 -0.396 0.000 0.784 187 G HN 0.658 nan 8.290 nan 0.000 0.538 188 E N -0.086 120.084 120.200 -0.050 0.000 2.516 188 E HA -0.010 4.339 4.350 -0.001 0.000 0.199 188 E C 0.600 177.203 176.600 0.006 0.000 1.069 188 E CA -0.030 56.404 56.400 0.057 0.000 0.876 188 E CB -0.340 29.463 29.700 0.172 0.000 0.843 188 E HN 0.285 nan 8.360 nan 0.000 0.530 189 C N 1.873 121.194 119.300 0.034 0.000 2.576 189 C HA 0.178 4.637 4.460 -0.001 0.000 0.401 189 C C 0.757 175.768 174.990 0.035 0.000 1.314 189 C CA -0.852 58.192 59.018 0.044 0.000 1.855 189 C CB -1.359 26.425 27.740 0.074 0.000 2.537 189 C HN 0.175 nan 8.230 nan 0.000 0.578 190 Y N 1.186 121.488 120.300 0.003 0.000 2.299 190 Y HA 0.451 5.000 4.550 -0.001 0.000 0.335 190 Y C 0.675 176.635 175.900 0.099 0.000 1.287 190 Y CA 0.493 58.644 58.100 0.085 0.000 1.424 190 Y CB 0.581 39.175 38.460 0.223 0.000 1.326 190 Y HN 0.822 nan 8.280 nan 0.000 0.567 191 A N 1.106 124.047 122.820 0.201 0.000 2.511 191 A HA 0.369 4.689 4.320 -0.001 0.000 0.292 191 A C -0.703 176.888 177.584 0.011 0.000 1.045 191 A CA -0.596 51.494 52.037 0.088 0.000 0.870 191 A CB 0.297 19.317 19.000 0.033 0.000 1.361 191 A HN 0.631 nan 8.150 nan 0.000 0.396 192 T N 1.743 116.244 114.554 -0.088 0.000 2.779 192 T HA 0.426 4.776 4.350 -0.001 0.000 0.296 192 T C 0.432 174.897 174.700 -0.393 0.000 0.938 192 T CA 0.245 62.221 62.100 -0.207 0.000 1.119 192 T CB 0.247 68.991 68.868 -0.207 0.000 0.891 192 T HN 1.750 nan 8.240 nan 0.000 0.526 193 V N 5.690 125.508 119.914 -0.159 0.000 2.999 193 V HA 0.582 4.701 4.120 -0.001 0.000 0.307 193 V C 0.995 177.068 176.094 -0.035 0.000 1.084 193 V CA 1.569 63.818 62.300 -0.086 0.000 1.155 193 V CB -0.117 31.697 31.823 -0.016 0.000 0.975 193 V HN 1.665 nan 8.190 nan 0.000 0.490 194 G N 3.479 112.307 108.800 0.047 0.000 2.603 194 G HA2 0.407 4.366 3.960 -0.001 0.000 0.686 194 G HA3 0.407 4.366 3.960 -0.001 0.000 0.686 194 G C -0.405 174.662 174.900 0.278 0.000 1.286 194 G CA -0.216 44.973 45.100 0.148 0.000 0.871 194 G HN 2.003 nan 8.290 nan 0.000 0.568 195 A N -0.798 122.147 122.820 0.208 0.000 2.281 195 A HA 0.897 5.216 4.320 -0.001 0.000 0.329 195 A C 0.764 178.375 177.584 0.045 0.000 1.122 195 A CA 0.140 52.272 52.037 0.158 0.000 0.850 195 A CB 1.162 20.208 19.000 0.078 0.000 1.207 195 A HN 2.020 nan 8.150 nan 0.000 0.495 196 V N 1.107 120.985 119.914 -0.060 0.000 2.999 196 V HA 0.245 4.364 4.120 -0.001 0.000 0.307 196 V C 1.808 177.841 176.094 -0.100 0.000 1.084 196 V CA 0.801 62.985 62.300 -0.194 0.000 1.155 196 V CB 0.619 32.362 31.823 -0.133 0.000 0.975 196 V HN 1.169 nan 8.190 nan 0.000 0.490 197 G N 2.090 110.823 108.800 -0.111 0.000 2.752 197 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.209 197 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.209 197 G C 0.737 175.626 174.900 -0.018 0.000 1.392 197 G CA 0.388 45.457 45.100 -0.052 0.000 0.873 197 G HN 0.812 nan 8.290 nan 0.000 0.586 198 N N 1.728 120.423 118.700 -0.008 0.000 2.360 198 N HA 0.169 4.908 4.740 -0.001 0.000 0.292 198 N C 1.372 176.910 175.510 0.046 0.000 1.330 198 N CA 0.189 53.255 53.050 0.027 0.000 1.009 198 N CB 0.332 38.846 38.487 0.045 0.000 1.419 198 N HN 0.274 nan 8.380 nan 0.000 0.487 199 A N 3.234 126.078 122.820 0.041 0.000 1.935 199 A HA -0.050 4.270 4.320 -0.001 0.000 0.214 199 A C 1.571 179.196 177.584 0.068 0.000 1.178 199 A CA 0.712 52.778 52.037 0.050 0.000 0.640 199 A CB 0.126 19.145 19.000 0.031 0.000 0.825 199 A HN 0.634 nan 8.150 nan 0.000 0.447 200 D N -0.940 119.492 120.400 0.053 0.000 2.392 200 D HA -0.087 4.552 4.640 -0.001 0.000 0.228 200 D C 1.340 177.670 176.300 0.050 0.000 1.003 200 D CA 0.861 54.882 54.000 0.035 0.000 0.917 200 D CB -0.273 40.531 40.800 0.006 0.000 0.890 200 D HN 0.743 nan 8.370 nan 0.000 0.532 201 H N 2.551 121.625 119.070 0.007 0.000 2.289 201 H HA -0.182 4.373 4.556 -0.001 0.000 0.296 201 H C 1.978 177.319 175.328 0.021 0.000 1.091 201 H CA 2.582 58.642 56.048 0.020 0.000 1.274 201 H CB 0.114 29.894 29.762 0.029 0.000 1.364 201 H HN 0.113 nan 8.280 nan 0.000 0.490 202 K N -0.348 119.989 120.400 -0.106 0.000 2.286 202 K HA -0.163 4.157 4.320 -0.001 0.000 0.203 202 K C 1.427 177.936 176.600 -0.152 0.000 1.045 202 K CA 1.804 57.996 56.287 -0.158 0.000 0.935 202 K CB -0.164 32.337 32.500 0.002 0.000 0.737 202 K HN 0.343 nan 8.250 nan 0.000 0.460 203 N N 1.240 119.878 118.700 -0.104 0.000 2.457 203 N HA 0.028 4.767 4.740 -0.001 0.000 0.180 203 N C 0.292 175.762 175.510 -0.066 0.000 1.050 203 N CA 0.521 53.533 53.050 -0.064 0.000 0.906 203 N CB -0.429 38.039 38.487 -0.032 0.000 0.968 203 N HN 0.341 nan 8.380 nan 0.000 0.445 204 I N -0.896 119.610 120.570 -0.106 0.000 2.892 204 I HA 0.079 4.248 4.170 -0.001 0.000 0.287 204 I C 0.069 176.161 176.117 -0.042 0.000 1.205 204 I CA -0.857 60.407 61.300 -0.060 0.000 1.409 204 I CB 0.004 37.966 38.000 -0.064 0.000 1.367 204 I HN -0.317 nan 8.210 nan 0.000 0.597 205 V N 5.918 125.834 119.914 0.003 0.000 2.487 205 V HA 0.285 4.404 4.120 -0.001 0.000 0.298 205 V C 0.924 177.024 176.094 0.008 0.000 1.028 205 V CA -0.561 61.742 62.300 0.006 0.000 0.860 205 V CB 1.339 33.188 31.823 0.043 0.000 0.991 205 V HN 0.832 nan 8.190 nan 0.000 0.427 206 L N 3.426 124.636 121.223 -0.022 0.000 2.217 206 L HA 0.169 4.508 4.340 -0.001 0.000 0.211 206 L C 1.963 178.790 176.870 -0.071 0.000 1.107 206 L CA 1.532 56.345 54.840 -0.045 0.000 0.783 206 L CB -0.550 41.466 42.059 -0.072 0.000 0.919 206 L HN 1.065 nan 8.230 nan 0.000 0.442 207 G N 1.146 109.923 108.800 -0.038 0.000 2.601 207 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.306 207 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.306 207 G C 0.253 175.106 174.900 -0.079 0.000 1.172 207 G CA 0.514 45.601 45.100 -0.022 0.000 0.966 207 G HN 0.490 nan 8.290 nan 0.000 0.542 208 K N 1.303 121.628 120.400 -0.125 0.000 2.276 208 K HA 0.653 4.972 4.320 -0.001 0.000 0.259 208 K C 1.553 178.020 176.600 -0.223 0.000 1.001 208 K CA 0.589 56.783 56.287 -0.156 0.000 0.927 208 K CB 0.945 33.345 32.500 -0.166 0.000 0.969 208 K HN 1.241 nan 8.250 nan 0.000 0.490 209 A N 2.806 125.510 122.820 -0.194 0.000 2.019 209 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 209 A C 2.231 179.618 177.584 -0.328 0.000 1.164 209 A CA 1.745 53.658 52.037 -0.205 0.000 0.644 209 A CB -1.352 17.564 19.000 -0.140 0.000 0.805 209 A HN 1.007 nan 8.150 nan 0.000 0.449 210 G N -0.069 108.462 108.800 -0.448 0.000 2.513 210 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.219 210 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.219 210 G C 1.725 175.808 174.900 -1.362 0.000 1.160 210 G CA 1.055 45.689 45.100 -0.776 0.000 0.767 210 G HN 0.603 nan 8.290 nan 0.000 0.571 211 R N 0.342 120.072 120.500 -1.283 0.000 2.127 211 R HA -0.062 4.277 4.340 -0.001 0.000 0.238 211 R C 2.949 179.051 176.300 -0.330 0.000 1.134 211 R CA 1.415 56.997 56.100 -0.865 0.000 0.975 211 R CB -0.281 29.787 30.300 -0.386 0.000 0.865 211 R HN 0.362 nan 8.270 nan 0.000 0.447 212 S N 0.334 115.862 115.700 -0.286 0.000 2.402 212 S HA -0.037 4.433 4.470 -0.001 0.000 0.229 212 S C 1.757 176.318 174.600 -0.064 0.000 1.021 212 S CA 0.833 58.962 58.200 -0.119 0.000 0.974 212 S CB -0.013 63.121 63.200 -0.111 0.000 0.800 212 S HN 0.247 nan 8.310 nan 0.000 0.484 213 R N 0.654 121.069 120.500 -0.141 0.000 2.090 213 R HA 0.044 4.383 4.340 -0.001 0.000 0.228 213 R C 1.816 178.217 176.300 0.168 0.000 1.110 213 R CA 0.774 56.869 56.100 -0.008 0.000 0.973 213 R CB -0.852 29.428 30.300 -0.034 0.000 0.869 213 R HN 0.491 nan 8.270 nan 0.000 0.440 214 W N 1.336 122.684 121.300 0.080 0.000 2.374 214 W HA -0.019 4.641 4.660 -0.001 0.000 0.288 214 W C 1.922 178.513 176.519 0.120 0.000 1.218 214 W CA 0.399 57.809 57.345 0.109 0.000 1.245 214 W CB -0.846 28.671 29.460 0.096 0.000 1.126 214 W HN 0.034 nan 8.180 nan 0.000 0.545 215 L N -0.139 121.262 121.223 0.298 0.000 2.478 215 L HA 0.180 4.519 4.340 -0.001 0.000 0.223 215 L C 1.816 178.793 176.870 0.178 0.000 1.140 215 L CA 1.023 55.995 54.840 0.219 0.000 0.842 215 L CB -1.015 41.144 42.059 0.166 0.000 0.953 215 L HN 0.216 nan 8.230 nan 0.000 0.452 216 G N 0.674 109.577 108.800 0.172 0.000 2.131 216 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.223 216 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.223 216 G C 0.121 175.094 174.900 0.122 0.000 0.990 216 G CA -0.516 44.669 45.100 0.143 0.000 0.671 216 G HN 0.335 nan 8.290 nan 0.000 0.521 217 R N 0.679 121.242 120.500 0.106 0.000 2.254 217 R HA 0.513 4.852 4.340 -0.001 0.000 0.318 217 R C 0.467 176.822 176.300 0.092 0.000 1.031 217 R CA -0.734 55.426 56.100 0.099 0.000 0.905 217 R CB 0.985 31.325 30.300 0.066 0.000 1.050 217 R HN 0.098 nan 8.270 nan 0.000 0.456 218 R N 2.562 123.148 120.500 0.144 0.000 2.546 218 R HA 0.303 4.642 4.340 -0.001 0.000 0.266 218 R C -2.055 174.291 176.300 0.077 0.000 1.086 218 R CA -2.155 54.033 56.100 0.147 0.000 1.160 218 R CB -0.056 30.395 30.300 0.252 0.000 1.138 218 R HN 0.464 nan 8.270 nan 0.000 0.567 219 P HA 0.043 nan 4.420 nan 0.000 0.271 219 P C -0.748 176.340 177.300 -0.354 0.000 1.226 219 P CA 0.131 63.178 63.100 -0.089 0.000 0.765 219 P CB 0.225 31.897 31.700 -0.046 0.000 0.835 220 H N 2.694 121.401 119.070 -0.605 0.000 2.761 220 H HA 0.316 4.872 4.556 -0.001 0.000 0.284 220 H C -0.482 174.420 175.328 -0.710 0.000 1.105 220 H CA -0.447 54.915 56.048 -1.143 0.000 1.352 220 H CB 0.356 29.699 29.762 -0.700 0.000 1.423 220 H HN 0.110 nan 8.280 nan 0.000 0.464 221 V N 7.088 126.476 119.914 -0.878 0.000 2.461 221 V HA 0.296 4.415 4.120 -0.001 0.000 0.275 221 V C -0.055 175.823 176.094 -0.360 0.000 1.047 221 V CA -0.539 61.537 62.300 -0.373 0.000 0.955 221 V CB 0.242 31.974 31.823 -0.151 0.000 0.988 221 V HN 0.864 nan 8.190 nan 0.000 0.471 222 R N 4.673 125.031 120.500 -0.236 0.000 2.643 222 R HA 0.252 4.591 4.340 -0.001 0.000 0.270 222 R C 1.518 177.625 176.300 -0.323 0.000 1.061 222 R CA 0.373 56.336 56.100 -0.229 0.000 1.107 222 R CB 0.286 30.501 30.300 -0.141 0.000 0.999 222 R HN 0.880 nan 8.270 nan 0.000 0.460 223 G N 1.089 109.559 108.800 -0.550 0.000 2.422 223 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 223 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 223 G C 1.298 176.012 174.900 -0.310 0.000 1.140 223 G CA 0.631 45.173 45.100 -0.930 0.000 0.775 223 G HN 0.671 nan 8.290 nan 0.000 0.545 224 A N 0.663 123.388 122.820 -0.158 0.000 2.178 224 A HA 0.382 4.701 4.320 -0.001 0.000 0.218 224 A C 2.521 180.101 177.584 -0.007 0.000 1.157 224 A CA 1.911 53.964 52.037 0.027 0.000 0.689 224 A CB -0.286 18.739 19.000 0.041 0.000 0.787 224 A HN 0.642 nan 8.150 nan 0.000 0.465 225 A N -0.962 121.819 122.820 -0.065 0.000 2.095 225 A HA 0.408 4.727 4.320 -0.001 0.000 0.212 225 A C 1.327 178.884 177.584 -0.044 0.000 1.162 225 A CA 0.183 52.189 52.037 -0.052 0.000 0.753 225 A CB -0.219 18.739 19.000 -0.070 0.000 0.840 225 A HN 0.526 nan 8.150 nan 0.000 0.468 226 M N 0.094 119.658 119.600 -0.059 0.000 1.921 226 M HA 0.176 4.655 4.480 -0.001 0.000 0.243 226 M C -0.188 176.111 176.300 -0.000 0.000 1.280 226 M CA 0.081 55.358 55.300 -0.038 0.000 0.988 226 M CB -0.011 32.553 32.600 -0.059 0.000 1.336 226 M HN 0.257 nan 8.290 nan 0.000 0.496 227 N N 0.635 119.335 118.700 -0.000 0.000 2.482 227 N HA 0.263 5.002 4.740 -0.001 0.000 0.279 227 N C -1.940 173.577 175.510 0.012 0.000 1.182 227 N CA -1.571 51.482 53.050 0.004 0.000 0.969 227 N CB 0.904 39.387 38.487 -0.007 0.000 1.201 227 N HN 0.401 nan 8.380 nan 0.000 0.523 228 P HA -0.141 nan 4.420 nan 0.000 0.218 228 P C 1.045 178.334 177.300 -0.018 0.000 1.146 228 P CA 1.166 64.263 63.100 -0.005 0.000 0.813 228 P CB 0.108 31.800 31.700 -0.013 0.000 0.778 229 V N 0.458 120.361 119.914 -0.019 0.000 2.809 229 V HA -0.115 4.004 4.120 -0.001 0.000 0.256 229 V C 1.884 177.954 176.094 -0.039 0.000 1.080 229 V CA 1.858 64.141 62.300 -0.029 0.000 1.102 229 V CB -1.065 30.743 31.823 -0.025 0.000 0.705 229 V HN 0.103 nan 8.190 nan 0.000 0.475 230 D N -1.928 118.455 120.400 -0.028 0.000 2.388 230 D HA 0.132 4.772 4.640 -0.001 0.000 0.208 230 D C 0.679 176.975 176.300 -0.007 0.000 1.035 230 D CA 0.574 54.550 54.000 -0.039 0.000 0.875 230 D CB 0.576 41.354 40.800 -0.036 0.000 0.984 230 D HN 0.498 nan 8.370 nan 0.000 0.508 231 H N -1.152 117.851 119.070 -0.112 0.000 3.094 231 H HA 0.109 4.664 4.556 -0.001 0.000 0.346 231 H C -2.280 173.026 175.328 -0.038 0.000 1.238 231 H CA -1.060 54.921 56.048 -0.111 0.000 1.209 231 H CB 2.682 32.376 29.762 -0.114 0.000 1.911 231 H HN -0.361 nan 8.280 nan 0.000 0.540 232 P HA -0.119 nan 4.420 nan 0.000 0.215 232 P C 0.462 177.742 177.300 -0.033 0.000 1.157 232 P CA 1.426 64.394 63.100 -0.221 0.000 0.868 232 P CB 0.089 31.618 31.700 -0.286 0.000 0.788 233 H N -1.173 117.897 119.070 -0.000 0.000 2.574 233 H HA 0.177 4.732 4.556 -0.001 0.000 0.277 233 H C 1.704 177.100 175.328 0.113 0.000 1.058 233 H CA 0.467 56.597 56.048 0.137 0.000 1.171 233 H CB -1.443 28.465 29.762 0.243 0.000 1.304 233 H HN 0.103 nan 8.280 nan 0.000 0.620 234 G N 0.185 109.090 108.800 0.174 0.000 3.028 234 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.205 234 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.205 234 G C 1.709 176.636 174.900 0.045 0.000 1.182 234 G CA 0.445 45.602 45.100 0.095 0.000 0.860 234 G HN 0.537 nan 8.290 nan 0.000 0.507 235 G N 0.957 109.781 108.800 0.041 0.000 2.545 235 G HA2 0.110 4.069 3.960 -0.001 0.000 0.217 235 G HA3 0.110 4.069 3.960 -0.001 0.000 0.217 235 G C 1.764 176.672 174.900 0.014 0.000 1.218 235 G CA 1.054 46.163 45.100 0.015 0.000 0.787 235 G HN 1.377 nan 8.290 nan 0.000 0.571 236 G N -0.425 108.387 108.800 0.021 0.000 2.249 236 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.269 236 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.269 236 G C 0.667 175.568 174.900 0.003 0.000 0.979 236 G CA 0.844 45.950 45.100 0.010 0.000 0.644 236 G HN 0.556 nan 8.290 nan 0.000 0.546 237 E N 1.663 121.865 120.200 0.002 0.000 1.896 237 E HA 0.386 4.735 4.350 -0.001 0.000 0.276 237 E C 1.164 177.763 176.600 -0.001 0.000 1.171 237 E CA 0.899 57.298 56.400 -0.001 0.000 1.118 237 E CB -0.923 28.775 29.700 -0.003 0.000 1.077 237 E HN 1.541 nan 8.360 nan 0.000 0.452 238 G N 5.027 113.826 108.800 -0.002 0.000 2.686 238 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.211 238 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.211 238 G C 0.169 175.069 174.900 -0.001 0.000 0.829 238 G CA 0.015 45.114 45.100 -0.002 0.000 0.993 238 G HN 0.594 nan 8.290 nan 0.000 0.330 239 R N -1.157 119.343 120.500 -0.001 0.000 2.333 239 R HA -0.159 4.180 4.340 -0.001 0.000 0.213 239 R C 1.282 177.586 176.300 0.006 0.000 0.711 239 R CA 1.360 57.461 56.100 0.001 0.000 0.476 239 R CB -1.590 28.709 30.300 -0.002 0.000 1.300 239 R HN 1.857 nan 8.270 nan 0.000 0.536 240 A N 2.068 124.893 122.820 0.009 0.000 2.351 240 A HA 0.566 4.885 4.320 -0.001 0.000 0.257 240 A C -1.465 176.129 177.584 0.017 0.000 1.087 240 A CA -1.004 51.039 52.037 0.009 0.000 0.798 240 A CB 0.280 19.284 19.000 0.006 0.000 1.033 240 A HN 0.217 nan 8.150 nan 0.000 0.488 241 P HA 0.533 nan 4.420 nan 0.000 0.281 241 P C -0.958 176.345 177.300 0.005 0.000 1.264 241 P CA -0.817 62.292 63.100 0.015 0.000 0.824 241 P CB 0.430 32.134 31.700 0.006 0.000 1.092 242 R N 0.241 120.748 120.500 0.012 0.000 2.458 242 R HA 0.396 4.735 4.340 -0.001 0.000 0.303 242 R C 1.199 177.445 176.300 -0.090 0.000 1.013 242 R CA 0.420 56.486 56.100 -0.058 0.000 1.026 242 R CB -1.059 29.233 30.300 -0.014 0.000 0.948 242 R HN 0.666 nan 8.270 nan 0.000 0.417 243 G N 2.420 111.139 108.800 -0.135 0.000 4.198 243 G HA2 0.419 4.378 3.960 -0.001 0.000 0.282 243 G HA3 0.419 4.378 3.960 -0.001 0.000 0.282 243 G C -0.236 174.589 174.900 -0.126 0.000 1.262 243 G CA -0.198 44.841 45.100 -0.101 0.000 1.473 243 G HN 0.444 nan 8.290 nan 0.000 0.624 244 R N -0.157 120.266 120.500 -0.129 0.000 3.343 244 R HA 0.289 4.628 4.340 -0.001 0.000 0.282 244 R C -3.164 173.085 176.300 -0.085 0.000 0.974 244 R CA -0.850 55.175 56.100 -0.124 0.000 0.857 244 R CB 0.168 30.342 30.300 -0.209 0.000 1.322 244 R HN 0.020 nan 8.270 nan 0.000 0.537 245 P HA 0.273 nan 4.420 nan 0.000 0.276 245 P C -2.500 174.828 177.300 0.046 0.000 1.243 245 P CA -1.062 62.048 63.100 0.016 0.000 0.768 245 P CB 0.308 32.030 31.700 0.036 0.000 0.856 246 P HA 0.086 nan 4.420 nan 0.000 0.261 246 P C -0.742 176.709 177.300 0.251 0.000 1.165 246 P CA 0.982 64.254 63.100 0.287 0.000 0.759 246 P CB 0.222 32.066 31.700 0.239 0.000 0.772 247 A N 2.508 125.550 122.820 0.370 0.000 2.539 247 A HA 0.625 4.944 4.320 -0.001 0.000 0.296 247 A C 0.039 177.572 177.584 -0.086 0.000 1.073 247 A CA -0.447 51.654 52.037 0.107 0.000 0.700 247 A CB 1.052 20.066 19.000 0.023 0.000 1.296 247 A HN 0.494 nan 8.150 nan 0.000 0.405 248 S N 1.350 116.795 115.700 -0.426 0.000 2.589 248 S HA 0.329 4.798 4.470 -0.001 0.000 0.265 248 S C -1.768 172.574 174.600 -0.430 0.000 1.342 248 S CA -0.250 57.613 58.200 -0.561 0.000 1.005 248 S CB 0.219 62.473 63.200 -1.578 0.000 0.909 248 S HN 0.385 nan 8.310 nan 0.000 0.555 249 P HA -0.083 nan 4.420 nan 0.000 0.216 249 P C 1.134 178.089 177.300 -0.576 0.000 1.150 249 P CA 1.409 64.215 63.100 -0.490 0.000 0.843 249 P CB -0.080 31.098 31.700 -0.870 0.000 0.787 250 W N -1.560 119.552 121.300 -0.314 0.000 2.584 250 W HA 0.165 4.824 4.660 -0.001 0.000 0.264 250 W C 1.606 177.970 176.519 -0.259 0.000 1.264 250 W CA 1.349 58.556 57.345 -0.229 0.000 1.306 250 W CB -0.678 28.712 29.460 -0.115 0.000 1.110 250 W HN 0.169 nan 8.180 nan 0.000 0.606 251 G N -0.925 107.732 108.800 -0.239 0.000 2.905 251 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.196 251 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.196 251 G C 0.118 174.964 174.900 -0.091 0.000 1.044 251 G CA -0.275 44.737 45.100 -0.147 0.000 0.778 251 G HN 0.144 nan 8.290 nan 0.000 0.474 252 W N 2.616 123.995 121.300 0.132 0.000 2.148 252 W HA 0.590 5.249 4.660 -0.001 0.000 0.347 252 W C 0.209 176.791 176.519 0.104 0.000 1.288 252 W CA -0.274 57.130 57.345 0.099 0.000 1.252 252 W CB -0.032 29.480 29.460 0.087 0.000 1.156 252 W HN 0.264 nan 8.180 nan 0.000 0.580 253 Q N 0.947 121.012 119.800 0.441 0.000 2.421 253 Q HA 0.057 4.396 4.340 -0.001 0.000 0.255 253 Q C 0.710 177.009 176.000 0.497 0.000 1.013 253 Q CA 0.432 56.434 55.803 0.332 0.000 0.895 253 Q CB 1.129 29.993 28.738 0.210 0.000 1.271 253 Q HN 0.621 nan 8.270 nan 0.000 0.460 254 T N -0.806 113.961 114.554 0.355 0.000 3.058 254 T HA 0.063 4.412 4.350 -0.001 0.000 0.278 254 T C 0.981 175.816 174.700 0.225 0.000 0.974 254 T CA -0.162 62.167 62.100 0.382 0.000 0.893 254 T CB 0.302 69.394 68.868 0.373 0.000 1.138 254 T HN 0.633 nan 8.240 nan 0.000 0.529 255 K N 0.054 120.558 120.400 0.174 0.000 2.486 255 K HA 0.380 4.699 4.320 -0.001 0.000 0.194 255 K C 1.509 178.167 176.600 0.096 0.000 1.033 255 K CA 1.019 57.379 56.287 0.121 0.000 1.004 255 K CB 0.164 32.726 32.500 0.103 0.000 0.798 255 K HN 0.290 nan 8.250 nan 0.000 0.495 256 G N 0.902 109.762 108.800 0.101 0.000 4.378 256 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.214 256 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.214 256 G C -0.341 174.592 174.900 0.055 0.000 0.740 256 G CA -0.611 44.529 45.100 0.068 0.000 0.826 256 G HN 0.152 nan 8.290 nan 0.000 0.549 257 L N 2.621 123.890 121.223 0.076 0.000 2.737 257 L HA 0.149 4.488 4.340 -0.001 0.000 0.275 257 L C 0.426 177.295 176.870 -0.003 0.000 1.179 257 L CA 0.298 55.168 54.840 0.051 0.000 0.970 257 L CB 0.175 42.291 42.059 0.095 0.000 1.268 257 L HN 0.050 nan 8.230 nan 0.000 0.485 258 K N 3.249 123.642 120.400 -0.012 0.000 2.412 258 K HA 0.092 4.411 4.320 -0.001 0.000 0.281 258 K C -0.002 176.557 176.600 -0.069 0.000 1.027 258 K CA 0.131 56.396 56.287 -0.036 0.000 0.989 258 K CB 0.762 33.249 32.500 -0.021 0.000 0.935 258 K HN 0.537 nan 8.250 nan 0.000 0.475 259 T N 4.091 118.583 114.554 -0.103 0.000 2.847 259 T HA 0.436 4.785 4.350 -0.001 0.000 0.291 259 T C -1.248 173.387 174.700 -0.108 0.000 0.998 259 T CA -0.790 61.228 62.100 -0.137 0.000 0.967 259 T CB 0.372 69.094 68.868 -0.243 0.000 0.954 259 T HN 0.729 nan 8.240 nan 0.000 0.441 260 R N 4.394 124.844 120.500 -0.084 0.000 3.776 260 R HA 0.090 4.429 4.340 -0.001 0.000 0.314 260 R C -0.897 175.374 176.300 -0.049 0.000 0.920 260 R CA -0.567 55.495 56.100 -0.065 0.000 1.117 260 R CB 0.415 30.685 30.300 -0.050 0.000 1.365 260 R HN 0.850 nan 8.270 nan 0.000 0.437 261 K N 4.595 124.966 120.400 -0.048 0.000 2.405 261 K HA -0.083 4.236 4.320 -0.001 0.000 0.273 261 K C 0.299 176.884 176.600 -0.025 0.000 1.116 261 K CA 0.249 56.515 56.287 -0.035 0.000 1.155 261 K CB 0.543 33.023 32.500 -0.034 0.000 0.858 261 K HN 0.550 nan 8.250 nan 0.000 0.477 262 R N 2.378 122.866 120.500 -0.019 0.000 2.096 262 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 262 R C 1.523 177.820 176.300 -0.006 0.000 1.127 262 R CA 1.814 57.907 56.100 -0.012 0.000 0.968 262 R CB -0.339 29.956 30.300 -0.010 0.000 0.861 262 R HN 0.704 nan 8.270 nan 0.000 0.440 263 R N 1.899 122.395 120.500 -0.007 0.000 2.386 263 R HA 0.066 4.405 4.340 -0.001 0.000 0.216 263 R C 0.046 176.345 176.300 -0.002 0.000 1.119 263 R CA 0.185 56.284 56.100 -0.002 0.000 1.158 263 R CB -0.249 30.049 30.300 -0.003 0.000 1.057 263 R HN 0.011 nan 8.270 nan 0.000 0.489 264 K N 2.298 122.696 120.400 -0.005 0.000 2.350 264 K HA 0.092 4.411 4.320 -0.001 0.000 0.279 264 K C -1.395 175.208 176.600 0.005 0.000 1.027 264 K CA -1.712 54.570 56.287 -0.008 0.000 0.969 264 K CB 0.901 33.391 32.500 -0.017 0.000 0.954 264 K HN -0.110 nan 8.250 nan 0.000 0.474 265 P HA -0.111 nan 4.420 nan 0.000 0.217 265 P C 0.618 177.933 177.300 0.024 0.000 1.150 265 P CA 1.182 64.291 63.100 0.016 0.000 0.832 265 P CB 0.187 31.875 31.700 -0.019 0.000 0.787 266 S N -0.000 115.670 115.700 -0.050 0.000 2.469 266 S HA -0.111 4.358 4.470 -0.001 0.000 0.238 266 S C 2.174 176.820 174.600 0.076 0.000 0.998 266 S CA 1.177 59.329 58.200 -0.079 0.000 0.957 266 S CB -0.937 62.206 63.200 -0.095 0.000 0.764 266 S HN 0.261 nan 8.310 nan 0.000 0.514 267 S N 2.221 117.964 115.700 0.072 0.000 2.382 267 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 267 S C 1.790 176.450 174.600 0.100 0.000 1.027 267 S CA 1.318 59.559 58.200 0.068 0.000 0.991 267 S CB -0.137 63.084 63.200 0.036 0.000 0.823 267 S HN 0.696 nan 8.310 nan 0.000 0.469 268 R N -0.609 119.982 120.500 0.150 0.000 2.325 268 R HA 0.257 4.596 4.340 -0.001 0.000 0.214 268 R C 0.705 177.010 176.300 0.009 0.000 0.961 268 R CA 0.740 56.882 56.100 0.069 0.000 1.086 268 R CB -0.771 29.543 30.300 0.022 0.000 1.037 268 R HN 0.358 nan 8.270 nan 0.000 0.493 269 F N 0.230 120.136 119.950 -0.074 0.000 2.717 269 F HA 0.340 4.866 4.527 -0.001 0.000 0.297 269 F C 0.531 176.294 175.800 -0.062 0.000 1.113 269 F CA -1.006 56.935 58.000 -0.098 0.000 1.319 269 F CB 0.268 39.208 39.000 -0.100 0.000 1.097 269 F HN 0.022 nan 8.300 nan 0.000 0.595 270 I N -1.198 119.442 120.570 0.117 0.000 2.924 270 I HA 0.620 4.789 4.170 -0.001 0.000 0.316 270 I C -0.851 175.280 176.117 0.024 0.000 1.014 270 I CA -1.649 59.691 61.300 0.067 0.000 1.106 270 I CB 0.871 38.906 38.000 0.059 0.000 1.311 270 I HN -0.179 nan 8.210 nan 0.000 0.502 271 I N 2.500 123.082 120.570 0.019 0.000 2.586 271 I HA 0.752 4.921 4.170 -0.001 0.000 0.288 271 I C 0.064 176.186 176.117 0.009 0.000 1.147 271 I CA 0.036 61.340 61.300 0.006 0.000 1.047 271 I CB 1.289 39.288 38.000 -0.001 0.000 1.244 271 I HN 1.243 nan 8.210 nan 0.000 0.429 272 A N 0.000 122.824 122.820 0.006 0.000 2.254 272 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 272 A CA 0.000 52.041 52.037 0.006 0.000 0.836 272 A CB 0.000 19.004 19.000 0.007 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486