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 1be3_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS 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 0.000 174.650 174.600 0.084 0.000 1.055 1 S CA 0.000 58.241 58.200 0.068 0.000 1.107 1 S CB 0.000 63.248 63.200 0.081 0.000 0.593 2 H N 1.931 121.004 119.070 0.005 0.000 2.559 2 H HA 0.121 4.677 4.556 0.000 0.000 0.273 2 H C 1.469 176.801 175.328 0.007 0.000 1.000 2 H CA 1.790 57.841 56.048 0.006 0.000 1.195 2 H CB -0.992 28.773 29.762 0.006 0.000 1.368 2 H HN 0.506 nan 8.280 nan 0.000 0.592 3 T N -1.581 112.724 114.554 -0.415 0.000 3.043 3 T HA -0.101 4.249 4.350 0.000 0.000 0.263 3 T C 1.325 175.944 174.700 -0.135 0.000 1.094 3 T CA 0.795 62.698 62.100 -0.328 0.000 1.127 3 T CB -0.290 68.404 68.868 -0.289 0.000 0.905 3 T HN 0.280 nan 8.240 nan 0.000 0.490 4 D N 1.599 121.955 120.400 -0.074 0.000 2.348 4 D HA 0.097 4.737 4.640 0.000 0.000 0.248 4 D C 0.272 176.558 176.300 -0.024 0.000 1.142 4 D CA -0.217 53.761 54.000 -0.037 0.000 0.904 4 D CB -0.738 40.050 40.800 -0.019 0.000 0.901 4 D HN 0.661 nan 8.370 nan 0.000 0.523 5 I N -1.335 119.218 120.570 -0.028 0.000 2.519 5 I HA 0.410 4.580 4.170 0.000 0.000 0.287 5 I C -0.686 175.430 176.117 -0.003 0.000 1.047 5 I CA -0.762 60.535 61.300 -0.004 0.000 1.381 5 I CB 1.197 39.203 38.000 0.010 0.000 1.417 5 I HN -0.267 nan 8.210 nan 0.000 0.540 6 K N 4.836 125.241 120.400 0.008 0.000 2.535 6 K HA 0.568 4.888 4.320 0.000 0.000 0.250 6 K C -1.184 175.433 176.600 0.029 0.000 0.948 6 K CA -0.797 55.498 56.287 0.014 0.000 0.796 6 K CB 1.251 33.754 32.500 0.004 0.000 1.216 6 K HN 0.416 nan 8.250 nan 0.000 0.432 7 V N 4.392 124.338 119.914 0.052 0.000 2.585 7 V HA 0.148 4.269 4.120 0.000 0.000 0.296 7 V C -1.557 174.577 176.094 0.066 0.000 1.035 7 V CA -0.945 61.412 62.300 0.094 0.000 1.084 7 V CB -0.211 31.698 31.823 0.144 0.000 0.953 7 V HN 0.742 nan 8.190 nan 0.000 0.483 8 P HA -0.045 nan 4.420 nan 0.000 0.271 8 P C -0.361 176.840 177.300 -0.166 0.000 1.212 8 P CA -0.138 62.869 63.100 -0.154 0.000 0.788 8 P CB 0.288 31.764 31.700 -0.373 0.000 0.865 9 D N 0.125 120.415 120.400 -0.183 0.000 2.358 9 D HA 0.056 4.696 4.640 0.000 0.000 0.258 9 D C -0.040 176.143 176.300 -0.195 0.000 1.223 9 D CA 0.095 54.033 54.000 -0.102 0.000 0.886 9 D CB -0.096 40.665 40.800 -0.065 0.000 1.120 9 D HN 0.142 nan 8.370 nan 0.000 0.482 10 F N 1.228 121.227 119.950 0.082 0.000 2.678 10 F HA -0.008 4.519 4.527 0.000 0.000 0.305 10 F C 2.364 178.242 175.800 0.130 0.000 1.090 10 F CA -0.130 57.950 58.000 0.134 0.000 1.272 10 F CB 0.080 39.132 39.000 0.087 0.000 1.060 10 F HN 0.305 nan 8.300 nan 0.000 0.576 11 S N 0.153 115.968 115.700 0.192 0.000 2.380 11 S HA -0.318 4.152 4.470 0.000 0.000 0.229 11 S C 1.582 176.227 174.600 0.075 0.000 1.050 11 S CA 2.027 60.293 58.200 0.110 0.000 1.100 11 S CB -0.755 62.475 63.200 0.050 0.000 0.984 11 S HN 0.320 nan 8.310 nan 0.000 0.434 12 D N 1.037 121.440 120.400 0.006 0.000 2.133 12 D HA -0.134 4.506 4.640 0.000 0.000 0.192 12 D C 1.766 177.968 176.300 -0.164 0.000 1.001 12 D CA 1.701 55.610 54.000 -0.151 0.000 0.844 12 D CB -0.571 40.012 40.800 -0.362 0.000 0.944 12 D HN 0.625 nan 8.370 nan 0.000 0.447 13 Y N 0.912 121.278 120.300 0.110 0.000 2.395 13 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 13 Y C 1.555 177.510 175.900 0.092 0.000 1.123 13 Y CA 0.321 58.495 58.100 0.124 0.000 1.227 13 Y CB -0.105 38.484 38.460 0.216 0.000 1.012 13 Y HN -0.065 nan 8.280 nan 0.000 0.552 14 R N 2.158 122.795 120.500 0.228 0.000 2.571 14 R HA 0.433 4.773 4.340 0.000 0.000 0.259 14 R C -0.086 176.253 176.300 0.066 0.000 1.226 14 R CA -0.651 55.523 56.100 0.124 0.000 1.157 14 R CB 0.403 30.763 30.300 0.100 0.000 1.220 14 R HN 0.093 nan 8.270 nan 0.000 0.605 15 R N -1.370 119.151 120.500 0.035 0.000 2.930 15 R HA 0.420 4.760 4.340 0.000 0.000 0.257 15 R C -2.333 173.965 176.300 -0.004 0.000 1.107 15 R CA -2.109 53.996 56.100 0.008 0.000 0.999 15 R CB 0.413 30.709 30.300 -0.006 0.000 1.209 15 R HN 0.254 nan 8.270 nan 0.000 0.486 16 P HA -0.364 nan 4.420 nan 0.000 0.227 16 P C 0.780 178.066 177.300 -0.022 0.000 0.791 16 P CA 1.954 65.038 63.100 -0.026 0.000 1.075 16 P CB -0.261 31.411 31.700 -0.047 0.000 0.728 17 E N -0.641 119.540 120.200 -0.031 0.000 2.136 17 E HA -0.185 4.165 4.350 0.000 0.000 0.208 17 E C 1.362 177.953 176.600 -0.014 0.000 1.035 17 E CA 1.920 58.305 56.400 -0.026 0.000 0.838 17 E CB -0.894 28.784 29.700 -0.036 0.000 0.748 17 E HN 0.322 nan 8.360 nan 0.000 0.459 18 V N -0.526 119.383 119.914 -0.009 0.000 2.993 18 V HA 0.190 4.311 4.120 0.000 0.000 0.377 18 V C 0.842 176.941 176.094 0.008 0.000 1.318 18 V CA -0.211 62.089 62.300 -0.001 0.000 1.312 18 V CB 0.524 32.346 31.823 -0.003 0.000 1.342 18 V HN 0.059 nan 8.190 nan 0.000 0.544 19 L N 0.189 121.417 121.223 0.008 0.000 2.616 19 L HA 0.526 4.866 4.340 0.000 0.000 0.229 19 L C 0.713 177.593 176.870 0.017 0.000 1.110 19 L CA 0.821 55.671 54.840 0.018 0.000 0.884 19 L CB -0.230 41.836 42.059 0.012 0.000 1.115 19 L HN 0.398 nan 8.230 nan 0.000 0.481 20 D N -0.308 120.098 120.400 0.010 0.000 2.441 20 D HA 0.015 4.655 4.640 0.000 0.000 0.243 20 D C 1.420 177.727 176.300 0.012 0.000 1.257 20 D CA 0.297 54.302 54.000 0.009 0.000 1.027 20 D CB 0.812 41.614 40.800 0.004 0.000 1.084 20 D HN 0.077 nan 8.370 nan 0.000 0.514 21 S N 1.415 117.124 115.700 0.016 0.000 2.408 21 S HA -0.243 4.227 4.470 0.000 0.000 0.241 21 S C 1.678 176.286 174.600 0.014 0.000 1.080 21 S CA 2.040 60.251 58.200 0.018 0.000 1.109 21 S CB -0.161 63.051 63.200 0.019 0.000 0.966 21 S HN 0.733 nan 8.310 nan 0.000 0.449 22 T N -1.737 112.823 114.554 0.009 0.000 3.251 22 T HA 0.542 4.893 4.350 0.000 0.000 0.259 22 T C -0.215 174.488 174.700 0.005 0.000 0.998 22 T CA -0.402 61.703 62.100 0.007 0.000 0.905 22 T CB 0.211 69.082 68.868 0.005 0.000 1.067 22 T HN 0.006 nan 8.240 nan 0.000 0.569 23 K N 0.368 120.771 120.400 0.005 0.000 2.509 23 K HA 0.644 4.964 4.320 0.000 0.000 0.266 23 K C -0.314 176.288 176.600 0.003 0.000 0.987 23 K CA -0.711 55.578 56.287 0.003 0.000 0.868 23 K CB 2.128 34.629 32.500 0.002 0.000 1.421 23 K HN 0.014 nan 8.250 nan 0.000 0.444 24 S N 0.147 115.849 115.700 0.002 0.000 2.559 24 S HA 0.083 4.553 4.470 0.000 0.000 0.282 24 S C 0.170 174.771 174.600 0.001 0.000 1.336 24 S CA 0.378 58.579 58.200 0.002 0.000 1.037 24 S CB 0.080 63.281 63.200 0.002 0.000 0.853 24 S HN 0.535 nan 8.310 nan 0.000 0.523 25 S N 2.636 118.336 115.700 0.000 0.000 2.578 25 S HA 0.212 4.682 4.470 0.000 0.000 0.228 25 S C 1.511 176.111 174.600 -0.001 0.000 1.022 25 S CA -0.489 57.710 58.200 -0.001 0.000 0.967 25 S CB 0.171 63.369 63.200 -0.003 0.000 0.914 25 S HN 0.651 nan 8.310 nan 0.000 0.515 26 K N 1.512 121.913 120.400 0.001 0.000 2.155 26 K HA 0.063 4.383 4.320 0.000 0.000 0.203 26 K C 1.056 177.659 176.600 0.005 0.000 1.052 26 K CA 0.919 57.208 56.287 0.004 0.000 0.948 26 K CB 0.111 32.614 32.500 0.004 0.000 0.728 26 K HN 0.197 nan 8.250 nan 0.000 0.448 27 E N -0.193 120.009 120.200 0.003 0.000 2.463 27 E HA 0.042 4.392 4.350 0.000 0.000 0.193 27 E C 0.941 177.541 176.600 0.001 0.000 1.041 27 E CA 0.072 56.473 56.400 0.003 0.000 0.879 27 E CB 0.920 30.621 29.700 0.002 0.000 0.997 27 E HN 0.193 nan 8.360 nan 0.000 0.478 28 S N 0.089 115.788 115.700 -0.001 0.000 2.559 28 S HA -0.005 4.465 4.470 0.000 0.000 0.212 28 S C 2.023 176.620 174.600 -0.004 0.000 0.994 28 S CA 0.019 58.216 58.200 -0.005 0.000 0.903 28 S CB -0.115 63.081 63.200 -0.007 0.000 0.861 28 S HN 0.051 nan 8.310 nan 0.000 0.601 29 S N 2.044 117.742 115.700 -0.003 0.000 2.423 29 S HA -0.155 4.315 4.470 0.000 0.000 0.238 29 S C 1.730 176.335 174.600 0.007 0.000 1.028 29 S CA 0.903 59.102 58.200 -0.002 0.000 1.000 29 S CB -0.473 62.725 63.200 -0.004 0.000 0.797 29 S HN 0.345 nan 8.310 nan 0.000 0.487 30 E N 1.136 121.344 120.200 0.013 0.000 2.136 30 E HA -0.269 4.081 4.350 0.000 0.000 0.208 30 E C 2.255 178.874 176.600 0.032 0.000 1.035 30 E CA 1.610 58.024 56.400 0.024 0.000 0.838 30 E CB -0.350 29.363 29.700 0.021 0.000 0.748 30 E HN 0.599 nan 8.360 nan 0.000 0.459 31 A N 1.298 124.134 122.820 0.027 0.000 1.903 31 A HA -0.125 4.195 4.320 0.000 0.000 0.213 31 A C 2.134 179.751 177.584 0.055 0.000 1.185 31 A CA 1.281 53.341 52.037 0.040 0.000 0.628 31 A CB -0.433 18.579 19.000 0.020 0.000 0.830 31 A HN 0.255 nan 8.150 nan 0.000 0.446 32 R N 0.173 120.690 120.500 0.028 0.000 2.159 32 R HA -0.156 4.184 4.340 0.000 0.000 0.237 32 R C 1.662 177.961 176.300 -0.001 0.000 1.131 32 R CA 1.911 58.030 56.100 0.031 0.000 0.982 32 R CB -0.339 29.961 30.300 0.000 0.000 0.868 32 R HN 0.448 nan 8.270 nan 0.000 0.453 33 K N 0.174 120.549 120.400 -0.042 0.000 2.031 33 K HA -0.003 4.317 4.320 0.000 0.000 0.205 33 K C 2.210 178.738 176.600 -0.119 0.000 1.049 33 K CA 1.380 57.572 56.287 -0.157 0.000 0.939 33 K CB -0.354 32.124 32.500 -0.036 0.000 0.717 33 K HN 0.409 nan 8.250 nan 0.000 0.438 34 G N 0.781 109.608 108.800 0.046 0.000 2.450 34 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 34 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 34 G C 1.337 176.302 174.900 0.108 0.000 1.130 34 G CA 0.577 45.739 45.100 0.103 0.000 0.760 34 G HN 0.271 nan 8.290 nan 0.000 0.557 35 F N 2.486 122.413 119.950 -0.038 0.000 2.113 35 F HA -0.046 4.481 4.527 0.000 0.000 0.297 35 F C 2.810 178.583 175.800 -0.046 0.000 1.103 35 F CA 1.768 59.750 58.000 -0.031 0.000 1.248 35 F CB -0.360 38.618 39.000 -0.036 0.000 0.999 35 F HN 0.153 nan 8.300 nan 0.000 0.475 36 S N -0.332 115.234 115.700 -0.224 0.000 2.368 36 S HA -0.209 4.261 4.470 0.000 0.000 0.225 36 S C 1.727 176.171 174.600 -0.260 0.000 1.030 36 S CA 1.364 59.339 58.200 -0.375 0.000 0.999 36 S CB -0.860 62.147 63.200 -0.321 0.000 0.844 36 S HN 0.458 nan 8.310 nan 0.000 0.459 37 Y N 1.156 121.403 120.300 -0.089 0.000 2.516 37 Y HA 0.195 4.745 4.550 0.000 0.000 0.291 37 Y C 2.025 177.874 175.900 -0.085 0.000 1.131 37 Y CA -0.698 57.361 58.100 -0.068 0.000 1.281 37 Y CB -0.764 37.679 38.460 -0.029 0.000 1.013 37 Y HN 0.190 nan 8.280 nan 0.000 0.554 38 L N -0.907 120.322 121.223 0.009 0.000 2.056 38 L HA -0.104 4.236 4.340 0.000 0.000 0.207 38 L C 2.163 178.977 176.870 -0.094 0.000 1.078 38 L CA 1.359 56.179 54.840 -0.032 0.000 0.749 38 L CB -0.866 41.173 42.059 -0.033 0.000 0.901 38 L HN -0.010 nan 8.230 nan 0.000 0.433 39 V N -0.536 119.245 119.914 -0.222 0.000 2.343 39 V HA -0.313 3.807 4.120 0.000 0.000 0.247 39 V C 2.511 178.555 176.094 -0.083 0.000 1.051 39 V CA 2.232 64.413 62.300 -0.198 0.000 1.036 39 V CB -0.861 30.787 31.823 -0.292 0.000 0.654 39 V HN 0.561 nan 8.190 nan 0.000 0.451 40 T N 0.303 114.834 114.554 -0.038 0.000 2.607 40 T HA -0.257 4.093 4.350 0.000 0.000 0.267 40 T C 2.070 176.770 174.700 -0.001 0.000 1.049 40 T CA 1.924 64.029 62.100 0.008 0.000 1.162 40 T CB -0.586 68.326 68.868 0.074 0.000 0.863 40 T HN 0.597 nan 8.240 nan 0.000 0.424 41 A N 1.321 124.144 122.820 0.005 0.000 1.940 41 A HA -0.246 4.074 4.320 0.000 0.000 0.221 41 A C 2.507 180.088 177.584 -0.004 0.000 1.190 41 A CA 2.700 54.737 52.037 0.000 0.000 0.647 41 A CB -1.459 17.545 19.000 0.007 0.000 0.821 41 A HN 0.602 nan 8.150 nan 0.000 0.457 42 T N -1.061 113.487 114.554 -0.011 0.000 2.612 42 T HA -0.120 4.230 4.350 0.000 0.000 0.259 42 T C 1.984 176.683 174.700 -0.001 0.000 1.065 42 T CA 1.713 63.808 62.100 -0.009 0.000 1.167 42 T CB -1.082 67.775 68.868 -0.019 0.000 0.863 42 T HN 0.471 nan 8.240 nan 0.000 0.407 43 T N 2.326 116.876 114.554 -0.007 0.000 2.572 43 T HA -0.251 4.099 4.350 0.000 0.000 0.258 43 T C 2.185 176.891 174.700 0.009 0.000 1.154 43 T CA 2.515 64.615 62.100 0.000 0.000 1.157 43 T CB -1.208 67.656 68.868 -0.006 0.000 0.856 43 T HN 0.532 nan 8.240 nan 0.000 0.443 44 T N 1.103 115.660 114.554 0.005 0.000 2.720 44 T HA -0.088 4.262 4.350 0.000 0.000 0.268 44 T C 2.027 176.738 174.700 0.018 0.000 1.037 44 T CA 1.185 63.290 62.100 0.008 0.000 1.144 44 T CB -0.583 68.285 68.868 0.001 0.000 0.864 44 T HN 0.178 nan 8.240 nan 0.000 0.444 45 V N 1.096 121.020 119.914 0.016 0.000 2.548 45 V HA -0.009 4.111 4.120 0.000 0.000 0.249 45 V C 2.720 178.843 176.094 0.048 0.000 1.055 45 V CA 1.817 64.131 62.300 0.023 0.000 1.065 45 V CB -0.974 30.855 31.823 0.009 0.000 0.681 45 V HN 0.619 nan 8.190 nan 0.000 0.462 46 G N -0.733 108.096 108.800 0.049 0.000 2.394 46 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 46 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 46 G C 1.648 176.620 174.900 0.121 0.000 1.165 46 G CA 1.030 46.183 45.100 0.089 0.000 0.784 46 G HN 0.362 nan 8.290 nan 0.000 0.535 47 V N 1.609 121.563 119.914 0.066 0.000 2.490 47 V HA -0.117 4.003 4.120 0.000 0.000 0.250 47 V C 3.275 179.393 176.094 0.040 0.000 1.061 47 V CA 1.804 64.128 62.300 0.040 0.000 1.064 47 V CB -0.601 31.234 31.823 0.021 0.000 0.670 47 V HN 0.463 nan 8.190 nan 0.000 0.461 48 A N -0.607 122.249 122.820 0.059 0.000 1.933 48 A HA -0.266 4.054 4.320 0.000 0.000 0.218 48 A C 2.157 179.796 177.584 0.093 0.000 1.175 48 A CA 2.056 54.128 52.037 0.059 0.000 0.628 48 A CB -0.690 18.346 19.000 0.060 0.000 0.814 48 A HN 0.661 nan 8.150 nan 0.000 0.444 49 Y N 0.767 121.060 120.300 -0.011 0.000 2.163 49 Y HA -0.016 4.534 4.550 0.000 0.000 0.288 49 Y C 2.567 178.456 175.900 -0.018 0.000 1.136 49 Y CA 0.982 59.074 58.100 -0.013 0.000 1.147 49 Y CB -0.955 37.497 38.460 -0.012 0.000 0.987 49 Y HN 0.300 nan 8.280 nan 0.000 0.509 50 A N 1.306 124.005 122.820 -0.202 0.000 1.859 50 A HA -0.197 4.123 4.320 0.000 0.000 0.217 50 A C 2.550 180.011 177.584 -0.206 0.000 1.198 50 A CA 2.790 54.652 52.037 -0.292 0.000 0.629 50 A CB -1.727 17.195 19.000 -0.130 0.000 0.830 50 A HN 0.701 nan 8.150 nan 0.000 0.446 51 A N -0.714 122.044 122.820 -0.103 0.000 1.917 51 A HA -0.236 4.084 4.320 0.000 0.000 0.219 51 A C 2.188 179.731 177.584 -0.067 0.000 1.182 51 A CA 2.185 54.181 52.037 -0.067 0.000 0.633 51 A CB -0.515 18.471 19.000 -0.024 0.000 0.819 51 A HN 0.520 nan 8.150 nan 0.000 0.448 52 K N -0.323 120.044 120.400 -0.056 0.000 2.002 52 K HA -0.215 4.105 4.320 0.000 0.000 0.209 52 K C 1.805 178.359 176.600 -0.076 0.000 1.048 52 K CA 1.956 58.224 56.287 -0.031 0.000 0.930 52 K CB -0.338 32.179 32.500 0.029 0.000 0.714 52 K HN 0.552 nan 8.250 nan 0.000 0.438 53 N N 0.573 119.171 118.700 -0.169 0.000 2.084 53 N HA -0.144 4.596 4.740 0.000 0.000 0.190 53 N C 1.900 177.313 175.510 -0.160 0.000 1.030 53 N CA 1.300 54.251 53.050 -0.166 0.000 0.849 53 N CB -0.684 37.656 38.487 -0.246 0.000 1.012 53 N HN -0.067 nan 8.380 nan 0.000 0.423 54 V N 0.813 120.606 119.914 -0.201 0.000 2.222 54 V HA -0.283 3.837 4.120 0.000 0.000 0.252 54 V C 2.317 178.292 176.094 -0.198 0.000 1.060 54 V CA 1.784 63.934 62.300 -0.249 0.000 1.027 54 V CB -0.892 30.796 31.823 -0.225 0.000 0.644 54 V HN 0.152 nan 8.190 nan 0.000 0.448 55 V N 0.301 120.171 119.914 -0.072 0.000 2.287 55 V HA -0.245 3.875 4.120 0.000 0.000 0.248 55 V C 2.418 178.541 176.094 0.047 0.000 1.053 55 V CA 2.445 64.767 62.300 0.037 0.000 1.027 55 V CB -0.792 31.056 31.823 0.043 0.000 0.646 55 V HN 0.647 nan 8.190 nan 0.000 0.447 56 S N -0.731 114.970 115.700 0.001 0.000 2.481 56 S HA -0.151 4.319 4.470 0.000 0.000 0.231 56 S C 1.833 176.438 174.600 0.008 0.000 0.996 56 S CA 0.806 59.014 58.200 0.013 0.000 0.942 56 S CB -0.207 62.997 63.200 0.006 0.000 0.768 56 S HN 0.688 nan 8.310 nan 0.000 0.520 57 Q N 0.251 120.032 119.800 -0.032 0.000 2.049 57 Q HA 0.026 4.366 4.340 0.000 0.000 0.198 57 Q C 1.406 177.451 176.000 0.075 0.000 0.971 57 Q CA 0.968 56.754 55.803 -0.028 0.000 0.833 57 Q CB -0.300 28.365 28.738 -0.120 0.000 0.896 57 Q HN 0.424 nan 8.270 nan 0.000 0.434 58 F N 0.295 120.233 119.950 -0.019 0.000 2.250 58 F HA -0.159 4.368 4.527 0.000 0.000 0.301 58 F C 2.049 177.842 175.800 -0.013 0.000 1.077 58 F CA 0.572 58.562 58.000 -0.016 0.000 1.348 58 F CB -0.267 38.723 39.000 -0.017 0.000 1.040 58 F HN -0.112 nan 8.300 nan 0.000 0.509 59 V N -2.190 117.821 119.914 0.163 0.000 2.992 59 V HA -0.098 4.022 4.120 0.000 0.000 0.250 59 V C 2.329 178.459 176.094 0.059 0.000 1.090 59 V CA 1.289 63.641 62.300 0.088 0.000 1.101 59 V CB -0.058 31.801 31.823 0.060 0.000 0.743 59 V HN 0.311 nan 8.190 nan 0.000 0.468 60 S N 1.368 117.104 115.700 0.061 0.000 2.383 60 S HA -0.169 4.301 4.470 0.000 0.000 0.227 60 S C 2.202 176.827 174.600 0.042 0.000 1.026 60 S CA 1.824 60.049 58.200 0.042 0.000 0.981 60 S CB -0.359 62.860 63.200 0.032 0.000 0.818 60 S HN 0.772 nan 8.310 nan 0.000 0.472 61 S N 0.328 116.066 115.700 0.063 0.000 2.571 61 S HA 0.039 4.510 4.470 0.000 0.000 0.245 61 S C 1.431 176.050 174.600 0.032 0.000 0.976 61 S CA 0.899 59.133 58.200 0.056 0.000 0.954 61 S CB -0.484 62.768 63.200 0.086 0.000 0.756 61 S HN 0.621 nan 8.310 nan 0.000 0.535 62 M N 0.087 119.702 119.600 0.025 0.000 2.331 62 M HA 0.246 4.726 4.480 0.000 0.000 0.266 62 M C 2.232 178.536 176.300 0.008 0.000 1.055 62 M CA 0.164 55.469 55.300 0.009 0.000 1.048 62 M CB 0.180 32.781 32.600 0.001 0.000 1.460 62 M HN 0.389 nan 8.290 nan 0.000 0.519 63 S N 0.523 116.231 115.700 0.013 0.000 2.371 63 S HA 0.243 4.713 4.470 0.000 0.000 0.224 63 S C 0.706 175.311 174.600 0.009 0.000 1.029 63 S CA 1.054 59.261 58.200 0.011 0.000 0.978 63 S CB 0.237 63.446 63.200 0.014 0.000 0.833 63 S HN 0.493 nan 8.310 nan 0.000 0.466 64 A N -0.562 122.264 122.820 0.010 0.000 2.573 64 A HA 0.694 5.015 4.320 0.000 0.000 0.310 64 A C -0.933 176.656 177.584 0.009 0.000 1.142 64 A CA -0.166 51.876 52.037 0.009 0.000 0.620 64 A CB 0.652 19.658 19.000 0.011 0.000 1.382 64 A HN 0.373 nan 8.150 nan 0.000 0.545 65 S N -2.084 113.622 115.700 0.009 0.000 2.541 65 S HA 0.595 5.065 4.470 0.000 0.000 0.271 65 S C 0.853 175.459 174.600 0.011 0.000 1.133 65 S CA 0.609 58.815 58.200 0.009 0.000 0.876 65 S CB 1.525 64.728 63.200 0.006 0.000 1.105 65 S HN 2.209 nan 8.310 nan 0.000 0.470 66 A N 2.628 125.454 122.820 0.011 0.000 1.892 66 A HA -0.125 4.195 4.320 0.000 0.000 0.218 66 A C 1.772 179.363 177.584 0.012 0.000 1.188 66 A CA 2.610 54.654 52.037 0.012 0.000 0.631 66 A CB -1.215 17.791 19.000 0.010 0.000 0.822 66 A HN 0.971 nan 8.150 nan 0.000 0.447 67 D N -0.266 120.140 120.400 0.010 0.000 2.077 67 D HA -0.132 4.508 4.640 0.000 0.000 0.193 67 D C 1.816 178.122 176.300 0.009 0.000 0.989 67 D CA 2.050 56.055 54.000 0.009 0.000 0.831 67 D CB -0.810 39.993 40.800 0.005 0.000 0.979 67 D HN 0.137 nan 8.370 nan 0.000 0.449 68 V N -0.024 119.894 119.914 0.005 0.000 2.407 68 V HA -0.168 3.952 4.120 0.000 0.000 0.248 68 V C 2.611 178.713 176.094 0.013 0.000 1.055 68 V CA 1.214 63.516 62.300 0.003 0.000 1.049 68 V CB -0.533 31.287 31.823 -0.005 0.000 0.662 68 V HN 0.225 nan 8.190 nan 0.000 0.455 69 L N 0.264 121.497 121.223 0.016 0.000 1.934 69 L HA -0.194 4.146 4.340 0.000 0.000 0.227 69 L C 2.510 179.401 176.870 0.035 0.000 1.084 69 L CA 2.449 57.304 54.840 0.024 0.000 0.790 69 L CB -1.561 40.511 42.059 0.021 0.000 0.896 69 L HN 0.325 nan 8.230 nan 0.000 0.437 70 A N -0.819 122.020 122.820 0.030 0.000 1.997 70 A HA -0.459 3.861 4.320 0.000 0.000 0.237 70 A C 2.307 179.924 177.584 0.054 0.000 1.807 70 A CA 3.325 55.383 52.037 0.035 0.000 0.863 70 A CB -1.357 17.660 19.000 0.029 0.000 0.821 70 A HN 0.583 nan 8.150 nan 0.000 0.500 71 M N -0.082 119.550 119.600 0.053 0.000 2.604 71 M HA -0.154 4.326 4.480 0.000 0.000 0.256 71 M C 1.933 178.301 176.300 0.113 0.000 1.078 71 M CA 1.704 57.048 55.300 0.074 0.000 1.037 71 M CB -0.280 32.343 32.600 0.039 0.000 1.376 71 M HN 0.519 nan 8.290 nan 0.000 0.485 72 S N -0.577 115.188 115.700 0.108 0.000 2.356 72 S HA -0.042 4.428 4.470 0.000 0.000 0.219 72 S C 1.712 176.501 174.600 0.315 0.000 1.036 72 S CA 0.968 59.249 58.200 0.135 0.000 0.965 72 S CB -0.065 63.181 63.200 0.077 0.000 0.864 72 S HN 0.505 nan 8.310 nan 0.000 0.471 73 K N 0.853 121.385 120.400 0.221 0.000 2.372 73 K HA 0.219 4.539 4.320 0.000 0.000 0.200 73 K C 0.125 176.778 176.600 0.089 0.000 1.022 73 K CA -0.107 56.286 56.287 0.176 0.000 1.125 73 K CB 0.191 32.738 32.500 0.080 0.000 0.855 73 K HN 0.212 nan 8.250 nan 0.000 0.524 74 I N 2.984 123.636 120.570 0.136 0.000 2.573 74 I HA 0.013 4.183 4.170 0.000 0.000 0.295 74 I C -1.203 174.931 176.117 0.028 0.000 1.141 74 I CA 0.859 62.201 61.300 0.070 0.000 1.364 74 I CB -0.386 37.663 38.000 0.082 0.000 1.447 74 I HN 0.234 nan 8.210 nan 0.000 0.571 75 E N 6.632 126.769 120.200 -0.104 0.000 2.388 75 E HA 0.555 4.906 4.350 0.000 0.000 0.289 75 E C -1.526 174.925 176.600 -0.248 0.000 0.944 75 E CA -0.487 55.795 56.400 -0.197 0.000 0.792 75 E CB 1.477 30.942 29.700 -0.392 0.000 1.239 75 E HN 0.451 nan 8.360 nan 0.000 0.412 76 I N 0.869 121.314 120.570 -0.208 0.000 3.042 76 I HA 0.667 4.837 4.170 0.000 0.000 0.310 76 I C -0.692 175.260 176.117 -0.275 0.000 1.117 76 I CA -1.172 59.990 61.300 -0.230 0.000 1.003 76 I CB 2.238 40.158 38.000 -0.133 0.000 1.228 76 I HN 0.229 nan 8.210 nan 0.000 0.443 77 K N 3.034 123.249 120.400 -0.308 0.000 2.477 77 K HA 0.684 5.004 4.320 0.000 0.000 0.255 77 K C -1.370 175.132 176.600 -0.164 0.000 0.952 77 K CA -0.853 55.261 56.287 -0.287 0.000 0.826 77 K CB 2.789 34.966 32.500 -0.538 0.000 1.331 77 K HN 0.441 nan 8.250 nan 0.000 0.437 78 L N 0.667 121.872 121.223 -0.030 0.000 2.567 78 L HA 0.213 4.553 4.340 0.000 0.000 0.238 78 L C 0.934 177.816 176.870 0.019 0.000 1.168 78 L CA -0.016 54.830 54.840 0.011 0.000 0.817 78 L CB 0.948 43.050 42.059 0.073 0.000 1.409 78 L HN 0.895 nan 8.230 nan 0.000 0.502 79 S N -2.300 113.453 115.700 0.088 0.000 2.588 79 S HA 0.042 4.512 4.470 0.000 0.000 0.245 79 S C 0.668 175.428 174.600 0.267 0.000 1.021 79 S CA -0.229 58.092 58.200 0.202 0.000 1.006 79 S CB -0.356 62.955 63.200 0.185 0.000 0.830 79 S HN 0.723 nan 8.310 nan 0.000 0.468 80 D N 2.269 122.794 120.400 0.209 0.000 2.183 80 D HA -0.098 4.542 4.640 0.000 0.000 0.203 80 D C 0.734 177.162 176.300 0.214 0.000 0.969 80 D CA 0.111 54.217 54.000 0.178 0.000 0.842 80 D CB -0.532 40.346 40.800 0.130 0.000 0.957 80 D HN 0.501 nan 8.370 nan 0.000 0.484 81 I N 2.963 123.715 120.570 0.302 0.000 3.076 81 I HA -0.055 4.115 4.170 0.000 0.000 0.287 81 I C -2.027 174.248 176.117 0.264 0.000 1.204 81 I CA -0.826 60.661 61.300 0.312 0.000 1.370 81 I CB -0.360 37.925 38.000 0.475 0.000 1.444 81 I HN -0.066 nan 8.210 nan 0.000 0.549 82 P HA 0.161 nan 4.420 nan 0.000 0.276 82 P C -0.615 176.552 177.300 -0.222 0.000 1.230 82 P CA -0.519 62.545 63.100 -0.060 0.000 0.776 82 P CB 0.497 32.172 31.700 -0.042 0.000 0.888 83 E N 1.422 121.305 120.200 -0.527 0.000 2.568 83 E HA 0.247 4.597 4.350 0.000 0.000 0.262 83 E C 1.438 177.897 176.600 -0.235 0.000 0.961 83 E CA 1.718 57.798 56.400 -0.533 0.000 0.945 83 E CB -0.414 28.959 29.700 -0.544 0.000 0.924 83 E HN 0.761 nan 8.360 nan 0.000 0.467 84 G N 2.612 111.316 108.800 -0.160 0.000 3.141 84 G HA2 -0.226 3.734 3.960 0.000 0.000 0.205 84 G HA3 -0.226 3.734 3.960 0.000 0.000 0.205 84 G C -0.043 174.809 174.900 -0.081 0.000 1.924 84 G CA -0.347 44.689 45.100 -0.107 0.000 1.573 84 G HN 0.429 nan 8.290 nan 0.000 0.591 85 K N 1.852 122.217 120.400 -0.058 0.000 2.469 85 K HA 0.185 4.505 4.320 0.000 0.000 0.274 85 K C -0.144 176.445 176.600 -0.019 0.000 0.983 85 K CA 0.362 56.625 56.287 -0.040 0.000 0.974 85 K CB 0.726 33.217 32.500 -0.015 0.000 0.913 85 K HN 0.536 nan 8.250 nan 0.000 0.493 86 N N 4.044 122.710 118.700 -0.056 0.000 2.707 86 N HA 0.104 4.844 4.740 0.000 0.000 0.235 86 N C 0.231 175.718 175.510 -0.039 0.000 1.028 86 N CA -0.283 52.737 53.050 -0.049 0.000 0.906 86 N CB 0.493 38.879 38.487 -0.167 0.000 1.131 86 N HN 0.447 nan 8.380 nan 0.000 0.509 87 M N 2.043 121.704 119.600 0.102 0.000 1.783 87 M HA 0.303 4.783 4.480 0.000 0.000 0.186 87 M C -0.342 176.035 176.300 0.129 0.000 1.303 87 M CA 0.178 55.555 55.300 0.128 0.000 0.833 87 M CB 0.367 33.145 32.600 0.297 0.000 1.174 87 M HN 0.690 nan 8.290 nan 0.000 0.378 88 A N 1.136 124.039 122.820 0.139 0.000 2.530 88 A HA 0.617 4.937 4.320 0.000 0.000 0.297 88 A C -1.795 175.808 177.584 0.032 0.000 1.059 88 A CA -0.694 51.521 52.037 0.296 0.000 0.782 88 A CB 0.577 19.716 19.000 0.232 0.000 1.301 88 A HN 0.573 nan 8.150 nan 0.000 0.394 89 F N 0.845 120.906 119.950 0.186 0.000 2.556 89 F HA 0.631 5.158 4.527 0.000 0.000 0.327 89 F C 0.644 176.538 175.800 0.156 0.000 1.059 89 F CA -0.740 57.341 58.000 0.135 0.000 0.953 89 F CB 2.304 41.358 39.000 0.090 0.000 1.227 89 F HN 0.507 nan 8.300 nan 0.000 0.478 90 K N 2.266 122.837 120.400 0.285 0.000 2.357 90 K HA 0.202 4.522 4.320 0.000 0.000 0.251 90 K C -1.806 174.956 176.600 0.269 0.000 1.069 90 K CA -0.338 56.072 56.287 0.206 0.000 0.994 90 K CB 0.508 33.075 32.500 0.111 0.000 1.411 90 K HN 0.678 nan 8.250 nan 0.000 0.450 91 W N 4.519 125.858 121.300 0.065 0.000 2.656 91 W HA 0.320 4.980 4.660 0.000 0.000 0.327 91 W C -0.374 176.147 176.519 0.002 0.000 1.041 91 W CA -0.676 56.689 57.345 0.033 0.000 1.229 91 W CB 0.858 30.330 29.460 0.021 0.000 1.397 91 W HN 0.593 nan 8.180 nan 0.000 0.479 92 R N 4.795 124.912 120.500 -0.639 0.000 3.333 92 R HA -0.183 4.157 4.340 0.000 0.000 0.256 92 R C 1.066 177.134 176.300 -0.387 0.000 1.010 92 R CA 1.175 56.862 56.100 -0.687 0.000 0.680 92 R CB -1.748 27.812 30.300 -1.234 0.000 1.102 92 R HN 1.499 nan 8.270 nan 0.000 0.440 93 G N -0.685 107.993 108.800 -0.203 0.000 2.187 93 G HA2 -0.365 3.595 3.960 0.000 0.000 0.261 93 G HA3 -0.365 3.595 3.960 0.000 0.000 0.261 93 G C 0.097 174.918 174.900 -0.132 0.000 1.000 93 G CA 1.254 46.273 45.100 -0.134 0.000 0.718 93 G HN 0.326 nan 8.290 nan 0.000 0.519 94 K N -0.749 119.562 120.400 -0.148 0.000 2.439 94 K HA 0.581 4.901 4.320 0.000 0.000 0.260 94 K C -2.944 173.633 176.600 -0.037 0.000 1.032 94 K CA -2.185 54.035 56.287 -0.112 0.000 0.882 94 K CB 1.437 33.840 32.500 -0.161 0.000 1.420 94 K HN -0.119 nan 8.250 nan 0.000 0.455 95 P HA 0.198 nan 4.420 nan 0.000 0.276 95 P C -0.727 176.554 177.300 -0.031 0.000 1.253 95 P CA -0.455 62.612 63.100 -0.055 0.000 0.766 95 P CB 0.365 31.915 31.700 -0.250 0.000 0.845 96 L N 5.925 127.282 121.223 0.224 0.000 2.313 96 L HA 0.438 4.778 4.340 0.000 0.000 0.273 96 L C -1.104 176.044 176.870 0.463 0.000 1.028 96 L CA -0.686 54.322 54.840 0.280 0.000 0.871 96 L CB -0.569 41.678 42.059 0.312 0.000 1.242 96 L HN 0.116 nan 8.230 nan 0.000 0.434 97 F N 4.558 124.589 119.950 0.135 0.000 2.472 97 F HA 0.318 4.845 4.527 0.000 0.000 0.364 97 F C 0.393 176.266 175.800 0.122 0.000 1.090 97 F CA -0.499 57.597 58.000 0.160 0.000 1.188 97 F CB 0.948 40.006 39.000 0.097 0.000 1.105 97 F HN 0.041 nan 8.300 nan 0.000 0.536 98 V N 5.367 125.480 119.914 0.331 0.000 2.376 98 V HA 0.432 4.552 4.120 0.000 0.000 0.287 98 V C -0.173 176.095 176.094 0.290 0.000 1.015 98 V CA -0.962 61.467 62.300 0.215 0.000 0.834 98 V CB 1.703 33.560 31.823 0.057 0.000 1.001 98 V HN 0.599 nan 8.190 nan 0.000 0.428 99 R N 2.933 123.610 120.500 0.295 0.000 2.288 99 R HA 0.425 4.765 4.340 0.000 0.000 0.326 99 R C -0.342 176.074 176.300 0.193 0.000 0.959 99 R CA -0.488 55.748 56.100 0.227 0.000 0.834 99 R CB 0.659 31.078 30.300 0.199 0.000 1.157 99 R HN 0.898 nan 8.270 nan 0.000 0.470 100 H N 3.871 122.895 119.070 -0.077 0.000 2.610 100 H HA 0.303 4.859 4.556 0.000 0.000 0.336 100 H C -0.298 174.809 175.328 -0.370 0.000 1.087 100 H CA -0.496 55.174 56.048 -0.629 0.000 1.405 100 H CB 0.664 29.982 29.762 -0.740 0.000 1.460 100 H HN 0.570 nan 8.280 nan 0.000 0.538 101 R N 2.085 122.569 120.500 -0.027 0.000 2.939 101 R HA 0.423 4.763 4.340 0.000 0.000 0.254 101 R C -0.933 175.311 176.300 -0.094 0.000 1.123 101 R CA -1.070 54.991 56.100 -0.064 0.000 1.020 101 R CB 1.309 31.591 30.300 -0.030 0.000 1.206 101 R HN 0.611 nan 8.270 nan 0.000 0.491 102 T N -2.151 112.351 114.554 -0.087 0.000 2.856 102 T HA 0.224 4.574 4.350 0.000 0.000 0.283 102 T C 0.761 175.430 174.700 -0.052 0.000 1.008 102 T CA -1.057 60.988 62.100 -0.091 0.000 0.997 102 T CB 2.094 70.906 68.868 -0.094 0.000 0.992 102 T HN 0.674 nan 8.240 nan 0.000 0.454 103 K N 1.702 122.075 120.400 -0.046 0.000 2.107 103 K HA -0.195 4.125 4.320 0.000 0.000 0.211 103 K C 2.120 178.709 176.600 -0.018 0.000 1.049 103 K CA 1.771 58.042 56.287 -0.026 0.000 0.927 103 K CB -0.285 32.202 32.500 -0.023 0.000 0.714 103 K HN 0.627 nan 8.250 nan 0.000 0.452 104 K N 0.471 120.857 120.400 -0.023 0.000 2.020 104 K HA -0.239 4.081 4.320 0.000 0.000 0.212 104 K C 2.083 178.678 176.600 -0.008 0.000 1.050 104 K CA 2.145 58.422 56.287 -0.016 0.000 0.929 104 K CB -0.202 32.284 32.500 -0.024 0.000 0.714 104 K HN 0.312 nan 8.250 nan 0.000 0.443 105 E N 0.563 120.754 120.200 -0.015 0.000 2.000 105 E HA -0.184 4.166 4.350 0.000 0.000 0.199 105 E C 2.091 178.696 176.600 0.008 0.000 1.011 105 E CA 1.886 58.284 56.400 -0.003 0.000 0.836 105 E CB -0.203 29.489 29.700 -0.013 0.000 0.778 105 E HN 0.235 nan 8.360 nan 0.000 0.462 106 I N 1.051 121.624 120.570 0.004 0.000 2.094 106 I HA -0.426 3.744 4.170 0.000 0.000 0.236 106 I C 2.156 178.280 176.117 0.012 0.000 1.016 106 I CA 1.859 63.165 61.300 0.010 0.000 1.294 106 I CB -0.622 37.382 38.000 0.005 0.000 1.006 106 I HN 0.264 nan 8.210 nan 0.000 0.397 107 D N 0.091 120.498 120.400 0.011 0.000 2.192 107 D HA -0.293 4.347 4.640 0.000 0.000 0.189 107 D C 2.068 178.380 176.300 0.020 0.000 1.007 107 D CA 1.843 55.852 54.000 0.015 0.000 0.859 107 D CB -0.334 40.472 40.800 0.010 0.000 0.936 107 D HN 0.469 nan 8.370 nan 0.000 0.447 108 Q N 0.048 119.860 119.800 0.020 0.000 2.049 108 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 108 Q C 1.790 177.809 176.000 0.032 0.000 0.971 108 Q CA 1.021 56.842 55.803 0.029 0.000 0.833 108 Q CB 0.076 28.834 28.738 0.034 0.000 0.896 108 Q HN 0.183 nan 8.270 nan 0.000 0.434 109 E N 0.765 120.981 120.200 0.027 0.000 2.118 109 E HA -0.184 4.166 4.350 0.000 0.000 0.195 109 E C 1.886 178.465 176.600 -0.035 0.000 0.992 109 E CA 1.193 57.600 56.400 0.012 0.000 0.804 109 E CB -0.390 29.324 29.700 0.023 0.000 0.741 109 E HN 0.495 nan 8.360 nan 0.000 0.458 110 A N 1.168 123.972 122.820 -0.026 0.000 1.978 110 A HA -0.077 4.244 4.320 0.000 0.000 0.220 110 A C 2.137 179.730 177.584 0.016 0.000 1.170 110 A CA 1.775 53.790 52.037 -0.036 0.000 0.636 110 A CB -0.288 18.730 19.000 0.030 0.000 0.810 110 A HN 0.212 nan 8.150 nan 0.000 0.448 111 A N -0.680 122.161 122.820 0.035 0.000 2.411 111 A HA 0.519 4.840 4.320 0.000 0.000 0.251 111 A C 0.497 178.115 177.584 0.056 0.000 1.317 111 A CA -0.186 51.886 52.037 0.058 0.000 0.904 111 A CB -0.361 18.668 19.000 0.049 0.000 0.993 111 A HN 0.186 nan 8.150 nan 0.000 0.504 112 V N 1.020 120.957 119.914 0.038 0.000 2.775 112 V HA 0.121 4.241 4.120 0.000 0.000 0.299 112 V C 0.084 176.221 176.094 0.071 0.000 1.062 112 V CA -0.388 61.940 62.300 0.047 0.000 1.063 112 V CB 1.206 33.043 31.823 0.024 0.000 0.994 112 V HN 0.621 nan 8.190 nan 0.000 0.483 113 E N 2.130 122.371 120.200 0.069 0.000 2.290 113 E HA 0.161 4.511 4.350 0.000 0.000 0.277 113 E C 0.843 177.493 176.600 0.083 0.000 1.035 113 E CA -0.244 56.203 56.400 0.078 0.000 0.873 113 E CB 1.087 30.821 29.700 0.056 0.000 1.029 113 E HN 0.471 nan 8.360 nan 0.000 0.419 114 V N 0.907 120.889 119.914 0.114 0.000 2.515 114 V HA -0.239 3.881 4.120 0.000 0.000 0.250 114 V C 2.012 178.144 176.094 0.064 0.000 1.058 114 V CA 1.688 64.055 62.300 0.111 0.000 1.064 114 V CB -0.604 31.294 31.823 0.126 0.000 0.675 114 V HN 0.685 nan 8.190 nan 0.000 0.461 115 S N -0.182 115.548 115.700 0.050 0.000 2.447 115 S HA -0.213 4.257 4.470 0.000 0.000 0.233 115 S C 1.918 176.535 174.600 0.028 0.000 1.006 115 S CA 1.684 59.904 58.200 0.034 0.000 0.957 115 S CB -0.236 62.981 63.200 0.029 0.000 0.773 115 S HN 0.600 nan 8.310 nan 0.000 0.507 116 Q N 0.120 119.938 119.800 0.030 0.000 2.217 116 Q HA 0.461 4.801 4.340 0.000 0.000 0.217 116 Q C -0.178 175.830 176.000 0.013 0.000 0.844 116 Q CA -0.115 55.701 55.803 0.021 0.000 0.957 116 Q CB 0.094 28.847 28.738 0.024 0.000 1.127 116 Q HN 0.589 nan 8.270 nan 0.000 0.503 117 L N 0.618 121.849 121.223 0.014 0.000 2.483 117 L HA 0.113 4.453 4.340 0.000 0.000 0.276 117 L C 1.656 178.523 176.870 -0.004 0.000 1.213 117 L CA 0.052 54.892 54.840 0.000 0.000 0.843 117 L CB 0.366 42.432 42.059 0.012 0.000 1.107 117 L HN 0.090 nan 8.230 nan 0.000 0.487 118 R N 0.707 121.194 120.500 -0.022 0.000 2.096 118 R HA -0.101 4.239 4.340 0.000 0.000 0.235 118 R C -0.182 176.118 176.300 -0.001 0.000 1.127 118 R CA 1.316 57.405 56.100 -0.018 0.000 0.968 118 R CB 0.158 30.435 30.300 -0.038 0.000 0.861 118 R HN 0.704 nan 8.270 nan 0.000 0.440 119 D N -0.024 120.380 120.400 0.007 0.000 2.404 119 D HA 0.222 4.862 4.640 0.000 0.000 0.267 119 D C -2.639 173.678 176.300 0.028 0.000 1.194 119 D CA -1.962 52.051 54.000 0.022 0.000 0.910 119 D CB 1.371 42.190 40.800 0.032 0.000 1.090 119 D HN -0.063 nan 8.370 nan 0.000 0.511 120 P HA 0.026 nan 4.420 nan 0.000 0.260 120 P C -0.909 176.423 177.300 0.054 0.000 1.207 120 P CA 0.218 63.342 63.100 0.040 0.000 0.780 120 P CB 0.294 32.016 31.700 0.038 0.000 0.789 121 Q N 2.965 122.804 119.800 0.065 0.000 3.402 121 Q HA 0.043 4.383 4.340 0.000 0.000 0.196 121 Q C -0.798 175.259 176.000 0.096 0.000 0.825 121 Q CA -0.395 55.456 55.803 0.081 0.000 0.814 121 Q CB 0.410 29.186 28.738 0.064 0.000 1.454 121 Q HN 0.528 nan 8.270 nan 0.000 0.460 122 H N 2.890 121.982 119.070 0.037 0.000 3.221 122 H HA -0.177 4.379 4.556 0.000 0.000 0.272 122 H C 0.681 176.039 175.328 0.050 0.000 0.865 122 H CA 1.891 57.963 56.048 0.040 0.000 1.419 122 H CB 0.616 30.398 29.762 0.034 0.000 1.377 122 H HN 0.830 nan 8.280 nan 0.000 0.535 123 D N 4.007 124.177 120.400 -0.384 0.000 2.303 123 D HA -0.295 4.345 4.640 0.000 0.000 0.190 123 D C 2.380 178.646 176.300 -0.057 0.000 1.011 123 D CA 2.131 56.017 54.000 -0.191 0.000 0.860 123 D CB -0.175 40.512 40.800 -0.187 0.000 0.961 123 D HN 0.669 nan 8.370 nan 0.000 0.453 124 L N 0.037 121.232 121.223 -0.046 0.000 2.468 124 L HA -0.207 4.133 4.340 0.000 0.000 0.225 124 L C 1.867 178.825 176.870 0.148 0.000 1.139 124 L CA 1.823 56.742 54.840 0.132 0.000 0.792 124 L CB -0.386 41.840 42.059 0.279 0.000 0.916 124 L HN 0.372 nan 8.230 nan 0.000 0.446 125 E N -1.711 118.576 120.200 0.145 0.000 2.476 125 E HA -0.046 4.304 4.350 0.000 0.000 0.199 125 E C 1.623 178.277 176.600 0.091 0.000 1.021 125 E CA -0.320 56.146 56.400 0.111 0.000 0.907 125 E CB 0.111 29.878 29.700 0.112 0.000 0.974 125 E HN 0.515 nan 8.360 nan 0.000 0.489 126 R N 1.708 122.267 120.500 0.098 0.000 2.046 126 R HA 0.086 4.427 4.340 0.000 0.000 0.223 126 R C 1.570 177.963 176.300 0.156 0.000 1.179 126 R CA 0.944 57.112 56.100 0.114 0.000 0.952 126 R CB -1.221 29.150 30.300 0.119 0.000 0.843 126 R HN 0.104 nan 8.270 nan 0.000 0.439 127 V N 1.715 121.736 119.914 0.178 0.000 2.763 127 V HA 0.045 4.165 4.120 0.000 0.000 0.306 127 V C 1.071 177.297 176.094 0.219 0.000 1.059 127 V CA -0.160 62.292 62.300 0.253 0.000 1.138 127 V CB 0.692 32.655 31.823 0.234 0.000 0.940 127 V HN 0.276 nan 8.190 nan 0.000 0.489 128 K N 2.256 122.842 120.400 0.310 0.000 2.314 128 K HA 0.177 4.497 4.320 0.000 0.000 0.198 128 K C 0.252 176.924 176.600 0.120 0.000 1.045 128 K CA 0.674 57.078 56.287 0.194 0.000 0.988 128 K CB 0.130 32.746 32.500 0.194 0.000 0.783 128 K HN 0.678 nan 8.250 nan 0.000 0.484 129 K N 0.867 121.365 120.400 0.163 0.000 2.345 129 K HA 0.203 4.523 4.320 0.000 0.000 0.255 129 K C -2.294 174.370 176.600 0.106 0.000 0.934 129 K CA -2.157 54.135 56.287 0.008 0.000 0.801 129 K CB 2.066 34.424 32.500 -0.237 0.000 1.137 129 K HN -0.325 nan 8.250 nan 0.000 0.424 130 P HA -0.323 nan 4.420 nan 0.000 0.214 130 P C 1.136 178.463 177.300 0.044 0.000 1.172 130 P CA 1.579 64.710 63.100 0.052 0.000 0.925 130 P CB 0.121 31.837 31.700 0.025 0.000 0.793 131 E N -0.732 119.460 120.200 -0.013 0.000 2.187 131 E HA -0.209 4.141 4.350 0.000 0.000 0.199 131 E C 0.041 176.463 176.600 -0.297 0.000 1.004 131 E CA 1.188 57.488 56.400 -0.167 0.000 0.813 131 E CB -0.928 28.616 29.700 -0.261 0.000 0.736 131 E HN 0.380 nan 8.360 nan 0.000 0.468 132 W N 0.423 121.750 121.300 0.046 0.000 2.529 132 W HA 0.518 5.178 4.660 0.000 0.000 0.321 132 W C -0.792 175.805 176.519 0.131 0.000 1.047 132 W CA -0.886 56.514 57.345 0.092 0.000 1.216 132 W CB 1.802 31.398 29.460 0.226 0.000 1.357 132 W HN -0.242 nan 8.180 nan 0.000 0.489 133 V N 6.228 126.340 119.914 0.330 0.000 2.378 133 V HA 0.524 4.644 4.120 0.000 0.000 0.288 133 V C -0.614 175.588 176.094 0.179 0.000 1.016 133 V CA -0.865 61.583 62.300 0.246 0.000 0.840 133 V CB 0.743 32.693 31.823 0.212 0.000 0.994 133 V HN 0.457 nan 8.190 nan 0.000 0.431 134 I N 7.740 128.339 120.570 0.050 0.000 2.354 134 I HA 0.518 4.688 4.170 0.000 0.000 0.292 134 I C -0.665 175.456 176.117 0.007 0.000 0.989 134 I CA -0.331 60.904 61.300 -0.108 0.000 1.188 134 I CB 1.594 39.202 38.000 -0.653 0.000 1.342 134 I HN 0.444 nan 8.210 nan 0.000 0.457 135 L N 6.341 127.597 121.223 0.055 0.000 2.277 135 L HA 0.582 4.922 4.340 0.000 0.000 0.254 135 L C -0.871 175.981 176.870 -0.030 0.000 1.044 135 L CA -0.791 54.065 54.840 0.027 0.000 0.842 135 L CB 1.714 43.765 42.059 -0.014 0.000 1.422 135 L HN 0.276 nan 8.230 nan 0.000 0.422 136 I N 0.897 121.403 120.570 -0.107 0.000 2.354 136 I HA 0.286 4.456 4.170 0.000 0.000 0.292 136 I C 1.149 176.997 176.117 -0.448 0.000 0.989 136 I CA -0.293 60.902 61.300 -0.176 0.000 1.188 136 I CB 1.145 39.100 38.000 -0.075 0.000 1.342 136 I HN 0.762 nan 8.210 nan 0.000 0.457 137 G N 5.983 114.328 108.800 -0.759 0.000 3.155 137 G HA2 0.228 4.188 3.960 0.000 0.000 0.213 137 G HA3 0.228 4.188 3.960 0.000 0.000 0.213 137 G C 0.246 174.756 174.900 -0.650 0.000 1.196 137 G CA 0.138 44.442 45.100 -1.327 0.000 0.846 137 G HN 0.380 nan 8.290 nan 0.000 0.516 138 V N -0.048 119.626 119.914 -0.401 0.000 2.417 138 V HA 0.285 4.405 4.120 0.000 0.000 0.291 138 V C 0.537 176.516 176.094 -0.192 0.000 1.024 138 V CA -1.846 60.314 62.300 -0.233 0.000 0.861 138 V CB 0.969 32.693 31.823 -0.164 0.000 0.985 138 V HN 0.128 nan 8.190 nan 0.000 0.436 139 C N 5.225 124.455 119.300 -0.116 0.000 2.638 139 C HA 0.150 4.610 4.460 0.000 0.000 0.410 139 C C 2.148 177.166 174.990 0.047 0.000 1.404 139 C CA 0.633 59.639 59.018 -0.021 0.000 1.651 139 C CB -0.241 27.565 27.740 0.109 0.000 2.495 139 C HN 1.147 nan 8.230 nan 0.000 0.606 140 T N 2.390 116.997 114.554 0.087 0.000 3.228 140 T HA -0.078 4.272 4.350 0.000 0.000 0.261 140 T C 1.163 175.956 174.700 0.155 0.000 1.171 140 T CA 1.389 63.546 62.100 0.096 0.000 1.056 140 T CB -0.573 68.358 68.868 0.105 0.000 0.938 140 T HN 0.951 nan 8.240 nan 0.000 0.539 141 H N 1.031 120.147 119.070 0.077 0.000 2.431 141 H HA 0.303 4.859 4.556 0.000 0.000 0.335 141 H C 0.929 176.274 175.328 0.028 0.000 1.259 141 H CA 0.188 56.269 56.048 0.055 0.000 1.907 141 H CB 0.031 29.846 29.762 0.088 0.000 1.549 141 H HN 0.314 nan 8.280 nan 0.000 0.633 142 L N 0.470 121.501 121.223 -0.320 0.000 2.910 142 L HA 0.292 4.632 4.340 0.000 0.000 0.252 142 L C 0.867 177.695 176.870 -0.069 0.000 1.195 142 L CA 0.463 55.123 54.840 -0.300 0.000 1.003 142 L CB 1.205 42.998 42.059 -0.443 0.000 1.328 142 L HN 0.897 nan 8.230 nan 0.000 0.540 143 G N -0.428 108.371 108.800 -0.003 0.000 2.130 143 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 143 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 143 G C 0.303 175.203 174.900 0.000 0.000 0.999 143 G CA -0.043 45.051 45.100 -0.009 0.000 0.686 143 G HN 0.358 nan 8.290 nan 0.000 0.515 144 c N -1.055 117.565 118.600 0.034 0.000 2.757 144 c HA 0.707 5.277 4.570 0.000 0.000 0.303 144 c C 1.221 175.312 174.090 0.001 0.000 1.745 144 c CA -0.476 55.865 56.329 0.020 0.000 2.052 144 c CB 1.033 43.559 42.510 0.027 0.000 1.970 144 c HN 0.412 nan 8.230 nan 0.000 0.586 145 V N 2.328 122.250 119.914 0.014 0.000 2.407 145 V HA 0.313 4.433 4.120 0.000 0.000 0.291 145 V C -2.215 173.933 176.094 0.089 0.000 1.018 145 V CA -1.090 61.223 62.300 0.021 0.000 0.842 145 V CB 1.422 33.286 31.823 0.069 0.000 0.996 145 V HN 0.734 nan 8.190 nan 0.000 0.426 146 P HA 0.072 nan 4.420 nan 0.000 0.266 146 P C -0.446 177.053 177.300 0.332 0.000 1.186 146 P CA 0.388 63.585 63.100 0.162 0.000 0.767 146 P CB 0.489 32.170 31.700 -0.031 0.000 0.820 147 I N 1.577 122.346 120.570 0.332 0.000 2.331 147 I HA 0.299 4.469 4.170 0.000 0.000 0.292 147 I C 0.732 176.998 176.117 0.248 0.000 0.998 147 I CA -0.853 60.612 61.300 0.275 0.000 1.267 147 I CB 1.195 39.335 38.000 0.232 0.000 1.386 147 I HN 0.353 nan 8.210 nan 0.000 0.476 148 A N 5.510 128.392 122.820 0.103 0.000 2.540 148 A HA -0.005 4.315 4.320 0.000 0.000 0.239 148 A C 0.805 178.279 177.584 -0.184 0.000 1.061 148 A CA 0.016 51.973 52.037 -0.134 0.000 0.758 148 A CB -0.175 18.696 19.000 -0.214 0.000 0.991 148 A HN 0.886 nan 8.150 nan 0.000 0.502 149 N N -0.701 117.780 118.700 -0.364 0.000 2.684 149 N HA -0.126 4.614 4.740 0.000 0.000 0.284 149 N C -0.127 175.335 175.510 -0.080 0.000 1.067 149 N CA 1.211 54.135 53.050 -0.210 0.000 0.791 149 N CB -0.931 37.453 38.487 -0.171 0.000 0.934 149 N HN 1.296 nan 8.380 nan 0.000 0.566 150 A N 0.123 122.938 122.820 -0.008 0.000 2.583 150 A HA 0.928 5.248 4.320 0.000 0.000 0.299 150 A C 0.756 178.343 177.584 0.004 0.000 1.258 150 A CA 0.294 52.339 52.037 0.014 0.000 0.682 150 A CB 0.610 19.667 19.000 0.096 0.000 1.332 150 A HN 1.400 nan 8.150 nan 0.000 0.485 151 G N -0.629 108.034 108.800 -0.228 0.000 2.939 151 G HA2 -0.084 3.876 3.960 0.000 0.000 0.278 151 G HA3 -0.084 3.876 3.960 0.000 0.000 0.278 151 G C -0.361 174.509 174.900 -0.050 0.000 1.487 151 G CA 0.322 45.190 45.100 -0.388 0.000 0.935 151 G HN 0.856 nan 8.290 nan 0.000 0.553 152 D N -0.067 120.432 120.400 0.165 0.000 2.355 152 D HA 0.247 4.887 4.640 0.000 0.000 0.253 152 D C 0.833 176.984 176.300 -0.250 0.000 1.187 152 D CA 0.847 54.846 54.000 -0.003 0.000 0.900 152 D CB -0.263 40.506 40.800 -0.051 0.000 0.915 152 D HN 0.337 nan 8.370 nan 0.000 0.516 153 F N -1.396 118.622 119.950 0.113 0.000 2.944 153 F HA 0.232 4.759 4.527 0.000 0.000 0.332 153 F C 1.525 177.366 175.800 0.068 0.000 1.215 153 F CA -0.347 57.713 58.000 0.100 0.000 1.079 153 F CB 0.693 39.784 39.000 0.150 0.000 1.272 153 F HN -0.021 nan 8.300 nan 0.000 0.509 154 G N 0.738 109.627 108.800 0.149 0.000 2.187 154 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 154 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 154 G C 0.968 175.899 174.900 0.051 0.000 1.000 154 G CA 0.536 45.678 45.100 0.070 0.000 0.718 154 G HN 0.747 nan 8.290 nan 0.000 0.519 155 G N -1.066 107.802 108.800 0.114 0.000 2.583 155 G HA2 0.604 4.564 3.960 0.000 0.000 0.214 155 G HA3 0.604 4.564 3.960 0.000 0.000 0.214 155 G C -0.059 174.692 174.900 -0.248 0.000 2.072 155 G CA 0.113 45.247 45.100 0.055 0.000 0.745 155 G HN 0.449 nan 8.290 nan 0.000 0.762 156 Y N -2.294 118.160 120.300 0.258 0.000 2.669 156 Y HA 0.683 5.233 4.550 0.000 0.000 0.335 156 Y C -1.564 174.556 175.900 0.367 0.000 1.116 156 Y CA -1.212 57.041 58.100 0.256 0.000 1.081 156 Y CB 2.009 40.601 38.460 0.221 0.000 1.297 156 Y HN 0.359 nan 8.280 nan 0.000 0.484 157 Y N 0.393 120.876 120.300 0.305 0.000 2.396 157 Y HA 0.481 5.031 4.550 0.000 0.000 0.332 157 Y C -1.205 174.803 175.900 0.179 0.000 1.034 157 Y CA -1.730 56.472 58.100 0.171 0.000 1.057 157 Y CB 1.428 39.899 38.460 0.019 0.000 1.220 157 Y HN 0.830 nan 8.280 nan 0.000 0.440 158 C N 9.697 128.750 119.300 -0.411 0.000 2.322 158 C HA 0.370 4.830 4.460 0.000 0.000 0.343 158 C C -1.478 173.081 174.990 -0.718 0.000 1.190 158 C CA -1.685 57.133 59.018 -0.334 0.000 1.704 158 C CB -0.266 27.468 27.740 -0.009 0.000 2.293 158 C HN 0.670 nan 8.230 nan 0.000 0.523 159 P HA 0.109 nan 4.420 nan 0.000 0.259 159 P C 0.642 177.826 177.300 -0.193 0.000 1.480 159 P CA 0.493 63.440 63.100 -0.254 0.000 0.842 159 P CB -0.188 31.487 31.700 -0.042 0.000 1.513 160 c N -2.190 116.259 118.600 -0.253 0.000 2.426 160 c HA 0.227 4.797 4.570 0.000 0.000 0.436 160 c C 1.731 175.373 174.090 -0.746 0.000 1.380 160 c CA 0.611 56.704 56.329 -0.394 0.000 2.446 160 c CB -0.782 41.581 42.510 -0.244 0.000 2.794 160 c HN 0.348 nan 8.230 nan 0.000 0.559 161 H N -0.765 118.312 119.070 0.011 0.000 3.398 161 H HA 0.373 4.929 4.556 0.000 0.000 0.260 161 H C 0.923 176.253 175.328 0.003 0.000 1.189 161 H CA 0.821 56.882 56.048 0.021 0.000 1.145 161 H CB 0.532 30.314 29.762 0.033 0.000 1.599 161 H HN 0.400 nan 8.280 nan 0.000 0.615 162 G N 1.016 109.825 108.800 0.014 0.000 2.742 162 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 162 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 162 G C -0.432 174.597 174.900 0.216 0.000 1.143 162 G CA -0.017 45.178 45.100 0.158 0.000 1.064 162 G HN 0.214 nan 8.290 nan 0.000 0.529 163 S N 1.196 116.883 115.700 -0.021 0.000 2.520 163 S HA 0.469 4.939 4.470 0.000 0.000 0.324 163 S C 0.156 174.739 174.600 -0.028 0.000 1.069 163 S CA -0.606 57.596 58.200 0.002 0.000 1.121 163 S CB 0.388 63.576 63.200 -0.020 0.000 0.971 163 S HN 0.486 nan 8.310 nan 0.000 0.463 164 H N 3.003 121.999 119.070 -0.123 0.000 2.562 164 H HA 0.281 4.837 4.556 0.000 0.000 0.314 164 H C -1.144 173.974 175.328 -0.350 0.000 1.079 164 H CA -0.196 55.885 56.048 0.054 0.000 1.349 164 H CB 0.843 30.801 29.762 0.327 0.000 1.432 164 H HN 0.491 nan 8.280 nan 0.000 0.479 165 Y N 1.993 122.447 120.300 0.258 0.000 2.350 165 Y HA 0.045 4.595 4.550 0.000 0.000 0.338 165 Y C 0.587 176.612 175.900 0.207 0.000 0.961 165 Y CA -1.052 57.152 58.100 0.172 0.000 1.100 165 Y CB 1.099 39.708 38.460 0.249 0.000 1.179 165 Y HN 0.704 nan 8.280 nan 0.000 0.454 166 D N 1.491 122.005 120.400 0.190 0.000 2.393 166 D HA 0.115 4.755 4.640 0.000 0.000 0.246 166 D C 1.170 177.639 176.300 0.281 0.000 1.275 166 D CA 0.117 54.237 54.000 0.201 0.000 0.979 166 D CB 0.830 41.670 40.800 0.067 0.000 1.101 166 D HN 0.566 nan 8.370 nan 0.000 0.505 167 A N 0.211 123.156 122.820 0.208 0.000 1.972 167 A HA -0.157 4.163 4.320 0.000 0.000 0.219 167 A C 2.227 179.959 177.584 0.248 0.000 1.169 167 A CA 2.534 54.687 52.037 0.194 0.000 0.635 167 A CB -1.169 17.892 19.000 0.103 0.000 0.810 167 A HN 0.687 nan 8.150 nan 0.000 0.446 168 S N -1.929 113.883 115.700 0.186 0.000 2.368 168 S HA 0.252 4.723 4.470 0.000 0.000 0.225 168 S C 1.566 176.276 174.600 0.183 0.000 1.030 168 S CA 1.803 60.100 58.200 0.162 0.000 0.999 168 S CB -0.327 62.928 63.200 0.092 0.000 0.844 168 S HN 1.673 nan 8.310 nan 0.000 0.459 169 G N 0.293 109.216 108.800 0.206 0.000 3.259 169 G HA2 -0.038 3.922 3.960 0.000 0.000 0.217 169 G HA3 -0.038 3.922 3.960 0.000 0.000 0.217 169 G C 0.048 175.103 174.900 0.259 0.000 0.993 169 G CA -0.590 44.598 45.100 0.147 0.000 0.836 169 G HN 0.422 nan 8.290 nan 0.000 0.514 170 R N 0.671 121.290 120.500 0.199 0.000 2.484 170 R HA 0.332 4.672 4.340 0.000 0.000 0.293 170 R C 0.033 176.371 176.300 0.065 0.000 1.023 170 R CA -0.309 55.863 56.100 0.120 0.000 1.037 170 R CB 0.885 31.209 30.300 0.040 0.000 0.951 170 R HN 0.261 nan 8.270 nan 0.000 0.418 171 I N 3.343 123.912 120.570 -0.002 0.000 2.517 171 I HA -0.001 4.169 4.170 0.000 0.000 0.285 171 I C 0.424 176.363 176.117 -0.296 0.000 1.106 171 I CA 0.436 61.599 61.300 -0.228 0.000 1.402 171 I CB 0.561 38.468 38.000 -0.155 0.000 1.399 171 I HN 0.495 nan 8.210 nan 0.000 0.535 172 R N 5.369 125.585 120.500 -0.473 0.000 2.531 172 R HA 0.315 4.655 4.340 0.000 0.000 0.316 172 R C -0.596 175.483 176.300 -0.369 0.000 0.955 172 R CA -0.226 55.517 56.100 -0.595 0.000 1.120 172 R CB -0.261 29.269 30.300 -1.283 0.000 1.361 172 R HN 0.691 nan 8.270 nan 0.000 0.534 173 K N -0.760 119.505 120.400 -0.225 0.000 2.580 173 K HA 0.465 4.786 4.320 0.000 0.000 0.258 173 K C -0.862 175.701 176.600 -0.062 0.000 0.936 173 K CA 0.201 56.417 56.287 -0.118 0.000 0.852 173 K CB 1.299 33.653 32.500 -0.244 0.000 1.329 173 K HN 0.144 nan 8.250 nan 0.000 0.430 174 G N 3.453 112.210 108.800 -0.072 0.000 2.479 174 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 174 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 174 G C -2.254 172.562 174.900 -0.140 0.000 1.295 174 G CA -0.484 44.570 45.100 -0.076 0.000 0.922 174 G HN 0.399 nan 8.290 nan 0.000 0.582 175 P HA 0.087 nan 4.420 nan 0.000 0.216 175 P C 1.435 178.647 177.300 -0.147 0.000 1.150 175 P CA 1.864 64.832 63.100 -0.219 0.000 0.843 175 P CB -0.351 31.117 31.700 -0.387 0.000 0.787 176 A N 1.515 124.217 122.820 -0.197 0.000 2.610 176 A HA -0.059 4.261 4.320 0.000 0.000 0.250 176 A C -0.997 176.595 177.584 0.013 0.000 0.978 176 A CA 0.007 52.042 52.037 -0.003 0.000 0.827 176 A CB -0.823 18.161 19.000 -0.026 0.000 0.867 176 A HN 0.212 nan 8.150 nan 0.000 0.495 177 P HA 0.121 nan 4.420 nan 0.000 0.196 177 P C 0.304 177.633 177.300 0.047 0.000 1.166 177 P CA 0.476 63.605 63.100 0.049 0.000 0.854 177 P CB -0.210 31.526 31.700 0.059 0.000 0.701 178 L N -0.910 120.351 121.223 0.063 0.000 2.357 178 L HA 0.476 4.816 4.340 0.000 0.000 0.273 178 L C 0.290 177.222 176.870 0.102 0.000 1.080 178 L CA -1.107 53.770 54.840 0.063 0.000 0.803 178 L CB -0.514 41.574 42.059 0.048 0.000 1.174 178 L HN -0.119 nan 8.230 nan 0.000 0.443 179 N N 1.720 120.481 118.700 0.102 0.000 2.395 179 N HA 0.193 4.933 4.740 0.000 0.000 0.246 179 N C -0.215 175.352 175.510 0.095 0.000 1.246 179 N CA -0.154 52.984 53.050 0.146 0.000 0.879 179 N CB 0.388 38.938 38.487 0.105 0.000 1.098 179 N HN 0.523 nan 8.380 nan 0.000 0.444 180 L N 0.552 121.808 121.223 0.055 0.000 2.628 180 L HA -0.133 4.207 4.340 0.000 0.000 0.292 180 L C 1.323 178.173 176.870 -0.034 0.000 1.250 180 L CA 0.434 55.218 54.840 -0.094 0.000 0.892 180 L CB -0.312 41.578 42.059 -0.281 0.000 1.138 180 L HN 0.594 nan 8.230 nan 0.000 0.502 181 E N 2.554 122.731 120.200 -0.039 0.000 2.277 181 E HA 0.488 4.838 4.350 0.000 0.000 0.274 181 E C -1.175 175.447 176.600 0.036 0.000 1.022 181 E CA -0.991 55.413 56.400 0.008 0.000 0.853 181 E CB 1.627 31.332 29.700 0.008 0.000 1.086 181 E HN 0.305 nan 8.360 nan 0.000 0.397 182 V N 3.728 123.687 119.914 0.074 0.000 2.333 182 V HA 0.301 4.421 4.120 0.000 0.000 0.274 182 V C -1.905 174.286 176.094 0.162 0.000 1.028 182 V CA -1.756 60.620 62.300 0.126 0.000 0.851 182 V CB 0.289 32.202 31.823 0.149 0.000 1.000 182 V HN 0.781 nan 8.190 nan 0.000 0.456 183 P HA 0.154 nan 4.420 nan 0.000 0.271 183 P C -0.031 177.413 177.300 0.240 0.000 1.238 183 P CA -0.035 63.215 63.100 0.251 0.000 0.794 183 P CB 0.473 32.306 31.700 0.220 0.000 0.959 184 S N 0.123 115.913 115.700 0.150 0.000 2.541 184 S HA 0.672 5.142 4.470 0.000 0.000 0.283 184 S C -0.925 173.676 174.600 0.001 0.000 1.196 184 S CA -0.171 58.016 58.200 -0.023 0.000 1.062 184 S CB -0.221 62.974 63.200 -0.009 0.000 1.009 184 S HN 0.472 nan 8.310 nan 0.000 0.502 185 Y N 0.008 120.226 120.300 -0.136 0.000 2.638 185 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 185 Y C -1.192 174.607 175.900 -0.169 0.000 1.182 185 Y CA -1.210 56.756 58.100 -0.223 0.000 1.102 185 Y CB 0.539 38.784 38.460 -0.358 0.000 1.343 185 Y HN 0.600 nan 8.280 nan 0.000 0.463 186 E N 2.555 122.720 120.200 -0.058 0.000 2.238 186 E HA 0.550 4.900 4.350 0.000 0.000 0.267 186 E C -1.983 174.587 176.600 -0.050 0.000 0.887 186 E CA -0.877 55.506 56.400 -0.029 0.000 0.769 186 E CB 1.778 31.459 29.700 -0.032 0.000 1.187 186 E HN 0.527 nan 8.360 nan 0.000 0.416 187 F N 2.495 122.437 119.950 -0.013 0.000 2.438 187 F HA 0.157 4.684 4.527 0.000 0.000 0.356 187 F C 1.262 177.019 175.800 -0.071 0.000 1.099 187 F CA 0.051 58.009 58.000 -0.071 0.000 1.185 187 F CB 1.423 40.379 39.000 -0.073 0.000 1.115 187 F HN 0.544 nan 8.300 nan 0.000 0.526 188 T N -0.429 114.151 114.554 0.043 0.000 4.030 188 T HA 0.223 4.574 4.350 0.000 0.000 0.282 188 T C 0.719 175.440 174.700 0.035 0.000 1.102 188 T CA -0.335 61.775 62.100 0.017 0.000 1.138 188 T CB -0.438 68.411 68.868 -0.032 0.000 2.308 188 T HN 0.508 nan 8.240 nan 0.000 0.456 189 S N 1.226 116.932 115.700 0.010 0.000 2.587 189 S HA 0.029 4.499 4.470 0.000 0.000 0.260 189 S C 0.488 175.104 174.600 0.026 0.000 1.353 189 S CA -0.037 58.172 58.200 0.015 0.000 0.995 189 S CB -0.281 62.923 63.200 0.006 0.000 0.912 189 S HN 0.589 nan 8.310 nan 0.000 0.568 190 D N 1.138 121.556 120.400 0.029 0.000 2.172 190 D HA -0.167 4.473 4.640 0.000 0.000 0.196 190 D C 1.214 177.534 176.300 0.034 0.000 0.999 190 D CA 1.759 55.783 54.000 0.040 0.000 0.856 190 D CB -0.314 40.511 40.800 0.042 0.000 0.934 190 D HN 0.822 nan 8.370 nan 0.000 0.453 191 D N -0.790 119.616 120.400 0.010 0.000 2.354 191 D HA -0.027 4.613 4.640 0.000 0.000 0.209 191 D C 0.310 176.566 176.300 -0.074 0.000 1.015 191 D CA 0.206 54.199 54.000 -0.013 0.000 0.867 191 D CB -0.032 40.770 40.800 0.004 0.000 0.933 191 D HN 0.090 nan 8.370 nan 0.000 0.520 192 M N 1.255 120.809 119.600 -0.076 0.000 2.336 192 M HA 0.443 4.923 4.480 0.000 0.000 0.342 192 M C -0.495 175.675 176.300 -0.217 0.000 1.128 192 M CA -1.551 53.670 55.300 -0.131 0.000 1.016 192 M CB 2.058 34.607 32.600 -0.085 0.000 1.665 192 M HN -0.105 nan 8.290 nan 0.000 0.445 193 V N 4.964 124.667 119.914 -0.353 0.000 2.569 193 V HA 0.573 4.693 4.120 0.000 0.000 0.301 193 V C -1.423 174.402 176.094 -0.449 0.000 1.044 193 V CA -0.629 61.345 62.300 -0.544 0.000 0.874 193 V CB 1.802 33.068 31.823 -0.928 0.000 1.002 193 V HN 0.714 nan 8.190 nan 0.000 0.424 194 I N 7.751 128.105 120.570 -0.360 0.000 2.337 194 I HA 0.330 4.500 4.170 0.000 0.000 0.285 194 I C 0.122 176.053 176.117 -0.310 0.000 1.041 194 I CA -0.416 60.709 61.300 -0.290 0.000 1.199 194 I CB 1.414 39.307 38.000 -0.178 0.000 1.370 194 I HN 0.401 nan 8.210 nan 0.000 0.470 195 V N 5.702 125.332 119.914 -0.473 0.000 2.614 195 V HA 0.744 4.865 4.120 0.000 0.000 0.291 195 V C 0.877 176.635 176.094 -0.560 0.000 1.049 195 V CA 0.151 62.093 62.300 -0.597 0.000 1.038 195 V CB 0.529 31.752 31.823 -1.001 0.000 0.980 195 V HN 1.064 nan 8.190 nan 0.000 0.481 196 G N 0.000 108.605 108.800 -0.325 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 45.072 45.100 -0.046 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925