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 3knm_1_D 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 AR 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 0.000 177.567 177.584 -0.028 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 V N 1.219 121.105 119.914 -0.046 0.000 3.541 3 V HA -0.189 3.930 4.120 -0.001 0.000 0.501 3 V C -0.165 175.920 176.094 -0.016 0.000 0.682 3 V CA 1.529 63.812 62.300 -0.028 0.000 2.045 3 V CB -1.519 30.303 31.823 -0.002 0.000 2.474 3 V HN 0.709 nan 8.190 nan 0.000 0.507 4 K N 4.254 124.646 120.400 -0.012 0.000 2.130 4 K HA 0.753 5.073 4.320 -0.001 0.000 0.268 4 K C -0.283 176.360 176.600 0.072 0.000 0.983 4 K CA -0.896 55.379 56.287 -0.020 0.000 0.893 4 K CB 2.239 34.682 32.500 -0.095 0.000 1.066 4 K HN 0.614 nan 8.250 nan 0.000 0.450 5 K N 1.760 122.193 120.400 0.055 0.000 2.208 5 K HA 0.451 4.771 4.320 -0.001 0.000 0.247 5 K C -1.201 175.515 176.600 0.194 0.000 0.953 5 K CA -0.672 55.729 56.287 0.191 0.000 0.837 5 K CB 0.817 33.391 32.500 0.124 0.000 1.131 5 K HN 0.270 nan 8.250 nan 0.000 0.431 6 F N 1.330 121.296 119.950 0.028 0.000 2.483 6 F HA 0.451 4.978 4.527 -0.001 0.000 0.329 6 F C 0.665 176.475 175.800 0.018 0.000 1.064 6 F CA -0.795 57.229 58.000 0.040 0.000 0.986 6 F CB 1.076 40.060 39.000 -0.026 0.000 1.218 6 F HN 0.223 nan 8.300 nan 0.000 0.484 7 K N 2.502 123.089 120.400 0.312 0.000 2.138 7 K HA 0.194 4.514 4.320 -0.001 0.000 0.251 7 K C -1.771 174.876 176.600 0.078 0.000 1.015 7 K CA -1.451 54.966 56.287 0.216 0.000 0.917 7 K CB 0.477 33.155 32.500 0.297 0.000 1.021 7 K HN 0.268 nan 8.250 nan 0.000 0.485 8 P HA -0.099 nan 4.420 nan 0.000 0.258 8 P C 0.024 177.294 177.300 -0.049 0.000 1.319 8 P CA 0.528 63.572 63.100 -0.095 0.000 0.785 8 P CB -0.463 31.189 31.700 -0.079 0.000 1.252 9 Y N -0.759 119.543 120.300 0.004 0.000 2.716 9 Y HA 0.269 4.819 4.550 -0.000 0.000 0.351 9 Y C 0.174 176.072 175.900 -0.003 0.000 1.220 9 Y CA -0.033 58.072 58.100 0.008 0.000 1.255 9 Y CB -1.188 37.293 38.460 0.034 0.000 1.115 9 Y HN -0.013 nan 8.280 nan 0.000 0.484 10 T N -0.002 114.472 114.554 -0.133 0.000 3.478 10 T HA 0.141 4.491 4.350 -0.001 0.000 0.436 10 T C -3.260 171.310 174.700 -0.217 0.000 1.554 10 T CA -1.139 60.876 62.100 -0.141 0.000 1.084 10 T CB 0.864 69.641 68.868 -0.153 0.000 1.531 10 T HN 0.044 nan 8.240 nan 0.000 0.452 11 P HA 0.205 nan 4.420 nan 0.000 0.274 11 P C 0.681 177.850 177.300 -0.218 0.000 1.264 11 P CA 1.351 64.322 63.100 -0.214 0.000 0.795 11 P CB 0.276 31.892 31.700 -0.140 0.000 1.064 12 S N -2.977 112.600 115.700 -0.205 0.000 3.257 12 S HA -0.264 4.205 4.470 -0.001 0.000 0.300 12 S C 1.079 175.541 174.600 -0.231 0.000 1.275 12 S CA 1.642 59.753 58.200 -0.147 0.000 1.023 12 S CB -1.918 61.212 63.200 -0.117 0.000 1.180 12 S HN 0.667 nan 8.310 nan 0.000 0.660 13 R N 1.543 121.852 120.500 -0.317 0.000 2.437 13 R HA 0.358 4.698 4.340 -0.001 0.000 0.184 13 R C 2.225 178.324 176.300 -0.334 0.000 0.850 13 R CA 0.696 56.540 56.100 -0.425 0.000 1.073 13 R CB -0.368 29.599 30.300 -0.555 0.000 1.336 13 R HN 0.579 nan 8.270 nan 0.000 0.640 14 R N -0.027 120.256 120.500 -0.362 0.000 2.133 14 R HA -0.218 4.122 4.340 -0.001 0.000 0.245 14 R C 1.718 177.909 176.300 -0.181 0.000 1.137 14 R CA 2.259 58.158 56.100 -0.334 0.000 0.947 14 R CB -1.256 28.690 30.300 -0.591 0.000 0.865 14 R HN 0.262 nan 8.270 nan 0.000 0.437 15 F N 1.130 121.026 119.950 -0.090 0.000 2.163 15 F HA 0.061 4.587 4.527 -0.001 0.000 0.297 15 F C 2.008 177.753 175.800 -0.092 0.000 1.094 15 F CA -0.248 57.705 58.000 -0.078 0.000 1.290 15 F CB -0.135 38.813 39.000 -0.086 0.000 1.017 15 F HN 0.038 nan 8.300 nan 0.000 0.483 16 M N 1.555 121.164 119.600 0.016 0.000 2.233 16 M HA -0.009 4.471 4.480 -0.001 0.000 0.307 16 M C -0.301 175.979 176.300 -0.033 0.000 1.026 16 M CA 1.041 56.269 55.300 -0.120 0.000 1.109 16 M CB 0.352 32.725 32.600 -0.379 0.000 1.463 16 M HN 0.176 nan 8.290 nan 0.000 0.436 17 T N 2.726 117.299 114.554 0.031 0.000 3.767 17 T HA 0.529 4.878 4.350 -0.001 0.000 0.360 17 T C -0.594 174.220 174.700 0.189 0.000 1.181 17 T CA -0.747 61.477 62.100 0.208 0.000 1.110 17 T CB 0.365 69.313 68.868 0.133 0.000 1.201 17 T HN 0.815 nan 8.240 nan 0.000 0.474 18 V N 0.963 121.064 119.914 0.311 0.000 3.211 18 V HA 1.020 5.140 4.120 -0.001 0.000 0.319 18 V C 0.755 176.854 176.094 0.008 0.000 1.096 18 V CA -0.915 61.499 62.300 0.190 0.000 1.029 18 V CB 0.781 32.780 31.823 0.294 0.000 1.137 18 V HN 1.446 nan 8.190 nan 0.000 0.453 19 A N 1.100 123.840 122.820 -0.133 0.000 2.388 19 A HA 0.479 4.798 4.320 -0.001 0.000 0.257 19 A C -0.018 177.090 177.584 -0.794 0.000 1.095 19 A CA 0.071 51.893 52.037 -0.358 0.000 0.791 19 A CB -0.033 18.806 19.000 -0.268 0.000 1.029 19 A HN 1.152 nan 8.150 nan 0.000 0.489 20 D N 0.864 120.975 120.400 -0.482 0.000 2.351 20 D HA 0.291 4.930 4.640 -0.001 0.000 0.251 20 D C -0.598 175.425 176.300 -0.461 0.000 1.137 20 D CA 0.150 53.911 54.000 -0.399 0.000 0.879 20 D CB 0.060 40.766 40.800 -0.157 0.000 1.181 20 D HN 0.328 nan 8.370 nan 0.000 0.448 21 F N 2.034 122.005 119.950 0.035 0.000 2.925 21 F HA 0.152 4.678 4.527 -0.001 0.000 0.302 21 F C 1.837 177.652 175.800 0.026 0.000 1.189 21 F CA -0.454 57.566 58.000 0.034 0.000 1.346 21 F CB 0.168 39.169 39.000 0.002 0.000 0.954 21 F HN 0.379 nan 8.300 nan 0.000 0.506 22 S N -1.343 114.437 115.700 0.133 0.000 2.425 22 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 22 S C 1.803 176.456 174.600 0.088 0.000 1.024 22 S CA 0.418 58.674 58.200 0.093 0.000 0.951 22 S CB -0.116 63.113 63.200 0.049 0.000 0.796 22 S HN 0.292 nan 8.310 nan 0.000 0.498 23 E N 2.099 122.354 120.200 0.092 0.000 2.058 23 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 23 E C 1.909 178.566 176.600 0.096 0.000 0.997 23 E CA 1.092 57.540 56.400 0.080 0.000 0.801 23 E CB -0.695 29.053 29.700 0.080 0.000 0.746 23 E HN 0.652 nan 8.360 nan 0.000 0.450 24 I N 0.934 121.594 120.570 0.150 0.000 2.332 24 I HA -0.203 3.966 4.170 -0.001 0.000 0.211 24 I C 0.389 176.562 176.117 0.093 0.000 1.055 24 I CA 1.406 62.792 61.300 0.143 0.000 1.366 24 I CB -0.492 37.634 38.000 0.209 0.000 1.173 24 I HN 0.152 nan 8.210 nan 0.000 0.400 25 T N 0.441 115.048 114.554 0.088 0.000 0.555 25 T HA -0.389 3.960 4.350 -0.001 0.000 0.772 25 T C 0.695 175.415 174.700 0.033 0.000 0.991 25 T CA 1.532 63.663 62.100 0.051 0.000 4.066 25 T CB -0.599 68.301 68.868 0.054 0.000 2.298 25 T HN 0.906 nan 8.240 nan 0.000 0.398 26 K N -1.059 119.353 120.400 0.020 0.000 5.503 26 K HA -0.257 4.063 4.320 -0.001 0.000 0.447 26 K C 0.206 176.811 176.600 0.009 0.000 0.396 26 K CA 2.263 58.557 56.287 0.011 0.000 1.904 26 K CB -1.488 31.016 32.500 0.006 0.000 0.786 26 K HN 1.055 nan 8.250 nan 0.000 0.639 27 T N -0.032 114.531 114.554 0.015 0.000 3.011 27 T HA 0.457 4.806 4.350 -0.001 0.000 0.303 27 T C -0.416 174.298 174.700 0.023 0.000 0.997 27 T CA -0.305 61.806 62.100 0.017 0.000 1.007 27 T CB 1.932 70.809 68.868 0.015 0.000 1.017 27 T HN 0.332 nan 8.240 nan 0.000 0.443 28 E N 3.577 123.782 120.200 0.010 0.000 2.062 28 E HA 0.288 4.638 4.350 -0.001 0.000 0.196 28 E C -1.952 174.658 176.600 0.018 0.000 0.949 28 E CA 0.305 56.702 56.400 -0.006 0.000 0.889 28 E CB -0.650 29.029 29.700 -0.036 0.000 0.928 28 E HN 0.542 nan 8.360 nan 0.000 0.476 29 P HA -0.027 nan 4.420 nan 0.000 0.264 29 P C -0.333 177.000 177.300 0.055 0.000 1.183 29 P CA 0.393 63.508 63.100 0.026 0.000 0.763 29 P CB 0.640 32.351 31.700 0.019 0.000 0.807 30 E N 1.946 122.181 120.200 0.059 0.000 2.410 30 E HA 0.035 4.384 4.350 -0.001 0.000 0.255 30 E C 0.166 176.847 176.600 0.134 0.000 1.194 30 E CA -0.297 56.168 56.400 0.109 0.000 0.955 30 E CB 0.246 29.958 29.700 0.021 0.000 0.988 30 E HN 0.274 nan 8.360 nan 0.000 0.461 31 K N 1.105 121.656 120.400 0.252 0.000 2.228 31 K HA 0.016 4.336 4.320 -0.001 0.000 0.284 31 K C 1.017 177.694 176.600 0.129 0.000 1.088 31 K CA 0.237 56.631 56.287 0.179 0.000 0.941 31 K CB -0.177 32.433 32.500 0.184 0.000 1.158 31 K HN 0.430 nan 8.250 nan 0.000 0.438 32 S N 3.967 119.712 115.700 0.075 0.000 2.407 32 S HA -0.211 4.258 4.470 -0.001 0.000 0.244 32 S C 0.512 175.141 174.600 0.049 0.000 1.077 32 S CA 1.233 59.462 58.200 0.048 0.000 1.159 32 S CB -0.320 62.900 63.200 0.033 0.000 1.045 32 S HN 0.528 nan 8.310 nan 0.000 0.438 33 L N 1.077 122.330 121.223 0.050 0.000 2.552 33 L HA -0.062 4.278 4.340 -0.001 0.000 0.315 33 L C 0.997 177.895 176.870 0.047 0.000 1.301 33 L CA 0.714 55.578 54.840 0.040 0.000 0.840 33 L CB -0.780 41.302 42.059 0.039 0.000 1.067 33 L HN 0.185 nan 8.230 nan 0.000 0.558 34 V N 3.121 123.053 119.914 0.030 0.000 2.876 34 V HA -0.179 3.940 4.120 -0.001 0.000 0.240 34 V C 0.945 177.067 176.094 0.047 0.000 0.972 34 V CA 1.214 63.529 62.300 0.026 0.000 1.187 34 V CB -0.996 30.832 31.823 0.009 0.000 0.988 34 V HN 0.827 nan 8.190 nan 0.000 0.484 35 K N 3.989 124.418 120.400 0.049 0.000 2.826 35 K HA 0.295 4.614 4.320 -0.001 0.000 0.187 35 K C -2.505 174.068 176.600 -0.045 0.000 1.662 35 K CA 0.106 56.419 56.287 0.044 0.000 1.307 35 K CB 0.129 32.748 32.500 0.200 0.000 1.792 35 K HN 0.407 nan 8.250 nan 0.000 0.618 36 P HA 0.509 nan 4.420 nan 0.000 0.292 36 P C -0.641 176.685 177.300 0.044 0.000 1.300 36 P CA -0.560 62.532 63.100 -0.014 0.000 0.900 36 P CB 1.889 33.579 31.700 -0.016 0.000 1.139 37 L N 0.502 121.779 121.223 0.091 0.000 2.341 37 L HA 0.498 4.837 4.340 -0.001 0.000 0.254 37 L C 0.403 177.303 176.870 0.050 0.000 1.040 37 L CA -1.174 53.707 54.840 0.070 0.000 0.837 37 L CB 2.161 44.263 42.059 0.072 0.000 1.425 37 L HN 0.288 nan 8.230 nan 0.000 0.414 38 K N 2.372 122.781 120.400 0.014 0.000 2.079 38 K HA 0.027 4.347 4.320 -0.001 0.000 0.255 38 K C -0.121 176.473 176.600 -0.011 0.000 1.114 38 K CA -0.080 56.210 56.287 0.006 0.000 1.056 38 K CB 0.147 32.644 32.500 -0.004 0.000 1.176 38 K HN 0.402 nan 8.250 nan 0.000 0.353 39 K N 3.744 124.153 120.400 0.015 0.000 2.278 39 K HA 0.029 4.348 4.320 -0.001 0.000 0.289 39 K C -0.897 175.700 176.600 -0.006 0.000 1.080 39 K CA -0.115 56.169 56.287 -0.005 0.000 0.934 39 K CB 0.406 32.950 32.500 0.074 0.000 1.093 39 K HN 0.385 nan 8.250 nan 0.000 0.459 40 T N 3.674 118.209 114.554 -0.031 0.000 2.848 40 T HA 0.109 4.458 4.350 -0.001 0.000 0.283 40 T C 0.472 175.172 174.700 -0.001 0.000 0.919 40 T CA -0.297 61.794 62.100 -0.014 0.000 1.071 40 T CB 0.593 69.446 68.868 -0.025 0.000 0.912 40 T HN 0.709 nan 8.240 nan 0.000 0.570 41 G N 1.698 110.508 108.800 0.018 0.000 2.491 41 G HA2 0.500 4.459 3.960 -0.001 0.000 0.242 41 G HA3 0.500 4.459 3.960 -0.001 0.000 0.242 41 G C 0.234 175.148 174.900 0.023 0.000 1.266 41 G CA -0.322 44.796 45.100 0.029 0.000 0.844 41 G HN 0.977 nan 8.290 nan 0.000 0.571 42 G N 1.473 110.289 108.800 0.027 0.000 1.834 42 G HA2 0.374 4.333 3.960 -0.001 0.000 0.247 42 G HA3 0.374 4.333 3.960 -0.001 0.000 0.247 42 G C 0.170 175.083 174.900 0.023 0.000 1.691 42 G CA -0.568 44.545 45.100 0.021 0.000 0.922 42 G HN 0.877 nan 8.290 nan 0.000 0.682 43 R N 1.200 121.716 120.500 0.027 0.000 2.328 43 R HA 0.201 4.540 4.340 -0.001 0.000 0.206 43 R C 0.615 176.925 176.300 0.016 0.000 0.990 43 R CA 0.289 56.406 56.100 0.028 0.000 1.085 43 R CB -0.337 29.984 30.300 0.034 0.000 0.998 43 R HN 0.608 nan 8.270 nan 0.000 0.484 44 N N -0.573 118.133 118.700 0.010 0.000 3.043 44 N HA 0.019 4.759 4.740 -0.001 0.000 0.243 44 N C -1.186 174.325 175.510 0.001 0.000 1.347 44 N CA -0.778 52.275 53.050 0.004 0.000 0.896 44 N CB 0.475 38.962 38.487 0.000 0.000 1.501 44 N HN 0.062 nan 8.380 nan 0.000 0.504 45 N N 0.291 118.989 118.700 -0.003 0.000 2.260 45 N HA -0.071 4.668 4.740 -0.001 0.000 0.270 45 N C -0.164 175.344 175.510 -0.004 0.000 1.281 45 N CA 0.190 53.236 53.050 -0.005 0.000 0.918 45 N CB -0.477 38.005 38.487 -0.009 0.000 1.028 45 N HN 0.531 nan 8.380 nan 0.000 0.482 46 Q N -0.009 119.788 119.800 -0.005 0.000 2.605 46 Q HA 0.238 4.578 4.340 -0.001 0.000 0.184 46 Q C 0.843 176.842 176.000 -0.002 0.000 1.188 46 Q CA 1.084 56.885 55.803 -0.004 0.000 0.906 46 Q CB -1.169 27.566 28.738 -0.005 0.000 1.695 46 Q HN 0.854 nan 8.270 nan 0.000 0.479 47 G N -0.328 108.472 108.800 -0.001 0.000 3.146 47 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.242 47 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.242 47 G C -0.439 174.461 174.900 0.000 0.000 1.853 47 G CA -0.678 44.422 45.100 0.000 0.000 1.465 47 G HN 0.371 nan 8.290 nan 0.000 0.537 48 R N 1.378 121.879 120.500 0.001 0.000 2.784 48 R HA 0.491 4.831 4.340 -0.001 0.000 0.266 48 R C 0.753 177.053 176.300 -0.000 0.000 1.044 48 R CA -0.146 55.955 56.100 0.002 0.000 1.151 48 R CB 0.089 30.394 30.300 0.008 0.000 1.037 48 R HN 0.862 nan 8.270 nan 0.000 0.478 49 I N 0.275 120.842 120.570 -0.004 0.000 2.638 49 I HA 0.010 4.180 4.170 -0.001 0.000 0.286 49 I C 0.861 176.979 176.117 0.002 0.000 1.088 49 I CA 0.225 61.519 61.300 -0.009 0.000 1.397 49 I CB 1.179 39.159 38.000 -0.033 0.000 1.414 49 I HN 0.825 nan 8.210 nan 0.000 0.566 50 T N 2.596 117.151 114.554 0.002 0.000 3.016 50 T HA 0.271 4.620 4.350 -0.001 0.000 0.271 50 T C 0.072 174.781 174.700 0.015 0.000 0.968 50 T CA -0.084 62.019 62.100 0.004 0.000 0.891 50 T CB 0.034 68.894 68.868 -0.014 0.000 1.149 50 T HN 0.333 nan 8.240 nan 0.000 0.524 51 V N 3.371 123.295 119.914 0.017 0.000 2.546 51 V HA 0.372 4.492 4.120 -0.001 0.000 0.260 51 V C -0.048 176.044 176.094 -0.003 0.000 0.933 51 V CA -1.427 60.898 62.300 0.042 0.000 0.994 51 V CB -0.022 31.835 31.823 0.057 0.000 1.160 51 V HN 0.499 nan 8.190 nan 0.000 0.523 52 R N 1.341 121.769 120.500 -0.119 0.000 2.492 52 R HA -0.059 4.280 4.340 -0.001 0.000 0.272 52 R C 0.275 176.316 176.300 -0.432 0.000 0.965 52 R CA 0.377 56.166 56.100 -0.519 0.000 1.093 52 R CB -0.445 29.272 30.300 -0.972 0.000 0.868 52 R HN 0.463 nan 8.270 nan 0.000 0.425 53 F N -3.636 116.323 119.950 0.014 0.000 2.914 53 F HA -0.257 4.270 4.527 -0.001 0.000 0.304 53 F C 0.588 176.423 175.800 0.060 0.000 0.712 53 F CA 0.804 58.822 58.000 0.029 0.000 1.211 53 F CB -1.317 37.705 39.000 0.038 0.000 1.515 53 F HN 0.527 nan 8.300 nan 0.000 0.350 54 R N 0.852 121.437 120.500 0.142 0.000 2.531 54 R HA 0.814 5.153 4.340 -0.001 0.000 0.260 54 R C 0.980 177.342 176.300 0.104 0.000 1.144 54 R CA 0.238 56.413 56.100 0.125 0.000 1.171 54 R CB 0.502 30.854 30.300 0.087 0.000 1.199 54 R HN 0.610 nan 8.270 nan 0.000 0.594 55 G N -1.256 107.603 108.800 0.097 0.000 2.541 55 G HA2 0.328 4.287 3.960 -0.001 0.000 0.686 55 G HA3 0.328 4.287 3.960 -0.001 0.000 0.686 55 G C 0.009 174.970 174.900 0.102 0.000 1.286 55 G CA -0.042 45.110 45.100 0.087 0.000 0.894 55 G HN 1.001 nan 8.290 nan 0.000 0.575 56 G N -1.109 107.748 108.800 0.095 0.000 2.749 56 G HA2 0.444 4.403 3.960 -0.001 0.000 0.242 56 G HA3 0.444 4.403 3.960 -0.001 0.000 0.242 56 G C 1.466 176.446 174.900 0.134 0.000 1.364 56 G CA 1.392 46.558 45.100 0.109 0.000 0.888 56 G HN 3.290 nan 8.290 nan 0.000 0.566 57 G N -2.161 106.739 108.800 0.168 0.000 2.785 57 G HA2 0.288 4.248 3.960 -0.001 0.000 0.686 57 G HA3 0.288 4.248 3.960 -0.001 0.000 0.686 57 G C -0.146 174.887 174.900 0.221 0.000 1.155 57 G CA 0.680 45.907 45.100 0.212 0.000 0.760 57 G HN 2.067 nan 8.290 nan 0.000 0.624 58 H N 1.065 120.206 119.070 0.118 0.000 3.001 58 H HA 0.293 4.848 4.556 -0.001 0.000 0.334 58 H C 1.182 176.546 175.328 0.060 0.000 1.034 58 H CA 0.240 56.327 56.048 0.065 0.000 1.420 58 H CB 0.510 30.299 29.762 0.045 0.000 1.405 58 H HN 0.686 nan 8.280 nan 0.000 0.593 59 K N 3.517 124.225 120.400 0.513 0.000 2.561 59 K HA -0.062 4.258 4.320 -0.001 0.000 0.280 59 K C -0.591 176.032 176.600 0.038 0.000 0.975 59 K CA 0.474 56.907 56.287 0.242 0.000 1.024 59 K CB 0.341 32.989 32.500 0.246 0.000 0.883 59 K HN 0.703 nan 8.250 nan 0.000 0.496 60 R N 4.612 125.124 120.500 0.020 0.000 2.548 60 R HA 0.322 4.662 4.340 -0.001 0.000 0.280 60 R C -1.449 174.855 176.300 0.007 0.000 1.061 60 R CA -0.786 55.297 56.100 -0.029 0.000 0.915 60 R CB 0.714 31.009 30.300 -0.009 0.000 1.210 60 R HN 0.494 nan 8.270 nan 0.000 0.442 61 L N 3.992 125.208 121.223 -0.011 0.000 2.360 61 L HA 0.407 4.746 4.340 -0.001 0.000 0.271 61 L C -0.659 176.226 176.870 0.025 0.000 1.057 61 L CA -0.443 54.404 54.840 0.011 0.000 0.803 61 L CB 1.260 43.311 42.059 -0.014 0.000 1.207 61 L HN 0.704 nan 8.230 nan 0.000 0.445 62 Y N 2.564 122.810 120.300 -0.090 0.000 2.387 62 Y HA 0.454 5.003 4.550 -0.001 0.000 0.330 62 Y C -0.310 175.483 175.900 -0.177 0.000 1.133 62 Y CA -0.657 57.369 58.100 -0.123 0.000 1.152 62 Y CB 1.096 39.498 38.460 -0.096 0.000 1.215 62 Y HN 0.516 nan 8.280 nan 0.000 0.466 63 R N 6.440 126.359 120.500 -0.969 0.000 2.360 63 R HA 0.376 4.716 4.340 -0.001 0.000 0.318 63 R C -0.918 174.739 176.300 -1.072 0.000 0.950 63 R CA -0.727 54.852 56.100 -0.869 0.000 0.837 63 R CB 1.095 30.807 30.300 -0.980 0.000 1.165 63 R HN 0.746 nan 8.270 nan 0.000 0.458 64 I N 3.344 123.619 120.570 -0.491 0.000 2.436 64 I HA 0.276 4.445 4.170 -0.001 0.000 0.289 64 I C 0.085 176.022 176.117 -0.301 0.000 1.083 64 I CA -0.456 60.711 61.300 -0.222 0.000 1.372 64 I CB 0.424 38.444 38.000 0.034 0.000 1.408 64 I HN 0.466 nan 8.210 nan 0.000 0.516 65 I N 4.351 124.661 120.570 -0.433 0.000 2.822 65 I HA 0.466 4.636 4.170 -0.001 0.000 0.312 65 I C -0.463 175.409 176.117 -0.408 0.000 1.011 65 I CA -0.524 60.539 61.300 -0.394 0.000 1.105 65 I CB 1.574 39.264 38.000 -0.516 0.000 1.291 65 I HN 0.656 nan 8.210 nan 0.000 0.474 66 D N 3.753 124.016 120.400 -0.229 0.000 2.352 66 D HA 0.165 4.804 4.640 -0.001 0.000 0.245 66 D C -0.101 176.157 176.300 -0.070 0.000 1.224 66 D CA 0.028 53.931 54.000 -0.162 0.000 0.879 66 D CB 0.081 40.824 40.800 -0.095 0.000 1.057 66 D HN 0.563 nan 8.370 nan 0.000 0.491 67 F N 2.878 122.745 119.950 -0.140 0.000 2.641 67 F HA 0.070 4.596 4.527 -0.001 0.000 0.302 67 F C 0.714 176.369 175.800 -0.241 0.000 1.098 67 F CA -0.358 57.562 58.000 -0.133 0.000 1.318 67 F CB 0.499 39.455 39.000 -0.073 0.000 1.035 67 F HN 0.210 nan 8.300 nan 0.000 0.551 68 K N -0.249 119.999 120.400 -0.252 0.000 2.832 68 K HA 0.290 4.609 4.320 -0.001 0.000 0.243 68 K C -0.042 176.097 176.600 -0.768 0.000 1.117 68 K CA -0.591 55.237 56.287 -0.764 0.000 1.068 68 K CB 0.721 32.359 32.500 -1.436 0.000 1.286 68 K HN -0.024 nan 8.250 nan 0.000 0.553 69 R N 1.005 121.237 120.500 -0.446 0.000 2.339 69 R HA -0.038 4.301 4.340 -0.001 0.000 0.199 69 R C 0.671 176.784 176.300 -0.313 0.000 1.018 69 R CA 1.007 56.925 56.100 -0.303 0.000 1.036 69 R CB -0.043 30.178 30.300 -0.133 0.000 0.899 69 R HN 0.784 nan 8.270 nan 0.000 0.473 70 W N 0.502 121.583 121.300 -0.366 0.000 2.848 70 W HA -0.016 4.643 4.660 -0.001 0.000 0.241 70 W C 0.584 177.033 176.519 -0.117 0.000 1.289 70 W CA -0.323 56.816 57.345 -0.343 0.000 1.396 70 W CB -0.300 28.959 29.460 -0.335 0.000 1.138 70 W HN -0.094 nan 8.180 nan 0.000 0.677 71 D N 1.686 121.940 120.400 -0.244 0.000 2.120 71 D HA -0.167 4.472 4.640 -0.001 0.000 0.191 71 D C 0.758 177.070 176.300 0.020 0.000 0.994 71 D CA 1.577 55.519 54.000 -0.097 0.000 0.838 71 D CB -0.271 40.392 40.800 -0.229 0.000 0.976 71 D HN 0.173 nan 8.370 nan 0.000 0.447 72 K N 1.698 122.089 120.400 -0.015 0.000 2.265 72 K HA 0.258 4.577 4.320 -0.001 0.000 0.242 72 K C -0.535 176.153 176.600 0.147 0.000 1.137 72 K CA -0.208 56.118 56.287 0.064 0.000 1.082 72 K CB 1.247 33.757 32.500 0.016 0.000 1.731 72 K HN -0.051 nan 8.250 nan 0.000 0.392 73 V N 0.731 120.722 119.914 0.130 0.000 2.637 73 V HA 0.120 4.239 4.120 -0.001 0.000 0.296 73 V C 1.636 177.803 176.094 0.122 0.000 1.046 73 V CA 0.818 63.198 62.300 0.134 0.000 1.066 73 V CB 0.686 32.600 31.823 0.152 0.000 0.968 73 V HN 1.026 nan 8.190 nan 0.000 0.483 74 G N 4.282 113.150 108.800 0.112 0.000 2.353 74 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.258 74 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.258 74 G C 0.271 175.219 174.900 0.080 0.000 1.013 74 G CA 0.361 45.515 45.100 0.090 0.000 0.622 74 G HN 0.653 nan 8.290 nan 0.000 0.535 75 I N 4.322 124.962 120.570 0.117 0.000 2.421 75 I HA 0.230 4.400 4.170 -0.001 0.000 0.291 75 I C -1.405 174.744 176.117 0.054 0.000 1.089 75 I CA -1.612 59.770 61.300 0.136 0.000 1.354 75 I CB 0.845 39.002 38.000 0.261 0.000 1.413 75 I HN 0.056 nan 8.210 nan 0.000 0.513 76 P HA 0.412 nan 4.420 nan 0.000 0.281 76 P C -1.091 176.059 177.300 -0.251 0.000 1.249 76 P CA -0.341 62.677 63.100 -0.137 0.000 0.810 76 P CB 2.084 33.746 31.700 -0.063 0.000 1.008 77 A N 1.848 124.434 122.820 -0.391 0.000 2.515 77 A HA 0.621 4.940 4.320 -0.001 0.000 0.296 77 A C -0.814 176.638 177.584 -0.220 0.000 1.094 77 A CA -0.821 50.978 52.037 -0.396 0.000 0.718 77 A CB 1.531 19.985 19.000 -0.909 0.000 1.307 77 A HN 0.536 nan 8.150 nan 0.000 0.408 78 K N 1.139 121.464 120.400 -0.124 0.000 2.159 78 K HA 0.559 4.879 4.320 -0.001 0.000 0.266 78 K C -1.276 175.246 176.600 -0.129 0.000 0.975 78 K CA -0.447 55.787 56.287 -0.089 0.000 0.865 78 K CB 1.504 33.987 32.500 -0.027 0.000 1.087 78 K HN 0.398 nan 8.250 nan 0.000 0.446 79 V N 5.133 124.971 119.914 -0.126 0.000 2.381 79 V HA 0.034 4.153 4.120 -0.001 0.000 0.257 79 V C 1.142 177.125 176.094 -0.184 0.000 1.057 79 V CA 0.411 62.621 62.300 -0.150 0.000 1.013 79 V CB 0.232 31.996 31.823 -0.099 0.000 1.069 79 V HN 1.022 nan 8.190 nan 0.000 0.484 80 A N 4.996 127.619 122.820 -0.330 0.000 1.898 80 A HA 0.495 4.814 4.320 -0.001 0.000 0.216 80 A C 1.098 178.550 177.584 -0.220 0.000 1.181 80 A CA 1.381 53.187 52.037 -0.385 0.000 0.620 80 A CB 0.040 18.458 19.000 -0.970 0.000 0.819 80 A HN 1.239 nan 8.150 nan 0.000 0.442 81 A N -1.942 120.754 122.820 -0.205 0.000 2.601 81 A HA 0.629 4.948 4.320 -0.001 0.000 0.291 81 A C -1.302 176.233 177.584 -0.082 0.000 1.075 81 A CA -0.490 51.479 52.037 -0.113 0.000 0.671 81 A CB 0.422 19.367 19.000 -0.091 0.000 1.277 81 A HN 0.235 nan 8.150 nan 0.000 0.417 82 I N 1.986 122.541 120.570 -0.024 0.000 2.390 82 I HA 0.296 4.466 4.170 -0.001 0.000 0.283 82 I C -0.209 175.943 176.117 0.057 0.000 1.016 82 I CA -0.111 61.199 61.300 0.017 0.000 1.151 82 I CB 1.364 39.381 38.000 0.028 0.000 1.293 82 I HN 0.783 nan 8.210 nan 0.000 0.458 83 E N 5.249 125.505 120.200 0.093 0.000 2.243 83 E HA 0.315 4.664 4.350 -0.001 0.000 0.260 83 E C -1.192 175.499 176.600 0.152 0.000 0.985 83 E CA -0.878 55.600 56.400 0.130 0.000 0.858 83 E CB 1.793 31.593 29.700 0.166 0.000 1.210 83 E HN 0.386 nan 8.360 nan 0.000 0.411 84 Y N 1.099 121.403 120.300 0.006 0.000 2.304 84 Y HA 0.190 4.739 4.550 -0.001 0.000 0.327 84 Y C -0.633 175.243 175.900 -0.040 0.000 1.209 84 Y CA 0.003 58.095 58.100 -0.013 0.000 1.299 84 Y CB 1.038 39.443 38.460 -0.093 0.000 1.249 84 Y HN 0.403 nan 8.280 nan 0.000 0.519 85 D N 7.290 127.248 120.400 -0.737 0.000 2.696 85 D HA 0.273 4.912 4.640 -0.001 0.000 0.251 85 D C -2.190 173.575 176.300 -0.891 0.000 1.188 85 D CA -2.319 51.301 54.000 -0.634 0.000 0.876 85 D CB 2.365 42.938 40.800 -0.379 0.000 1.334 85 D HN 0.380 nan 8.370 nan 0.000 0.540 86 P HA -0.040 nan 4.420 nan 0.000 0.220 86 P C 0.692 177.883 177.300 -0.182 0.000 1.152 86 P CA 0.424 63.323 63.100 -0.335 0.000 0.812 86 P CB 0.669 32.307 31.700 -0.104 0.000 0.792 87 N N 0.711 119.301 118.700 -0.183 0.000 2.364 87 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 87 N C 1.284 176.755 175.510 -0.064 0.000 1.022 87 N CA 0.903 53.904 53.050 -0.083 0.000 0.883 87 N CB -0.109 38.319 38.487 -0.097 0.000 0.965 87 N HN 0.486 nan 8.380 nan 0.000 0.438 88 R N -1.290 119.132 120.500 -0.131 0.000 2.831 88 R HA 0.447 4.786 4.340 -0.001 0.000 0.266 88 R C 0.706 176.916 176.300 -0.151 0.000 1.051 88 R CA -0.554 55.491 56.100 -0.093 0.000 0.943 88 R CB 0.557 30.823 30.300 -0.057 0.000 1.228 88 R HN -0.126 nan 8.270 nan 0.000 0.467 89 S N -0.492 115.106 115.700 -0.169 0.000 2.446 89 S HA 0.127 4.596 4.470 -0.001 0.000 0.225 89 S C 1.028 175.438 174.600 -0.316 0.000 1.016 89 S CA 0.198 58.164 58.200 -0.389 0.000 0.943 89 S CB -0.045 62.848 63.200 -0.513 0.000 0.786 89 S HN 0.707 nan 8.310 nan 0.000 0.508 90 A N 2.077 124.800 122.820 -0.162 0.000 2.246 90 A HA 0.726 5.045 4.320 -0.001 0.000 0.291 90 A C 0.136 177.675 177.584 -0.076 0.000 1.103 90 A CA -0.809 51.172 52.037 -0.094 0.000 0.844 90 A CB 0.491 19.470 19.000 -0.036 0.000 1.136 90 A HN 0.292 nan 8.150 nan 0.000 0.500 91 R N 0.354 120.838 120.500 -0.026 0.000 2.486 91 R HA 0.430 4.769 4.340 -0.001 0.000 0.286 91 R C -0.040 176.264 176.300 0.007 0.000 0.999 91 R CA -0.690 55.410 56.100 0.001 0.000 0.993 91 R CB 0.787 31.120 30.300 0.055 0.000 1.084 91 R HN 0.737 nan 8.270 nan 0.000 0.487 92 I N -1.486 119.094 120.570 0.018 0.000 2.607 92 I HA 0.735 4.904 4.170 -0.001 0.000 0.305 92 I C -0.576 175.609 176.117 0.112 0.000 0.995 92 I CA -0.989 60.354 61.300 0.072 0.000 1.148 92 I CB 1.765 39.811 38.000 0.078 0.000 1.323 92 I HN 0.492 nan 8.210 nan 0.000 0.461 93 A N 6.830 129.705 122.820 0.091 0.000 2.331 93 A HA 0.609 4.928 4.320 -0.001 0.000 0.320 93 A C -0.668 176.867 177.584 -0.081 0.000 1.138 93 A CA -0.706 51.337 52.037 0.011 0.000 0.790 93 A CB 1.341 20.338 19.000 -0.006 0.000 1.206 93 A HN 0.835 nan 8.150 nan 0.000 0.470 94 L N 4.364 125.441 121.223 -0.243 0.000 2.292 94 L HA 0.706 5.046 4.340 -0.001 0.000 0.284 94 L C -1.613 175.049 176.870 -0.347 0.000 1.065 94 L CA -0.458 54.077 54.840 -0.509 0.000 0.806 94 L CB 0.815 42.473 42.059 -0.668 0.000 1.175 94 L HN 0.650 nan 8.230 nan 0.000 0.431 95 L N 3.243 124.311 121.223 -0.257 0.000 2.410 95 L HA 0.546 4.885 4.340 -0.001 0.000 0.270 95 L C -0.573 176.290 176.870 -0.011 0.000 0.983 95 L CA -0.801 53.926 54.840 -0.189 0.000 0.822 95 L CB 1.301 43.289 42.059 -0.118 0.000 1.285 95 L HN 0.391 nan 8.230 nan 0.000 0.409 96 H N 2.252 121.323 119.070 0.001 0.000 2.668 96 H HA 0.413 4.968 4.556 -0.001 0.000 0.303 96 H C -0.825 174.562 175.328 0.099 0.000 1.074 96 H CA -0.237 55.844 56.048 0.056 0.000 1.406 96 H CB 0.559 30.325 29.762 0.007 0.000 1.442 96 H HN 0.540 nan 8.280 nan 0.000 0.482 97 Y N 0.970 121.316 120.300 0.076 0.000 2.326 97 Y HA -0.003 4.547 4.550 -0.001 0.000 0.324 97 Y C 1.712 177.630 175.900 0.030 0.000 1.291 97 Y CA -0.517 57.603 58.100 0.032 0.000 1.348 97 Y CB 0.781 39.246 38.460 0.009 0.000 1.294 97 Y HN 0.321 nan 8.280 nan 0.000 0.525 98 V N 0.088 120.091 119.914 0.148 0.000 3.041 98 V HA -0.141 3.978 4.120 -0.001 0.000 0.260 98 V C 1.335 177.483 176.094 0.090 0.000 1.105 98 V CA 1.442 63.793 62.300 0.085 0.000 1.125 98 V CB -0.391 31.461 31.823 0.048 0.000 0.730 98 V HN 0.733 nan 8.190 nan 0.000 0.479 99 D N 0.146 120.629 120.400 0.138 0.000 2.403 99 D HA 0.058 4.698 4.640 -0.001 0.000 0.227 99 D C 1.811 178.142 176.300 0.051 0.000 0.995 99 D CA 1.221 55.276 54.000 0.090 0.000 0.928 99 D CB 0.084 40.944 40.800 0.100 0.000 0.887 99 D HN 0.482 nan 8.370 nan 0.000 0.529 100 G N 0.536 109.372 108.800 0.059 0.000 3.079 100 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.214 100 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.214 100 G C 0.342 175.253 174.900 0.018 0.000 1.335 100 G CA 0.186 45.296 45.100 0.016 0.000 0.822 100 G HN 0.526 nan 8.290 nan 0.000 0.545 101 E N 2.011 122.214 120.200 0.005 0.000 2.508 101 E HA 0.303 4.653 4.350 -0.001 0.000 0.266 101 E C 0.079 176.693 176.600 0.024 0.000 1.010 101 E CA 0.713 57.092 56.400 -0.036 0.000 0.955 101 E CB 0.170 29.788 29.700 -0.136 0.000 0.946 101 E HN 0.561 nan 8.360 nan 0.000 0.454 102 K N 3.038 123.443 120.400 0.007 0.000 2.395 102 K HA 0.612 4.931 4.320 -0.001 0.000 0.247 102 K C -0.649 175.944 176.600 -0.011 0.000 0.973 102 K CA -0.992 55.347 56.287 0.086 0.000 0.828 102 K CB 2.075 34.658 32.500 0.137 0.000 1.272 102 K HN 0.660 nan 8.250 nan 0.000 0.439 103 R N 0.069 120.568 120.500 -0.002 0.000 2.765 103 R HA 0.247 4.586 4.340 -0.001 0.000 0.277 103 R C -1.653 174.625 176.300 -0.037 0.000 1.028 103 R CA -0.923 55.169 56.100 -0.013 0.000 0.860 103 R CB 0.109 30.371 30.300 -0.065 0.000 1.270 103 R HN 0.478 nan 8.270 nan 0.000 0.484 104 Y N 0.540 120.800 120.300 -0.067 0.000 2.392 104 Y HA 0.715 5.264 4.550 -0.001 0.000 0.323 104 Y C 0.321 176.176 175.900 -0.075 0.000 1.291 104 Y CA -0.507 57.545 58.100 -0.081 0.000 1.345 104 Y CB 1.217 39.591 38.460 -0.143 0.000 1.320 104 Y HN 0.603 nan 8.280 nan 0.000 0.518 105 I N 1.425 122.076 120.570 0.135 0.000 2.724 105 I HA 0.252 4.421 4.170 -0.001 0.000 0.284 105 I C -1.158 175.031 176.117 0.120 0.000 1.388 105 I CA -0.720 60.638 61.300 0.097 0.000 1.081 105 I CB 0.873 38.929 38.000 0.094 0.000 1.368 105 I HN 0.598 nan 8.210 nan 0.000 0.429 106 I N 7.370 128.028 120.570 0.147 0.000 3.417 106 I HA -0.025 4.144 4.170 -0.001 0.000 0.317 106 I C 0.857 177.055 176.117 0.135 0.000 1.257 106 I CA 0.771 62.168 61.300 0.162 0.000 1.379 106 I CB 0.158 38.331 38.000 0.288 0.000 1.419 106 I HN 0.881 nan 8.210 nan 0.000 0.507 107 A N 10.324 133.184 122.820 0.067 0.000 2.507 107 A HA 0.238 4.558 4.320 -0.001 0.000 0.281 107 A C -1.995 175.560 177.584 -0.048 0.000 1.154 107 A CA -0.996 51.057 52.037 0.026 0.000 0.828 107 A CB -0.817 18.196 19.000 0.023 0.000 1.069 107 A HN 0.619 nan 8.150 nan 0.000 0.522 108 P HA 0.022 nan 4.420 nan 0.000 0.269 108 P C -0.423 176.790 177.300 -0.144 0.000 1.215 108 P CA -0.240 62.685 63.100 -0.291 0.000 0.780 108 P CB 0.629 32.194 31.700 -0.225 0.000 0.898 109 D N 0.743 121.052 120.400 -0.151 0.000 2.450 109 D HA 0.209 4.849 4.640 -0.001 0.000 0.247 109 D C 1.516 177.792 176.300 -0.039 0.000 1.162 109 D CA 1.764 55.722 54.000 -0.070 0.000 0.879 109 D CB -0.269 40.497 40.800 -0.057 0.000 1.163 109 D HN 0.694 nan 8.370 nan 0.000 0.472 110 G N 4.025 112.813 108.800 -0.020 0.000 2.399 110 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 110 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 110 G C 0.430 175.327 174.900 -0.006 0.000 1.096 110 G CA -0.005 45.090 45.100 -0.008 0.000 0.650 110 G HN 0.639 nan 8.290 nan 0.000 0.512 111 L N 2.196 123.414 121.223 -0.008 0.000 2.795 111 L HA 0.130 4.469 4.340 -0.001 0.000 0.290 111 L C 0.421 177.287 176.870 -0.008 0.000 1.206 111 L CA 1.595 56.432 54.840 -0.005 0.000 0.919 111 L CB -0.129 41.928 42.059 -0.003 0.000 1.227 111 L HN 0.652 nan 8.230 nan 0.000 0.483 112 Q N 2.790 122.584 119.800 -0.010 0.000 2.351 112 Q HA 0.477 4.817 4.340 -0.001 0.000 0.273 112 Q C -0.527 175.460 176.000 -0.021 0.000 1.077 112 Q CA -1.046 54.751 55.803 -0.011 0.000 0.843 112 Q CB 2.442 31.176 28.738 -0.007 0.000 1.367 112 Q HN 0.539 nan 8.270 nan 0.000 0.449 113 V N 0.817 120.718 119.914 -0.021 0.000 3.032 113 V HA 0.053 4.173 4.120 -0.001 0.000 0.307 113 V C 1.500 177.575 176.094 -0.033 0.000 1.097 113 V CA 1.316 63.596 62.300 -0.033 0.000 1.191 113 V CB -0.033 31.775 31.823 -0.025 0.000 0.964 113 V HN 1.146 nan 8.190 nan 0.000 0.494 114 G N 1.683 110.456 108.800 -0.045 0.000 2.343 114 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.264 114 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.264 114 G C 0.522 175.402 174.900 -0.032 0.000 0.989 114 G CA 0.954 46.033 45.100 -0.035 0.000 0.627 114 G HN 1.192 nan 8.290 nan 0.000 0.549 115 Q N 0.453 120.233 119.800 -0.033 0.000 2.474 115 Q HA 0.443 4.783 4.340 -0.001 0.000 0.256 115 Q C 0.210 176.185 176.000 -0.042 0.000 1.048 115 Q CA 0.263 56.049 55.803 -0.029 0.000 0.922 115 Q CB 0.457 29.181 28.738 -0.023 0.000 1.288 115 Q HN 0.561 nan 8.270 nan 0.000 0.484 116 Q N 1.209 120.985 119.800 -0.040 0.000 2.215 116 Q HA 0.669 5.008 4.340 -0.001 0.000 0.256 116 Q C -1.671 174.292 176.000 -0.061 0.000 0.972 116 Q CA -0.814 54.954 55.803 -0.058 0.000 0.889 116 Q CB 2.117 30.826 28.738 -0.048 0.000 1.281 116 Q HN 0.575 nan 8.270 nan 0.000 0.456 117 V N 2.428 122.285 119.914 -0.095 0.000 3.232 117 V HA 0.842 4.961 4.120 -0.001 0.000 0.303 117 V C -1.680 174.340 176.094 -0.123 0.000 1.311 117 V CA -0.413 61.839 62.300 -0.081 0.000 1.061 117 V CB 2.393 34.175 31.823 -0.068 0.000 1.085 117 V HN 0.690 nan 8.190 nan 0.000 0.447 118 V N 1.411 121.278 119.914 -0.078 0.000 3.301 118 V HA 0.957 5.077 4.120 -0.001 0.000 0.291 118 V C -1.399 174.693 176.094 -0.003 0.000 1.549 118 V CA 0.147 62.401 62.300 -0.076 0.000 1.061 118 V CB 2.193 33.988 31.823 -0.047 0.000 1.154 118 V HN 1.978 nan 8.190 nan 0.000 0.466 119 A N 0.763 123.599 122.820 0.026 0.000 2.449 119 A HA 1.062 5.381 4.320 -0.001 0.000 0.302 119 A C -0.217 177.436 177.584 0.116 0.000 1.048 119 A CA 0.062 52.138 52.037 0.064 0.000 0.708 119 A CB 1.795 20.787 19.000 -0.014 0.000 1.274 119 A HN 2.448 nan 8.150 nan 0.000 0.410 120 G N 0.429 109.356 108.800 0.213 0.000 2.377 120 G HA2 0.493 4.452 3.960 -0.001 0.000 0.297 120 G HA3 0.493 4.452 3.960 -0.001 0.000 0.297 120 G C -3.410 171.676 174.900 0.309 0.000 1.547 120 G CA -0.683 44.568 45.100 0.251 0.000 0.833 120 G HN 0.298 nan 8.290 nan 0.000 0.583 121 P HA 0.198 nan 4.420 nan 0.000 0.249 121 P C -0.193 177.365 177.300 0.430 0.000 1.686 121 P CA 0.875 64.225 63.100 0.416 0.000 0.873 121 P CB -0.005 31.957 31.700 0.436 0.000 1.828 122 D N -2.889 117.678 120.400 0.277 0.000 1.765 122 D HA 0.015 4.654 4.640 -0.001 0.000 0.706 122 D C 0.402 176.771 176.300 0.115 0.000 0.679 122 D CA -0.268 53.824 54.000 0.154 0.000 1.216 122 D CB -0.943 39.917 40.800 0.099 0.000 1.313 122 D HN 0.020 nan 8.370 nan 0.000 0.436 123 A N 1.370 124.265 122.820 0.124 0.000 2.632 123 A HA 0.302 4.621 4.320 -0.001 0.000 0.231 123 A C -2.083 175.546 177.584 0.074 0.000 1.027 123 A CA 0.038 52.129 52.037 0.089 0.000 0.759 123 A CB -0.505 18.551 19.000 0.093 0.000 0.939 123 A HN 0.205 nan 8.150 nan 0.000 0.505 124 P HA -0.001 nan 4.420 nan 0.000 0.257 124 P C -0.078 177.251 177.300 0.047 0.000 1.189 124 P CA -0.061 63.063 63.100 0.040 0.000 0.780 124 P CB 0.017 31.733 31.700 0.027 0.000 0.772 125 I N 5.245 125.845 120.570 0.050 0.000 3.076 125 I HA -0.111 4.058 4.170 -0.001 0.000 0.287 125 I C 1.041 177.186 176.117 0.047 0.000 1.204 125 I CA 1.363 62.696 61.300 0.055 0.000 1.370 125 I CB -1.725 36.305 38.000 0.050 0.000 1.444 125 I HN 0.596 nan 8.210 nan 0.000 0.549 126 Q N 3.354 123.185 119.800 0.053 0.000 2.889 126 Q HA 0.196 4.536 4.340 -0.001 0.000 0.262 126 Q C -0.906 175.128 176.000 0.056 0.000 0.966 126 Q CA -1.038 54.794 55.803 0.048 0.000 0.858 126 Q CB 0.775 29.534 28.738 0.034 0.000 1.845 126 Q HN 0.003 nan 8.270 nan 0.000 0.464 127 V N 1.529 121.478 119.914 0.058 0.000 3.225 127 V HA -0.078 4.041 4.120 -0.001 0.000 0.278 127 V C 1.596 177.735 176.094 0.075 0.000 1.376 127 V CA 2.171 64.511 62.300 0.067 0.000 1.406 127 V CB -1.383 30.463 31.823 0.038 0.000 0.788 127 V HN 1.372 nan 8.190 nan 0.000 0.403 128 G N 3.134 112.011 108.800 0.128 0.000 2.217 128 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.246 128 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.246 128 G C 0.127 175.071 174.900 0.073 0.000 0.990 128 G CA 0.145 45.312 45.100 0.112 0.000 0.627 128 G HN 0.716 nan 8.290 nan 0.000 0.522 129 N N 1.282 120.023 118.700 0.070 0.000 2.518 129 N HA 0.613 5.352 4.740 -0.001 0.000 0.283 129 N C 0.134 175.694 175.510 0.083 0.000 1.119 129 N CA 0.694 53.782 53.050 0.064 0.000 0.983 129 N CB 1.639 40.167 38.487 0.067 0.000 1.139 129 N HN 0.756 nan 8.380 nan 0.000 0.465 130 A N 1.860 124.739 122.820 0.099 0.000 2.337 130 A HA 0.787 5.107 4.320 -0.001 0.000 0.329 130 A C -1.009 176.798 177.584 0.370 0.000 1.146 130 A CA -0.494 51.647 52.037 0.173 0.000 0.800 130 A CB 0.500 19.542 19.000 0.070 0.000 1.220 130 A HN 0.503 nan 8.150 nan 0.000 0.472 131 L N 0.715 122.215 121.223 0.461 0.000 2.556 131 L HA 0.515 4.855 4.340 -0.001 0.000 0.257 131 L C -2.921 173.727 176.870 -0.371 0.000 0.955 131 L CA -1.814 53.196 54.840 0.283 0.000 0.850 131 L CB 1.218 43.374 42.059 0.162 0.000 1.398 131 L HN 0.283 nan 8.230 nan 0.000 0.412 132 P HA 0.089 nan 4.420 nan 0.000 0.260 132 P C 1.255 178.182 177.300 -0.622 0.000 1.172 132 P CA 0.129 62.548 63.100 -1.135 0.000 0.760 132 P CB 0.514 31.493 31.700 -1.202 0.000 0.773 133 L N 3.425 124.415 121.223 -0.388 0.000 2.085 133 L HA -0.334 4.006 4.340 -0.001 0.000 0.218 133 L C 2.580 179.339 176.870 -0.185 0.000 1.080 133 L CA 2.083 56.795 54.840 -0.212 0.000 0.776 133 L CB -0.596 41.371 42.059 -0.153 0.000 0.891 133 L HN 0.546 nan 8.230 nan 0.000 0.437 134 R N -0.069 120.260 120.500 -0.285 0.000 2.117 134 R HA -0.214 4.125 4.340 -0.001 0.000 0.243 134 R C 1.945 178.349 176.300 0.173 0.000 1.143 134 R CA 1.918 57.946 56.100 -0.119 0.000 0.968 134 R CB -0.997 29.197 30.300 -0.177 0.000 0.863 134 R HN 0.354 nan 8.270 nan 0.000 0.444 135 F N 0.776 120.661 119.950 -0.107 0.000 2.811 135 F HA 0.207 4.733 4.527 -0.001 0.000 0.301 135 F C 0.312 176.088 175.800 -0.040 0.000 1.151 135 F CA -0.903 57.057 58.000 -0.066 0.000 1.412 135 F CB 0.210 39.175 39.000 -0.058 0.000 1.113 135 F HN -0.081 nan 8.300 nan 0.000 0.579 136 I N 1.448 122.093 120.570 0.125 0.000 2.331 136 I HA 0.229 4.399 4.170 -0.001 0.000 0.292 136 I C -2.229 173.922 176.117 0.056 0.000 0.998 136 I CA -2.642 58.704 61.300 0.077 0.000 1.267 136 I CB 0.265 38.291 38.000 0.043 0.000 1.386 136 I HN -0.276 nan 8.210 nan 0.000 0.476 137 P HA -0.093 nan 4.420 nan 0.000 0.255 137 P C -0.233 177.084 177.300 0.027 0.000 1.161 137 P CA 0.012 63.132 63.100 0.033 0.000 0.768 137 P CB 0.139 31.857 31.700 0.030 0.000 0.746 138 V N 4.534 124.460 119.914 0.021 0.000 2.555 138 V HA 0.160 4.279 4.120 -0.001 0.000 0.299 138 V C 1.263 177.368 176.094 0.019 0.000 1.012 138 V CA 2.189 64.500 62.300 0.018 0.000 1.180 138 V CB -0.743 31.088 31.823 0.014 0.000 0.887 138 V HN 0.986 nan 8.190 nan 0.000 0.476 139 G N 4.238 113.051 108.800 0.021 0.000 3.178 139 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.200 139 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.200 139 G C 0.511 175.427 174.900 0.027 0.000 1.831 139 G CA 0.193 45.306 45.100 0.022 0.000 1.470 139 G HN 2.195 nan 8.290 nan 0.000 0.591 140 T N 1.670 116.242 114.554 0.030 0.000 2.510 140 T HA 0.349 4.698 4.350 -0.001 0.000 0.218 140 T C 1.220 175.946 174.700 0.043 0.000 1.031 140 T CA 0.728 62.850 62.100 0.037 0.000 1.169 140 T CB 0.072 68.964 68.868 0.041 0.000 1.007 140 T HN 2.067 nan 8.240 nan 0.000 0.462 141 V N 1.517 121.461 119.914 0.049 0.000 3.681 141 V HA 0.760 4.880 4.120 -0.001 0.000 0.298 141 V C 0.737 176.880 176.094 0.082 0.000 1.097 141 V CA -0.293 62.043 62.300 0.059 0.000 1.125 141 V CB 0.754 32.612 31.823 0.059 0.000 1.140 141 V HN 1.582 nan 8.190 nan 0.000 0.476 142 V N 1.138 121.116 119.914 0.107 0.000 3.002 142 V HA 0.465 4.585 4.120 -0.001 0.000 0.259 142 V C -1.003 175.194 176.094 0.171 0.000 1.748 142 V CA -0.084 62.300 62.300 0.141 0.000 0.954 142 V CB 1.673 33.536 31.823 0.068 0.000 1.323 142 V HN 1.681 nan 8.190 nan 0.000 0.458 143 H N 3.753 122.845 119.070 0.038 0.000 3.117 143 H HA 0.826 5.381 4.556 -0.001 0.000 0.288 143 H C 0.653 176.000 175.328 0.032 0.000 1.604 143 H CA -0.324 55.742 56.048 0.031 0.000 1.488 143 H CB 1.233 31.014 29.762 0.031 0.000 1.813 143 H HN 2.314 nan 8.280 nan 0.000 0.817 144 A N 0.264 123.063 122.820 -0.036 0.000 2.311 144 A HA -0.110 4.209 4.320 -0.001 0.000 0.284 144 A C -0.036 177.479 177.584 -0.114 0.000 1.409 144 A CA 0.880 52.846 52.037 -0.118 0.000 0.764 144 A CB -2.555 16.367 19.000 -0.130 0.000 1.095 144 A HN 0.446 nan 8.150 nan 0.000 0.369 145 V N 1.267 121.146 119.914 -0.058 0.000 2.546 145 V HA 0.240 4.359 4.120 -0.001 0.000 0.284 145 V C 1.002 177.097 176.094 0.001 0.000 1.050 145 V CA -0.412 61.880 62.300 -0.012 0.000 0.981 145 V CB 1.353 33.178 31.823 0.004 0.000 0.990 145 V HN 0.751 nan 8.190 nan 0.000 0.474 146 E N 2.005 122.239 120.200 0.057 0.000 2.855 146 E HA 0.286 4.635 4.350 -0.001 0.000 0.259 146 E C 0.333 176.971 176.600 0.064 0.000 1.390 146 E CA -0.414 56.035 56.400 0.081 0.000 1.069 146 E CB 0.653 30.459 29.700 0.177 0.000 1.172 146 E HN 0.528 nan 8.360 nan 0.000 0.668 147 L N -0.895 120.374 121.223 0.077 0.000 3.128 147 L HA 0.277 4.616 4.340 -0.001 0.000 0.277 147 L C -0.694 176.236 176.870 0.099 0.000 1.171 147 L CA 0.477 55.364 54.840 0.079 0.000 1.008 147 L CB 0.845 42.943 42.059 0.064 0.000 1.442 147 L HN 0.352 nan 8.230 nan 0.000 0.584 148 E N 1.425 121.682 120.200 0.094 0.000 2.347 148 E HA 0.302 4.652 4.350 -0.001 0.000 0.285 148 E C -2.697 173.938 176.600 0.059 0.000 0.925 148 E CA -1.952 54.491 56.400 0.072 0.000 0.779 148 E CB 1.984 31.722 29.700 0.062 0.000 1.233 148 E HN -0.155 nan 8.360 nan 0.000 0.414 149 P HA -0.116 nan 4.420 nan 0.000 0.258 149 P C -0.433 176.808 177.300 -0.099 0.000 1.172 149 P CA 0.379 63.441 63.100 -0.062 0.000 0.762 149 P CB 0.352 31.984 31.700 -0.113 0.000 0.764 150 K N 1.406 121.700 120.400 -0.177 0.000 3.291 150 K HA -0.152 4.167 4.320 -0.001 0.000 0.290 150 K C 0.268 177.113 176.600 0.408 0.000 1.235 150 K CA 0.894 57.109 56.287 -0.120 0.000 0.848 150 K CB -2.207 30.137 32.500 -0.261 0.000 1.295 150 K HN 0.631 nan 8.250 nan 0.000 0.497 151 K N 0.399 121.028 120.400 0.382 0.000 2.564 151 K HA 0.217 4.537 4.320 -0.001 0.000 0.205 151 K C 0.534 177.267 176.600 0.222 0.000 1.053 151 K CA 0.392 56.832 56.287 0.256 0.000 1.072 151 K CB 1.097 33.682 32.500 0.141 0.000 0.822 151 K HN 0.459 nan 8.250 nan 0.000 0.497 152 G N 1.502 110.477 108.800 0.291 0.000 2.825 152 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.684 152 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.684 152 G C -0.181 174.740 174.900 0.035 0.000 1.528 152 G CA -0.514 44.648 45.100 0.104 0.000 0.963 152 G HN 0.327 nan 8.290 nan 0.000 0.577 153 A N 0.550 123.322 122.820 -0.081 0.000 2.483 153 A HA 0.642 4.961 4.320 -0.001 0.000 0.238 153 A C 1.239 178.640 177.584 -0.306 0.000 1.070 153 A CA 1.340 53.263 52.037 -0.191 0.000 0.770 153 A CB 0.342 19.166 19.000 -0.293 0.000 1.008 153 A HN 1.126 nan 8.150 nan 0.000 0.497 154 K N 0.188 120.467 120.400 -0.202 0.000 2.604 154 K HA 0.163 4.482 4.320 -0.001 0.000 0.201 154 K C -1.086 175.448 176.600 -0.110 0.000 1.733 154 K CA -0.231 55.956 56.287 -0.167 0.000 1.115 154 K CB 0.149 32.607 32.500 -0.070 0.000 1.532 154 K HN 0.449 nan 8.250 nan 0.000 0.595 155 L N 1.334 122.512 121.223 -0.076 0.000 2.325 155 L HA 0.553 4.892 4.340 -0.001 0.000 0.278 155 L C -0.203 176.655 176.870 -0.020 0.000 1.023 155 L CA -0.337 54.484 54.840 -0.031 0.000 0.811 155 L CB 1.365 43.423 42.059 -0.002 0.000 1.249 155 L HN 0.283 nan 8.230 nan 0.000 0.431 156 A N 3.440 126.264 122.820 0.007 0.000 1.848 156 A HA -0.162 4.158 4.320 -0.001 0.000 0.241 156 A C 0.837 178.454 177.584 0.055 0.000 1.341 156 A CA 0.948 53.010 52.037 0.042 0.000 0.706 156 A CB -1.074 17.970 19.000 0.073 0.000 1.189 156 A HN 0.850 nan 8.150 nan 0.000 0.259 157 R N 0.014 120.536 120.500 0.036 0.000 2.582 157 R HA 0.419 4.758 4.340 -0.001 0.000 0.285 157 R C 0.641 176.967 176.300 0.043 0.000 0.940 157 R CA 0.429 56.559 56.100 0.051 0.000 1.072 157 R CB 0.695 30.993 30.300 -0.004 0.000 1.527 157 R HN 1.361 nan 8.270 nan 0.000 0.538 158 A N 1.737 124.573 122.820 0.026 0.000 2.306 158 A HA 0.708 5.027 4.320 -0.001 0.000 0.314 158 A C 0.267 177.848 177.584 -0.005 0.000 1.164 158 A CA -0.396 51.641 52.037 0.001 0.000 0.822 158 A CB 0.637 19.648 19.000 0.019 0.000 1.130 158 A HN 0.280 nan 8.150 nan 0.000 0.496 159 A N 0.953 123.742 122.820 -0.052 0.000 2.600 159 A HA 0.378 4.697 4.320 -0.001 0.000 0.253 159 A C 1.756 179.354 177.584 0.024 0.000 0.997 159 A CA 1.426 53.447 52.037 -0.027 0.000 0.820 159 A CB -1.061 17.907 19.000 -0.053 0.000 0.888 159 A HN 2.829 nan 8.150 nan 0.000 0.508 160 G N 1.982 110.788 108.800 0.011 0.000 2.253 160 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.251 160 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.251 160 G C 0.788 175.703 174.900 0.024 0.000 0.998 160 G CA 0.986 46.098 45.100 0.021 0.000 0.621 160 G HN 2.242 nan 8.290 nan 0.000 0.524 161 T N -0.477 114.095 114.554 0.030 0.000 2.734 161 T HA 0.554 4.904 4.350 -0.001 0.000 0.314 161 T C 0.296 175.025 174.700 0.048 0.000 1.057 161 T CA 1.092 63.216 62.100 0.040 0.000 1.047 161 T CB 1.516 70.410 68.868 0.044 0.000 0.991 161 T HN 2.269 nan 8.240 nan 0.000 0.540 162 S N -1.302 114.433 115.700 0.057 0.000 2.799 162 S HA 0.536 5.005 4.470 -0.001 0.000 0.303 162 S C -0.762 173.873 174.600 0.058 0.000 0.835 162 S CA -0.830 57.414 58.200 0.073 0.000 0.783 162 S CB -0.172 63.066 63.200 0.064 0.000 0.985 162 S HN 1.570 nan 8.310 nan 0.000 0.507 163 A N 1.947 124.803 122.820 0.061 0.000 2.281 163 A HA 0.883 5.203 4.320 -0.001 0.000 0.329 163 A C -0.165 177.445 177.584 0.044 0.000 1.122 163 A CA -0.780 51.285 52.037 0.045 0.000 0.850 163 A CB 1.491 20.514 19.000 0.038 0.000 1.207 163 A HN 0.970 nan 8.150 nan 0.000 0.495 164 Q N 0.502 120.322 119.800 0.035 0.000 2.365 164 Q HA 0.494 4.833 4.340 -0.001 0.000 0.269 164 Q C -1.269 174.747 176.000 0.026 0.000 1.061 164 Q CA -0.805 55.017 55.803 0.031 0.000 0.816 164 Q CB 1.237 29.992 28.738 0.028 0.000 1.325 164 Q HN 0.642 nan 8.270 nan 0.000 0.446 165 I N 3.883 124.468 120.570 0.024 0.000 2.421 165 I HA -0.009 4.160 4.170 -0.001 0.000 0.291 165 I C 0.598 176.725 176.117 0.017 0.000 1.089 165 I CA 0.484 61.795 61.300 0.018 0.000 1.354 165 I CB 0.953 38.963 38.000 0.018 0.000 1.413 165 I HN 0.834 nan 8.210 nan 0.000 0.513 166 Q N 4.266 124.075 119.800 0.016 0.000 2.396 166 Q HA 0.322 4.661 4.340 -0.001 0.000 0.209 166 Q C 0.433 176.441 176.000 0.013 0.000 0.906 166 Q CA 0.286 56.098 55.803 0.015 0.000 0.927 166 Q CB 0.836 29.583 28.738 0.015 0.000 1.069 166 Q HN 0.947 nan 8.270 nan 0.000 0.523 167 G N -0.431 108.376 108.800 0.012 0.000 2.352 167 G HA2 0.134 4.093 3.960 -0.001 0.000 0.305 167 G HA3 0.134 4.093 3.960 -0.001 0.000 0.305 167 G C -1.590 173.316 174.900 0.010 0.000 1.537 167 G CA -1.115 43.992 45.100 0.011 0.000 0.959 167 G HN -0.062 nan 8.290 nan 0.000 0.668 168 R N 0.137 120.642 120.500 0.008 0.000 2.457 168 R HA 0.571 4.910 4.340 -0.001 0.000 0.284 168 R C -0.293 176.015 176.300 0.013 0.000 1.024 168 R CA -0.515 55.588 56.100 0.006 0.000 1.025 168 R CB 1.766 32.066 30.300 0.000 0.000 1.063 168 R HN 0.735 nan 8.270 nan 0.000 0.493 169 E N 0.767 120.980 120.200 0.022 0.000 3.191 169 E HA 0.230 4.579 4.350 -0.001 0.000 0.303 169 E C -0.019 176.611 176.600 0.050 0.000 1.197 169 E CA 0.109 56.529 56.400 0.034 0.000 0.901 169 E CB 0.082 29.805 29.700 0.038 0.000 1.446 169 E HN 0.896 nan 8.360 nan 0.000 0.385 170 G N 2.693 111.507 108.800 0.024 0.000 2.509 170 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.259 170 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.259 170 G C 0.665 175.548 174.900 -0.027 0.000 1.169 170 G CA 0.237 45.346 45.100 0.016 0.000 0.953 170 G HN 0.516 nan 8.290 nan 0.000 0.563 171 D N -0.816 119.568 120.400 -0.027 0.000 2.228 171 D HA 0.021 4.660 4.640 -0.001 0.000 0.203 171 D C 1.102 177.165 176.300 -0.394 0.000 0.988 171 D CA 1.385 55.289 54.000 -0.160 0.000 0.864 171 D CB -0.057 40.699 40.800 -0.075 0.000 0.928 171 D HN 0.381 nan 8.370 nan 0.000 0.469 172 Y N -1.478 118.728 120.300 -0.157 0.000 2.545 172 Y HA 0.496 5.046 4.550 -0.001 0.000 0.324 172 Y C -0.062 175.745 175.900 -0.155 0.000 1.220 172 Y CA -0.978 57.004 58.100 -0.197 0.000 1.290 172 Y CB 1.481 39.828 38.460 -0.188 0.000 1.355 172 Y HN -0.344 nan 8.280 nan 0.000 0.516 173 V N 2.795 122.761 119.914 0.086 0.000 2.808 173 V HA 0.500 4.620 4.120 -0.001 0.000 0.308 173 V C -1.145 174.971 176.094 0.037 0.000 1.099 173 V CA -0.790 61.522 62.300 0.021 0.000 0.920 173 V CB 1.516 33.317 31.823 -0.037 0.000 1.014 173 V HN 0.612 nan 8.190 nan 0.000 0.425 174 I N 6.736 127.319 120.570 0.022 0.000 2.396 174 I HA 0.428 4.598 4.170 -0.001 0.000 0.292 174 I C -0.506 175.621 176.117 0.017 0.000 0.999 174 I CA -0.431 60.879 61.300 0.018 0.000 1.310 174 I CB 1.445 39.454 38.000 0.014 0.000 1.404 174 I HN 0.419 nan 8.210 nan 0.000 0.496 175 L N 6.291 127.526 121.223 0.020 0.000 2.381 175 L HA 0.518 4.857 4.340 -0.001 0.000 0.268 175 L C -0.098 176.785 176.870 0.022 0.000 0.997 175 L CA -0.821 54.032 54.840 0.021 0.000 0.818 175 L CB 2.349 44.423 42.059 0.024 0.000 1.310 175 L HN 0.539 nan 8.230 nan 0.000 0.416 176 R N 3.443 123.957 120.500 0.023 0.000 2.471 176 R HA 0.434 4.774 4.340 -0.001 0.000 0.292 176 R C -0.317 175.998 176.300 0.025 0.000 1.192 176 R CA -0.531 55.582 56.100 0.022 0.000 1.257 176 R CB 0.246 30.558 30.300 0.020 0.000 1.130 176 R HN 0.576 nan 8.270 nan 0.000 0.558 177 L N 4.247 125.485 121.223 0.025 0.000 2.453 177 L HA -0.067 4.272 4.340 -0.001 0.000 0.283 177 L C -1.252 175.634 176.870 0.027 0.000 1.284 177 L CA -0.886 53.970 54.840 0.027 0.000 0.822 177 L CB 0.081 42.155 42.059 0.025 0.000 1.081 177 L HN 0.397 nan 8.230 nan 0.000 0.562 178 P HA -0.137 nan 4.420 nan 0.000 0.217 178 P C 1.650 178.965 177.300 0.026 0.000 1.150 178 P CA 1.395 64.512 63.100 0.029 0.000 0.832 178 P CB 0.091 31.811 31.700 0.032 0.000 0.787 179 S N -1.551 114.163 115.700 0.024 0.000 2.419 179 S HA -0.002 4.467 4.470 -0.001 0.000 0.233 179 S C 1.830 176.442 174.600 0.019 0.000 1.016 179 S CA 1.471 59.684 58.200 0.022 0.000 0.974 179 S CB -1.354 61.858 63.200 0.020 0.000 0.786 179 S HN 0.306 nan 8.310 nan 0.000 0.492 180 G N 0.637 109.448 108.800 0.020 0.000 2.231 180 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.206 180 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.206 180 G C -0.146 174.764 174.900 0.016 0.000 0.996 180 G CA 0.093 45.203 45.100 0.018 0.000 0.645 180 G HN 0.761 nan 8.290 nan 0.000 0.498 181 E N 0.553 120.763 120.200 0.017 0.000 2.413 181 E HA 0.375 4.724 4.350 -0.001 0.000 0.263 181 E C -0.161 176.450 176.600 0.018 0.000 1.015 181 E CA -0.329 56.081 56.400 0.016 0.000 0.916 181 E CB 0.260 29.970 29.700 0.016 0.000 0.947 181 E HN 0.310 nan 8.360 nan 0.000 0.440 182 L N 5.002 126.235 121.223 0.017 0.000 2.272 182 L HA 0.327 4.667 4.340 -0.001 0.000 0.284 182 L C 0.176 177.060 176.870 0.023 0.000 1.045 182 L CA -0.397 54.455 54.840 0.019 0.000 0.842 182 L CB 0.770 42.838 42.059 0.015 0.000 1.224 182 L HN 0.472 nan 8.230 nan 0.000 0.430 183 R N 3.166 123.682 120.500 0.028 0.000 2.573 183 R HA 0.421 4.760 4.340 -0.001 0.000 0.272 183 R C -0.812 175.502 176.300 0.025 0.000 1.009 183 R CA -0.430 55.692 56.100 0.038 0.000 1.059 183 R CB 0.954 31.280 30.300 0.044 0.000 1.112 183 R HN 0.260 nan 8.270 nan 0.000 0.517 184 K N 2.538 122.943 120.400 0.009 0.000 2.449 184 K HA 0.328 4.648 4.320 -0.001 0.000 0.257 184 K C -1.155 175.410 176.600 -0.058 0.000 0.989 184 K CA -0.674 55.564 56.287 -0.081 0.000 0.916 184 K CB 1.838 34.175 32.500 -0.272 0.000 1.136 184 K HN 0.277 nan 8.250 nan 0.000 0.439 185 V N 2.128 122.103 119.914 0.100 0.000 2.532 185 V HA 0.129 4.248 4.120 -0.001 0.000 0.295 185 V C 0.207 176.486 176.094 0.308 0.000 1.041 185 V CA -0.948 61.456 62.300 0.173 0.000 0.926 185 V CB 1.200 33.071 31.823 0.079 0.000 0.992 185 V HN 0.713 nan 8.190 nan 0.000 0.457 186 H N 2.352 121.486 119.070 0.106 0.000 2.871 186 H HA 0.198 4.753 4.556 -0.001 0.000 0.355 186 H C 1.368 176.496 175.328 -0.333 0.000 1.092 186 H CA 1.045 56.807 56.048 -0.477 0.000 1.420 186 H CB 1.300 30.765 29.762 -0.495 0.000 1.400 186 H HN 0.724 nan 8.280 nan 0.000 0.604 187 G N 3.180 111.207 108.800 -1.287 0.000 2.450 187 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 187 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 187 G C 1.206 175.728 174.900 -0.630 0.000 1.130 187 G CA 0.626 45.245 45.100 -0.801 0.000 0.760 187 G HN 0.650 nan 8.290 nan 0.000 0.557 188 E N -0.169 119.680 120.200 -0.584 0.000 2.285 188 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 188 E C 1.360 177.784 176.600 -0.293 0.000 0.997 188 E CA -0.202 56.002 56.400 -0.327 0.000 0.845 188 E CB -0.602 29.051 29.700 -0.079 0.000 0.782 188 E HN 0.276 nan 8.360 nan 0.000 0.491 189 C N 2.128 121.343 119.300 -0.142 0.000 2.502 189 C HA -0.078 4.382 4.460 -0.001 0.000 0.404 189 C C 1.203 176.129 174.990 -0.108 0.000 1.409 189 C CA -0.249 58.743 59.018 -0.044 0.000 1.648 189 C CB -1.301 26.444 27.740 0.009 0.000 2.571 189 C HN 0.217 nan 8.230 nan 0.000 0.601 190 Y N 0.966 121.296 120.300 0.049 0.000 2.378 190 Y HA 0.563 5.112 4.550 -0.001 0.000 0.351 190 Y C 0.661 176.569 175.900 0.014 0.000 1.351 190 Y CA 0.613 58.742 58.100 0.049 0.000 1.616 190 Y CB 0.552 39.120 38.460 0.182 0.000 1.622 190 Y HN 0.858 nan 8.280 nan 0.000 0.568 191 A N 0.420 123.395 122.820 0.259 0.000 2.538 191 A HA 0.356 4.675 4.320 -0.001 0.000 0.306 191 A C -1.180 176.423 177.584 0.032 0.000 0.999 191 A CA -0.389 51.690 52.037 0.069 0.000 0.829 191 A CB -0.078 18.935 19.000 0.023 0.000 1.143 191 A HN 0.541 nan 8.150 nan 0.000 0.378 192 T N 1.485 115.950 114.554 -0.148 0.000 2.767 192 T HA 0.530 4.880 4.350 -0.001 0.000 0.288 192 T C 0.361 175.004 174.700 -0.094 0.000 0.963 192 T CA 0.247 62.254 62.100 -0.155 0.000 1.019 192 T CB 0.690 69.410 68.868 -0.246 0.000 0.923 192 T HN 2.110 nan 8.240 nan 0.000 0.468 193 V N 5.975 125.925 119.914 0.061 0.000 2.843 193 V HA 0.453 4.572 4.120 -0.001 0.000 0.305 193 V C 1.038 177.266 176.094 0.224 0.000 1.120 193 V CA 1.967 64.340 62.300 0.122 0.000 1.254 193 V CB -0.577 31.304 31.823 0.097 0.000 0.901 193 V HN 1.678 nan 8.190 nan 0.000 0.503 194 G N 3.503 112.414 108.800 0.186 0.000 2.710 194 G HA2 0.354 4.313 3.960 -0.001 0.000 0.668 194 G HA3 0.354 4.313 3.960 -0.001 0.000 0.668 194 G C -0.171 174.835 174.900 0.176 0.000 1.320 194 G CA -0.298 44.891 45.100 0.147 0.000 0.860 194 G HN 2.042 nan 8.290 nan 0.000 0.538 195 A N -1.578 121.246 122.820 0.008 0.000 2.829 195 A HA 0.872 5.191 4.320 -0.001 0.000 0.248 195 A C 1.669 179.071 177.584 -0.304 0.000 1.654 195 A CA 0.969 52.976 52.037 -0.050 0.000 0.860 195 A CB 0.318 19.303 19.000 -0.024 0.000 1.696 195 A HN 1.742 nan 8.150 nan 0.000 0.576 196 V N -0.533 119.271 119.914 -0.183 0.000 3.085 196 V HA 0.432 4.552 4.120 -0.001 0.000 0.245 196 V C 1.275 177.284 176.094 -0.141 0.000 1.114 196 V CA 0.952 63.123 62.300 -0.215 0.000 1.108 196 V CB -1.102 30.680 31.823 -0.070 0.000 0.798 196 V HN 1.993 nan 8.190 nan 0.000 0.471 197 G N 0.885 109.638 108.800 -0.079 0.000 2.781 197 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.683 197 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.683 197 G C 0.143 175.035 174.900 -0.012 0.000 1.390 197 G CA 0.277 45.352 45.100 -0.042 0.000 0.850 197 G HN 0.873 nan 8.290 nan 0.000 0.557 198 N N -1.779 116.928 118.700 0.012 0.000 2.818 198 N HA -0.115 4.625 4.740 -0.001 0.000 0.250 198 N C 1.684 177.231 175.510 0.061 0.000 1.108 198 N CA 1.562 54.636 53.050 0.039 0.000 0.745 198 N CB -1.127 37.375 38.487 0.025 0.000 1.104 198 N HN 2.146 nan 8.380 nan 0.000 0.557 199 A N 0.004 122.850 122.820 0.044 0.000 2.032 199 A HA -0.204 4.116 4.320 -0.001 0.000 0.221 199 A C 1.705 179.333 177.584 0.074 0.000 1.165 199 A CA 1.867 53.937 52.037 0.054 0.000 0.645 199 A CB -0.231 18.788 19.000 0.031 0.000 0.807 199 A HN 0.607 nan 8.150 nan 0.000 0.453 200 D N -1.609 118.830 120.400 0.066 0.000 2.310 200 D HA -0.120 4.519 4.640 -0.001 0.000 0.212 200 D C 1.477 177.824 176.300 0.078 0.000 0.965 200 D CA 1.138 55.170 54.000 0.053 0.000 0.879 200 D CB -0.317 40.499 40.800 0.028 0.000 0.921 200 D HN 0.716 nan 8.370 nan 0.000 0.510 201 H N 2.684 121.764 119.070 0.016 0.000 2.272 201 H HA -0.239 4.317 4.556 -0.001 0.000 0.289 201 H C 1.748 177.091 175.328 0.025 0.000 1.100 201 H CA 2.727 58.792 56.048 0.029 0.000 1.209 201 H CB -0.163 29.622 29.762 0.038 0.000 1.348 201 H HN 0.173 nan 8.280 nan 0.000 0.481 202 K N -0.459 119.897 120.400 -0.073 0.000 2.589 202 K HA -0.122 4.197 4.320 -0.001 0.000 0.195 202 K C 0.867 177.403 176.600 -0.107 0.000 1.042 202 K CA 1.614 57.823 56.287 -0.130 0.000 0.940 202 K CB 0.027 32.514 32.500 -0.021 0.000 0.776 202 K HN 0.358 nan 8.250 nan 0.000 0.487 203 N N 1.387 120.038 118.700 -0.083 0.000 2.368 203 N HA 0.097 4.836 4.740 -0.001 0.000 0.178 203 N C 0.822 176.300 175.510 -0.054 0.000 1.076 203 N CA 0.194 53.211 53.050 -0.054 0.000 0.889 203 N CB -0.006 38.467 38.487 -0.022 0.000 1.040 203 N HN 0.415 nan 8.380 nan 0.000 0.463 204 I N -0.030 120.500 120.570 -0.067 0.000 2.845 204 I HA 0.028 4.197 4.170 -0.001 0.000 0.296 204 I C -0.079 176.007 176.117 -0.051 0.000 1.216 204 I CA 0.006 61.285 61.300 -0.035 0.000 1.438 204 I CB 0.373 38.362 38.000 -0.018 0.000 1.342 204 I HN -0.364 nan 8.210 nan 0.000 0.577 205 V N 7.389 127.287 119.914 -0.026 0.000 2.370 205 V HA 0.166 4.285 4.120 -0.001 0.000 0.283 205 V C 0.950 177.015 176.094 -0.049 0.000 1.023 205 V CA -0.409 61.864 62.300 -0.045 0.000 0.857 205 V CB 1.478 33.282 31.823 -0.032 0.000 0.985 205 V HN 0.849 nan 8.190 nan 0.000 0.443 206 L N 4.843 126.023 121.223 -0.071 0.000 1.997 206 L HA -0.089 4.251 4.340 -0.001 0.000 0.216 206 L C 2.032 178.819 176.870 -0.139 0.000 1.074 206 L CA 2.722 57.502 54.840 -0.100 0.000 0.763 206 L CB -0.558 41.429 42.059 -0.119 0.000 0.890 206 L HN 1.013 nan 8.230 nan 0.000 0.434 207 G N -1.259 107.472 108.800 -0.114 0.000 3.642 207 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.205 207 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.205 207 G C 0.334 175.167 174.900 -0.111 0.000 1.526 207 G CA 0.179 45.219 45.100 -0.101 0.000 1.097 207 G HN 0.399 nan 8.290 nan 0.000 0.596 208 K N 0.560 120.842 120.400 -0.197 0.000 2.303 208 K HA 0.884 5.204 4.320 -0.001 0.000 0.233 208 K C 1.321 177.795 176.600 -0.210 0.000 1.046 208 K CA -0.031 56.143 56.287 -0.189 0.000 0.895 208 K CB 1.728 34.093 32.500 -0.225 0.000 1.220 208 K HN 0.779 nan 8.250 nan 0.000 0.470 209 A N 0.635 123.349 122.820 -0.176 0.000 2.016 209 A HA 0.136 4.455 4.320 -0.001 0.000 0.217 209 A C 1.157 178.606 177.584 -0.225 0.000 1.162 209 A CA 1.037 52.979 52.037 -0.159 0.000 0.662 209 A CB -0.842 18.095 19.000 -0.104 0.000 0.812 209 A HN 0.760 nan 8.150 nan 0.000 0.450 210 G N -2.751 105.867 108.800 -0.302 0.000 2.599 210 G HA2 0.406 4.365 3.960 -0.001 0.000 0.264 210 G HA3 0.406 4.365 3.960 -0.001 0.000 0.264 210 G C 0.517 174.877 174.900 -0.899 0.000 1.200 210 G CA 0.449 45.263 45.100 -0.478 0.000 0.896 210 G HN 0.631 nan 8.290 nan 0.000 0.536 211 R N -1.468 118.084 120.500 -1.581 0.000 1.228 211 R HA -0.262 4.077 4.340 -0.001 0.000 0.034 211 R C 2.197 178.257 176.300 -0.399 0.000 0.957 211 R CA 2.287 57.607 56.100 -1.300 0.000 1.982 211 R CB -1.704 28.033 30.300 -0.938 0.000 0.191 211 R HN 0.689 nan 8.270 nan 0.000 0.729 212 S N -0.079 115.431 115.700 -0.317 0.000 2.402 212 S HA -0.131 4.338 4.470 -0.001 0.000 0.233 212 S C 1.573 176.140 174.600 -0.055 0.000 1.030 212 S CA 1.555 59.678 58.200 -0.129 0.000 1.003 212 S CB -0.152 62.972 63.200 -0.126 0.000 0.813 212 S HN 0.420 nan 8.310 nan 0.000 0.477 213 R N 0.123 120.559 120.500 -0.106 0.000 2.075 213 R HA 0.049 4.388 4.340 -0.001 0.000 0.226 213 R C 1.970 178.394 176.300 0.206 0.000 1.114 213 R CA 0.972 57.096 56.100 0.040 0.000 0.972 213 R CB -1.155 29.168 30.300 0.038 0.000 0.869 213 R HN 0.550 nan 8.270 nan 0.000 0.437 214 W N 1.323 122.668 121.300 0.075 0.000 2.424 214 W HA -0.023 4.636 4.660 -0.001 0.000 0.264 214 W C 1.724 178.320 176.519 0.128 0.000 1.229 214 W CA 0.281 57.688 57.345 0.105 0.000 1.208 214 W CB -0.790 28.736 29.460 0.111 0.000 1.127 214 W HN 0.040 nan 8.180 nan 0.000 0.588 215 L N -0.144 121.258 121.223 0.299 0.000 2.558 215 L HA 0.231 4.571 4.340 -0.001 0.000 0.225 215 L C 1.611 178.588 176.870 0.179 0.000 1.128 215 L CA 0.868 55.841 54.840 0.222 0.000 0.868 215 L CB -0.797 41.360 42.059 0.164 0.000 1.006 215 L HN 0.180 nan 8.230 nan 0.000 0.454 216 G N 1.387 110.293 108.800 0.178 0.000 2.164 216 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.212 216 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.212 216 G C -0.024 174.956 174.900 0.133 0.000 1.031 216 G CA -0.518 44.672 45.100 0.149 0.000 0.730 216 G HN 0.353 nan 8.290 nan 0.000 0.501 217 R N 0.749 121.322 120.500 0.121 0.000 2.320 217 R HA 0.449 4.788 4.340 -0.001 0.000 0.319 217 R C 0.270 176.634 176.300 0.105 0.000 0.969 217 R CA -0.843 55.327 56.100 0.118 0.000 0.857 217 R CB 1.336 31.689 30.300 0.088 0.000 1.160 217 R HN 0.207 nan 8.270 nan 0.000 0.491 218 R N 2.941 123.530 120.500 0.148 0.000 2.582 218 R HA 0.245 4.584 4.340 -0.001 0.000 0.271 218 R C -1.938 174.427 176.300 0.108 0.000 1.078 218 R CA -1.744 54.438 56.100 0.138 0.000 1.127 218 R CB 0.391 30.802 30.300 0.184 0.000 1.038 218 R HN 0.402 nan 8.270 nan 0.000 0.500 219 P HA -0.132 nan 4.420 nan 0.000 0.264 219 P C -0.880 176.313 177.300 -0.177 0.000 1.173 219 P CA 0.700 63.780 63.100 -0.034 0.000 0.761 219 P CB 0.356 32.048 31.700 -0.014 0.000 0.794 220 H N 1.614 120.381 119.070 -0.506 0.000 2.685 220 H HA 0.411 4.966 4.556 -0.001 0.000 0.307 220 H C -0.536 174.398 175.328 -0.656 0.000 1.017 220 H CA -1.086 54.278 56.048 -1.140 0.000 1.237 220 H CB 0.934 30.108 29.762 -0.980 0.000 1.409 220 H HN 0.217 nan 8.280 nan 0.000 0.488 221 V N 5.977 125.647 119.914 -0.407 0.000 2.686 221 V HA 0.292 4.411 4.120 -0.001 0.000 0.295 221 V C 0.014 176.058 176.094 -0.084 0.000 1.055 221 V CA -0.359 61.863 62.300 -0.130 0.000 1.050 221 V CB 0.557 32.347 31.823 -0.055 0.000 0.984 221 V HN 0.859 nan 8.190 nan 0.000 0.482 222 R N 4.726 125.183 120.500 -0.071 0.000 2.490 222 R HA 0.345 4.685 4.340 -0.001 0.000 0.280 222 R C 1.528 177.689 176.300 -0.231 0.000 1.077 222 R CA 0.312 56.349 56.100 -0.105 0.000 1.065 222 R CB 0.547 30.806 30.300 -0.068 0.000 1.003 222 R HN 0.944 nan 8.270 nan 0.000 0.470 223 G N 1.764 110.270 108.800 -0.490 0.000 2.491 223 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.218 223 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.218 223 G C 1.493 176.255 174.900 -0.231 0.000 1.180 223 G CA 1.017 45.528 45.100 -0.982 0.000 0.774 223 G HN 0.711 nan 8.290 nan 0.000 0.562 224 A N 1.070 123.877 122.820 -0.022 0.000 1.969 224 A HA -0.058 4.261 4.320 -0.001 0.000 0.223 224 A C 2.660 180.251 177.584 0.011 0.000 1.218 224 A CA 2.948 55.022 52.037 0.060 0.000 0.667 224 A CB -0.877 18.145 19.000 0.038 0.000 0.826 224 A HN 1.221 nan 8.150 nan 0.000 0.472 225 A N -1.575 121.226 122.820 -0.032 0.000 2.238 225 A HA 0.414 4.734 4.320 -0.001 0.000 0.208 225 A C 1.210 178.781 177.584 -0.023 0.000 1.177 225 A CA 0.551 52.572 52.037 -0.027 0.000 0.804 225 A CB -0.365 18.614 19.000 -0.036 0.000 0.823 225 A HN 0.618 nan 8.150 nan 0.000 0.482 226 M N -1.106 118.481 119.600 -0.023 0.000 2.686 226 M HA 0.363 4.843 4.480 -0.001 0.000 0.262 226 M C -0.565 175.743 176.300 0.013 0.000 1.139 226 M CA -0.696 54.598 55.300 -0.010 0.000 0.928 226 M CB 0.164 32.753 32.600 -0.018 0.000 1.482 226 M HN 0.067 nan 8.290 nan 0.000 0.545 227 N N -0.352 118.355 118.700 0.011 0.000 2.432 227 N HA 0.365 5.104 4.740 -0.001 0.000 0.292 227 N C -2.233 173.285 175.510 0.012 0.000 1.193 227 N CA -1.351 51.706 53.050 0.011 0.000 0.878 227 N CB 0.762 39.250 38.487 0.001 0.000 1.252 227 N HN 0.231 nan 8.380 nan 0.000 0.520 228 P HA -0.249 nan 4.420 nan 0.000 0.220 228 P C 0.969 178.258 177.300 -0.018 0.000 1.155 228 P CA 1.189 64.288 63.100 -0.003 0.000 0.880 228 P CB 0.156 31.853 31.700 -0.005 0.000 0.790 229 V N -0.224 119.681 119.914 -0.015 0.000 2.282 229 V HA -0.264 3.855 4.120 -0.001 0.000 0.249 229 V C 1.861 177.935 176.094 -0.034 0.000 1.057 229 V CA 2.134 64.421 62.300 -0.022 0.000 1.032 229 V CB -1.206 30.608 31.823 -0.016 0.000 0.645 229 V HN 0.161 nan 8.190 nan 0.000 0.447 230 D N -1.336 119.047 120.400 -0.028 0.000 2.041 230 D HA -0.002 4.638 4.640 -0.001 0.000 0.263 230 D C 0.987 177.248 176.300 -0.065 0.000 1.038 230 D CA 0.466 54.441 54.000 -0.042 0.000 0.903 230 D CB -0.330 40.456 40.800 -0.023 0.000 1.013 230 D HN 0.428 nan 8.370 nan 0.000 0.408 231 H N 1.259 120.233 119.070 -0.159 0.000 2.544 231 H HA 0.054 4.609 4.556 -0.001 0.000 0.365 231 H C -1.555 173.687 175.328 -0.144 0.000 1.268 231 H CA -1.340 54.578 56.048 -0.216 0.000 1.400 231 H CB 2.174 31.802 29.762 -0.223 0.000 1.538 231 H HN -0.082 nan 8.280 nan 0.000 0.597 232 P HA -0.050 nan 4.420 nan 0.000 0.220 232 P C 0.896 178.233 177.300 0.061 0.000 1.154 232 P CA 1.264 64.230 63.100 -0.223 0.000 0.830 232 P CB 0.353 31.874 31.700 -0.298 0.000 0.803 233 H N 0.135 119.228 119.070 0.039 0.000 2.421 233 H HA -0.010 4.545 4.556 -0.001 0.000 0.298 233 H C 1.554 176.932 175.328 0.083 0.000 1.087 233 H CA -0.055 56.069 56.048 0.126 0.000 1.330 233 H CB -0.468 29.430 29.762 0.226 0.000 1.388 233 H HN 0.189 nan 8.280 nan 0.000 0.526 234 G N 0.077 109.020 108.800 0.239 0.000 2.846 234 G HA2 0.207 4.166 3.960 -0.001 0.000 0.257 234 G HA3 0.207 4.166 3.960 -0.001 0.000 0.257 234 G C 0.657 175.593 174.900 0.059 0.000 1.253 234 G CA 0.242 45.407 45.100 0.109 0.000 0.918 234 G HN 0.679 nan 8.290 nan 0.000 0.597 235 G N -1.558 107.261 108.800 0.031 0.000 2.584 235 G HA2 0.485 4.445 3.960 -0.001 0.000 0.229 235 G HA3 0.485 4.445 3.960 -0.001 0.000 0.229 235 G C 0.845 175.751 174.900 0.010 0.000 1.320 235 G CA 0.670 45.779 45.100 0.016 0.000 0.891 235 G HN 2.967 nan 8.290 nan 0.000 0.573 236 G N -0.990 107.812 108.800 0.004 0.000 3.276 236 G HA2 0.195 4.155 3.960 -0.001 0.000 0.679 236 G HA3 0.195 4.155 3.960 -0.001 0.000 0.679 236 G C -0.205 174.693 174.900 -0.003 0.000 0.911 236 G CA 0.778 45.877 45.100 -0.002 0.000 0.797 236 G HN 1.125 nan 8.290 nan 0.000 0.503 237 E N 1.306 121.504 120.200 -0.004 0.000 1.941 237 E HA 0.463 4.813 4.350 -0.001 0.000 0.275 237 E C 0.994 177.590 176.600 -0.006 0.000 1.113 237 E CA 0.630 57.027 56.400 -0.004 0.000 0.878 237 E CB 0.388 30.086 29.700 -0.004 0.000 1.070 237 E HN 1.945 nan 8.360 nan 0.000 0.399 238 G N 3.829 112.625 108.800 -0.006 0.000 2.462 238 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.124 238 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.124 238 G C -0.068 174.827 174.900 -0.009 0.000 1.062 238 G CA -0.375 44.721 45.100 -0.008 0.000 0.764 238 G HN 0.556 nan 8.290 nan 0.000 0.485 239 R N -1.844 118.651 120.500 -0.009 0.000 1.041 239 R HA 0.274 4.614 4.340 -0.001 0.000 0.426 239 R C -0.091 176.201 176.300 -0.014 0.000 1.363 239 R CA 1.965 58.059 56.100 -0.011 0.000 1.277 239 R CB -0.957 29.335 30.300 -0.013 0.000 3.597 239 R HN 2.242 nan 8.270 nan 0.000 0.505 240 A N 4.867 127.676 122.820 -0.018 0.000 2.566 240 A HA 0.793 5.112 4.320 -0.001 0.000 0.292 240 A C -2.307 175.253 177.584 -0.040 0.000 1.112 240 A CA -0.515 51.506 52.037 -0.026 0.000 0.707 240 A CB 1.825 20.810 19.000 -0.025 0.000 1.302 240 A HN 0.680 nan 8.150 nan 0.000 0.409 241 P HA 0.392 nan 4.420 nan 0.000 0.231 241 P C 0.455 177.697 177.300 -0.098 0.000 1.833 241 P CA -0.290 62.774 63.100 -0.060 0.000 1.023 241 P CB 0.202 31.875 31.700 -0.045 0.000 1.643 242 R N -0.366 120.053 120.500 -0.136 0.000 4.048 242 R HA -0.149 4.190 4.340 -0.001 0.000 0.247 242 R C 0.695 176.896 176.300 -0.166 0.000 0.258 242 R CA 2.077 58.023 56.100 -0.257 0.000 0.890 242 R CB -2.056 28.055 30.300 -0.315 0.000 0.995 242 R HN 0.455 nan 8.270 nan 0.000 0.561 243 G N 0.328 109.042 108.800 -0.145 0.000 2.519 243 G HA2 0.122 4.081 3.960 -0.001 0.000 0.229 243 G HA3 0.122 4.081 3.960 -0.001 0.000 0.229 243 G C -0.880 173.981 174.900 -0.065 0.000 1.333 243 G CA 0.066 45.118 45.100 -0.081 0.000 0.939 243 G HN 0.515 nan 8.290 nan 0.000 0.501 244 R N -0.769 119.691 120.500 -0.066 0.000 1.360 244 R HA -0.131 4.209 4.340 -0.001 0.000 0.404 244 R C -3.100 173.189 176.300 -0.017 0.000 1.330 244 R CA 1.127 57.207 56.100 -0.033 0.000 1.252 244 R CB -0.303 29.987 30.300 -0.016 0.000 3.563 244 R HN 0.341 nan 8.270 nan 0.000 0.484 245 P HA 0.315 nan 4.420 nan 0.000 0.312 245 P C -2.545 174.792 177.300 0.061 0.000 1.661 245 P CA -1.546 61.566 63.100 0.020 0.000 1.304 245 P CB 1.927 33.648 31.700 0.035 0.000 1.258 246 P HA 0.003 nan 4.420 nan 0.000 0.258 246 P C -0.644 176.799 177.300 0.238 0.000 1.102 246 P CA 1.377 64.587 63.100 0.183 0.000 0.757 246 P CB 0.024 31.804 31.700 0.134 0.000 0.681 247 A N 2.945 125.991 122.820 0.377 0.000 2.437 247 A HA 0.782 5.102 4.320 -0.001 0.000 0.292 247 A C -0.073 177.332 177.584 -0.298 0.000 1.173 247 A CA -0.191 51.849 52.037 0.005 0.000 0.785 247 A CB 1.426 20.397 19.000 -0.047 0.000 1.351 247 A HN 0.460 nan 8.150 nan 0.000 0.431 248 S N 0.174 115.543 115.700 -0.552 0.000 2.651 248 S HA 0.588 5.058 4.470 -0.001 0.000 0.291 248 S C -1.903 172.207 174.600 -0.816 0.000 1.141 248 S CA -1.114 56.642 58.200 -0.740 0.000 1.027 248 S CB 1.312 63.590 63.200 -1.537 0.000 1.043 248 S HN 0.470 nan 8.310 nan 0.000 0.530 249 P HA -0.124 nan 4.420 nan 0.000 0.223 249 P C 0.373 177.078 177.300 -0.992 0.000 1.140 249 P CA 1.382 63.900 63.100 -0.970 0.000 0.783 249 P CB -0.055 31.044 31.700 -1.002 0.000 0.759 250 W N -1.362 119.691 121.300 -0.411 0.000 3.107 250 W HA 0.327 4.986 4.660 -0.001 0.000 0.293 250 W C 1.405 177.795 176.519 -0.215 0.000 1.239 250 W CA 0.769 57.975 57.345 -0.230 0.000 1.653 250 W CB 0.325 29.775 29.460 -0.017 0.000 1.068 250 W HN 0.144 nan 8.180 nan 0.000 0.615 251 G N 0.420 109.082 108.800 -0.231 0.000 1.828 251 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.128 251 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.128 251 G C -0.125 174.726 174.900 -0.081 0.000 2.299 251 G CA -0.367 44.682 45.100 -0.084 0.000 1.389 251 G HN 0.087 nan 8.290 nan 0.000 0.437 252 W N 3.393 124.752 121.300 0.099 0.000 2.700 252 W HA 0.165 4.824 4.660 -0.001 0.000 0.320 252 W C 0.185 176.757 176.519 0.089 0.000 0.942 252 W CA 0.409 57.807 57.345 0.089 0.000 1.117 252 W CB -0.699 28.819 29.460 0.096 0.000 1.086 252 W HN 0.606 nan 8.180 nan 0.000 0.541 253 Q N 2.000 122.000 119.800 0.333 0.000 2.386 253 Q HA 0.005 4.345 4.340 -0.001 0.000 0.282 253 Q C 0.958 177.161 176.000 0.339 0.000 1.050 253 Q CA 0.668 56.612 55.803 0.235 0.000 0.918 253 Q CB 0.641 29.484 28.738 0.175 0.000 1.266 253 Q HN 0.595 nan 8.270 nan 0.000 0.423 254 T N 0.332 115.029 114.554 0.238 0.000 3.010 254 T HA 0.057 4.407 4.350 -0.001 0.000 0.257 254 T C -0.182 174.636 174.700 0.198 0.000 1.020 254 T CA 0.018 62.284 62.100 0.276 0.000 0.938 254 T CB 0.411 69.397 68.868 0.196 0.000 1.049 254 T HN 0.212 nan 8.240 nan 0.000 0.522 255 K N 1.615 122.104 120.400 0.149 0.000 2.357 255 K HA 0.511 4.830 4.320 -0.001 0.000 0.251 255 K C 0.899 177.554 176.600 0.092 0.000 1.069 255 K CA 0.150 56.502 56.287 0.108 0.000 0.994 255 K CB 0.807 33.357 32.500 0.083 0.000 1.411 255 K HN 0.308 nan 8.250 nan 0.000 0.450 256 G N 2.198 111.050 108.800 0.088 0.000 2.399 256 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 256 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 256 G C 0.190 175.130 174.900 0.065 0.000 1.096 256 G CA -0.461 44.679 45.100 0.067 0.000 0.650 256 G HN 0.511 nan 8.290 nan 0.000 0.512 257 L N 2.219 123.494 121.223 0.086 0.000 2.667 257 L HA 0.161 4.501 4.340 -0.001 0.000 0.278 257 L C 0.739 177.636 176.870 0.046 0.000 1.217 257 L CA 0.503 55.389 54.840 0.076 0.000 0.935 257 L CB 0.178 42.310 42.059 0.122 0.000 1.193 257 L HN 0.301 nan 8.230 nan 0.000 0.493 258 K N 2.854 123.265 120.400 0.018 0.000 2.154 258 K HA 0.126 4.445 4.320 -0.001 0.000 0.264 258 K C 0.530 177.106 176.600 -0.040 0.000 1.008 258 K CA -0.067 56.215 56.287 -0.008 0.000 0.937 258 K CB 1.590 34.085 32.500 -0.009 0.000 1.002 258 K HN 0.619 nan 8.250 nan 0.000 0.469 259 T N 0.757 115.270 114.554 -0.068 0.000 3.057 259 T HA 0.003 4.353 4.350 -0.001 0.000 0.254 259 T C 0.019 174.658 174.700 -0.101 0.000 0.965 259 T CA -0.189 61.841 62.100 -0.117 0.000 0.978 259 T CB 0.161 68.912 68.868 -0.194 0.000 1.169 259 T HN 0.672 nan 8.240 nan 0.000 0.489 260 R N 2.827 123.281 120.500 -0.077 0.000 2.547 260 R HA 0.026 4.366 4.340 -0.001 0.000 0.269 260 R C 0.061 176.322 176.300 -0.066 0.000 0.968 260 R CA 0.360 56.420 56.100 -0.067 0.000 1.101 260 R CB -0.145 30.126 30.300 -0.048 0.000 0.898 260 R HN 0.267 nan 8.270 nan 0.000 0.416 261 K N 2.424 122.784 120.400 -0.066 0.000 2.469 261 K HA -0.103 4.216 4.320 -0.001 0.000 0.274 261 K C 0.684 177.252 176.600 -0.055 0.000 0.983 261 K CA 0.064 56.314 56.287 -0.062 0.000 0.974 261 K CB 0.525 32.990 32.500 -0.059 0.000 0.913 261 K HN 0.682 nan 8.250 nan 0.000 0.493 262 R N 2.074 122.543 120.500 -0.050 0.000 2.124 262 R HA -0.039 4.301 4.340 -0.001 0.000 0.215 262 R C 0.894 177.164 176.300 -0.050 0.000 1.145 262 R CA 1.691 57.764 56.100 -0.045 0.000 0.898 262 R CB -0.070 30.207 30.300 -0.039 0.000 0.790 262 R HN 0.555 nan 8.270 nan 0.000 0.458 263 R N 1.299 121.770 120.500 -0.048 0.000 3.441 263 R HA 0.015 4.355 4.340 -0.001 0.000 0.225 263 R C -0.256 176.007 176.300 -0.062 0.000 1.756 263 R CA 0.076 56.144 56.100 -0.053 0.000 1.504 263 R CB -0.344 29.930 30.300 -0.045 0.000 1.183 263 R HN 0.085 nan 8.270 nan 0.000 0.567 264 K N 2.420 122.780 120.400 -0.067 0.000 2.383 264 K HA 0.065 4.384 4.320 -0.001 0.000 0.286 264 K C -1.347 175.192 176.600 -0.101 0.000 1.051 264 K CA -1.542 54.701 56.287 -0.073 0.000 0.974 264 K CB 0.777 33.237 32.500 -0.067 0.000 0.968 264 K HN -0.062 nan 8.250 nan 0.000 0.475 265 P HA -0.136 nan 4.420 nan 0.000 0.226 265 P C 0.865 178.028 177.300 -0.229 0.000 1.146 265 P CA 0.833 63.844 63.100 -0.148 0.000 0.773 265 P CB 0.311 31.950 31.700 -0.102 0.000 0.772 266 S N -1.119 114.484 115.700 -0.163 0.000 2.507 266 S HA -0.021 4.449 4.470 -0.001 0.000 0.235 266 S C 1.354 175.819 174.600 -0.225 0.000 0.988 266 S CA 0.340 58.446 58.200 -0.157 0.000 0.944 266 S CB -0.535 62.629 63.200 -0.060 0.000 0.762 266 S HN 0.153 nan 8.310 nan 0.000 0.526 267 S N 0.783 116.341 115.700 -0.238 0.000 2.229 267 S HA 0.268 4.737 4.470 -0.001 0.000 0.221 267 S C 1.046 175.410 174.600 -0.394 0.000 1.316 267 S CA -0.008 58.062 58.200 -0.216 0.000 1.002 267 S CB -0.125 62.981 63.200 -0.156 0.000 0.854 267 S HN 0.596 nan 8.310 nan 0.000 0.451 268 R N -0.965 119.349 120.500 -0.309 0.000 4.163 268 R HA -0.214 4.126 4.340 -0.001 0.000 0.414 268 R C 0.219 176.398 176.300 -0.201 0.000 0.812 268 R CA 2.046 57.929 56.100 -0.361 0.000 1.753 268 R CB -1.523 28.388 30.300 -0.648 0.000 2.368 268 R HN 0.474 nan 8.270 nan 0.000 0.471 269 F N 0.137 120.010 119.950 -0.127 0.000 2.735 269 F HA 0.342 4.868 4.527 -0.001 0.000 0.308 269 F C 0.538 176.272 175.800 -0.110 0.000 1.112 269 F CA -1.085 56.809 58.000 -0.177 0.000 1.235 269 F CB 0.242 39.098 39.000 -0.240 0.000 1.027 269 F HN -0.068 nan 8.300 nan 0.000 0.528 270 I N -0.620 119.981 120.570 0.051 0.000 3.237 270 I HA 0.796 4.966 4.170 -0.001 0.000 0.308 270 I C -0.466 175.657 176.117 0.011 0.000 1.093 270 I CA -2.587 58.729 61.300 0.025 0.000 1.001 270 I CB 1.870 39.870 38.000 -0.000 0.000 1.245 270 I HN 0.053 nan 8.210 nan 0.000 0.485 271 I N -0.387 120.188 120.570 0.008 0.000 2.784 271 I HA 0.659 4.828 4.170 -0.001 0.000 0.274 271 I C -0.571 175.550 176.117 0.006 0.000 1.578 271 I CA -0.294 61.009 61.300 0.005 0.000 1.200 271 I CB 0.322 38.327 38.000 0.008 0.000 1.592 271 I HN 1.423 nan 8.210 nan 0.000 0.409 272 A N 2.504 125.327 122.820 0.004 0.000 2.438 272 A HA 0.836 5.156 4.320 -0.001 0.000 0.309 272 A C -0.380 177.207 177.584 0.004 0.000 1.038 272 A CA 0.230 52.270 52.037 0.005 0.000 0.512 272 A CB -0.221 18.784 19.000 0.009 0.000 1.776 272 A HN 2.599 nan 8.150 nan 0.000 0.741 273 R N 0.000 120.504 120.500 0.007 0.000 2.786 273 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535