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 2bcc_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPNF SDYRRPPDDY STKSSRESDP SRKGFSYLVT AVTTLGVAYA DATA SEQUENCE AKNVVTQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.669 174.600 0.115 0.000 1.055 1 S CA 0.000 58.243 58.200 0.071 0.000 1.107 1 S CB 0.000 63.237 63.200 0.061 0.000 0.593 2 H N -0.645 118.426 119.070 0.002 0.000 3.950 2 H HA 0.337 4.893 4.556 -0.000 0.000 0.262 2 H C 0.892 176.222 175.328 0.003 0.000 1.115 2 H CA 0.977 57.027 56.048 0.003 0.000 1.171 2 H CB -0.411 29.353 29.762 0.003 0.000 1.477 2 H HN 0.413 nan 8.280 nan 0.000 0.729 3 T N 1.573 115.683 114.554 -0.740 0.000 3.072 3 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 3 T C 0.746 175.292 174.700 -0.256 0.000 1.127 3 T CA 1.309 63.050 62.100 -0.598 0.000 1.107 3 T CB -0.049 68.621 68.868 -0.330 0.000 0.910 3 T HN 0.274 nan 8.240 nan 0.000 0.513 4 D N 0.590 120.890 120.400 -0.166 0.000 2.340 4 D HA 0.202 4.842 4.640 -0.000 0.000 0.220 4 D C 0.443 176.707 176.300 -0.061 0.000 1.039 4 D CA 0.100 54.049 54.000 -0.084 0.000 0.866 4 D CB 0.106 40.877 40.800 -0.047 0.000 0.913 4 D HN 0.416 nan 8.370 nan 0.000 0.523 5 I N 0.896 121.427 120.570 -0.066 0.000 2.472 5 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 5 I C 0.386 176.482 176.117 -0.034 0.000 1.016 5 I CA -0.260 61.022 61.300 -0.030 0.000 1.348 5 I CB 0.998 38.997 38.000 -0.001 0.000 1.417 5 I HN -0.415 nan 8.210 nan 0.000 0.521 6 K N 4.424 124.810 120.400 -0.023 0.000 2.469 6 K HA 0.516 4.836 4.320 -0.000 0.000 0.254 6 K C -1.361 175.229 176.600 -0.016 0.000 0.939 6 K CA -0.851 55.423 56.287 -0.022 0.000 0.812 6 K CB 2.838 35.320 32.500 -0.030 0.000 1.301 6 K HN 0.216 nan 8.250 nan 0.000 0.433 7 V N 3.472 123.385 119.914 -0.002 0.000 2.488 7 V HA 0.122 4.242 4.120 -0.000 0.000 0.277 7 V C -1.768 174.295 176.094 -0.051 0.000 1.046 7 V CA -1.261 61.045 62.300 0.012 0.000 0.986 7 V CB 0.103 31.967 31.823 0.068 0.000 0.989 7 V HN 0.696 nan 8.190 nan 0.000 0.475 8 P HA 0.028 nan 4.420 nan 0.000 0.272 8 P C -0.143 176.950 177.300 -0.346 0.000 1.243 8 P CA -0.243 62.689 63.100 -0.281 0.000 0.803 8 P CB 0.310 31.756 31.700 -0.424 0.000 0.974 9 N N 0.302 118.807 118.700 -0.324 0.000 2.414 9 N HA 0.140 4.880 4.740 -0.000 0.000 0.256 9 N C -0.465 174.859 175.510 -0.310 0.000 1.029 9 N CA -0.281 52.645 53.050 -0.207 0.000 0.948 9 N CB 0.069 38.502 38.487 -0.091 0.000 1.102 9 N HN 0.215 nan 8.380 nan 0.000 0.496 10 F N 2.043 121.986 119.950 -0.012 0.000 2.639 10 F HA 0.104 4.631 4.527 -0.000 0.000 0.302 10 F C 1.938 177.726 175.800 -0.020 0.000 1.097 10 F CA -0.362 57.626 58.000 -0.020 0.000 1.294 10 F CB -0.435 38.538 39.000 -0.044 0.000 1.027 10 F HN 0.476 nan 8.300 nan 0.000 0.550 11 S N 1.088 116.873 115.700 0.141 0.000 4.187 11 S HA -0.324 4.146 4.470 -0.000 0.000 0.338 11 S C 2.123 176.920 174.600 0.329 0.000 1.672 11 S CA 1.574 59.910 58.200 0.227 0.000 1.823 11 S CB -0.983 62.378 63.200 0.269 0.000 0.846 11 S HN 0.464 nan 8.310 nan 0.000 0.256 12 D N -0.472 120.193 120.400 0.442 0.000 2.239 12 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 12 D C 2.553 178.972 176.300 0.198 0.000 0.993 12 D CA 3.239 57.429 54.000 0.317 0.000 0.874 12 D CB -1.909 nan 40.800 nan 0.000 0.922 12 D HN 1.096 nan 8.370 nan 0.000 0.464 13 Y N 0.390 120.787 120.300 0.162 0.000 2.173 13 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 13 Y C 2.648 178.632 175.900 0.139 0.000 1.192 13 Y CA 2.655 60.834 58.100 0.131 0.000 1.176 13 Y CB -0.321 38.215 38.460 0.126 0.000 0.969 13 Y HN 0.493 nan 8.280 nan 0.000 0.519 14 R N -2.479 118.109 120.500 0.147 0.000 5.324 14 R HA 0.162 4.502 4.340 -0.000 0.000 0.103 14 R C 0.432 176.768 176.300 0.061 0.000 0.980 14 R CA -0.115 56.042 56.100 0.094 0.000 0.877 14 R CB -0.470 29.873 30.300 0.071 0.000 1.354 14 R HN 0.424 nan 8.270 nan 0.000 0.391 15 R N 3.002 123.497 120.500 -0.009 0.000 3.259 15 R HA -0.128 4.212 4.340 -0.000 0.000 0.182 15 R C -2.280 174.014 176.300 -0.009 0.000 0.780 15 R CA 0.106 56.137 56.100 -0.115 0.000 0.926 15 R CB -0.646 29.410 30.300 -0.408 0.000 1.019 15 R HN 0.140 nan 8.270 nan 0.000 0.345 16 P HA 0.052 nan 4.420 nan 0.000 0.276 16 P C -1.965 175.434 177.300 0.164 0.000 1.235 16 P CA -1.303 61.839 63.100 0.070 0.000 0.772 16 P CB 0.612 32.326 31.700 0.024 0.000 0.871 17 P HA -0.142 nan 4.420 nan 0.000 0.304 17 P C -0.582 176.842 177.300 0.207 0.000 1.487 17 P CA 1.062 64.340 63.100 0.297 0.000 0.753 17 P CB -0.356 31.406 31.700 0.103 0.000 1.663 18 D N -1.430 119.073 120.400 0.173 0.000 2.525 18 D HA 0.072 4.712 4.640 -0.000 0.000 0.231 18 D C -0.464 175.885 176.300 0.081 0.000 1.216 18 D CA 0.003 54.061 54.000 0.098 0.000 0.813 18 D CB 0.372 41.194 40.800 0.035 0.000 1.108 18 D HN 0.022 nan 8.370 nan 0.000 0.524 19 D N 0.637 121.078 120.400 0.068 0.000 2.412 19 D HA 0.209 4.849 4.640 -0.000 0.000 0.276 19 D C -1.051 175.017 176.300 -0.386 0.000 1.196 19 D CA -0.334 53.593 54.000 -0.121 0.000 0.905 19 D CB 0.175 40.849 40.800 -0.209 0.000 1.081 19 D HN 0.071 nan 8.370 nan 0.000 0.502 20 Y N 0.353 120.660 120.300 0.011 0.000 2.489 20 Y HA 0.215 4.765 4.550 -0.000 0.000 0.339 20 Y C 0.629 176.535 175.900 0.010 0.000 1.135 20 Y CA -0.846 57.262 58.100 0.014 0.000 1.321 20 Y CB 0.975 39.442 38.460 0.012 0.000 1.098 20 Y HN 0.148 nan 8.280 nan 0.000 0.590 21 S N 0.909 116.668 115.700 0.097 0.000 3.421 21 S HA -0.337 4.133 4.470 -0.000 0.000 0.532 21 S C 1.316 175.952 174.600 0.059 0.000 2.542 21 S CA 2.010 60.247 58.200 0.062 0.000 2.545 21 S CB -0.149 63.082 63.200 0.052 0.000 0.373 21 S HN 1.155 nan 8.310 nan 0.000 1.098 22 T N -0.642 113.935 114.554 0.038 0.000 7.013 22 T HA -0.234 4.116 4.350 -0.000 0.000 0.288 22 T C -0.215 174.501 174.700 0.026 0.000 2.146 22 T CA 2.108 64.225 62.100 0.029 0.000 3.498 22 T CB -1.544 67.344 68.868 0.032 0.000 1.517 22 T HN 1.173 nan 8.240 nan 0.000 1.113 23 K N 0.482 120.900 120.400 0.029 0.000 2.501 23 K HA 0.704 5.024 4.320 -0.000 0.000 0.252 23 K C -0.342 176.269 176.600 0.017 0.000 0.934 23 K CA -0.539 55.762 56.287 0.023 0.000 0.797 23 K CB 2.346 34.863 32.500 0.029 0.000 1.270 23 K HN 0.010 nan 8.250 nan 0.000 0.431 24 S N 1.351 117.057 115.700 0.010 0.000 2.593 24 S HA -0.061 4.409 4.470 -0.000 0.000 0.303 24 S C 1.346 175.946 174.600 0.001 0.000 1.267 24 S CA 0.868 59.070 58.200 0.004 0.000 1.047 24 S CB -0.049 63.152 63.200 0.003 0.000 0.777 24 S HN 0.869 nan 8.310 nan 0.000 0.498 25 S N 5.520 121.215 115.700 -0.007 0.000 2.371 25 S HA 0.136 4.606 4.470 -0.000 0.000 0.221 25 S C 1.234 175.825 174.600 -0.016 0.000 1.036 25 S CA 0.290 58.480 58.200 -0.017 0.000 0.965 25 S CB -0.250 62.934 63.200 -0.027 0.000 0.845 25 S HN 0.733 nan 8.310 nan 0.000 0.475 26 R N 0.853 121.345 120.500 -0.013 0.000 3.026 26 R HA 0.028 4.368 4.340 -0.000 0.000 0.284 26 R C 1.402 177.697 176.300 -0.009 0.000 1.013 26 R CA 1.104 57.197 56.100 -0.011 0.000 1.188 26 R CB -0.076 30.219 30.300 -0.007 0.000 1.151 26 R HN 0.735 nan 8.270 nan 0.000 0.514 27 E N -1.891 118.304 120.200 -0.008 0.000 5.016 27 E HA -0.346 4.004 4.350 -0.000 0.000 0.207 27 E C 1.022 177.617 176.600 -0.008 0.000 0.988 27 E CA 2.291 58.687 56.400 -0.006 0.000 1.638 27 E CB -1.482 28.217 29.700 -0.002 0.000 1.784 27 E HN 0.485 nan 8.360 nan 0.000 0.368 28 S N -0.078 115.616 115.700 -0.009 0.000 2.309 28 S HA -0.080 4.390 4.470 -0.000 0.000 0.206 28 S C 1.612 176.202 174.600 -0.018 0.000 1.028 28 S CA 1.027 59.221 58.200 -0.010 0.000 0.972 28 S CB -0.451 62.747 63.200 -0.004 0.000 0.961 28 S HN 0.380 nan 8.310 nan 0.000 0.449 29 D N 2.070 122.456 120.400 -0.025 0.000 2.133 29 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 29 D C -1.102 175.170 176.300 -0.046 0.000 0.997 29 D CA 1.367 55.345 54.000 -0.037 0.000 0.840 29 D CB -1.625 39.147 40.800 -0.047 0.000 0.947 29 D HN 0.475 nan 8.370 nan 0.000 0.452 30 P HA -0.049 nan 4.420 nan 0.000 0.278 30 P C 0.592 177.874 177.300 -0.030 0.000 1.366 30 P CA 0.895 63.972 63.100 -0.038 0.000 0.750 30 P CB 0.107 31.794 31.700 -0.021 0.000 1.271 31 S N -1.154 114.529 115.700 -0.029 0.000 2.769 31 S HA 0.081 4.551 4.470 -0.000 0.000 0.258 31 S C 1.883 176.478 174.600 -0.008 0.000 1.080 31 S CA -0.324 57.867 58.200 -0.014 0.000 0.943 31 S CB -0.256 62.936 63.200 -0.013 0.000 0.893 31 S HN -0.117 nan 8.310 nan 0.000 0.490 32 R N 1.968 122.455 120.500 -0.022 0.000 2.075 32 R HA 0.115 4.455 4.340 -0.000 0.000 0.232 32 R C 1.782 178.056 176.300 -0.042 0.000 1.126 32 R CA 1.481 57.580 56.100 -0.001 0.000 0.963 32 R CB -0.536 29.753 30.300 -0.018 0.000 0.858 32 R HN 0.401 nan 8.270 nan 0.000 0.435 33 K N -0.709 119.598 120.400 -0.155 0.000 2.074 33 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 33 K C 2.045 178.430 176.600 -0.359 0.000 1.048 33 K CA 1.529 57.575 56.287 -0.401 0.000 0.926 33 K CB -0.482 31.755 32.500 -0.437 0.000 0.713 33 K HN 0.364 nan 8.250 nan 0.000 0.444 34 G N 1.259 109.988 108.800 -0.119 0.000 2.529 34 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 34 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 34 G C 1.320 176.277 174.900 0.096 0.000 1.177 34 G CA 0.932 46.039 45.100 0.012 0.000 0.773 34 G HN 0.257 nan 8.290 nan 0.000 0.573 35 F N 2.371 122.288 119.950 -0.055 0.000 2.051 35 F HA -0.132 4.395 4.527 -0.000 0.000 0.296 35 F C 3.040 178.837 175.800 -0.005 0.000 1.122 35 F CA 1.903 59.890 58.000 -0.022 0.000 1.201 35 F CB -0.834 38.149 39.000 -0.028 0.000 0.978 35 F HN 0.250 nan 8.300 nan 0.000 0.472 36 S N -0.714 114.925 115.700 -0.103 0.000 2.419 36 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 36 S C 1.998 176.592 174.600 -0.009 0.000 1.019 36 S CA 1.407 59.495 58.200 -0.188 0.000 0.982 36 S CB -0.939 62.196 63.200 -0.107 0.000 0.789 36 S HN 0.465 nan 8.310 nan 0.000 0.490 37 Y N 0.485 120.726 120.300 -0.097 0.000 2.490 37 Y HA 0.343 4.893 4.550 -0.000 0.000 0.285 37 Y C 1.996 177.841 175.900 -0.091 0.000 1.117 37 Y CA -0.402 57.653 58.100 -0.075 0.000 1.262 37 Y CB -0.895 37.546 38.460 -0.032 0.000 1.043 37 Y HN 0.337 nan 8.280 nan 0.000 0.553 38 L N -0.696 120.552 121.223 0.042 0.000 2.056 38 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 38 L C 2.140 178.958 176.870 -0.087 0.000 1.078 38 L CA 1.330 56.166 54.840 -0.007 0.000 0.749 38 L CB -0.854 41.222 42.059 0.028 0.000 0.901 38 L HN -0.048 nan 8.230 nan 0.000 0.433 39 V N -0.484 119.296 119.914 -0.224 0.000 2.233 39 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 39 V C 2.470 178.503 176.094 -0.102 0.000 1.050 39 V CA 2.401 64.575 62.300 -0.211 0.000 1.010 39 V CB -1.385 30.264 31.823 -0.291 0.000 0.637 39 V HN 0.555 nan 8.190 nan 0.000 0.444 40 T N 0.483 114.993 114.554 -0.072 0.000 2.580 40 T HA -0.271 4.079 4.350 -0.000 0.000 0.265 40 T C 2.079 176.751 174.700 -0.047 0.000 1.063 40 T CA 2.100 64.172 62.100 -0.048 0.000 1.170 40 T CB -0.714 68.133 68.868 -0.035 0.000 0.863 40 T HN 0.603 nan 8.240 nan 0.000 0.418 41 A N 1.122 123.921 122.820 -0.035 0.000 1.881 41 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 41 A C 2.629 180.198 177.584 -0.025 0.000 1.215 41 A CA 2.357 54.376 52.037 -0.030 0.000 0.648 41 A CB -1.399 nan 19.000 nan 0.000 0.832 41 A HN 0.357 nan 8.150 nan 0.000 0.455 42 V N -0.072 119.828 119.914 -0.025 0.000 2.282 42 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 42 V C 3.146 179.227 176.094 -0.022 0.000 1.057 42 V CA 3.077 65.364 62.300 -0.022 0.000 1.032 42 V CB -1.887 29.920 31.823 -0.026 0.000 0.645 42 V HN 0.834 nan 8.190 nan 0.000 0.447 43 T N -0.820 113.716 114.554 -0.029 0.000 2.652 43 T HA -0.302 4.048 4.350 -0.000 0.000 0.267 43 T C 1.925 176.617 174.700 -0.014 0.000 1.039 43 T CA 2.854 64.941 62.100 -0.023 0.000 1.153 43 T CB -0.888 67.962 68.868 -0.030 0.000 0.863 43 T HN 0.457 nan 8.240 nan 0.000 0.428 44 T N 1.914 116.455 114.554 -0.022 0.000 2.699 44 T HA -0.095 4.254 4.350 -0.000 0.000 0.268 44 T C 1.995 176.693 174.700 -0.003 0.000 1.036 44 T CA 1.200 63.289 62.100 -0.018 0.000 1.147 44 T CB -0.414 68.436 68.868 -0.030 0.000 0.862 44 T HN 0.268 nan 8.240 nan 0.000 0.446 45 L N 1.248 122.470 121.223 -0.002 0.000 1.956 45 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 45 L C 2.807 179.700 176.870 0.038 0.000 1.073 45 L CA 2.552 57.399 54.840 0.012 0.000 0.762 45 L CB -1.729 40.329 42.059 -0.001 0.000 0.889 45 L HN 0.403 nan 8.230 nan 0.000 0.433 46 G N -0.872 107.944 108.800 0.027 0.000 2.491 46 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 46 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 46 G C 1.725 176.683 174.900 0.097 0.000 1.180 46 G CA 1.483 46.616 45.100 0.055 0.000 0.774 46 G HN 0.357 nan 8.290 nan 0.000 0.562 47 V N 1.886 121.827 119.914 0.046 0.000 2.282 47 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 47 V C 3.358 179.468 176.094 0.025 0.000 1.057 47 V CA 2.300 64.616 62.300 0.026 0.000 1.032 47 V CB -1.272 30.553 31.823 0.002 0.000 0.645 47 V HN 0.549 nan 8.190 nan 0.000 0.447 48 A N -0.508 122.331 122.820 0.032 0.000 1.859 48 A HA -0.351 3.969 4.320 -0.000 0.000 0.218 48 A C 2.140 179.745 177.584 0.035 0.000 1.209 48 A CA 2.607 54.658 52.037 0.024 0.000 0.639 48 A CB -1.076 17.945 19.000 0.034 0.000 0.835 48 A HN 0.652 nan 8.150 nan 0.000 0.450 49 Y N 0.585 120.864 120.300 -0.034 0.000 2.002 49 Y HA -0.279 4.271 4.550 -0.000 0.000 0.268 49 Y C 2.762 178.634 175.900 -0.047 0.000 1.177 49 Y CA 2.097 60.175 58.100 -0.036 0.000 1.111 49 Y CB -1.049 37.392 38.460 -0.031 0.000 0.952 49 Y HN 0.377 nan 8.280 nan 0.000 0.491 50 A N 0.659 123.440 122.820 -0.066 0.000 1.881 50 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 50 A C 2.507 179.956 177.584 -0.225 0.000 1.215 50 A CA 3.229 55.169 52.037 -0.163 0.000 0.648 50 A CB -1.844 17.140 19.000 -0.027 0.000 0.832 50 A HN 0.811 nan 8.150 nan 0.000 0.455 51 A N -0.485 122.249 122.820 -0.143 0.000 1.859 51 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 51 A C 2.180 179.660 177.584 -0.174 0.000 1.198 51 A CA 2.515 54.469 52.037 -0.138 0.000 0.629 51 A CB -0.617 18.334 19.000 -0.081 0.000 0.830 51 A HN 0.467 nan 8.150 nan 0.000 0.446 52 K N 0.246 120.546 120.400 -0.166 0.000 2.077 52 K HA -0.240 4.080 4.320 -0.000 0.000 0.213 52 K C 1.645 178.118 176.600 -0.212 0.000 1.051 52 K CA 2.312 58.502 56.287 -0.162 0.000 0.929 52 K CB -0.651 31.765 32.500 -0.140 0.000 0.715 52 K HN 0.603 nan 8.250 nan 0.000 0.451 53 N N 0.284 118.791 118.700 -0.320 0.000 2.135 53 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 53 N C 2.019 177.352 175.510 -0.295 0.000 1.027 53 N CA 1.210 54.075 53.050 -0.309 0.000 0.849 53 N CB -0.335 37.903 38.487 -0.415 0.000 1.002 53 N HN -0.014 nan 8.380 nan 0.000 0.425 54 V N 1.667 121.370 119.914 -0.352 0.000 2.324 54 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 54 V C 2.510 178.309 176.094 -0.492 0.000 1.060 54 V CA 1.300 63.279 62.300 -0.534 0.000 1.042 54 V CB -0.461 31.047 31.823 -0.525 0.000 0.650 54 V HN 0.054 nan 8.190 nan 0.000 0.450 55 V N -0.667 119.093 119.914 -0.257 0.000 2.270 55 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 55 V C 2.519 178.578 176.094 -0.059 0.000 1.043 55 V CA 2.582 64.816 62.300 -0.110 0.000 1.014 55 V CB -1.070 30.710 31.823 -0.072 0.000 0.645 55 V HN 0.594 nan 8.190 nan 0.000 0.447 56 T N -0.131 114.370 114.554 -0.089 0.000 2.592 56 T HA -0.350 4.000 4.350 -0.000 0.000 0.267 56 T C 1.883 176.571 174.700 -0.020 0.000 1.060 56 T CA 2.338 64.404 62.100 -0.056 0.000 1.167 56 T CB -0.347 68.472 68.868 -0.082 0.000 0.863 56 T HN 0.593 nan 8.240 nan 0.000 0.431 57 Q N 0.082 119.853 119.800 -0.048 0.000 1.927 57 Q HA -0.081 4.259 4.340 -0.000 0.000 0.210 57 Q C 1.958 178.071 176.000 0.188 0.000 1.001 57 Q CA 1.411 57.233 55.803 0.032 0.000 0.862 57 Q CB -0.431 28.290 28.738 -0.029 0.000 0.934 57 Q HN 0.412 nan 8.270 nan 0.000 0.420 58 F N 0.236 120.165 119.950 -0.036 0.000 2.649 58 F HA -0.093 4.434 4.527 -0.000 0.000 0.293 58 F C 1.579 177.362 175.800 -0.029 0.000 1.210 58 F CA 0.239 58.221 58.000 -0.031 0.000 1.486 58 F CB -0.575 38.407 39.000 -0.031 0.000 1.121 58 F HN -0.052 nan 8.300 nan 0.000 0.616 59 V N -1.288 118.713 119.914 0.144 0.000 3.151 59 V HA -0.063 4.057 4.120 -0.000 0.000 0.241 59 V C 1.899 178.018 176.094 0.041 0.000 1.173 59 V CA 1.252 63.593 62.300 0.069 0.000 1.154 59 V CB 0.124 31.970 31.823 0.038 0.000 0.898 59 V HN 0.338 nan 8.190 nan 0.000 0.473 60 S N 0.694 116.419 115.700 0.042 0.000 2.607 60 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 60 S C 1.633 176.246 174.600 0.022 0.000 0.969 60 S CA 0.692 58.905 58.200 0.022 0.000 0.927 60 S CB -0.412 62.797 63.200 0.016 0.000 0.772 60 S HN 0.631 nan 8.310 nan 0.000 0.533 61 S N 1.557 117.278 115.700 0.036 0.000 2.894 61 S HA 0.194 4.664 4.470 -0.000 0.000 0.231 61 S C 1.013 175.604 174.600 -0.014 0.000 0.971 61 S CA 0.501 58.708 58.200 0.013 0.000 1.005 61 S CB -0.983 62.218 63.200 0.001 0.000 0.799 61 S HN 0.875 nan 8.310 nan 0.000 0.527 62 M N -2.760 116.834 119.600 -0.009 0.000 1.538 62 M HA 0.329 4.809 4.480 -0.000 0.000 0.174 62 M C 0.531 176.822 176.300 -0.016 0.000 1.189 62 M CA -0.199 55.090 55.300 -0.018 0.000 0.763 62 M CB -0.166 32.422 32.600 -0.021 0.000 1.633 62 M HN 0.048 nan 8.290 nan 0.000 0.618 63 S N 2.271 117.964 115.700 -0.011 0.000 3.074 63 S HA 0.358 4.827 4.470 -0.000 0.000 0.359 63 S C 0.740 175.330 174.600 -0.016 0.000 1.207 63 S CA 0.937 59.130 58.200 -0.013 0.000 1.061 63 S CB -0.720 62.475 63.200 -0.008 0.000 0.769 63 S HN 1.220 nan 8.310 nan 0.000 0.512 64 A N 4.714 127.521 122.820 -0.022 0.000 6.219 64 A HA -0.107 4.213 4.320 -0.000 0.000 0.263 64 A C 0.774 178.344 177.584 -0.024 0.000 2.100 64 A CA 0.697 52.719 52.037 -0.025 0.000 0.709 64 A CB -1.621 17.364 19.000 -0.024 0.000 1.081 64 A HN 1.603 nan 8.150 nan 0.000 0.372 65 S N -1.560 114.125 115.700 -0.025 0.000 3.029 65 S HA 0.576 5.046 4.470 -0.000 0.000 0.244 65 S C 0.722 175.309 174.600 -0.021 0.000 0.814 65 S CA 1.058 59.244 58.200 -0.023 0.000 1.148 65 S CB 0.142 63.327 63.200 -0.026 0.000 1.253 65 S HN 2.625 nan 8.310 nan 0.000 0.555 66 A N 1.451 124.259 122.820 -0.020 0.000 2.822 66 A HA -0.227 4.093 4.320 -0.000 0.000 0.279 66 A C -0.003 177.569 177.584 -0.021 0.000 1.356 66 A CA 1.760 53.786 52.037 -0.018 0.000 0.961 66 A CB -1.236 17.756 19.000 -0.013 0.000 0.977 66 A HN 0.517 nan 8.150 nan 0.000 0.650 67 D N 0.045 120.430 120.400 -0.025 0.000 2.456 67 D HA 0.480 5.120 4.640 -0.000 0.000 0.287 67 D C -0.724 175.556 176.300 -0.034 0.000 1.186 67 D CA 0.081 54.065 54.000 -0.027 0.000 0.916 67 D CB 1.096 41.880 40.800 -0.026 0.000 1.029 67 D HN 0.148 nan 8.370 nan 0.000 0.498 68 V N 2.137 122.029 119.914 -0.036 0.000 2.628 68 V HA 0.488 4.607 4.120 -0.000 0.000 0.306 68 V C 0.721 176.786 176.094 -0.048 0.000 1.045 68 V CA -0.663 61.609 62.300 -0.046 0.000 0.905 68 V CB 2.503 34.300 31.823 -0.045 0.000 0.997 68 V HN 0.219 nan 8.190 nan 0.000 0.436 69 L N 2.546 123.733 121.223 -0.061 0.000 2.935 69 L HA 1.016 5.356 4.340 -0.000 0.000 0.214 69 L C 0.167 176.995 176.870 -0.070 0.000 1.574 69 L CA -0.711 54.092 54.840 -0.061 0.000 1.628 69 L CB 0.861 42.880 42.059 -0.068 0.000 2.455 69 L HN 0.785 nan 8.230 nan 0.000 0.578 70 A N -0.263 122.512 122.820 -0.076 0.000 2.599 70 A HA 0.559 4.879 4.320 -0.000 0.000 0.306 70 A C -0.741 176.807 177.584 -0.061 0.000 1.014 70 A CA -0.386 51.605 52.037 -0.077 0.000 0.784 70 A CB 1.048 20.019 19.000 -0.049 0.000 1.229 70 A HN 0.624 nan 8.150 nan 0.000 0.398 71 M N 1.228 120.791 119.600 -0.063 0.000 2.914 71 M HA 0.056 4.536 4.480 -0.000 0.000 0.482 71 M C 1.293 177.663 176.300 0.116 0.000 1.307 71 M CA 0.520 55.823 55.300 0.005 0.000 0.894 71 M CB 0.560 33.142 32.600 -0.030 0.000 1.929 71 M HN 0.960 nan 8.290 nan 0.000 0.649 72 S N 1.634 117.380 115.700 0.076 0.000 2.497 72 S HA -0.193 4.277 4.470 -0.000 0.000 0.275 72 S C 0.377 175.189 174.600 0.354 0.000 1.108 72 S CA 1.717 60.045 58.200 0.213 0.000 1.042 72 S CB -0.195 63.068 63.200 0.105 0.000 0.819 72 S HN 0.458 nan 8.310 nan 0.000 0.487 73 K N 0.323 120.867 120.400 0.240 0.000 2.221 73 K HA 0.710 5.030 4.320 -0.000 0.000 0.258 73 K C -0.535 176.114 176.600 0.081 0.000 0.944 73 K CA -0.393 55.969 56.287 0.124 0.000 0.823 73 K CB 2.250 34.777 32.500 0.046 0.000 1.113 73 K HN 0.292 nan 8.250 nan 0.000 0.431 74 I N 0.626 121.134 120.570 -0.103 0.000 2.692 74 I HA 0.258 4.427 4.170 -0.000 0.000 0.293 74 I C -1.447 174.500 176.117 -0.282 0.000 1.200 74 I CA -0.477 60.692 61.300 -0.217 0.000 1.036 74 I CB 1.950 39.672 38.000 -0.463 0.000 1.258 74 I HN 0.645 nan 8.210 nan 0.000 0.421 75 E N 7.471 127.534 120.200 -0.229 0.000 2.191 75 E HA 0.616 4.966 4.350 -0.000 0.000 0.278 75 E C -1.231 175.191 176.600 -0.296 0.000 0.972 75 E CA -0.658 55.606 56.400 -0.226 0.000 0.804 75 E CB 2.647 32.266 29.700 -0.135 0.000 1.110 75 E HN 0.459 nan 8.360 nan 0.000 0.394 76 I N 2.325 122.693 120.570 -0.335 0.000 2.569 76 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 76 I C -0.398 175.568 176.117 -0.252 0.000 1.088 76 I CA -0.822 60.255 61.300 -0.371 0.000 1.047 76 I CB 2.029 39.637 38.000 -0.653 0.000 1.237 76 I HN 0.309 nan 8.210 nan 0.000 0.421 77 K N 6.405 126.718 120.400 -0.146 0.000 2.315 77 K HA 0.292 4.612 4.320 -0.000 0.000 0.291 77 K C 0.671 177.195 176.600 -0.127 0.000 1.074 77 K CA -0.242 55.985 56.287 -0.100 0.000 0.936 77 K CB 0.540 33.024 32.500 -0.028 0.000 1.049 77 K HN 0.707 nan 8.250 nan 0.000 0.471 78 L N 2.749 123.828 121.223 -0.240 0.000 2.263 78 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 78 L C 1.716 178.557 176.870 -0.048 0.000 1.111 78 L CA 1.206 55.793 54.840 -0.422 0.000 0.773 78 L CB -0.295 41.382 42.059 -0.636 0.000 0.906 78 L HN 0.691 nan 8.230 nan 0.000 0.439 79 S N -1.652 114.071 115.700 0.038 0.000 2.561 79 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 79 S C 1.222 175.902 174.600 0.134 0.000 0.977 79 S CA 0.401 58.676 58.200 0.125 0.000 0.926 79 S CB -0.174 63.079 63.200 0.088 0.000 0.769 79 S HN 0.393 nan 8.310 nan 0.000 0.533 80 D N 1.941 122.406 120.400 0.108 0.000 2.269 80 D HA 0.070 4.710 4.640 -0.000 0.000 0.208 80 D C 0.349 176.746 176.300 0.162 0.000 0.963 80 D CA 0.697 54.768 54.000 0.120 0.000 0.864 80 D CB -0.099 40.782 40.800 0.134 0.000 0.936 80 D HN 0.474 nan 8.370 nan 0.000 0.505 81 I N 2.651 123.362 120.570 0.235 0.000 2.442 81 I HA 0.207 4.377 4.170 -0.000 0.000 0.279 81 I C -2.282 174.135 176.117 0.500 0.000 1.081 81 I CA -1.961 59.543 61.300 0.341 0.000 1.197 81 I CB 1.271 39.527 38.000 0.427 0.000 1.394 81 I HN -0.281 nan 8.210 nan 0.000 0.488 82 P HA 0.032 nan 4.420 nan 0.000 0.271 82 P C -0.122 177.269 177.300 0.151 0.000 1.233 82 P CA -0.210 63.071 63.100 0.303 0.000 0.789 82 P CB 0.794 32.568 31.700 0.124 0.000 0.951 83 E N -0.318 119.695 120.200 -0.311 0.000 2.415 83 E HA 0.209 4.559 4.350 -0.000 0.000 0.263 83 E C 1.156 177.588 176.600 -0.281 0.000 0.995 83 E CA 1.083 57.059 56.400 -0.708 0.000 0.915 83 E CB -0.239 29.004 29.700 -0.763 0.000 0.951 83 E HN 0.796 nan 8.360 nan 0.000 0.449 84 G N 3.476 112.139 108.800 -0.228 0.000 2.254 84 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 84 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 84 G C 0.301 175.159 174.900 -0.070 0.000 1.003 84 G CA 0.227 45.250 45.100 -0.128 0.000 0.622 84 G HN 0.471 nan 8.290 nan 0.000 0.507 85 K N 0.693 121.081 120.400 -0.021 0.000 2.166 85 K HA 0.545 4.865 4.320 -0.000 0.000 0.245 85 K C -0.943 175.690 176.600 0.056 0.000 0.967 85 K CA -0.491 55.800 56.287 0.006 0.000 0.863 85 K CB 1.253 33.765 32.500 0.021 0.000 1.107 85 K HN 0.233 nan 8.250 nan 0.000 0.436 86 N N 2.527 121.234 118.700 0.013 0.000 2.372 86 N HA 0.266 5.005 4.740 -0.000 0.000 0.285 86 N C -1.221 174.301 175.510 0.020 0.000 1.008 86 N CA -0.611 52.457 53.050 0.029 0.000 0.880 86 N CB 1.073 39.512 38.487 -0.080 0.000 1.239 86 N HN 0.460 nan 8.380 nan 0.000 0.484 87 M N 3.921 123.560 119.600 0.064 0.000 2.363 87 M HA 0.705 5.184 4.480 -0.000 0.000 0.343 87 M C -1.221 175.028 176.300 -0.087 0.000 1.165 87 M CA -0.503 54.742 55.300 -0.092 0.000 1.046 87 M CB 1.627 34.103 32.600 -0.207 0.000 1.648 87 M HN 0.629 nan 8.290 nan 0.000 0.452 88 A N 4.709 127.428 122.820 -0.169 0.000 2.288 88 A HA 0.784 5.104 4.320 -0.000 0.000 0.320 88 A C -1.485 175.929 177.584 -0.283 0.000 1.217 88 A CA -0.459 51.594 52.037 0.028 0.000 0.840 88 A CB 0.128 19.248 19.000 0.200 0.000 1.179 88 A HN 0.781 nan 8.150 nan 0.000 0.504 89 F N 0.743 120.744 119.950 0.085 0.000 2.556 89 F HA 0.500 5.027 4.527 -0.000 0.000 0.327 89 F C 0.653 176.492 175.800 0.066 0.000 1.059 89 F CA -0.683 57.344 58.000 0.045 0.000 0.953 89 F CB 1.871 40.862 39.000 -0.015 0.000 1.227 89 F HN 0.464 nan 8.300 nan 0.000 0.478 90 K N 1.401 121.970 120.400 0.281 0.000 2.276 90 K HA 0.265 4.585 4.320 -0.000 0.000 0.285 90 K C -1.839 174.950 176.600 0.316 0.000 1.062 90 K CA -0.260 56.151 56.287 0.207 0.000 0.918 90 K CB 0.714 33.298 32.500 0.140 0.000 1.055 90 K HN 0.655 nan 8.250 nan 0.000 0.477 91 W N 4.634 125.941 121.300 0.011 0.000 3.827 91 W HA 0.222 4.882 4.660 -0.000 0.000 0.307 91 W C -0.690 175.809 176.519 -0.033 0.000 1.204 91 W CA -0.627 56.711 57.345 -0.012 0.000 1.250 91 W CB 0.814 30.264 29.460 -0.017 0.000 1.281 91 W HN 0.713 nan 8.180 nan 0.000 0.494 92 R N 3.979 124.199 120.500 -0.467 0.000 3.502 92 R HA -0.207 4.133 4.340 -0.000 0.000 0.266 92 R C 1.100 177.208 176.300 -0.319 0.000 1.077 92 R CA 1.658 57.422 56.100 -0.559 0.000 0.718 92 R CB -1.697 27.952 30.300 -1.085 0.000 1.120 92 R HN 1.627 nan 8.270 nan 0.000 0.457 93 G N -1.063 107.632 108.800 -0.174 0.000 2.179 93 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.260 93 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.260 93 G C -0.031 174.807 174.900 -0.104 0.000 0.977 93 G CA 0.914 45.941 45.100 -0.121 0.000 0.641 93 G HN 0.306 nan 8.290 nan 0.000 0.533 94 K N -0.105 120.231 120.400 -0.107 0.000 2.532 94 K HA 0.477 4.797 4.320 -0.000 0.000 0.265 94 K C -2.921 173.649 176.600 -0.049 0.000 0.948 94 K CA -1.873 54.359 56.287 -0.090 0.000 0.842 94 K CB 2.268 34.698 32.500 -0.117 0.000 1.392 94 K HN -0.052 nan 8.250 nan 0.000 0.436 95 P HA 0.109 nan 4.420 nan 0.000 0.270 95 P C -0.847 176.380 177.300 -0.121 0.000 1.227 95 P CA -0.471 62.557 63.100 -0.120 0.000 0.788 95 P CB 0.411 31.954 31.700 -0.262 0.000 0.926 96 L N 2.154 123.356 121.223 -0.034 0.000 2.438 96 L HA 0.559 4.899 4.340 -0.000 0.000 0.270 96 L C -1.646 175.303 176.870 0.131 0.000 0.972 96 L CA -0.545 54.319 54.840 0.040 0.000 0.831 96 L CB 0.745 42.915 42.059 0.185 0.000 1.273 96 L HN 0.063 nan 8.230 nan 0.000 0.405 97 F N 4.442 124.451 119.950 0.098 0.000 2.399 97 F HA 0.740 5.267 4.527 -0.000 0.000 0.334 97 F C 0.053 175.921 175.800 0.113 0.000 1.097 97 F CA -1.043 57.026 58.000 0.116 0.000 1.076 97 F CB 2.000 41.032 39.000 0.054 0.000 1.162 97 F HN 0.144 nan 8.300 nan 0.000 0.495 98 V N 3.822 123.979 119.914 0.405 0.000 2.559 98 V HA 0.417 4.537 4.120 -0.000 0.000 0.289 98 V C -0.552 175.739 176.094 0.329 0.000 1.036 98 V CA -0.853 61.602 62.300 0.260 0.000 0.887 98 V CB 1.863 33.814 31.823 0.214 0.000 1.022 98 V HN 0.730 nan 8.190 nan 0.000 0.442 99 R N 2.292 123.005 120.500 0.354 0.000 2.599 99 R HA 0.532 4.872 4.340 -0.000 0.000 0.295 99 R C -0.808 175.787 176.300 0.491 0.000 0.963 99 R CA -0.716 55.600 56.100 0.360 0.000 0.883 99 R CB 1.524 31.948 30.300 0.205 0.000 1.171 99 R HN 0.891 nan 8.270 nan 0.000 0.450 100 H N 4.008 123.222 119.070 0.241 0.000 2.705 100 H HA 0.263 4.819 4.556 -0.000 0.000 0.291 100 H C -0.463 174.740 175.328 -0.208 0.000 1.085 100 H CA -0.578 55.321 56.048 -0.249 0.000 1.357 100 H CB 0.589 30.214 29.762 -0.229 0.000 1.419 100 H HN 0.306 nan 8.280 nan 0.000 0.462 101 R N 2.617 123.075 120.500 -0.071 0.000 2.404 101 R HA 0.144 4.483 4.340 -0.000 0.000 0.291 101 R C 0.277 176.465 176.300 -0.188 0.000 1.025 101 R CA -0.536 55.502 56.100 -0.104 0.000 0.991 101 R CB 1.373 31.645 30.300 -0.048 0.000 1.053 101 R HN 0.667 nan 8.270 nan 0.000 0.479 102 T N -1.467 112.985 114.554 -0.170 0.000 2.788 102 T HA 0.095 4.444 4.350 -0.000 0.000 0.280 102 T C 1.271 175.899 174.700 -0.120 0.000 0.984 102 T CA -0.706 61.289 62.100 -0.175 0.000 0.972 102 T CB 1.185 69.966 68.868 -0.145 0.000 1.039 102 T HN 0.534 nan 8.240 nan 0.000 0.530 103 K N 0.439 120.775 120.400 -0.108 0.000 2.009 103 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 103 K C 2.301 178.867 176.600 -0.058 0.000 1.049 103 K CA 1.751 57.993 56.287 -0.075 0.000 0.929 103 K CB -0.344 32.116 32.500 -0.067 0.000 0.714 103 K HN 0.741 nan 8.250 nan 0.000 0.440 104 K N 0.984 121.347 120.400 -0.061 0.000 2.032 104 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 104 K C 1.768 178.342 176.600 -0.044 0.000 1.048 104 K CA 1.958 58.215 56.287 -0.050 0.000 0.927 104 K CB -0.075 32.392 32.500 -0.055 0.000 0.712 104 K HN 0.235 nan 8.250 nan 0.000 0.441 105 E N 0.541 120.710 120.200 -0.053 0.000 2.017 105 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 105 E C 2.133 178.718 176.600 -0.025 0.000 0.997 105 E CA 1.818 58.194 56.400 -0.041 0.000 0.804 105 E CB -0.186 29.482 29.700 -0.054 0.000 0.757 105 E HN 0.341 nan 8.360 nan 0.000 0.448 106 I N 1.605 122.157 120.570 -0.030 0.000 2.248 106 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 106 I C 1.804 177.917 176.117 -0.007 0.000 1.107 106 I CA 1.040 62.331 61.300 -0.016 0.000 1.373 106 I CB -0.331 37.655 38.000 -0.022 0.000 1.055 106 I HN 0.077 nan 8.210 nan 0.000 0.418 107 D N 0.307 120.701 120.400 -0.011 0.000 2.084 107 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 107 D C 2.138 178.440 176.300 0.005 0.000 0.985 107 D CA 1.211 55.211 54.000 -0.000 0.000 0.826 107 D CB -0.311 40.483 40.800 -0.010 0.000 0.978 107 D HN 0.376 nan 8.370 nan 0.000 0.456 108 Q N 0.305 120.102 119.800 -0.005 0.000 2.124 108 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 108 Q C 1.652 177.658 176.000 0.011 0.000 0.977 108 Q CA 1.104 56.906 55.803 -0.001 0.000 0.850 108 Q CB 0.207 28.937 28.738 -0.013 0.000 0.901 108 Q HN 0.075 nan 8.270 nan 0.000 0.429 109 E N -0.358 119.845 120.200 0.005 0.000 2.268 109 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 109 E C 1.520 178.080 176.600 -0.066 0.000 0.995 109 E CA 1.006 57.402 56.400 -0.007 0.000 0.836 109 E CB -0.015 29.683 29.700 -0.004 0.000 0.763 109 E HN 0.489 nan 8.360 nan 0.000 0.491 110 A N 0.762 123.563 122.820 -0.033 0.000 2.030 110 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 110 A C 2.191 179.858 177.584 0.139 0.000 1.164 110 A CA 0.864 52.907 52.037 0.010 0.000 0.697 110 A CB -0.018 19.052 19.000 0.117 0.000 0.827 110 A HN 0.183 nan 8.150 nan 0.000 0.457 111 A N -0.184 122.682 122.820 0.076 0.000 2.239 111 A HA 0.362 4.682 4.320 -0.000 0.000 0.209 111 A C 0.752 178.379 177.584 0.073 0.000 1.171 111 A CA 0.197 52.277 52.037 0.071 0.000 0.768 111 A CB -0.679 18.342 19.000 0.036 0.000 0.790 111 A HN 0.223 nan 8.150 nan 0.000 0.478 112 V N 1.541 121.502 119.914 0.078 0.000 2.585 112 V HA 0.000 4.120 4.120 -0.000 0.000 0.296 112 V C 0.811 176.970 176.094 0.108 0.000 1.035 112 V CA -0.290 62.062 62.300 0.087 0.000 1.084 112 V CB 0.893 32.764 31.823 0.081 0.000 0.953 112 V HN 0.439 nan 8.190 nan 0.000 0.483 113 E N 3.919 124.174 120.200 0.091 0.000 1.833 113 E HA 0.030 4.380 4.350 -0.000 0.000 0.258 113 E C 0.949 177.603 176.600 0.090 0.000 1.257 113 E CA -0.029 56.420 56.400 0.082 0.000 1.003 113 E CB 0.808 30.547 29.700 0.065 0.000 1.068 113 E HN 0.606 nan 8.360 nan 0.000 0.422 114 V N 2.706 122.686 119.914 0.110 0.000 2.490 114 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 114 V C 2.369 178.510 176.094 0.078 0.000 1.061 114 V CA 2.101 64.467 62.300 0.111 0.000 1.064 114 V CB -0.507 31.410 31.823 0.157 0.000 0.670 114 V HN 0.573 nan 8.190 nan 0.000 0.461 115 S N -0.622 115.116 115.700 0.062 0.000 2.515 115 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 115 S C 1.608 176.234 174.600 0.042 0.000 0.987 115 S CA 0.756 58.983 58.200 0.046 0.000 0.936 115 S CB -0.217 63.005 63.200 0.036 0.000 0.766 115 S HN 0.664 nan 8.310 nan 0.000 0.528 116 Q N 0.299 120.128 119.800 0.048 0.000 2.247 116 Q HA 0.386 4.725 4.340 -0.000 0.000 0.204 116 Q C -0.098 175.929 176.000 0.045 0.000 0.872 116 Q CA -0.096 55.733 55.803 0.044 0.000 0.951 116 Q CB 0.304 29.071 28.738 0.048 0.000 1.099 116 Q HN 0.554 nan 8.270 nan 0.000 0.501 117 L N 0.812 122.064 121.223 0.048 0.000 2.395 117 L HA 0.179 4.519 4.340 -0.000 0.000 0.269 117 L C 1.824 178.709 176.870 0.025 0.000 1.133 117 L CA -0.025 54.839 54.840 0.040 0.000 0.812 117 L CB 0.784 42.875 42.059 0.053 0.000 1.125 117 L HN 0.047 nan 8.230 nan 0.000 0.452 118 R N 0.964 121.468 120.500 0.006 0.000 2.073 118 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 118 R C 0.039 176.348 176.300 0.015 0.000 1.134 118 R CA 1.421 57.521 56.100 -0.000 0.000 0.952 118 R CB 0.188 30.472 30.300 -0.027 0.000 0.850 118 R HN 0.605 nan 8.270 nan 0.000 0.433 119 D N 0.720 121.133 120.400 0.022 0.000 2.438 119 D HA 0.208 4.848 4.640 -0.000 0.000 0.257 119 D C -2.562 173.769 176.300 0.051 0.000 1.148 119 D CA -2.572 51.452 54.000 0.039 0.000 0.902 119 D CB 1.424 42.254 40.800 0.049 0.000 1.062 119 D HN 0.079 nan 8.370 nan 0.000 0.518 120 P HA 0.043 nan 4.420 nan 0.000 0.264 120 P C -0.762 176.584 177.300 0.077 0.000 1.229 120 P CA 0.141 63.279 63.100 0.063 0.000 0.780 120 P CB 0.503 32.236 31.700 0.054 0.000 0.808 121 Q N 1.474 121.330 119.800 0.095 0.000 2.378 121 Q HA 0.186 4.526 4.340 -0.000 0.000 0.262 121 Q C -0.886 175.198 176.000 0.140 0.000 0.978 121 Q CA -0.541 55.329 55.803 0.112 0.000 0.918 121 Q CB 2.100 30.897 28.738 0.098 0.000 1.415 121 Q HN 0.599 nan 8.270 nan 0.000 0.409 122 H N 2.029 121.139 119.070 0.067 0.000 2.548 122 H HA 0.004 4.560 4.556 -0.000 0.000 0.331 122 H C 0.509 175.887 175.328 0.084 0.000 1.093 122 H CA 0.357 56.447 56.048 0.070 0.000 1.367 122 H CB 1.433 31.230 29.762 0.058 0.000 1.455 122 H HN 0.846 nan 8.280 nan 0.000 0.519 123 D N 3.728 123.884 120.400 -0.406 0.000 2.170 123 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 123 D C 2.003 178.289 176.300 -0.023 0.000 1.004 123 D CA 1.515 55.404 54.000 -0.185 0.000 0.860 123 D CB 0.033 40.688 40.800 -0.241 0.000 0.931 123 D HN 0.638 nan 8.370 nan 0.000 0.448 124 L N -0.099 121.145 121.223 0.035 0.000 2.362 124 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 124 L C 1.970 178.941 176.870 0.169 0.000 1.134 124 L CA 1.159 56.104 54.840 0.176 0.000 0.807 124 L CB -0.501 41.731 42.059 0.288 0.000 0.927 124 L HN 0.314 nan 8.230 nan 0.000 0.447 125 E N -0.639 119.661 120.200 0.166 0.000 2.474 125 E HA -0.025 4.324 4.350 -0.000 0.000 0.195 125 E C 1.635 178.300 176.600 0.108 0.000 1.039 125 E CA -0.099 56.377 56.400 0.127 0.000 0.881 125 E CB 0.261 30.036 29.700 0.126 0.000 0.970 125 E HN 0.402 nan 8.360 nan 0.000 0.486 126 R N 0.704 121.278 120.500 0.124 0.000 2.373 126 R HA 0.174 4.514 4.340 -0.000 0.000 0.221 126 R C 0.329 176.746 176.300 0.194 0.000 0.893 126 R CA 0.343 56.525 56.100 0.137 0.000 1.049 126 R CB 1.339 31.721 30.300 0.137 0.000 1.119 126 R HN 0.109 nan 8.270 nan 0.000 0.535 127 V N -3.176 116.864 119.914 0.210 0.000 3.160 127 V HA 0.417 4.537 4.120 -0.000 0.000 0.310 127 V C 0.145 176.413 176.094 0.291 0.000 1.181 127 V CA -1.117 61.377 62.300 0.325 0.000 1.047 127 V CB 2.565 34.579 31.823 0.319 0.000 1.068 127 V HN -0.132 nan 8.190 nan 0.000 0.441 128 K N -0.262 120.397 120.400 0.432 0.000 2.216 128 K HA 0.336 4.656 4.320 -0.000 0.000 0.207 128 K C 0.302 177.148 176.600 0.410 0.000 1.041 128 K CA 0.261 56.796 56.287 0.412 0.000 0.966 128 K CB 0.282 33.094 32.500 0.521 0.000 0.955 128 K HN 0.502 nan 8.250 nan 0.000 0.468 129 K N 1.899 122.612 120.400 0.522 0.000 2.263 129 K HA 0.178 4.498 4.320 -0.000 0.000 0.272 129 K C -2.300 174.420 176.600 0.199 0.000 1.033 129 K CA -1.950 54.447 56.287 0.184 0.000 0.884 129 K CB 1.742 34.117 32.500 -0.208 0.000 1.107 129 K HN -0.206 nan 8.250 nan 0.000 0.460 130 P HA -0.225 nan 4.420 nan 0.000 0.220 130 P C 0.634 177.933 177.300 -0.001 0.000 1.144 130 P CA 1.116 64.257 63.100 0.068 0.000 0.800 130 P CB 0.255 31.981 31.700 0.043 0.000 0.772 131 E N -1.785 118.347 120.200 -0.113 0.000 2.474 131 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 131 E C -0.245 176.097 176.600 -0.431 0.000 1.041 131 E CA 0.164 56.389 56.400 -0.291 0.000 0.874 131 E CB -0.227 29.217 29.700 -0.427 0.000 0.914 131 E HN 0.343 nan 8.360 nan 0.000 0.498 132 W N 1.000 122.350 121.300 0.082 0.000 2.554 132 W HA 0.457 5.117 4.660 -0.000 0.000 0.324 132 W C -1.017 175.592 176.519 0.150 0.000 1.018 132 W CA -1.049 56.362 57.345 0.109 0.000 1.243 132 W CB 1.979 31.527 29.460 0.147 0.000 1.345 132 W HN -0.240 nan 8.180 nan 0.000 0.441 133 V N 6.540 126.680 119.914 0.377 0.000 2.448 133 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 133 V C -0.629 175.573 176.094 0.180 0.000 1.025 133 V CA -0.829 61.627 62.300 0.260 0.000 0.859 133 V CB 1.112 33.072 31.823 0.228 0.000 0.988 133 V HN 0.448 nan 8.190 nan 0.000 0.431 134 I N 7.569 128.168 120.570 0.048 0.000 2.436 134 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 134 I C -0.744 175.430 176.117 0.096 0.000 1.010 134 I CA -0.488 60.774 61.300 -0.064 0.000 1.098 134 I CB 1.765 39.411 38.000 -0.590 0.000 1.266 134 I HN 0.410 nan 8.210 nan 0.000 0.434 135 L N 5.629 126.951 121.223 0.165 0.000 2.376 135 L HA 0.552 4.892 4.340 -0.000 0.000 0.258 135 L C -0.762 176.136 176.870 0.046 0.000 1.013 135 L CA -0.972 53.961 54.840 0.155 0.000 0.822 135 L CB 2.647 44.832 42.059 0.211 0.000 1.388 135 L HN 0.380 nan 8.230 nan 0.000 0.413 136 I N 1.696 122.256 120.570 -0.016 0.000 2.322 136 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 136 I C 1.085 176.992 176.117 -0.351 0.000 1.060 136 I CA 0.320 61.557 61.300 -0.105 0.000 1.309 136 I CB 1.122 39.109 38.000 -0.022 0.000 1.415 136 I HN 0.798 nan 8.210 nan 0.000 0.492 137 G N 6.824 115.194 108.800 -0.718 0.000 3.324 137 G HA2 0.231 4.191 3.960 -0.000 0.000 0.232 137 G HA3 0.231 4.191 3.960 -0.000 0.000 0.232 137 G C 0.086 174.703 174.900 -0.472 0.000 1.213 137 G CA 0.018 44.481 45.100 -1.061 0.000 1.637 137 G HN 0.372 nan 8.290 nan 0.000 0.572 138 V N 0.208 119.940 119.914 -0.304 0.000 2.443 138 V HA 0.216 4.336 4.120 -0.000 0.000 0.293 138 V C 0.425 176.437 176.094 -0.137 0.000 1.021 138 V CA -1.566 60.627 62.300 -0.179 0.000 0.848 138 V CB 1.180 32.926 31.823 -0.128 0.000 0.998 138 V HN 0.298 nan 8.190 nan 0.000 0.424 139 C N 4.719 123.965 119.300 -0.090 0.000 2.642 139 C HA 0.187 4.647 4.460 -0.000 0.000 0.420 139 C C 2.254 177.290 174.990 0.077 0.000 1.349 139 C CA 0.809 59.832 59.018 0.009 0.000 1.821 139 C CB 0.504 28.304 27.740 0.099 0.000 2.637 139 C HN 1.112 nan 8.230 nan 0.000 0.605 140 T N 1.772 116.419 114.554 0.155 0.000 3.035 140 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 140 T C 1.621 176.399 174.700 0.130 0.000 1.109 140 T CA 1.709 63.883 62.100 0.123 0.000 1.119 140 T CB -0.574 68.379 68.868 0.142 0.000 0.900 140 T HN 0.935 nan 8.240 nan 0.000 0.503 141 H N 1.437 120.554 119.070 0.078 0.000 2.269 141 H HA 0.121 4.677 4.556 -0.000 0.000 0.299 141 H C 1.094 176.438 175.328 0.027 0.000 1.058 141 H CA 1.443 57.519 56.048 0.046 0.000 1.246 141 H CB -0.119 29.684 29.762 0.068 0.000 1.376 141 H HN 0.344 nan 8.280 nan 0.000 0.503 142 L N -0.254 120.874 121.223 -0.158 0.000 3.358 142 L HA 0.224 4.564 4.340 -0.000 0.000 0.301 142 L C 0.853 177.702 176.870 -0.036 0.000 1.276 142 L CA 0.444 55.164 54.840 -0.200 0.000 1.028 142 L CB 1.497 43.382 42.059 -0.291 0.000 1.421 142 L HN 0.753 nan 8.230 nan 0.000 0.604 143 G N -0.131 108.670 108.800 0.001 0.000 2.132 143 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.234 143 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.234 143 G C 0.288 175.180 174.900 -0.014 0.000 0.989 143 G CA 0.072 45.164 45.100 -0.013 0.000 0.676 143 G HN 0.355 nan 8.290 nan 0.000 0.522 144 c N -0.481 118.124 118.600 0.008 0.000 2.480 144 c HA 0.618 5.188 4.570 -0.000 0.000 0.358 144 c C 1.349 175.416 174.090 -0.038 0.000 1.309 144 c CA -0.647 55.672 56.329 -0.017 0.000 2.465 144 c CB 1.379 43.874 42.510 -0.024 0.000 2.379 144 c HN 0.384 nan 8.230 nan 0.000 0.642 145 V N 3.769 123.661 119.914 -0.036 0.000 2.408 145 V HA 0.215 4.335 4.120 -0.000 0.000 0.267 145 V C -1.984 174.119 176.094 0.014 0.000 1.047 145 V CA -0.824 61.456 62.300 -0.035 0.000 0.937 145 V CB 0.829 32.646 31.823 -0.010 0.000 0.999 145 V HN 0.778 nan 8.190 nan 0.000 0.472 146 P HA 0.250 nan 4.420 nan 0.000 0.271 146 P C -0.407 177.019 177.300 0.210 0.000 1.216 146 P CA -0.117 63.012 63.100 0.050 0.000 0.776 146 P CB 0.550 32.165 31.700 -0.142 0.000 0.881 147 I N 2.044 122.751 120.570 0.227 0.000 2.312 147 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 147 I C 0.713 177.012 176.117 0.304 0.000 1.031 147 I CA -0.509 60.938 61.300 0.244 0.000 1.293 147 I CB 0.853 38.978 38.000 0.208 0.000 1.403 147 I HN 0.344 nan 8.210 nan 0.000 0.484 148 A N 5.715 128.676 122.820 0.235 0.000 2.388 148 A HA 0.311 4.631 4.320 -0.000 0.000 0.257 148 A C 0.740 178.284 177.584 -0.067 0.000 1.095 148 A CA -0.186 51.867 52.037 0.027 0.000 0.791 148 A CB 0.101 19.044 19.000 -0.095 0.000 1.029 148 A HN 0.904 nan 8.150 nan 0.000 0.489 149 N N -1.383 117.210 118.700 -0.178 0.000 2.815 149 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 149 N C -0.289 175.204 175.510 -0.028 0.000 1.110 149 N CA 1.157 54.146 53.050 -0.101 0.000 0.699 149 N CB -1.447 36.997 38.487 -0.071 0.000 1.040 149 N HN 1.475 nan 8.380 nan 0.000 0.555 150 A N -1.016 121.812 122.820 0.012 0.000 2.606 150 A HA 0.919 5.239 4.320 -0.000 0.000 0.293 150 A C 0.526 178.179 177.584 0.115 0.000 1.082 150 A CA 0.335 52.407 52.037 0.058 0.000 0.685 150 A CB 1.663 20.735 19.000 0.120 0.000 1.284 150 A HN 1.211 nan 8.150 nan 0.000 0.408 151 G N 0.096 108.916 108.800 0.033 0.000 2.592 151 G HA2 0.111 4.070 3.960 -0.000 0.000 0.684 151 G HA3 0.111 4.070 3.960 -0.000 0.000 0.684 151 G C -0.540 174.507 174.900 0.245 0.000 1.291 151 G CA 0.139 45.343 45.100 0.172 0.000 0.891 151 G HN 0.757 nan 8.290 nan 0.000 0.544 152 D N -0.409 120.271 120.400 0.466 0.000 2.328 152 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 152 D C 0.881 177.316 176.300 0.224 0.000 1.072 152 D CA 0.575 54.713 54.000 0.230 0.000 0.850 152 D CB 0.064 40.893 40.800 0.049 0.000 0.922 152 D HN 0.218 nan 8.370 nan 0.000 0.516 153 F N -0.308 119.688 119.950 0.076 0.000 2.791 153 F HA 0.292 4.819 4.527 -0.000 0.000 0.316 153 F C 1.604 177.420 175.800 0.028 0.000 1.134 153 F CA -0.703 57.326 58.000 0.049 0.000 1.222 153 F CB 0.559 39.610 39.000 0.085 0.000 1.034 153 F HN -0.076 nan 8.300 nan 0.000 0.516 154 G N 0.683 109.563 108.800 0.134 0.000 2.269 154 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.277 154 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.277 154 G C 1.134 176.012 174.900 -0.037 0.000 1.008 154 G CA 0.663 45.777 45.100 0.024 0.000 0.774 154 G HN 0.702 nan 8.290 nan 0.000 0.511 155 G N -1.285 107.519 108.800 0.007 0.000 2.534 155 G HA2 0.572 4.532 3.960 -0.000 0.000 0.220 155 G HA3 0.572 4.532 3.960 -0.000 0.000 0.220 155 G C 0.067 174.632 174.900 -0.559 0.000 1.699 155 G CA 0.343 45.323 45.100 -0.200 0.000 0.769 155 G HN 0.504 nan 8.290 nan 0.000 0.632 156 Y N -2.507 117.922 120.300 0.214 0.000 2.705 156 Y HA 0.667 5.217 4.550 -0.000 0.000 0.332 156 Y C -1.570 174.539 175.900 0.349 0.000 1.221 156 Y CA -1.184 57.034 58.100 0.197 0.000 1.059 156 Y CB 1.985 40.499 38.460 0.089 0.000 1.298 156 Y HN 0.331 nan 8.280 nan 0.000 0.459 157 Y N 0.212 120.697 120.300 0.308 0.000 2.482 157 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 157 Y C -1.590 174.385 175.900 0.125 0.000 1.091 157 Y CA -1.662 56.525 58.100 0.146 0.000 1.027 157 Y CB 1.637 40.115 38.460 0.029 0.000 1.306 157 Y HN 0.881 nan 8.280 nan 0.000 0.446 158 C N 9.601 128.573 119.300 -0.547 0.000 2.239 158 C HA 0.465 4.925 4.460 -0.000 0.000 0.323 158 C C -1.349 173.191 174.990 -0.750 0.000 1.205 158 C CA -2.069 56.697 59.018 -0.420 0.000 1.584 158 C CB 0.249 27.904 27.740 -0.142 0.000 2.201 158 C HN 0.741 nan 8.230 nan 0.000 0.475 159 P HA -0.017 nan 4.420 nan 0.000 0.236 159 P C 1.280 178.433 177.300 -0.246 0.000 1.172 159 P CA 0.981 63.931 63.100 -0.250 0.000 0.759 159 P CB -0.073 31.611 31.700 -0.028 0.000 0.843 160 c N -1.239 117.164 118.600 -0.328 0.000 2.500 160 c HA -0.002 4.568 4.570 -0.000 0.000 0.279 160 c C 1.852 175.405 174.090 -0.894 0.000 1.288 160 c CA 1.012 57.010 56.329 -0.553 0.000 1.710 160 c CB -1.757 40.463 42.510 -0.484 0.000 2.052 160 c HN 0.404 nan 8.230 nan 0.000 0.488 161 H N -1.776 117.237 119.070 -0.094 0.000 3.297 161 H HA 0.350 4.906 4.556 -0.000 0.000 0.254 161 H C 1.073 176.302 175.328 -0.165 0.000 1.192 161 H CA 0.542 56.525 56.048 -0.108 0.000 1.058 161 H CB 0.045 29.724 29.762 -0.139 0.000 1.777 161 H HN 0.351 nan 8.280 nan 0.000 0.696 162 G N 1.343 109.999 108.800 -0.241 0.000 2.326 162 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.286 162 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.286 162 G C -0.292 174.468 174.900 -0.234 0.000 1.096 162 G CA 0.268 45.211 45.100 -0.262 0.000 1.003 162 G HN 0.294 nan 8.290 nan 0.000 0.503 163 S N 0.888 116.389 115.700 -0.332 0.000 2.475 163 S HA 0.509 4.979 4.470 -0.000 0.000 0.281 163 S C 0.171 174.664 174.600 -0.177 0.000 1.198 163 S CA -0.614 57.469 58.200 -0.195 0.000 1.063 163 S CB 0.607 63.742 63.200 -0.110 0.000 0.972 163 S HN 0.433 nan 8.310 nan 0.000 0.486 164 H N 2.602 121.604 119.070 -0.113 0.000 2.488 164 H HA 0.317 4.872 4.556 -0.000 0.000 0.322 164 H C -1.066 174.063 175.328 -0.331 0.000 1.078 164 H CA -0.101 55.926 56.048 -0.036 0.000 1.260 164 H CB 0.750 30.451 29.762 -0.101 0.000 1.425 164 H HN 0.526 nan 8.280 nan 0.000 0.471 165 Y N 1.417 121.798 120.300 0.134 0.000 2.487 165 Y HA 0.095 4.645 4.550 -0.000 0.000 0.337 165 Y C 0.523 176.536 175.900 0.188 0.000 1.076 165 Y CA -0.900 57.283 58.100 0.139 0.000 1.115 165 Y CB 1.270 39.901 38.460 0.285 0.000 1.235 165 Y HN 0.663 nan 8.280 nan 0.000 0.468 166 D N 0.017 120.613 120.400 0.328 0.000 2.437 166 D HA 0.399 5.039 4.640 -0.000 0.000 0.259 166 D C 0.715 177.157 176.300 0.238 0.000 1.118 166 D CA -0.571 53.601 54.000 0.286 0.000 1.017 166 D CB 0.820 41.774 40.800 0.257 0.000 1.120 166 D HN 0.551 nan 8.370 nan 0.000 0.541 167 A N -0.395 122.504 122.820 0.132 0.000 2.225 167 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 167 A C 1.879 179.555 177.584 0.153 0.000 1.164 167 A CA 1.431 53.512 52.037 0.072 0.000 0.710 167 A CB -0.827 18.185 19.000 0.020 0.000 0.780 167 A HN 0.427 nan 8.150 nan 0.000 0.473 168 S N -1.909 113.901 115.700 0.183 0.000 2.535 168 S HA 0.360 4.830 4.470 -0.000 0.000 0.214 168 S C 1.351 176.098 174.600 0.245 0.000 0.980 168 S CA 1.187 59.495 58.200 0.181 0.000 0.907 168 S CB -0.254 63.017 63.200 0.118 0.000 0.790 168 S HN 1.719 nan 8.310 nan 0.000 0.510 169 G N 1.480 110.484 108.800 0.340 0.000 2.159 169 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.256 169 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.256 169 G C 0.045 175.202 174.900 0.429 0.000 0.977 169 G CA 0.010 45.332 45.100 0.370 0.000 0.652 169 G HN 0.540 nan 8.290 nan 0.000 0.531 170 R N -0.392 120.311 120.500 0.339 0.000 2.490 170 R HA 0.541 4.881 4.340 -0.000 0.000 0.278 170 R C 0.330 176.714 176.300 0.139 0.000 1.069 170 R CA -0.752 55.491 56.100 0.238 0.000 1.080 170 R CB 0.972 31.352 30.300 0.134 0.000 1.030 170 R HN 0.251 nan 8.270 nan 0.000 0.491 171 I N 2.471 123.005 120.570 -0.060 0.000 2.441 171 I HA 0.054 4.223 4.170 -0.000 0.000 0.287 171 I C 0.587 176.507 176.117 -0.328 0.000 1.049 171 I CA 0.233 61.242 61.300 -0.484 0.000 1.381 171 I CB 0.658 38.420 38.000 -0.396 0.000 1.409 171 I HN 0.581 nan 8.210 nan 0.000 0.523 172 R N 5.420 125.631 120.500 -0.482 0.000 2.191 172 R HA 0.303 4.643 4.340 -0.000 0.000 0.187 172 R C 0.161 176.223 176.300 -0.397 0.000 1.078 172 R CA 0.183 55.995 56.100 -0.480 0.000 1.139 172 R CB -0.299 29.365 30.300 -1.060 0.000 1.120 172 R HN 0.545 nan 8.270 nan 0.000 0.536 173 K N -0.024 120.102 120.400 -0.457 0.000 2.340 173 K HA 0.471 4.791 4.320 -0.000 0.000 0.244 173 K C -0.397 176.178 176.600 -0.042 0.000 0.973 173 K CA 0.148 56.329 56.287 -0.177 0.000 0.828 173 K CB 2.044 34.443 32.500 -0.168 0.000 1.226 173 K HN 0.279 nan 8.250 nan 0.000 0.437 174 G N 2.108 110.920 108.800 0.020 0.000 2.526 174 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.250 174 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.250 174 G C -2.429 172.418 174.900 -0.089 0.000 1.289 174 G CA -0.405 44.692 45.100 -0.005 0.000 0.947 174 G HN 0.482 nan 8.290 nan 0.000 0.517 175 P HA 0.413 nan 4.420 nan 0.000 0.234 175 P C 1.136 178.357 177.300 -0.132 0.000 1.175 175 P CA 1.195 64.176 63.100 -0.198 0.000 0.801 175 P CB 0.090 31.550 31.700 -0.398 0.000 0.891 176 A N 2.192 124.946 122.820 -0.110 0.000 2.609 176 A HA 0.089 4.409 4.320 -0.000 0.000 0.232 176 A C -1.119 176.476 177.584 0.019 0.000 1.041 176 A CA -0.137 51.923 52.037 0.039 0.000 0.753 176 A CB -0.455 18.562 19.000 0.029 0.000 0.966 176 A HN 0.134 nan 8.150 nan 0.000 0.510 177 P HA 0.175 nan 4.420 nan 0.000 0.221 177 P C -0.038 177.285 177.300 0.038 0.000 1.152 177 P CA 0.705 63.832 63.100 0.045 0.000 0.851 177 P CB 0.138 31.872 31.700 0.057 0.000 0.833 178 L N -1.340 119.922 121.223 0.064 0.000 2.303 178 L HA 0.491 4.831 4.340 -0.000 0.000 0.256 178 L C 0.012 176.953 176.870 0.118 0.000 1.034 178 L CA -1.335 53.547 54.840 0.070 0.000 0.832 178 L CB 0.852 42.950 42.059 0.066 0.000 1.403 178 L HN -0.269 nan 8.230 nan 0.000 0.419 179 N N 0.655 119.430 118.700 0.125 0.000 2.467 179 N HA 0.354 5.093 4.740 -0.000 0.000 0.262 179 N C -0.321 175.315 175.510 0.210 0.000 1.234 179 N CA -0.417 52.753 53.050 0.201 0.000 0.952 179 N CB 0.848 39.433 38.487 0.162 0.000 1.158 179 N HN 0.431 nan 8.380 nan 0.000 0.463 180 L N 0.752 122.131 121.223 0.259 0.000 2.573 180 L HA -0.093 4.246 4.340 -0.000 0.000 0.290 180 L C 1.253 178.176 176.870 0.088 0.000 1.247 180 L CA 0.500 55.397 54.840 0.095 0.000 0.876 180 L CB 0.156 42.193 42.059 -0.037 0.000 1.123 180 L HN 0.484 nan 8.230 nan 0.000 0.505 181 E N 1.881 122.111 120.200 0.051 0.000 2.376 181 E HA 0.151 4.501 4.350 -0.000 0.000 0.266 181 E C -1.114 175.546 176.600 0.100 0.000 1.009 181 E CA -0.480 55.960 56.400 0.066 0.000 0.902 181 E CB 0.921 30.646 29.700 0.041 0.000 0.972 181 E HN 0.272 nan 8.360 nan 0.000 0.439 182 V N 8.215 128.203 119.914 0.124 0.000 2.350 182 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 182 V C -1.603 174.602 176.094 0.185 0.000 1.028 182 V CA -1.397 61.010 62.300 0.179 0.000 0.860 182 V CB 0.817 32.749 31.823 0.182 0.000 0.990 182 V HN 0.773 nan 8.190 nan 0.000 0.453 183 P HA 0.165 nan 4.420 nan 0.000 0.275 183 P C -0.238 177.199 177.300 0.228 0.000 1.266 183 P CA -0.300 62.967 63.100 0.280 0.000 0.793 183 P CB 0.860 32.778 31.700 0.362 0.000 1.074 184 S N 0.396 116.191 115.700 0.158 0.000 2.513 184 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 184 S C -0.895 173.724 174.600 0.032 0.000 1.254 184 S CA -0.333 57.867 58.200 0.001 0.000 1.053 184 S CB -0.892 62.319 63.200 0.018 0.000 0.958 184 S HN 0.453 nan 8.310 nan 0.000 0.491 185 Y N 1.105 121.330 120.300 -0.125 0.000 2.713 185 Y HA 0.723 5.273 4.550 -0.000 0.000 0.335 185 Y C -1.352 174.356 175.900 -0.319 0.000 1.222 185 Y CA -1.255 56.703 58.100 -0.237 0.000 1.061 185 Y CB 0.738 39.009 38.460 -0.314 0.000 1.314 185 Y HN 0.634 nan 8.280 nan 0.000 0.453 186 E N 1.064 121.164 120.200 -0.167 0.000 2.380 186 E HA 0.400 4.750 4.350 -0.000 0.000 0.281 186 E C -2.133 174.254 176.600 -0.355 0.000 0.999 186 E CA -0.900 55.308 56.400 -0.320 0.000 0.800 186 E CB 2.039 31.646 29.700 -0.154 0.000 1.228 186 E HN 0.439 nan 8.360 nan 0.000 0.436 187 F N 1.485 121.458 119.950 0.039 0.000 2.421 187 F HA 0.216 4.743 4.527 -0.000 0.000 0.358 187 F C 1.733 177.521 175.800 -0.021 0.000 1.115 187 F CA -0.320 57.668 58.000 -0.020 0.000 1.160 187 F CB 1.270 40.271 39.000 0.001 0.000 1.123 187 F HN 0.566 nan 8.300 nan 0.000 0.508 188 T N -1.986 112.626 114.554 0.096 0.000 3.129 188 T HA 0.282 4.632 4.350 -0.000 0.000 0.251 188 T C 0.485 175.216 174.700 0.052 0.000 1.117 188 T CA 0.502 62.632 62.100 0.050 0.000 1.034 188 T CB -0.372 68.498 68.868 0.003 0.000 0.968 188 T HN 0.635 nan 8.240 nan 0.000 0.526 189 S N 0.564 116.307 115.700 0.071 0.000 2.655 189 S HA 0.221 4.691 4.470 -0.000 0.000 0.273 189 S C -0.226 174.397 174.600 0.039 0.000 1.177 189 S CA -0.160 58.066 58.200 0.044 0.000 0.918 189 S CB 0.420 63.632 63.200 0.020 0.000 1.217 189 S HN 0.132 nan 8.310 nan 0.000 0.492 190 D N 1.589 122.002 120.400 0.023 0.000 2.097 190 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 190 D C 1.007 177.320 176.300 0.022 0.000 0.989 190 D CA 2.030 56.042 54.000 0.020 0.000 0.827 190 D CB -0.637 40.176 40.800 0.023 0.000 0.966 190 D HN 0.777 nan 8.370 nan 0.000 0.456 191 D N -1.403 119.000 120.400 0.005 0.000 2.469 191 D HA -0.003 4.637 4.640 -0.000 0.000 0.215 191 D C 0.207 176.459 176.300 -0.081 0.000 1.154 191 D CA -0.390 53.598 54.000 -0.020 0.000 0.832 191 D CB 0.156 40.959 40.800 0.004 0.000 1.008 191 D HN 0.020 nan 8.370 nan 0.000 0.506 192 M N 1.572 121.140 119.600 -0.055 0.000 2.363 192 M HA 0.415 4.895 4.480 -0.000 0.000 0.343 192 M C -0.760 175.501 176.300 -0.064 0.000 1.165 192 M CA -0.970 54.285 55.300 -0.075 0.000 1.046 192 M CB 2.103 34.677 32.600 -0.042 0.000 1.648 192 M HN -0.095 nan 8.290 nan 0.000 0.452 193 V N 5.524 125.343 119.914 -0.158 0.000 2.851 193 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 193 V C -1.638 174.288 176.094 -0.280 0.000 1.129 193 V CA -0.554 61.621 62.300 -0.208 0.000 0.932 193 V CB 2.573 34.204 31.823 -0.320 0.000 1.024 193 V HN 0.798 nan 8.190 nan 0.000 0.426 194 I N 6.306 126.714 120.570 -0.270 0.000 2.466 194 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 194 I C -0.665 175.300 176.117 -0.252 0.000 1.026 194 I CA -0.912 60.237 61.300 -0.252 0.000 1.078 194 I CB 2.171 40.077 38.000 -0.156 0.000 1.249 194 I HN 0.322 nan 8.210 nan 0.000 0.429 195 V N 5.354 125.056 119.914 -0.353 0.000 2.427 195 V HA 0.918 5.037 4.120 -0.000 0.000 0.286 195 V C 0.585 176.585 176.094 -0.157 0.000 1.034 195 V CA -0.033 62.058 62.300 -0.348 0.000 0.893 195 V CB 0.860 32.206 31.823 -0.795 0.000 0.982 195 V HN 1.092 nan 8.190 nan 0.000 0.452 196 G N 0.000 108.832 108.800 0.053 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.218 45.100 0.196 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925