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 1ppj_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 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 2 H N 2.534 121.607 119.070 0.005 0.000 2.518 2 H HA -0.022 4.534 4.556 0.000 0.000 0.289 2 H C 1.470 176.802 175.328 0.007 0.000 1.051 2 H CA 1.810 57.862 56.048 0.006 0.000 1.280 2 H CB -0.900 28.866 29.762 0.006 0.000 1.380 2 H HN 0.643 nan 8.280 nan 0.000 0.566 3 T N -1.744 112.475 114.554 -0.559 0.000 3.160 3 T HA -0.042 4.308 4.350 0.000 0.000 0.257 3 T C 0.783 175.391 174.700 -0.152 0.000 1.147 3 T CA 0.526 62.395 62.100 -0.384 0.000 1.064 3 T CB -0.097 68.549 68.868 -0.370 0.000 0.949 3 T HN 0.192 nan 8.240 nan 0.000 0.526 4 D N 0.886 121.228 120.400 -0.096 0.000 2.339 4 D HA 0.249 4.889 4.640 0.000 0.000 0.217 4 D C 0.259 176.547 176.300 -0.020 0.000 1.050 4 D CA 0.025 53.998 54.000 -0.045 0.000 0.856 4 D CB 0.203 40.987 40.800 -0.028 0.000 0.922 4 D HN 0.509 nan 8.370 nan 0.000 0.518 5 I N 1.602 122.165 120.570 -0.012 0.000 2.291 5 I HA 0.111 4.281 4.170 0.000 0.000 0.292 5 I C 0.404 176.532 176.117 0.018 0.000 1.064 5 I CA -0.282 61.028 61.300 0.016 0.000 1.269 5 I CB 0.724 38.752 38.000 0.047 0.000 1.418 5 I HN -0.367 nan 8.210 nan 0.000 0.485 6 K N 6.085 126.495 120.400 0.017 0.000 2.270 6 K HA 0.496 4.816 4.320 0.000 0.000 0.255 6 K C -0.889 175.732 176.600 0.035 0.000 0.936 6 K CA -0.672 55.629 56.287 0.023 0.000 0.809 6 K CB 2.027 34.534 32.500 0.012 0.000 1.131 6 K HN 0.272 nan 8.250 nan 0.000 0.427 7 V N 5.341 125.290 119.914 0.059 0.000 2.599 7 V HA 0.059 4.179 4.120 0.000 0.000 0.300 7 V C -1.894 174.234 176.094 0.057 0.000 1.034 7 V CA -0.969 61.388 62.300 0.095 0.000 1.115 7 V CB 0.334 32.250 31.823 0.155 0.000 0.934 7 V HN 0.827 nan 8.190 nan 0.000 0.485 8 P HA 0.127 nan 4.420 nan 0.000 0.271 8 P C -0.670 176.538 177.300 -0.154 0.000 1.233 8 P CA -0.427 62.594 63.100 -0.132 0.000 0.789 8 P CB 0.341 31.885 31.700 -0.260 0.000 0.951 9 D N -0.128 120.193 120.400 -0.131 0.000 2.390 9 D HA 0.083 4.723 4.640 0.000 0.000 0.249 9 D C -0.515 175.721 176.300 -0.108 0.000 1.144 9 D CA 0.229 54.204 54.000 -0.042 0.000 0.880 9 D CB -0.020 40.771 40.800 -0.015 0.000 1.182 9 D HN 0.172 nan 8.370 nan 0.000 0.451 10 F N 1.428 121.435 119.950 0.095 0.000 2.654 10 F HA 0.089 4.616 4.527 0.000 0.000 0.303 10 F C 2.282 178.174 175.800 0.153 0.000 1.099 10 F CA -0.138 57.965 58.000 0.170 0.000 1.270 10 F CB 0.063 39.139 39.000 0.127 0.000 1.024 10 F HN 0.433 nan 8.300 nan 0.000 0.548 11 S N -1.055 114.772 115.700 0.213 0.000 2.440 11 S HA -0.236 4.234 4.470 0.000 0.000 0.240 11 S C 1.605 176.248 174.600 0.072 0.000 1.014 11 S CA 1.665 59.940 58.200 0.125 0.000 0.980 11 S CB -0.277 62.962 63.200 0.065 0.000 0.775 11 S HN 0.342 nan 8.310 nan 0.000 0.499 12 D N -0.341 120.069 120.400 0.018 0.000 2.347 12 D HA 0.077 4.717 4.640 0.000 0.000 0.215 12 D C 0.631 176.790 176.300 -0.236 0.000 0.976 12 D CA 0.693 54.598 54.000 -0.159 0.000 0.884 12 D CB 0.060 40.671 40.800 -0.315 0.000 0.915 12 D HN 0.581 nan 8.370 nan 0.000 0.526 13 Y N 0.191 120.561 120.300 0.115 0.000 2.483 13 Y HA 0.231 4.781 4.550 0.000 0.000 0.258 13 Y C 0.947 176.895 175.900 0.080 0.000 1.083 13 Y CA -0.251 57.918 58.100 0.115 0.000 1.283 13 Y CB 0.357 38.934 38.460 0.195 0.000 1.178 13 Y HN -0.346 nan 8.280 nan 0.000 0.515 14 R N 1.632 122.268 120.500 0.227 0.000 2.679 14 R HA 0.132 4.472 4.340 0.000 0.000 0.268 14 R C 0.105 176.455 176.300 0.083 0.000 1.044 14 R CA -0.128 56.049 56.100 0.128 0.000 1.105 14 R CB 0.405 30.769 30.300 0.107 0.000 0.989 14 R HN 0.112 nan 8.270 nan 0.000 0.447 15 R N 3.026 123.561 120.500 0.059 0.000 2.594 15 R HA 0.022 4.362 4.340 0.000 0.000 0.272 15 R C -1.585 174.732 176.300 0.028 0.000 1.074 15 R CA -1.478 54.646 56.100 0.040 0.000 1.105 15 R CB 0.183 30.502 30.300 0.032 0.000 1.008 15 R HN 0.440 nan 8.270 nan 0.000 0.472 16 P HA -0.256 nan 4.420 nan 0.000 0.216 16 P C 0.799 178.104 177.300 0.008 0.000 1.154 16 P CA 1.362 64.468 63.100 0.009 0.000 0.865 16 P CB 0.111 31.810 31.700 -0.002 0.000 0.789 17 E N 0.090 120.292 120.200 0.004 0.000 2.472 17 E HA -0.089 4.261 4.350 0.000 0.000 0.200 17 E C 1.046 177.651 176.600 0.009 0.000 1.046 17 E CA 1.222 57.624 56.400 0.003 0.000 0.871 17 E CB -0.727 28.972 29.700 -0.002 0.000 0.806 17 E HN 0.288 nan 8.360 nan 0.000 0.533 18 V N -2.309 117.614 119.914 0.015 0.000 2.988 18 V HA 0.287 4.407 4.120 0.000 0.000 0.356 18 V C 1.417 177.526 176.094 0.026 0.000 1.380 18 V CA -0.374 61.937 62.300 0.017 0.000 1.184 18 V CB -0.505 31.328 31.823 0.016 0.000 1.204 18 V HN 0.032 nan 8.190 nan 0.000 0.530 19 L N -0.114 121.124 121.223 0.025 0.000 2.418 19 L HA 0.295 4.635 4.340 0.000 0.000 0.218 19 L C 0.947 177.833 176.870 0.026 0.000 1.125 19 L CA 0.782 55.641 54.840 0.031 0.000 0.835 19 L CB 0.129 42.203 42.059 0.025 0.000 0.953 19 L HN 0.363 nan 8.230 nan 0.000 0.454 20 D N -0.444 119.967 120.400 0.019 0.000 2.380 20 D HA 0.034 4.674 4.640 0.000 0.000 0.230 20 D C 1.223 177.533 176.300 0.018 0.000 1.154 20 D CA 0.013 54.023 54.000 0.016 0.000 0.859 20 D CB 1.394 42.201 40.800 0.011 0.000 1.045 20 D HN 0.027 nan 8.370 nan 0.000 0.495 21 S N 1.475 117.188 115.700 0.021 0.000 2.500 21 S HA -0.160 4.310 4.470 0.000 0.000 0.239 21 S C 1.479 176.088 174.600 0.016 0.000 0.989 21 S CA 1.218 59.430 58.200 0.021 0.000 0.951 21 S CB -0.409 62.806 63.200 0.025 0.000 0.759 21 S HN 0.498 nan 8.310 nan 0.000 0.523 22 T N -1.745 112.816 114.554 0.012 0.000 3.122 22 T HA 0.351 4.701 4.350 0.000 0.000 0.250 22 T C 0.227 174.932 174.700 0.008 0.000 1.067 22 T CA -0.514 61.591 62.100 0.009 0.000 0.966 22 T CB -0.001 68.872 68.868 0.008 0.000 1.002 22 T HN 0.057 nan 8.240 nan 0.000 0.542 23 K N 1.672 122.077 120.400 0.008 0.000 2.316 23 K HA 0.539 4.859 4.320 0.000 0.000 0.251 23 K C -0.441 176.163 176.600 0.006 0.000 0.934 23 K CA -0.537 55.754 56.287 0.006 0.000 0.802 23 K CB 2.084 34.587 32.500 0.006 0.000 1.171 23 K HN 0.156 nan 8.250 nan 0.000 0.426 24 S N 0.477 116.179 115.700 0.004 0.000 2.564 24 S HA 0.091 4.561 4.470 0.000 0.000 0.278 24 S C 0.561 175.163 174.600 0.003 0.000 1.333 24 S CA -0.191 58.011 58.200 0.004 0.000 1.048 24 S CB 0.436 63.637 63.200 0.002 0.000 0.900 24 S HN 0.481 nan 8.310 nan 0.000 0.505 25 S N 3.651 119.353 115.700 0.003 0.000 2.575 25 S HA 0.147 4.617 4.470 0.000 0.000 0.215 25 S C 1.475 176.077 174.600 0.002 0.000 0.966 25 S CA -0.171 58.031 58.200 0.003 0.000 0.911 25 S CB 0.002 63.204 63.200 0.003 0.000 0.780 25 S HN 0.712 nan 8.310 nan 0.000 0.514 26 K N 1.197 121.597 120.400 0.001 0.000 2.283 26 K HA -0.063 4.257 4.320 0.000 0.000 0.202 26 K C 1.888 178.488 176.600 -0.000 0.000 1.048 26 K CA 0.809 57.095 56.287 -0.000 0.000 0.948 26 K CB 0.037 32.536 32.500 -0.002 0.000 0.742 26 K HN 0.138 nan 8.250 nan 0.000 0.458 27 E N 0.430 120.630 120.200 -0.000 0.000 2.274 27 E HA -0.089 4.261 4.350 0.000 0.000 0.194 27 E C 1.460 178.060 176.600 0.000 0.000 0.996 27 E CA 1.243 57.642 56.400 -0.001 0.000 0.840 27 E CB 0.174 29.874 29.700 -0.001 0.000 0.772 27 E HN 0.215 nan 8.360 nan 0.000 0.491 28 S N -1.338 114.363 115.700 0.002 0.000 2.523 28 S HA 0.021 4.491 4.470 0.000 0.000 0.217 28 S C 1.890 176.496 174.600 0.010 0.000 0.996 28 S CA 0.390 58.592 58.200 0.004 0.000 0.921 28 S CB -0.147 63.055 63.200 0.003 0.000 0.829 28 S HN 0.239 nan 8.310 nan 0.000 0.495 29 S N 2.314 118.019 115.700 0.008 0.000 2.387 29 S HA -0.252 4.218 4.470 0.000 0.000 0.230 29 S C 1.817 176.427 174.600 0.016 0.000 1.035 29 S CA 1.432 59.638 58.200 0.011 0.000 1.014 29 S CB -0.756 62.447 63.200 0.004 0.000 0.836 29 S HN 0.700 nan 8.310 nan 0.000 0.466 30 E N 1.300 121.505 120.200 0.009 0.000 2.106 30 E HA -0.064 4.286 4.350 0.000 0.000 0.192 30 E C 2.155 178.771 176.600 0.026 0.000 0.984 30 E CA 0.946 57.351 56.400 0.008 0.000 0.806 30 E CB -0.476 29.223 29.700 -0.002 0.000 0.750 30 E HN 0.711 nan 8.360 nan 0.000 0.458 31 A N 1.167 124.004 122.820 0.028 0.000 1.897 31 A HA -0.096 4.224 4.320 0.000 0.000 0.215 31 A C 2.149 179.779 177.584 0.077 0.000 1.181 31 A CA 1.101 53.162 52.037 0.042 0.000 0.620 31 A CB -0.348 18.660 19.000 0.014 0.000 0.821 31 A HN 0.146 nan 8.150 nan 0.000 0.443 32 R N -0.244 120.294 120.500 0.065 0.000 2.096 32 R HA -0.090 4.250 4.340 0.000 0.000 0.235 32 R C 2.092 178.470 176.300 0.131 0.000 1.127 32 R CA 1.636 57.793 56.100 0.095 0.000 0.968 32 R CB -0.207 30.129 30.300 0.060 0.000 0.861 32 R HN 0.467 nan 8.270 nan 0.000 0.440 33 K N -0.590 119.867 120.400 0.094 0.000 2.137 33 K HA 0.006 4.326 4.320 0.000 0.000 0.202 33 K C 2.130 178.808 176.600 0.130 0.000 1.052 33 K CA 0.951 57.292 56.287 0.092 0.000 0.961 33 K CB -0.030 32.498 32.500 0.047 0.000 0.741 33 K HN 0.238 nan 8.250 nan 0.000 0.452 34 G N 0.861 109.736 108.800 0.125 0.000 2.450 34 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 34 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 34 G C 1.312 176.364 174.900 0.254 0.000 1.130 34 G CA 0.431 45.625 45.100 0.156 0.000 0.760 34 G HN 0.255 nan 8.290 nan 0.000 0.557 35 F N 1.513 121.507 119.950 0.074 0.000 2.084 35 F HA -0.057 4.470 4.527 0.000 0.000 0.296 35 F C 2.970 178.808 175.800 0.064 0.000 1.111 35 F CA 1.481 59.517 58.000 0.060 0.000 1.224 35 F CB 0.052 39.074 39.000 0.036 0.000 0.991 35 F HN 0.151 nan 8.300 nan 0.000 0.471 36 S N -0.433 115.259 115.700 -0.014 0.000 2.383 36 S HA -0.282 4.188 4.470 0.000 0.000 0.229 36 S C 1.651 176.198 174.600 -0.087 0.000 1.030 36 S CA 1.520 59.644 58.200 -0.127 0.000 1.002 36 S CB -0.770 62.428 63.200 -0.003 0.000 0.829 36 S HN 0.631 nan 8.310 nan 0.000 0.467 37 Y N 1.638 121.893 120.300 -0.076 0.000 2.293 37 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 37 Y C 1.996 177.853 175.900 -0.071 0.000 1.137 37 Y CA 0.972 59.039 58.100 -0.055 0.000 1.202 37 Y CB -0.314 38.136 38.460 -0.017 0.000 0.990 37 Y HN 0.204 nan 8.280 nan 0.000 0.537 38 L N -0.620 120.573 121.223 -0.050 0.000 2.056 38 L HA -0.093 4.248 4.340 0.000 0.000 0.207 38 L C 2.205 178.936 176.870 -0.232 0.000 1.078 38 L CA 1.512 56.288 54.840 -0.105 0.000 0.749 38 L CB -1.063 41.015 42.059 0.032 0.000 0.901 38 L HN 0.131 nan 8.230 nan 0.000 0.433 39 V N -0.602 119.119 119.914 -0.322 0.000 2.343 39 V HA -0.283 3.837 4.120 0.000 0.000 0.247 39 V C 2.447 178.398 176.094 -0.239 0.000 1.051 39 V CA 2.233 64.343 62.300 -0.317 0.000 1.036 39 V CB -1.001 30.570 31.823 -0.419 0.000 0.654 39 V HN 0.529 nan 8.190 nan 0.000 0.451 40 T N 0.099 114.499 114.554 -0.256 0.000 2.857 40 T HA -0.051 4.299 4.350 0.000 0.000 0.266 40 T C 2.032 176.572 174.700 -0.266 0.000 1.048 40 T CA 1.385 63.347 62.100 -0.230 0.000 1.139 40 T CB -0.302 68.439 68.868 -0.212 0.000 0.874 40 T HN 0.552 nan 8.240 nan 0.000 0.455 41 A N 1.322 123.904 122.820 -0.397 0.000 1.898 41 A HA -0.079 4.241 4.320 0.000 0.000 0.216 41 A C 2.522 179.990 177.584 -0.192 0.000 1.181 41 A CA 1.823 53.650 52.037 -0.350 0.000 0.620 41 A CB -1.115 17.592 19.000 -0.488 0.000 0.819 41 A HN 0.448 nan 8.150 nan 0.000 0.442 42 T N -0.262 114.189 114.554 -0.170 0.000 2.867 42 T HA -0.092 4.258 4.350 0.000 0.000 0.268 42 T C 1.952 176.598 174.700 -0.090 0.000 1.057 42 T CA 1.843 63.878 62.100 -0.109 0.000 1.136 42 T CB -0.412 68.398 68.868 -0.098 0.000 0.874 42 T HN 0.538 nan 8.240 nan 0.000 0.466 43 T N 1.733 116.226 114.554 -0.103 0.000 2.777 43 T HA -0.086 4.264 4.350 0.000 0.000 0.266 43 T C 2.317 176.982 174.700 -0.058 0.000 1.040 43 T CA 1.451 63.507 62.100 -0.074 0.000 1.141 43 T CB -0.611 68.208 68.868 -0.082 0.000 0.868 43 T HN 0.371 nan 8.240 nan 0.000 0.444 44 T N 1.860 116.369 114.554 -0.075 0.000 2.720 44 T HA -0.080 4.270 4.350 0.000 0.000 0.268 44 T C 2.139 176.822 174.700 -0.029 0.000 1.037 44 T CA 0.925 62.992 62.100 -0.055 0.000 1.144 44 T CB -0.510 68.313 68.868 -0.074 0.000 0.864 44 T HN 0.127 nan 8.240 nan 0.000 0.444 45 V N 1.173 121.067 119.914 -0.034 0.000 2.427 45 V HA -0.062 4.058 4.120 0.000 0.000 0.248 45 V C 2.799 178.910 176.094 0.028 0.000 1.051 45 V CA 1.871 64.168 62.300 -0.005 0.000 1.048 45 V CB -1.239 30.570 31.823 -0.022 0.000 0.666 45 V HN 0.595 nan 8.190 nan 0.000 0.456 46 G N -0.238 108.566 108.800 0.007 0.000 2.433 46 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 46 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 46 G C 1.689 176.641 174.900 0.088 0.000 1.186 46 G CA 1.231 46.352 45.100 0.035 0.000 0.779 46 G HN 0.366 nan 8.290 nan 0.000 0.543 47 V N 1.603 121.541 119.914 0.040 0.000 2.407 47 V HA -0.136 3.984 4.120 0.000 0.000 0.248 47 V C 3.327 179.443 176.094 0.036 0.000 1.055 47 V CA 2.008 64.326 62.300 0.031 0.000 1.049 47 V CB -0.819 31.003 31.823 -0.000 0.000 0.662 47 V HN 0.491 nan 8.190 nan 0.000 0.455 48 A N -0.724 122.120 122.820 0.040 0.000 1.902 48 A HA -0.281 4.039 4.320 0.000 0.000 0.217 48 A C 2.159 179.777 177.584 0.057 0.000 1.181 48 A CA 2.164 54.221 52.037 0.033 0.000 0.623 48 A CB -0.806 18.212 19.000 0.031 0.000 0.818 48 A HN 0.658 nan 8.150 nan 0.000 0.443 49 Y N 0.733 121.023 120.300 -0.017 0.000 2.097 49 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 49 Y C 2.658 178.554 175.900 -0.007 0.000 1.152 49 Y CA 1.642 59.735 58.100 -0.011 0.000 1.136 49 Y CB -0.717 37.736 38.460 -0.011 0.000 0.975 49 Y HN 0.308 nan 8.280 nan 0.000 0.498 50 A N 0.816 123.652 122.820 0.027 0.000 1.883 50 A HA -0.190 4.130 4.320 0.000 0.000 0.217 50 A C 2.457 179.972 177.584 -0.115 0.000 1.186 50 A CA 2.459 54.455 52.037 -0.068 0.000 0.624 50 A CB -1.682 17.349 19.000 0.051 0.000 0.822 50 A HN 0.698 nan 8.150 nan 0.000 0.444 51 A N -0.333 122.446 122.820 -0.069 0.000 1.902 51 A HA -0.175 4.145 4.320 0.000 0.000 0.217 51 A C 2.173 179.701 177.584 -0.093 0.000 1.181 51 A CA 2.012 54.004 52.037 -0.074 0.000 0.623 51 A CB -0.473 18.494 19.000 -0.054 0.000 0.818 51 A HN 0.557 nan 8.150 nan 0.000 0.443 52 K N -0.239 120.097 120.400 -0.106 0.000 2.057 52 K HA -0.191 4.129 4.320 0.000 0.000 0.207 52 K C 1.697 178.219 176.600 -0.130 0.000 1.049 52 K CA 1.570 57.795 56.287 -0.103 0.000 0.931 52 K CB -0.340 32.104 32.500 -0.094 0.000 0.714 52 K HN 0.481 nan 8.250 nan 0.000 0.440 53 N N 0.617 119.183 118.700 -0.222 0.000 2.058 53 N HA -0.140 4.600 4.740 0.000 0.000 0.191 53 N C 1.992 177.455 175.510 -0.078 0.000 1.037 53 N CA 1.493 54.419 53.050 -0.206 0.000 0.848 53 N CB -0.220 38.054 38.487 -0.356 0.000 1.021 53 N HN 0.019 nan 8.380 nan 0.000 0.422 54 V N 1.318 121.199 119.914 -0.055 0.000 2.287 54 V HA -0.176 3.944 4.120 0.000 0.000 0.248 54 V C 2.549 178.693 176.094 0.085 0.000 1.053 54 V CA 1.241 63.567 62.300 0.043 0.000 1.027 54 V CB -0.570 31.245 31.823 -0.013 0.000 0.646 54 V HN 0.057 nan 8.190 nan 0.000 0.447 55 V N 1.101 121.001 119.914 -0.022 0.000 2.343 55 V HA -0.237 3.883 4.120 0.000 0.000 0.247 55 V C 2.713 178.839 176.094 0.054 0.000 1.051 55 V CA 2.374 64.661 62.300 -0.023 0.000 1.036 55 V CB -0.803 30.985 31.823 -0.058 0.000 0.654 55 V HN 0.782 nan 8.190 nan 0.000 0.451 56 S N -0.755 114.960 115.700 0.025 0.000 2.447 56 S HA -0.235 4.235 4.470 0.000 0.000 0.233 56 S C 1.837 176.467 174.600 0.050 0.000 1.006 56 S CA 1.322 59.537 58.200 0.025 0.000 0.957 56 S CB -0.346 62.847 63.200 -0.011 0.000 0.773 56 S HN 0.693 nan 8.310 nan 0.000 0.507 57 Q N -0.189 119.664 119.800 0.088 0.000 2.049 57 Q HA 0.053 4.393 4.340 0.000 0.000 0.198 57 Q C 1.713 177.748 176.000 0.059 0.000 0.971 57 Q CA 1.462 57.300 55.803 0.059 0.000 0.833 57 Q CB -0.300 28.472 28.738 0.058 0.000 0.896 57 Q HN 0.600 nan 8.270 nan 0.000 0.434 58 F N -0.073 119.855 119.950 -0.035 0.000 2.134 58 F HA -0.204 4.323 4.527 0.000 0.000 0.299 58 F C 2.272 178.055 175.800 -0.028 0.000 1.097 58 F CA 0.796 58.778 58.000 -0.030 0.000 1.264 58 F CB -0.627 38.356 39.000 -0.028 0.000 1.001 58 F HN -0.125 nan 8.300 nan 0.000 0.479 59 V N -1.096 118.916 119.914 0.164 0.000 2.332 59 V HA -0.310 3.810 4.120 0.000 0.000 0.248 59 V C 2.547 178.660 176.094 0.031 0.000 1.055 59 V CA 2.085 64.430 62.300 0.074 0.000 1.038 59 V CB -0.964 30.885 31.823 0.045 0.000 0.651 59 V HN 0.424 nan 8.190 nan 0.000 0.450 60 S N 0.556 116.267 115.700 0.019 0.000 2.383 60 S HA -0.211 4.259 4.470 0.000 0.000 0.229 60 S C 2.267 176.849 174.600 -0.029 0.000 1.030 60 S CA 1.985 60.179 58.200 -0.010 0.000 1.002 60 S CB -0.439 62.751 63.200 -0.017 0.000 0.829 60 S HN 0.839 nan 8.310 nan 0.000 0.467 61 S N 0.505 116.178 115.700 -0.046 0.000 2.442 61 S HA -0.012 4.458 4.470 0.000 0.000 0.236 61 S C 1.739 176.311 174.600 -0.046 0.000 1.007 61 S CA 1.148 59.304 58.200 -0.073 0.000 0.965 61 S CB -0.504 62.613 63.200 -0.139 0.000 0.773 61 S HN 0.612 nan 8.310 nan 0.000 0.504 62 M N 1.321 120.907 119.600 -0.022 0.000 2.541 62 M HA 0.211 4.691 4.480 0.000 0.000 0.252 62 M C 0.632 176.919 176.300 -0.022 0.000 1.125 62 M CA -0.033 55.257 55.300 -0.016 0.000 1.091 62 M CB 0.043 32.643 32.600 -0.000 0.000 1.420 62 M HN 0.175 nan 8.290 nan 0.000 0.486 63 S N 0.848 116.533 115.700 -0.024 0.000 2.600 63 S HA 0.441 4.911 4.470 0.000 0.000 0.265 63 S C 0.245 174.824 174.600 -0.034 0.000 1.325 63 S CA -0.800 57.383 58.200 -0.028 0.000 1.002 63 S CB 0.834 64.018 63.200 -0.027 0.000 0.921 63 S HN 0.413 nan 8.310 nan 0.000 0.554 64 A N 2.404 125.202 122.820 -0.037 0.000 2.580 64 A HA 0.261 4.581 4.320 0.000 0.000 0.244 64 A C 0.822 178.382 177.584 -0.040 0.000 1.045 64 A CA -0.141 51.871 52.037 -0.041 0.000 0.761 64 A CB -0.538 18.434 19.000 -0.048 0.000 0.962 64 A HN 0.856 nan 8.150 nan 0.000 0.512 65 S N 2.321 117.997 115.700 -0.040 0.000 2.600 65 S HA 0.472 4.942 4.470 0.000 0.000 0.265 65 S C 1.463 176.041 174.600 -0.037 0.000 1.325 65 S CA -0.236 57.941 58.200 -0.039 0.000 1.002 65 S CB 1.128 64.305 63.200 -0.038 0.000 0.921 65 S HN 1.654 nan 8.310 nan 0.000 0.554 66 A N 1.310 124.110 122.820 -0.034 0.000 1.986 66 A HA -0.196 4.124 4.320 0.000 0.000 0.220 66 A C 1.908 179.474 177.584 -0.030 0.000 1.171 66 A CA 1.809 53.827 52.037 -0.031 0.000 0.640 66 A CB -1.089 17.894 19.000 -0.028 0.000 0.811 66 A HN 0.983 nan 8.150 nan 0.000 0.451 67 D N -0.421 119.961 120.400 -0.030 0.000 2.224 67 D HA -0.065 4.575 4.640 0.000 0.000 0.205 67 D C 1.650 177.930 176.300 -0.033 0.000 0.965 67 D CA 1.301 55.284 54.000 -0.028 0.000 0.852 67 D CB -0.543 40.242 40.800 -0.025 0.000 0.947 67 D HN 0.283 nan 8.370 nan 0.000 0.494 68 V N 0.898 120.789 119.914 -0.039 0.000 2.719 68 V HA -0.080 4.040 4.120 0.000 0.000 0.252 68 V C 2.375 178.433 176.094 -0.059 0.000 1.065 68 V CA 0.786 63.056 62.300 -0.050 0.000 1.086 68 V CB -0.312 31.480 31.823 -0.051 0.000 0.700 68 V HN 0.191 nan 8.190 nan 0.000 0.467 69 L N 0.110 121.302 121.223 -0.051 0.000 2.591 69 L HA 0.236 4.576 4.340 0.000 0.000 0.228 69 L C 2.246 179.089 176.870 -0.044 0.000 1.133 69 L CA 0.523 55.331 54.840 -0.053 0.000 0.880 69 L CB -0.504 41.528 42.059 -0.045 0.000 1.033 69 L HN 0.268 nan 8.230 nan 0.000 0.450 70 A N 0.710 123.507 122.820 -0.038 0.000 2.209 70 A HA -0.037 4.283 4.320 0.000 0.000 0.212 70 A C 1.683 179.254 177.584 -0.023 0.000 1.158 70 A CA 0.293 52.315 52.037 -0.026 0.000 0.742 70 A CB -0.353 18.634 19.000 -0.020 0.000 0.790 70 A HN 0.532 nan 8.150 nan 0.000 0.472 71 M N -1.383 118.192 119.600 -0.041 0.000 7.318 71 M HA -0.318 4.162 4.480 0.000 0.000 0.064 71 M C 0.328 176.635 176.300 0.013 0.000 0.480 71 M CA 1.859 57.132 55.300 -0.044 0.000 1.311 71 M CB -1.751 30.810 32.600 -0.066 0.000 0.421 71 M HN 1.724 nan 8.290 nan 0.000 0.164 72 S N -2.181 113.554 115.700 0.059 0.000 2.908 72 S HA 0.178 4.648 4.470 0.000 0.000 0.242 72 S C -0.826 173.929 174.600 0.258 0.000 0.603 72 S CA -0.437 57.832 58.200 0.114 0.000 1.070 72 S CB -0.271 62.977 63.200 0.079 0.000 1.313 72 S HN 0.964 nan 8.310 nan 0.000 0.581 73 K N 1.082 121.600 120.400 0.197 0.000 2.136 73 K HA 0.681 5.001 4.320 0.000 0.000 0.237 73 K C 0.004 176.638 176.600 0.057 0.000 1.048 73 K CA -0.236 56.156 56.287 0.175 0.000 0.880 73 K CB 0.361 32.878 32.500 0.029 0.000 1.105 73 K HN 0.685 nan 8.250 nan 0.000 0.507 74 I N 0.320 120.763 120.570 -0.212 0.000 2.607 74 I HA 0.127 4.297 4.170 0.000 0.000 0.290 74 I C -1.292 174.616 176.117 -0.349 0.000 1.129 74 I CA -0.524 60.604 61.300 -0.287 0.000 1.042 74 I CB 1.820 39.546 38.000 -0.457 0.000 1.242 74 I HN 0.576 nan 8.210 nan 0.000 0.421 75 E N 7.814 127.857 120.200 -0.262 0.000 2.174 75 E HA 0.522 4.872 4.350 0.000 0.000 0.282 75 E C -1.050 175.350 176.600 -0.333 0.000 0.992 75 E CA -0.525 55.715 56.400 -0.266 0.000 0.803 75 E CB 2.271 31.867 29.700 -0.172 0.000 1.090 75 E HN 0.451 nan 8.360 nan 0.000 0.396 76 I N 2.409 122.741 120.570 -0.397 0.000 2.509 76 I HA 0.236 4.406 4.170 0.000 0.000 0.293 76 I C -0.094 175.827 176.117 -0.327 0.000 1.020 76 I CA -0.915 60.105 61.300 -0.467 0.000 1.088 76 I CB 1.867 39.447 38.000 -0.700 0.000 1.267 76 I HN 0.288 nan 8.210 nan 0.000 0.430 77 K N 5.831 126.092 120.400 -0.232 0.000 2.250 77 K HA 0.340 4.660 4.320 0.000 0.000 0.280 77 K C 0.739 177.262 176.600 -0.129 0.000 1.098 77 K CA -0.298 55.906 56.287 -0.138 0.000 0.916 77 K CB 0.586 33.052 32.500 -0.057 0.000 1.209 77 K HN 0.642 nan 8.250 nan 0.000 0.461 78 L N 2.166 123.254 121.223 -0.224 0.000 2.131 78 L HA -0.217 4.123 4.340 0.000 0.000 0.210 78 L C 2.229 179.113 176.870 0.023 0.000 1.092 78 L CA 1.300 55.947 54.840 -0.322 0.000 0.759 78 L CB -0.484 41.202 42.059 -0.621 0.000 0.903 78 L HN 0.678 nan 8.230 nan 0.000 0.435 79 S N -0.977 114.751 115.700 0.047 0.000 2.399 79 S HA -0.170 4.300 4.470 0.000 0.000 0.231 79 S C 1.367 176.054 174.600 0.144 0.000 1.022 79 S CA 1.197 59.468 58.200 0.119 0.000 0.983 79 S CB -0.434 62.809 63.200 0.073 0.000 0.803 79 S HN 0.379 nan 8.310 nan 0.000 0.480 80 D N 1.524 121.995 120.400 0.118 0.000 2.378 80 D HA 0.154 4.794 4.640 0.000 0.000 0.222 80 D C 0.206 176.615 176.300 0.181 0.000 0.980 80 D CA 0.514 54.592 54.000 0.130 0.000 0.907 80 D CB -0.257 40.612 40.800 0.115 0.000 0.899 80 D HN 0.511 nan 8.370 nan 0.000 0.527 81 I N 1.719 122.446 120.570 0.262 0.000 2.371 81 I HA 0.234 4.404 4.170 0.000 0.000 0.282 81 I C -2.329 174.039 176.117 0.418 0.000 1.031 81 I CA -2.181 59.323 61.300 0.339 0.000 1.180 81 I CB 1.582 39.863 38.000 0.468 0.000 1.336 81 I HN -0.388 nan 8.210 nan 0.000 0.467 82 P HA 0.009 nan 4.420 nan 0.000 0.270 82 P C -0.214 177.124 177.300 0.063 0.000 1.223 82 P CA -0.330 62.878 63.100 0.180 0.000 0.785 82 P CB 0.562 32.302 31.700 0.068 0.000 0.923 83 E N 0.899 120.916 120.200 -0.304 0.000 2.415 83 E HA 0.192 4.542 4.350 0.000 0.000 0.263 83 E C 1.050 177.452 176.600 -0.329 0.000 0.995 83 E CA 0.926 56.858 56.400 -0.780 0.000 0.915 83 E CB -0.498 28.783 29.700 -0.699 0.000 0.951 83 E HN 0.733 nan 8.360 nan 0.000 0.449 84 G N 4.051 112.688 108.800 -0.272 0.000 2.217 84 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 84 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 84 G C 0.225 175.070 174.900 -0.091 0.000 0.990 84 G CA 0.434 45.442 45.100 -0.153 0.000 0.627 84 G HN 0.550 nan 8.290 nan 0.000 0.522 85 K N 0.615 120.990 120.400 -0.042 0.000 2.183 85 K HA 0.500 4.820 4.320 0.000 0.000 0.274 85 K C -0.393 176.221 176.600 0.024 0.000 1.009 85 K CA -0.607 55.675 56.287 -0.008 0.000 0.888 85 K CB 0.437 32.956 32.500 0.032 0.000 1.078 85 K HN 0.163 nan 8.250 nan 0.000 0.459 86 N N 4.015 122.688 118.700 -0.045 0.000 2.425 86 N HA 0.234 4.974 4.740 0.000 0.000 0.268 86 N C -1.345 174.107 175.510 -0.096 0.000 0.991 86 N CA -0.605 52.405 53.050 -0.067 0.000 0.931 86 N CB 0.839 39.204 38.487 -0.204 0.000 1.130 86 N HN 0.463 nan 8.380 nan 0.000 0.493 87 M N 3.985 123.569 119.600 -0.026 0.000 2.227 87 M HA 0.640 5.120 4.480 0.000 0.000 0.335 87 M C -1.261 174.893 176.300 -0.244 0.000 1.053 87 M CA -0.725 54.469 55.300 -0.176 0.000 0.973 87 M CB 1.468 33.989 32.600 -0.133 0.000 1.623 87 M HN 0.566 nan 8.290 nan 0.000 0.434 88 A N 4.913 127.543 122.820 -0.316 0.000 2.290 88 A HA 0.810 5.130 4.320 0.000 0.000 0.310 88 A C -1.475 175.880 177.584 -0.381 0.000 1.202 88 A CA -0.342 51.665 52.037 -0.051 0.000 0.837 88 A CB 0.135 19.234 19.000 0.165 0.000 1.139 88 A HN 0.760 nan 8.150 nan 0.000 0.509 89 F N 0.638 120.683 119.950 0.158 0.000 2.563 89 F HA 0.480 5.007 4.527 -0.000 0.000 0.316 89 F C 0.455 176.324 175.800 0.116 0.000 1.076 89 F CA -0.673 57.387 58.000 0.099 0.000 0.921 89 F CB 2.314 41.343 39.000 0.047 0.000 1.209 89 F HN 0.511 nan 8.300 nan 0.000 0.462 90 K N 2.123 122.697 120.400 0.289 0.000 2.263 90 K HA 0.185 4.505 4.320 0.000 0.000 0.282 90 K C -1.740 175.033 176.600 0.289 0.000 1.089 90 K CA -0.337 56.080 56.287 0.217 0.000 0.907 90 K CB 0.529 33.112 32.500 0.138 0.000 1.148 90 K HN 0.663 nan 8.250 nan 0.000 0.470 91 W N 5.772 127.097 121.300 0.042 0.000 2.463 91 W HA 0.297 4.957 4.660 0.000 0.000 0.316 91 W C -0.703 175.809 176.519 -0.011 0.000 1.004 91 W CA -0.883 56.468 57.345 0.009 0.000 1.309 91 W CB 0.469 29.927 29.460 -0.003 0.000 1.288 91 W HN 0.747 nan 8.180 nan 0.000 0.423 92 R N 4.160 124.558 120.500 -0.171 0.000 3.332 92 R HA -0.154 4.186 4.340 0.000 0.000 0.263 92 R C 1.240 177.454 176.300 -0.143 0.000 1.053 92 R CA 1.065 57.007 56.100 -0.264 0.000 0.705 92 R CB -1.525 28.448 30.300 -0.544 0.000 1.166 92 R HN 1.269 nan 8.270 nan 0.000 0.427 93 G N -0.455 108.310 108.800 -0.058 0.000 2.205 93 G HA2 -0.415 3.545 3.960 0.000 0.000 0.269 93 G HA3 -0.415 3.545 3.960 0.000 0.000 0.269 93 G C 0.149 175.028 174.900 -0.035 0.000 0.977 93 G CA 1.367 46.445 45.100 -0.037 0.000 0.652 93 G HN 0.426 nan 8.290 nan 0.000 0.539 94 K N 0.417 120.793 120.400 -0.040 0.000 2.267 94 K HA 0.556 4.876 4.320 0.000 0.000 0.246 94 K C -2.706 173.894 176.600 0.001 0.000 0.954 94 K CA -2.290 53.970 56.287 -0.046 0.000 0.824 94 K CB 2.113 34.561 32.500 -0.086 0.000 1.167 94 K HN -0.070 nan 8.250 nan 0.000 0.431 95 P HA 0.104 nan 4.420 nan 0.000 0.275 95 P C -1.407 175.847 177.300 -0.076 0.000 1.228 95 P CA -0.515 62.557 63.100 -0.046 0.000 0.786 95 P CB 0.549 32.154 31.700 -0.159 0.000 0.927 96 L N 4.142 125.432 121.223 0.111 0.000 2.343 96 L HA 0.543 4.883 4.340 0.000 0.000 0.278 96 L C -1.547 175.531 176.870 0.345 0.000 0.996 96 L CA -0.447 54.491 54.840 0.163 0.000 0.831 96 L CB 0.192 42.401 42.059 0.250 0.000 1.232 96 L HN 0.067 nan 8.230 nan 0.000 0.413 97 F N 4.856 124.873 119.950 0.112 0.000 2.394 97 F HA 0.596 5.123 4.527 0.000 0.000 0.340 97 F C 0.164 176.059 175.800 0.159 0.000 1.105 97 F CA -1.009 57.070 58.000 0.132 0.000 1.124 97 F CB 1.783 40.831 39.000 0.080 0.000 1.145 97 F HN 0.121 nan 8.300 nan 0.000 0.505 98 V N 4.647 124.817 119.914 0.428 0.000 2.419 98 V HA 0.414 4.534 4.120 0.000 0.000 0.287 98 V C -0.317 176.011 176.094 0.390 0.000 1.017 98 V CA -0.857 61.648 62.300 0.341 0.000 0.844 98 V CB 1.670 33.673 31.823 0.299 0.000 1.011 98 V HN 0.688 nan 8.190 nan 0.000 0.429 99 R N 2.734 123.464 120.500 0.382 0.000 2.437 99 R HA 0.454 4.794 4.340 0.000 0.000 0.310 99 R C -0.526 175.942 176.300 0.281 0.000 0.955 99 R CA -0.647 55.632 56.100 0.298 0.000 0.851 99 R CB 1.038 31.462 30.300 0.207 0.000 1.161 99 R HN 0.885 nan 8.270 nan 0.000 0.446 100 H N 4.970 124.032 119.070 -0.014 0.000 2.846 100 H HA 0.201 4.757 4.556 0.000 0.000 0.278 100 H C -0.343 174.791 175.328 -0.323 0.000 1.117 100 H CA -0.517 55.222 56.048 -0.516 0.000 1.406 100 H CB 0.452 29.903 29.762 -0.518 0.000 1.445 100 H HN 0.352 nan 8.280 nan 0.000 0.469 101 R N 2.572 122.997 120.500 -0.126 0.000 2.500 101 R HA 0.139 4.479 4.340 0.000 0.000 0.275 101 R C 0.357 176.549 176.300 -0.180 0.000 1.051 101 R CA -0.436 55.593 56.100 -0.118 0.000 1.088 101 R CB 1.201 31.475 30.300 -0.042 0.000 1.063 101 R HN 0.632 nan 8.270 nan 0.000 0.511 102 T N -2.050 112.413 114.554 -0.152 0.000 2.881 102 T HA 0.139 4.489 4.350 0.000 0.000 0.278 102 T C 1.163 175.809 174.700 -0.090 0.000 0.982 102 T CA -0.851 61.160 62.100 -0.148 0.000 0.989 102 T CB 1.475 70.266 68.868 -0.127 0.000 1.058 102 T HN 0.619 nan 8.240 nan 0.000 0.529 103 K N 0.799 121.153 120.400 -0.076 0.000 2.057 103 K HA -0.166 4.154 4.320 0.000 0.000 0.207 103 K C 2.191 178.772 176.600 -0.031 0.000 1.049 103 K CA 1.621 57.881 56.287 -0.045 0.000 0.931 103 K CB -0.253 32.224 32.500 -0.038 0.000 0.714 103 K HN 0.762 nan 8.250 nan 0.000 0.440 104 K N 0.363 120.741 120.400 -0.037 0.000 2.063 104 K HA -0.183 4.137 4.320 0.000 0.000 0.208 104 K C 1.795 178.385 176.600 -0.017 0.000 1.048 104 K CA 1.778 58.049 56.287 -0.025 0.000 0.928 104 K CB -0.287 32.194 32.500 -0.031 0.000 0.713 104 K HN 0.268 nan 8.250 nan 0.000 0.442 105 E N 1.189 121.373 120.200 -0.026 0.000 2.051 105 E HA -0.127 4.223 4.350 0.000 0.000 0.192 105 E C 2.205 178.808 176.600 0.006 0.000 0.991 105 E CA 1.345 57.738 56.400 -0.012 0.000 0.799 105 E CB -0.265 29.418 29.700 -0.028 0.000 0.748 105 E HN 0.317 nan 8.360 nan 0.000 0.449 106 I N 1.777 122.347 120.570 0.000 0.000 2.163 106 I HA -0.288 3.882 4.170 0.000 0.000 0.243 106 I C 1.872 178.003 176.117 0.023 0.000 1.085 106 I CA 1.124 62.435 61.300 0.018 0.000 1.347 106 I CB -0.329 37.678 38.000 0.012 0.000 1.044 106 I HN 0.054 nan 8.210 nan 0.000 0.408 107 D N 0.444 120.853 120.400 0.015 0.000 2.144 107 D HA -0.165 4.475 4.640 0.000 0.000 0.200 107 D C 2.274 178.586 176.300 0.020 0.000 0.978 107 D CA 1.096 55.108 54.000 0.019 0.000 0.833 107 D CB -0.273 40.534 40.800 0.012 0.000 0.961 107 D HN 0.466 nan 8.370 nan 0.000 0.470 108 Q N 0.386 120.197 119.800 0.019 0.000 2.050 108 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 108 Q C 1.804 177.821 176.000 0.029 0.000 0.980 108 Q CA 0.854 56.673 55.803 0.028 0.000 0.840 108 Q CB -0.005 28.753 28.738 0.034 0.000 0.898 108 Q HN 0.209 nan 8.270 nan 0.000 0.424 109 E N 0.279 120.494 120.200 0.025 0.000 2.409 109 E HA -0.090 4.260 4.350 0.000 0.000 0.198 109 E C 1.632 178.203 176.600 -0.049 0.000 1.024 109 E CA 0.785 57.188 56.400 0.005 0.000 0.861 109 E CB -0.068 29.646 29.700 0.024 0.000 0.788 109 E HN 0.352 nan 8.360 nan 0.000 0.521 110 A N 1.143 123.954 122.820 -0.014 0.000 1.898 110 A HA 0.109 4.429 4.320 0.000 0.000 0.214 110 A C 1.938 179.519 177.584 -0.006 0.000 1.183 110 A CA 1.134 53.169 52.037 -0.004 0.000 0.622 110 A CB -0.085 18.948 19.000 0.056 0.000 0.824 110 A HN 0.160 nan 8.150 nan 0.000 0.444 111 A N 0.364 123.190 122.820 0.011 0.000 3.117 111 A HA 0.515 4.835 4.320 0.000 0.000 0.255 111 A C -0.168 177.424 177.584 0.013 0.000 1.583 111 A CA -0.202 51.849 52.037 0.022 0.000 1.234 111 A CB -0.835 18.183 19.000 0.029 0.000 1.076 111 A HN 0.264 nan 8.150 nan 0.000 0.653 112 V N 0.315 120.219 119.914 -0.018 0.000 2.417 112 V HA 0.174 4.294 4.120 0.000 0.000 0.291 112 V C 0.174 176.266 176.094 -0.003 0.000 1.024 112 V CA -0.814 61.479 62.300 -0.011 0.000 0.861 112 V CB 1.312 33.114 31.823 -0.035 0.000 0.985 112 V HN 0.665 nan 8.190 nan 0.000 0.436 113 E N 2.815 123.024 120.200 0.015 0.000 1.943 113 E HA -0.005 4.345 4.350 0.000 0.000 0.254 113 E C 0.906 177.515 176.600 0.015 0.000 1.239 113 E CA -0.181 56.232 56.400 0.021 0.000 1.027 113 E CB 0.455 30.168 29.700 0.022 0.000 1.087 113 E HN 0.579 nan 8.360 nan 0.000 0.437 114 V N 2.189 122.118 119.914 0.023 0.000 3.284 114 V HA -0.250 3.870 4.120 0.000 0.000 0.273 114 V C 2.153 178.263 176.094 0.026 0.000 1.178 114 V CA 2.080 64.396 62.300 0.026 0.000 1.177 114 V CB -0.678 31.181 31.823 0.061 0.000 0.793 114 V HN 0.611 nan 8.190 nan 0.000 0.536 115 S N -1.095 114.619 115.700 0.025 0.000 2.503 115 S HA -0.006 4.464 4.470 0.000 0.000 0.217 115 S C 1.607 176.214 174.600 0.012 0.000 0.999 115 S CA 0.019 58.231 58.200 0.020 0.000 0.914 115 S CB 0.029 63.242 63.200 0.022 0.000 0.782 115 S HN 0.597 nan 8.310 nan 0.000 0.520 116 Q N 0.633 120.438 119.800 0.008 0.000 2.356 116 Q HA 0.364 4.704 4.340 0.000 0.000 0.205 116 Q C 0.122 176.116 176.000 -0.011 0.000 0.901 116 Q CA 0.021 55.825 55.803 0.002 0.000 0.938 116 Q CB 0.172 28.914 28.738 0.007 0.000 1.081 116 Q HN 0.558 nan 8.270 nan 0.000 0.517 117 L N 1.987 123.203 121.223 -0.013 0.000 2.426 117 L HA 0.155 4.495 4.340 0.000 0.000 0.271 117 L C 1.881 178.740 176.870 -0.019 0.000 1.169 117 L CA -0.071 54.754 54.840 -0.026 0.000 0.836 117 L CB 0.587 42.634 42.059 -0.020 0.000 1.112 117 L HN 0.120 nan 8.230 nan 0.000 0.465 118 R N 0.803 121.285 120.500 -0.030 0.000 2.148 118 R HA -0.070 4.270 4.340 0.000 0.000 0.223 118 R C 0.004 176.301 176.300 -0.006 0.000 1.088 118 R CA 1.067 57.155 56.100 -0.020 0.000 0.985 118 R CB 0.117 30.397 30.300 -0.033 0.000 0.880 118 R HN 0.573 nan 8.270 nan 0.000 0.451 119 D N 1.899 122.298 120.400 -0.002 0.000 2.441 119 D HA 0.240 4.880 4.640 0.000 0.000 0.287 119 D C -2.481 173.831 176.300 0.021 0.000 1.198 119 D CA -2.730 51.280 54.000 0.016 0.000 0.894 119 D CB 1.336 42.153 40.800 0.029 0.000 1.070 119 D HN 0.133 nan 8.370 nan 0.000 0.499 120 P HA 0.024 nan 4.420 nan 0.000 0.260 120 P C -0.634 176.692 177.300 0.044 0.000 1.207 120 P CA 0.226 63.343 63.100 0.028 0.000 0.780 120 P CB 0.574 32.290 31.700 0.027 0.000 0.789 121 Q N 1.414 121.244 119.800 0.051 0.000 2.320 121 Q HA 0.222 4.562 4.340 0.000 0.000 0.272 121 Q C -0.703 175.350 176.000 0.088 0.000 1.023 121 Q CA -0.686 55.163 55.803 0.078 0.000 0.855 121 Q CB 2.166 30.949 28.738 0.074 0.000 1.367 121 Q HN 0.590 nan 8.270 nan 0.000 0.406 122 H N 1.665 120.762 119.070 0.045 0.000 2.562 122 H HA 0.019 4.575 4.556 0.000 0.000 0.352 122 H C 0.308 175.672 175.328 0.061 0.000 1.125 122 H CA 0.634 56.711 56.048 0.048 0.000 1.379 122 H CB 1.531 31.318 29.762 0.042 0.000 1.464 122 H HN 0.842 nan 8.280 nan 0.000 0.563 123 D N 3.210 123.478 120.400 -0.221 0.000 2.149 123 D HA -0.184 4.456 4.640 0.000 0.000 0.194 123 D C 1.991 178.417 176.300 0.210 0.000 1.001 123 D CA 1.328 55.334 54.000 0.010 0.000 0.849 123 D CB 0.020 40.784 40.800 -0.059 0.000 0.939 123 D HN 0.609 nan 8.370 nan 0.000 0.449 124 L N 0.022 121.528 121.223 0.472 0.000 2.633 124 L HA -0.001 4.339 4.340 0.000 0.000 0.235 124 L C 1.560 178.546 176.870 0.194 0.000 1.163 124 L CA 0.668 55.689 54.840 0.301 0.000 0.859 124 L CB -0.311 41.882 42.059 0.224 0.000 0.973 124 L HN 0.139 nan 8.230 nan 0.000 0.451 125 E N -0.275 120.045 120.200 0.200 0.000 2.472 125 E HA 0.025 4.375 4.350 0.000 0.000 0.196 125 E C 1.424 178.096 176.600 0.120 0.000 1.033 125 E CA 0.011 56.488 56.400 0.129 0.000 0.886 125 E CB 0.414 30.186 29.700 0.121 0.000 0.944 125 E HN 0.438 nan 8.360 nan 0.000 0.492 126 R N 0.441 121.028 120.500 0.146 0.000 2.437 126 R HA 0.133 4.473 4.340 0.000 0.000 0.257 126 R C 0.251 176.671 176.300 0.200 0.000 0.927 126 R CA 0.033 56.224 56.100 0.152 0.000 1.078 126 R CB 1.234 31.620 30.300 0.144 0.000 1.161 126 R HN -0.037 nan 8.270 nan 0.000 0.529 127 V N -3.123 116.916 119.914 0.208 0.000 3.078 127 V HA 0.436 4.556 4.120 0.000 0.000 0.311 127 V C 0.148 176.392 176.094 0.250 0.000 1.138 127 V CA -1.090 61.379 62.300 0.281 0.000 1.007 127 V CB 2.744 34.729 31.823 0.270 0.000 1.045 127 V HN -0.116 nan 8.190 nan 0.000 0.432 128 K N 0.183 120.791 120.400 0.347 0.000 2.214 128 K HA 0.354 4.674 4.320 0.000 0.000 0.201 128 K C 0.088 176.848 176.600 0.265 0.000 1.049 128 K CA 0.488 56.946 56.287 0.285 0.000 0.978 128 K CB 0.298 33.028 32.500 0.382 0.000 0.842 128 K HN 0.619 nan 8.250 nan 0.000 0.474 129 K N 1.032 121.638 120.400 0.343 0.000 2.450 129 K HA 0.204 4.524 4.320 0.000 0.000 0.257 129 K C -2.458 174.287 176.600 0.241 0.000 0.953 129 K CA -1.878 54.536 56.287 0.213 0.000 0.844 129 K CB 2.059 34.621 32.500 0.104 0.000 1.103 129 K HN -0.248 nan 8.250 nan 0.000 0.429 130 P HA -0.306 nan 4.420 nan 0.000 0.218 130 P C 1.026 178.368 177.300 0.070 0.000 1.154 130 P CA 1.386 64.557 63.100 0.118 0.000 0.872 130 P CB 0.251 31.999 31.700 0.079 0.000 0.790 131 E N -1.328 118.866 120.200 -0.010 0.000 2.409 131 E HA -0.164 4.186 4.350 0.000 0.000 0.198 131 E C -0.209 176.168 176.600 -0.372 0.000 1.024 131 E CA 0.732 57.014 56.400 -0.197 0.000 0.861 131 E CB -0.524 28.998 29.700 -0.297 0.000 0.788 131 E HN 0.384 nan 8.360 nan 0.000 0.521 132 W N 0.637 122.022 121.300 0.143 0.000 2.538 132 W HA 0.469 5.129 4.660 -0.000 0.000 0.322 132 W C -0.968 175.654 176.519 0.172 0.000 1.028 132 W CA -0.970 56.467 57.345 0.153 0.000 1.228 132 W CB 1.840 31.419 29.460 0.198 0.000 1.356 132 W HN -0.255 nan 8.180 nan 0.000 0.452 133 V N 6.474 126.613 119.914 0.374 0.000 2.448 133 V HA 0.604 4.724 4.120 0.000 0.000 0.295 133 V C -0.686 175.555 176.094 0.246 0.000 1.025 133 V CA -0.853 61.622 62.300 0.291 0.000 0.859 133 V CB 1.005 32.980 31.823 0.253 0.000 0.988 133 V HN 0.466 nan 8.190 nan 0.000 0.431 134 I N 7.828 128.482 120.570 0.140 0.000 2.418 134 I HA 0.531 4.701 4.170 0.000 0.000 0.287 134 I C -0.777 175.387 176.117 0.078 0.000 1.008 134 I CA -0.429 60.874 61.300 0.005 0.000 1.104 134 I CB 1.648 39.376 38.000 -0.452 0.000 1.264 134 I HN 0.420 nan 8.210 nan 0.000 0.438 135 L N 5.795 127.081 121.223 0.106 0.000 2.376 135 L HA 0.573 4.913 4.340 0.000 0.000 0.258 135 L C -0.737 176.095 176.870 -0.062 0.000 1.013 135 L CA -1.052 53.812 54.840 0.040 0.000 0.822 135 L CB 2.474 44.544 42.059 0.018 0.000 1.388 135 L HN 0.317 nan 8.230 nan 0.000 0.413 136 I N 1.610 122.114 120.570 -0.111 0.000 2.337 136 I HA 0.136 4.306 4.170 0.000 0.000 0.291 136 I C 1.081 176.925 176.117 -0.454 0.000 1.046 136 I CA 0.165 61.362 61.300 -0.171 0.000 1.324 136 I CB 0.821 38.774 38.000 -0.078 0.000 1.409 136 I HN 0.753 nan 8.210 nan 0.000 0.494 137 G N 6.647 114.946 108.800 -0.836 0.000 3.197 137 G HA2 0.323 4.283 3.960 0.000 0.000 0.257 137 G HA3 0.323 4.283 3.960 0.000 0.000 0.257 137 G C -0.047 174.443 174.900 -0.683 0.000 0.835 137 G CA -0.027 44.211 45.100 -1.437 0.000 2.001 137 G HN 0.380 nan 8.290 nan 0.000 0.625 138 V N 1.089 120.742 119.914 -0.436 0.000 2.447 138 V HA 0.164 4.284 4.120 0.000 0.000 0.292 138 V C 0.481 176.463 176.094 -0.188 0.000 1.021 138 V CA -1.464 60.690 62.300 -0.243 0.000 0.850 138 V CB 1.257 32.981 31.823 -0.165 0.000 1.005 138 V HN 0.479 nan 8.190 nan 0.000 0.426 139 C N 4.883 124.115 119.300 -0.113 0.000 2.538 139 C HA 0.093 4.553 4.460 0.000 0.000 0.408 139 C C 2.199 177.244 174.990 0.093 0.000 1.421 139 C CA 0.904 59.941 59.018 0.031 0.000 1.642 139 C CB 0.205 28.036 27.740 0.153 0.000 2.553 139 C HN 1.097 nan 8.230 nan 0.000 0.604 140 T N 2.010 116.673 114.554 0.182 0.000 3.160 140 T HA -0.075 4.275 4.350 0.000 0.000 0.257 140 T C 1.410 176.202 174.700 0.153 0.000 1.147 140 T CA 1.530 63.709 62.100 0.133 0.000 1.064 140 T CB -0.522 68.431 68.868 0.143 0.000 0.949 140 T HN 0.947 nan 8.240 nan 0.000 0.526 141 H N 1.246 120.365 119.070 0.082 0.000 2.320 141 H HA 0.240 4.796 4.556 0.000 0.000 0.312 141 H C 0.896 176.237 175.328 0.022 0.000 1.051 141 H CA 0.898 56.971 56.048 0.042 0.000 1.339 141 H CB -0.006 29.793 29.762 0.062 0.000 1.437 141 H HN 0.321 nan 8.280 nan 0.000 0.538 142 L N 0.156 121.291 121.223 -0.146 0.000 3.289 142 L HA 0.262 4.602 4.340 0.000 0.000 0.291 142 L C 0.929 177.778 176.870 -0.036 0.000 1.279 142 L CA 0.440 55.163 54.840 -0.195 0.000 1.025 142 L CB 1.548 43.410 42.059 -0.329 0.000 1.413 142 L HN 0.814 nan 8.230 nan 0.000 0.593 143 G N -0.661 108.140 108.800 0.001 0.000 2.176 143 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 143 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 143 G C 0.440 175.335 174.900 -0.008 0.000 0.979 143 G CA 0.038 45.131 45.100 -0.012 0.000 0.641 143 G HN 0.360 nan 8.290 nan 0.000 0.530 144 c N -0.125 118.489 118.600 0.023 0.000 2.633 144 c HA 0.544 5.114 4.570 0.000 0.000 0.345 144 c C 1.364 175.449 174.090 -0.010 0.000 1.384 144 c CA -0.329 56.005 56.329 0.008 0.000 2.418 144 c CB 1.135 43.652 42.510 0.012 0.000 2.425 144 c HN 0.424 nan 8.230 nan 0.000 0.705 145 V N 3.408 123.325 119.914 0.005 0.000 2.348 145 V HA 0.231 4.351 4.120 0.000 0.000 0.270 145 V C -2.051 174.101 176.094 0.098 0.000 1.037 145 V CA -0.957 61.360 62.300 0.028 0.000 0.872 145 V CB 0.632 32.501 31.823 0.077 0.000 1.002 145 V HN 0.770 nan 8.190 nan 0.000 0.464 146 P HA 0.221 nan 4.420 nan 0.000 0.268 146 P C -0.326 177.163 177.300 0.314 0.000 1.205 146 P CA -0.027 63.176 63.100 0.172 0.000 0.771 146 P CB 0.541 32.272 31.700 0.051 0.000 0.858 147 I N 1.969 122.704 120.570 0.275 0.000 2.325 147 I HA 0.283 4.453 4.170 0.000 0.000 0.291 147 I C 0.813 177.075 176.117 0.241 0.000 1.019 147 I CA -0.669 60.768 61.300 0.229 0.000 1.302 147 I CB 0.863 38.972 38.000 0.182 0.000 1.401 147 I HN 0.349 nan 8.210 nan 0.000 0.485 148 A N 5.745 128.637 122.820 0.120 0.000 2.462 148 A HA 0.171 4.491 4.320 0.000 0.000 0.243 148 A C 0.995 178.487 177.584 -0.153 0.000 1.076 148 A CA -0.042 51.901 52.037 -0.157 0.000 0.773 148 A CB -0.029 18.805 19.000 -0.277 0.000 1.010 148 A HN 0.947 nan 8.150 nan 0.000 0.493 149 N N -1.742 116.813 118.700 -0.242 0.000 2.828 149 N HA -0.197 4.543 4.740 0.000 0.000 0.248 149 N C 0.101 175.586 175.510 -0.042 0.000 1.044 149 N CA 1.334 54.305 53.050 -0.131 0.000 0.851 149 N CB -1.664 36.754 38.487 -0.115 0.000 1.136 149 N HN 1.239 nan 8.380 nan 0.000 0.572 150 A N -0.367 122.467 122.820 0.022 0.000 2.313 150 A HA 0.908 5.228 4.320 0.000 0.000 0.323 150 A C 0.972 178.623 177.584 0.111 0.000 1.133 150 A CA 0.393 52.460 52.037 0.050 0.000 0.847 150 A CB 1.472 20.535 19.000 0.105 0.000 1.308 150 A HN 1.140 nan 8.150 nan 0.000 0.475 151 G N -0.320 108.470 108.800 -0.016 0.000 2.685 151 G HA2 -0.035 3.925 3.960 0.000 0.000 0.387 151 G HA3 -0.035 3.925 3.960 0.000 0.000 0.387 151 G C -0.491 174.537 174.900 0.212 0.000 1.324 151 G CA 0.089 45.256 45.100 0.111 0.000 0.878 151 G HN 0.696 nan 8.290 nan 0.000 0.527 152 D N -0.105 120.527 120.400 0.387 0.000 2.325 152 D HA 0.280 4.920 4.640 0.000 0.000 0.225 152 D C 0.813 176.713 176.300 -0.667 0.000 1.096 152 D CA 0.628 54.475 54.000 -0.254 0.000 0.844 152 D CB -0.055 40.412 40.800 -0.556 0.000 0.925 152 D HN 0.279 nan 8.370 nan 0.000 0.513 153 F N -0.797 119.234 119.950 0.136 0.000 2.815 153 F HA 0.294 4.821 4.527 0.000 0.000 0.335 153 F C 1.695 177.532 175.800 0.061 0.000 1.179 153 F CA -0.672 57.382 58.000 0.089 0.000 1.204 153 F CB 0.599 39.668 39.000 0.114 0.000 1.050 153 F HN -0.062 nan 8.300 nan 0.000 0.510 154 G N 0.579 109.459 108.800 0.134 0.000 2.200 154 G HA2 -0.337 3.623 3.960 0.000 0.000 0.268 154 G HA3 -0.337 3.623 3.960 0.000 0.000 0.268 154 G C 1.212 176.113 174.900 0.002 0.000 0.986 154 G CA 0.644 45.771 45.100 0.045 0.000 0.677 154 G HN 0.700 nan 8.290 nan 0.000 0.532 155 G N -0.916 107.941 108.800 0.095 0.000 2.618 155 G HA2 0.510 4.470 3.960 0.000 0.000 0.222 155 G HA3 0.510 4.470 3.960 0.000 0.000 0.222 155 G C 0.101 174.831 174.900 -0.282 0.000 1.520 155 G CA 0.499 45.579 45.100 -0.033 0.000 0.930 155 G HN 0.544 nan 8.290 nan 0.000 0.547 156 Y N -2.523 117.937 120.300 0.268 0.000 2.597 156 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 156 Y C -1.618 174.495 175.900 0.354 0.000 1.097 156 Y CA -1.235 57.017 58.100 0.254 0.000 1.037 156 Y CB 1.993 40.576 38.460 0.205 0.000 1.305 156 Y HN 0.343 nan 8.280 nan 0.000 0.463 157 Y N 1.335 121.808 120.300 0.288 0.000 2.346 157 Y HA 0.547 5.097 4.550 0.000 0.000 0.332 157 Y C -1.124 174.856 175.900 0.133 0.000 0.985 157 Y CA -1.660 56.497 58.100 0.096 0.000 1.112 157 Y CB 1.296 39.706 38.460 -0.082 0.000 1.170 157 Y HN 0.888 nan 8.280 nan 0.000 0.447 158 C N 10.305 129.340 119.300 -0.442 0.000 2.303 158 C HA 0.391 4.851 4.460 0.000 0.000 0.341 158 C C -1.076 173.518 174.990 -0.660 0.000 1.244 158 C CA -1.888 56.943 59.018 -0.312 0.000 1.765 158 C CB 0.084 27.804 27.740 -0.034 0.000 2.379 158 C HN 0.812 nan 8.230 nan 0.000 0.530 159 P HA -0.012 nan 4.420 nan 0.000 0.226 159 P C 1.441 178.625 177.300 -0.192 0.000 1.153 159 P CA 1.093 64.069 63.100 -0.206 0.000 0.777 159 P CB -0.052 31.645 31.700 -0.005 0.000 0.794 160 c N -0.818 117.642 118.600 -0.234 0.000 2.453 160 c HA -0.060 4.510 4.570 0.000 0.000 0.277 160 c C 1.788 175.433 174.090 -0.741 0.000 1.262 160 c CA 1.146 57.216 56.329 -0.432 0.000 1.718 160 c CB -1.975 40.325 42.510 -0.351 0.000 2.031 160 c HN 0.401 nan 8.230 nan 0.000 0.480 161 H N -1.788 117.280 119.070 -0.004 0.000 2.865 161 H HA 0.374 4.930 4.556 0.000 0.000 0.247 161 H C 1.094 176.390 175.328 -0.054 0.000 1.181 161 H CA 0.553 56.600 56.048 -0.002 0.000 0.975 161 H CB -0.104 29.676 29.762 0.031 0.000 1.899 161 H HN 0.368 nan 8.280 nan 0.000 0.651 162 G N 0.925 109.679 108.800 -0.078 0.000 2.212 162 G HA2 -0.291 3.669 3.960 0.000 0.000 0.255 162 G HA3 -0.291 3.669 3.960 0.000 0.000 0.255 162 G C -0.128 174.786 174.900 0.024 0.000 1.062 162 G CA 0.232 45.324 45.100 -0.014 0.000 0.815 162 G HN 0.321 nan 8.290 nan 0.000 0.497 163 S N 0.766 116.372 115.700 -0.158 0.000 2.489 163 S HA 0.476 4.946 4.470 0.000 0.000 0.277 163 S C 0.172 174.737 174.600 -0.059 0.000 1.230 163 S CA -0.462 57.680 58.200 -0.096 0.000 1.053 163 S CB 0.461 63.583 63.200 -0.130 0.000 0.955 163 S HN 0.417 nan 8.310 nan 0.000 0.488 164 H N 2.689 121.737 119.070 -0.037 0.000 2.476 164 H HA 0.339 4.895 4.556 0.000 0.000 0.328 164 H C -1.081 174.196 175.328 -0.084 0.000 1.073 164 H CA -0.229 55.936 56.048 0.196 0.000 1.229 164 H CB 0.939 30.955 29.762 0.423 0.000 1.432 164 H HN 0.525 nan 8.280 nan 0.000 0.477 165 Y N 1.108 121.583 120.300 0.291 0.000 2.549 165 Y HA 0.100 4.650 4.550 0.000 0.000 0.339 165 Y C 0.472 176.508 175.900 0.226 0.000 1.053 165 Y CA -0.988 57.223 58.100 0.185 0.000 1.105 165 Y CB 1.220 39.822 38.460 0.238 0.000 1.258 165 Y HN 0.677 nan 8.280 nan 0.000 0.478 166 D N -0.122 120.448 120.400 0.283 0.000 2.506 166 D HA 0.419 5.059 4.640 0.000 0.000 0.272 166 D C 0.611 177.082 176.300 0.285 0.000 1.214 166 D CA -0.559 53.591 54.000 0.249 0.000 1.067 166 D CB 0.567 41.437 40.800 0.116 0.000 1.117 166 D HN 0.551 nan 8.370 nan 0.000 0.578 167 A N -0.816 122.114 122.820 0.184 0.000 2.248 167 A HA 0.013 4.333 4.320 0.000 0.000 0.210 167 A C 1.762 179.467 177.584 0.202 0.000 1.174 167 A CA 1.036 53.159 52.037 0.142 0.000 0.750 167 A CB -0.877 18.159 19.000 0.060 0.000 0.780 167 A HN 0.387 nan 8.150 nan 0.000 0.478 168 S N -1.855 113.969 115.700 0.207 0.000 2.523 168 S HA 0.379 4.849 4.470 0.000 0.000 0.217 168 S C 1.301 176.030 174.600 0.215 0.000 0.996 168 S CA 1.159 59.468 58.200 0.182 0.000 0.921 168 S CB -0.134 63.133 63.200 0.112 0.000 0.829 168 S HN 1.695 nan 8.310 nan 0.000 0.495 169 G N 1.684 110.658 108.800 0.290 0.000 2.141 169 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 169 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 169 G C -0.034 175.033 174.900 0.278 0.000 0.982 169 G CA -0.083 45.156 45.100 0.231 0.000 0.662 169 G HN 0.531 nan 8.290 nan 0.000 0.527 170 R N -0.371 120.281 120.500 0.253 0.000 2.390 170 R HA 0.527 4.867 4.340 0.000 0.000 0.291 170 R C 0.388 176.790 176.300 0.171 0.000 1.070 170 R CA -0.776 55.435 56.100 0.186 0.000 1.014 170 R CB 1.106 31.448 30.300 0.070 0.000 1.007 170 R HN 0.266 nan 8.270 nan 0.000 0.466 171 I N 2.826 123.438 120.570 0.069 0.000 2.533 171 I HA -0.008 4.162 4.170 0.000 0.000 0.284 171 I C 0.654 176.611 176.117 -0.266 0.000 1.109 171 I CA 0.479 61.614 61.300 -0.275 0.000 1.412 171 I CB 0.507 38.343 38.000 -0.273 0.000 1.396 171 I HN 0.571 nan 8.210 nan 0.000 0.543 172 R N 5.646 125.912 120.500 -0.390 0.000 2.369 172 R HA 0.310 4.650 4.340 0.000 0.000 0.210 172 R C 0.013 176.135 176.300 -0.298 0.000 0.881 172 R CA -0.038 55.781 56.100 -0.469 0.000 1.031 172 R CB 0.093 29.712 30.300 -1.135 0.000 1.184 172 R HN 0.596 nan 8.270 nan 0.000 0.581 173 K N -0.523 119.760 120.400 -0.195 0.000 2.587 173 K HA 0.428 4.748 4.320 0.000 0.000 0.276 173 K C -0.896 175.697 176.600 -0.011 0.000 0.956 173 K CA 0.175 56.427 56.287 -0.057 0.000 0.857 173 K CB 1.946 34.445 32.500 -0.002 0.000 1.431 173 K HN 0.158 nan 8.250 nan 0.000 0.420 174 G N 2.222 111.018 108.800 -0.007 0.000 2.466 174 G HA2 -0.106 3.854 3.960 0.000 0.000 0.316 174 G HA3 -0.106 3.854 3.960 0.000 0.000 0.316 174 G C -2.292 172.542 174.900 -0.111 0.000 1.270 174 G CA -0.282 44.806 45.100 -0.020 0.000 0.982 174 G HN 0.461 nan 8.290 nan 0.000 0.506 175 P HA 0.346 nan 4.420 nan 0.000 0.235 175 P C 1.041 178.209 177.300 -0.221 0.000 1.177 175 P CA 1.285 64.209 63.100 -0.293 0.000 0.785 175 P CB 0.053 31.400 31.700 -0.587 0.000 0.885 176 A N 2.920 125.636 122.820 -0.175 0.000 2.540 176 A HA 0.159 4.479 4.320 0.000 0.000 0.239 176 A C -0.948 176.631 177.584 -0.008 0.000 1.061 176 A CA -0.594 51.444 52.037 0.001 0.000 0.758 176 A CB -0.285 18.729 19.000 0.024 0.000 0.991 176 A HN 0.146 nan 8.150 nan 0.000 0.502 177 P HA 0.134 nan 4.420 nan 0.000 0.228 177 P C 0.035 177.356 177.300 0.035 0.000 1.166 177 P CA 0.677 63.795 63.100 0.029 0.000 0.812 177 P CB 0.251 31.977 31.700 0.042 0.000 0.857 178 L N -0.459 120.806 121.223 0.070 0.000 2.309 178 L HA 0.432 4.772 4.340 0.000 0.000 0.261 178 L C 0.320 177.280 176.870 0.150 0.000 1.021 178 L CA -1.298 53.591 54.840 0.083 0.000 0.823 178 L CB 1.151 43.252 42.059 0.070 0.000 1.366 178 L HN -0.259 nan 8.230 nan 0.000 0.423 179 N N 0.980 119.759 118.700 0.133 0.000 2.482 179 N HA 0.314 5.055 4.740 0.000 0.000 0.260 179 N C -0.469 175.127 175.510 0.143 0.000 1.236 179 N CA -0.326 52.834 53.050 0.185 0.000 0.938 179 N CB 0.699 39.260 38.487 0.123 0.000 1.128 179 N HN 0.379 nan 8.380 nan 0.000 0.448 180 L N 0.712 121.987 121.223 0.087 0.000 2.514 180 L HA -0.011 4.329 4.340 0.000 0.000 0.280 180 L C 1.386 178.243 176.870 -0.021 0.000 1.223 180 L CA 0.343 55.130 54.840 -0.088 0.000 0.864 180 L CB 0.131 42.010 42.059 -0.300 0.000 1.118 180 L HN 0.458 nan 8.230 nan 0.000 0.494 181 E N 1.930 122.111 120.200 -0.032 0.000 2.398 181 E HA 0.181 4.531 4.350 0.000 0.000 0.263 181 E C -1.228 175.395 176.600 0.040 0.000 1.046 181 E CA -0.492 55.914 56.400 0.011 0.000 0.908 181 E CB 1.125 30.828 29.700 0.004 0.000 0.963 181 E HN 0.295 nan 8.360 nan 0.000 0.431 182 V N 6.950 126.912 119.914 0.079 0.000 2.357 182 V HA 0.329 4.449 4.120 0.000 0.000 0.284 182 V C -1.764 174.420 176.094 0.149 0.000 1.018 182 V CA -1.308 61.072 62.300 0.132 0.000 0.841 182 V CB 1.073 32.986 31.823 0.149 0.000 0.991 182 V HN 0.730 nan 8.190 nan 0.000 0.437 183 P HA 0.398 nan 4.420 nan 0.000 0.281 183 P C -0.340 177.091 177.300 0.218 0.000 1.281 183 P CA -0.473 62.759 63.100 0.220 0.000 0.811 183 P CB 1.158 33.032 31.700 0.290 0.000 1.154 184 S N 0.126 115.913 115.700 0.145 0.000 2.565 184 S HA 0.495 4.965 4.470 0.000 0.000 0.276 184 S C -0.383 174.258 174.600 0.067 0.000 1.326 184 S CA 0.022 58.238 58.200 0.027 0.000 1.045 184 S CB -0.413 62.799 63.200 0.019 0.000 0.918 184 S HN 0.566 nan 8.310 nan 0.000 0.505 185 Y N -0.785 119.430 120.300 -0.140 0.000 2.662 185 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 185 Y C -1.273 174.465 175.900 -0.270 0.000 1.185 185 Y CA -1.311 56.637 58.100 -0.254 0.000 1.074 185 Y CB 0.836 39.079 38.460 -0.361 0.000 1.330 185 Y HN 0.676 nan 8.280 nan 0.000 0.458 186 E N 1.795 121.917 120.200 -0.129 0.000 2.331 186 E HA 0.559 4.910 4.350 0.000 0.000 0.275 186 E C -2.057 174.415 176.600 -0.214 0.000 0.895 186 E CA -0.884 55.426 56.400 -0.150 0.000 0.753 186 E CB 2.303 31.957 29.700 -0.077 0.000 1.216 186 E HN 0.469 nan 8.360 nan 0.000 0.434 187 F N 1.560 121.515 119.950 0.008 0.000 2.375 187 F HA 0.298 4.825 4.527 -0.000 0.000 0.333 187 F C 1.249 177.016 175.800 -0.055 0.000 1.104 187 F CA -0.015 57.957 58.000 -0.047 0.000 1.149 187 F CB 1.660 40.634 39.000 -0.043 0.000 1.190 187 F HN 0.552 nan 8.300 nan 0.000 0.533 188 T N -1.941 112.672 114.554 0.098 0.000 2.910 188 T HA 0.494 4.844 4.350 0.000 0.000 0.279 188 T C 1.012 175.732 174.700 0.034 0.000 0.989 188 T CA -0.269 61.851 62.100 0.034 0.000 0.968 188 T CB 1.127 69.983 68.868 -0.019 0.000 1.135 188 T HN 0.668 nan 8.240 nan 0.000 0.562 189 S N -1.291 114.416 115.700 0.012 0.000 2.562 189 S HA 0.297 4.767 4.470 0.000 0.000 0.221 189 S C 1.365 175.965 174.600 0.000 0.000 0.975 189 S CA 0.718 58.922 58.200 0.008 0.000 0.918 189 S CB -1.046 nan 63.200 nan 0.000 0.772 189 S HN 0.994 nan 8.310 nan 0.000 0.531 190 D N -0.545 119.851 120.400 -0.007 0.000 2.525 190 D HA 0.440 5.080 4.640 0.000 0.000 0.229 190 D C 0.695 176.985 176.300 -0.018 0.000 1.202 190 D CA 1.180 55.172 54.000 -0.013 0.000 0.828 190 D CB -1.605 39.182 40.800 -0.022 0.000 1.008 190 D HN 0.770 nan 8.370 nan 0.000 0.493 191 D N -1.154 119.240 120.400 -0.010 0.000 2.394 191 D HA -0.231 4.409 4.640 0.000 0.000 0.169 191 D C 1.096 177.373 176.300 -0.040 0.000 1.214 191 D CA 1.499 55.490 54.000 -0.016 0.000 1.131 191 D CB -2.159 38.633 40.800 -0.012 0.000 1.157 191 D HN 0.658 nan 8.370 nan 0.000 0.455 192 M N -0.592 118.974 119.600 -0.057 0.000 1.878 192 M HA 0.604 5.084 4.480 0.000 0.000 0.236 192 M C 0.732 176.962 176.300 -0.116 0.000 1.315 192 M CA -0.056 55.171 55.300 -0.122 0.000 0.986 192 M CB 1.420 33.942 32.600 -0.130 0.000 1.324 192 M HN 0.546 nan 8.290 nan 0.000 0.474 193 V N 1.389 121.145 119.914 -0.263 0.000 2.709 193 V HA 0.529 4.649 4.120 0.000 0.000 0.308 193 V C -1.315 174.555 176.094 -0.373 0.000 1.062 193 V CA -0.621 61.442 62.300 -0.394 0.000 0.901 193 V CB 1.999 33.416 31.823 -0.676 0.000 1.003 193 V HN 0.630 nan 8.190 nan 0.000 0.425 194 I N 6.907 127.288 120.570 -0.315 0.000 2.354 194 I HA 0.435 4.605 4.170 0.000 0.000 0.286 194 I C -0.458 175.489 176.117 -0.284 0.000 1.007 194 I CA -0.747 60.389 61.300 -0.273 0.000 1.167 194 I CB 1.756 39.653 38.000 -0.172 0.000 1.320 194 I HN 0.289 nan 8.210 nan 0.000 0.458 195 V N 5.714 125.379 119.914 -0.416 0.000 2.481 195 V HA 0.899 5.019 4.120 0.000 0.000 0.286 195 V C 0.635 176.466 176.094 -0.440 0.000 1.042 195 V CA -0.116 61.889 62.300 -0.492 0.000 0.928 195 V CB 0.870 32.178 31.823 -0.859 0.000 0.986 195 V HN 1.073 nan 8.190 nan 0.000 0.462 196 G N 0.000 108.713 108.800 -0.146 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 45.214 45.100 0.191 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925