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 1sqx_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 0.000 174.622 174.600 0.037 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 H N 1.462 120.536 119.070 0.006 0.000 2.495 2 H HA 0.075 4.631 4.556 -0.000 0.000 0.287 2 H C 1.766 177.099 175.328 0.009 0.000 1.033 2 H CA 1.858 57.911 56.048 0.008 0.000 1.307 2 H CB -1.079 28.688 29.762 0.007 0.000 1.401 2 H HN 0.516 nan 8.280 nan 0.000 0.555 3 T N -1.095 113.118 114.554 -0.568 0.000 3.051 3 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 3 T C 1.095 175.708 174.700 -0.145 0.000 1.127 3 T CA 0.989 62.869 62.100 -0.366 0.000 1.107 3 T CB -0.184 68.487 68.868 -0.329 0.000 0.898 3 T HN 0.226 nan 8.240 nan 0.000 0.517 4 D N 1.092 121.440 120.400 -0.088 0.000 2.312 4 D HA 0.114 4.754 4.640 -0.000 0.000 0.211 4 D C 0.483 176.774 176.300 -0.015 0.000 0.964 4 D CA 0.270 54.249 54.000 -0.036 0.000 0.877 4 D CB -0.230 40.560 40.800 -0.016 0.000 0.924 4 D HN 0.465 nan 8.370 nan 0.000 0.515 5 I N 1.692 122.258 120.570 -0.007 0.000 2.483 5 I HA -0.028 4.142 4.170 -0.000 0.000 0.291 5 I C 0.776 176.902 176.117 0.015 0.000 1.112 5 I CA 0.347 61.658 61.300 0.018 0.000 1.350 5 I CB 0.300 38.328 38.000 0.046 0.000 1.419 5 I HN -0.401 nan 8.210 nan 0.000 0.523 6 K N 4.849 125.260 120.400 0.020 0.000 2.138 6 K HA 0.489 4.809 4.320 -0.000 0.000 0.263 6 K C -0.772 175.858 176.600 0.050 0.000 0.965 6 K CA -0.811 55.493 56.287 0.030 0.000 0.868 6 K CB 1.659 34.172 32.500 0.023 0.000 1.083 6 K HN 0.228 nan 8.250 nan 0.000 0.443 7 V N 5.730 125.687 119.914 0.072 0.000 2.529 7 V HA 0.046 4.166 4.120 -0.000 0.000 0.292 7 V C -1.837 174.334 176.094 0.128 0.000 1.028 7 V CA -1.187 61.187 62.300 0.122 0.000 1.074 7 V CB 0.142 32.052 31.823 0.145 0.000 0.958 7 V HN 0.755 nan 8.190 nan 0.000 0.481 8 P HA 0.126 nan 4.420 nan 0.000 0.272 8 P C -0.348 176.962 177.300 0.017 0.000 1.230 8 P CA -0.486 62.617 63.100 0.007 0.000 0.788 8 P CB 0.349 31.990 31.700 -0.097 0.000 0.949 9 D N 0.300 120.687 120.400 -0.021 0.000 2.458 9 D HA 0.012 4.652 4.640 -0.000 0.000 0.243 9 D C -0.297 175.976 176.300 -0.045 0.000 1.146 9 D CA 0.318 54.335 54.000 0.029 0.000 0.877 9 D CB 0.137 40.942 40.800 0.009 0.000 1.176 9 D HN 0.216 nan 8.370 nan 0.000 0.461 10 F N 1.256 121.260 119.950 0.089 0.000 2.683 10 F HA 0.082 4.609 4.527 -0.000 0.000 0.306 10 F C 2.230 178.110 175.800 0.134 0.000 1.102 10 F CA -0.291 57.806 58.000 0.161 0.000 1.244 10 F CB 0.444 39.517 39.000 0.121 0.000 1.029 10 F HN 0.258 nan 8.300 nan 0.000 0.545 11 S N -0.033 115.777 115.700 0.183 0.000 2.387 11 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 11 S C 1.575 176.190 174.600 0.024 0.000 1.035 11 S CA 1.861 60.116 58.200 0.091 0.000 1.014 11 S CB -0.306 62.917 63.200 0.038 0.000 0.836 11 S HN 0.435 nan 8.310 nan 0.000 0.466 12 D N -0.507 119.849 120.400 -0.072 0.000 2.190 12 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 12 D C 1.084 177.167 176.300 -0.362 0.000 0.992 12 D CA 1.212 55.030 54.000 -0.303 0.000 0.854 12 D CB -0.003 40.448 40.800 -0.581 0.000 0.936 12 D HN 0.536 nan 8.370 nan 0.000 0.462 13 Y N -0.687 119.668 120.300 0.092 0.000 2.462 13 Y HA 0.309 4.859 4.550 -0.000 0.000 0.253 13 Y C 0.637 176.593 175.900 0.093 0.000 1.095 13 Y CA -0.299 57.868 58.100 0.112 0.000 1.283 13 Y CB 0.279 38.856 38.460 0.195 0.000 1.138 13 Y HN -0.343 nan 8.280 nan 0.000 0.522 14 R N 1.958 122.588 120.500 0.215 0.000 2.590 14 R HA 0.142 4.482 4.340 -0.000 0.000 0.274 14 R C 0.183 176.525 176.300 0.070 0.000 1.061 14 R CA -0.326 55.852 56.100 0.129 0.000 1.081 14 R CB 0.451 30.816 30.300 0.107 0.000 0.984 14 R HN 0.106 nan 8.270 nan 0.000 0.448 15 R N 3.707 124.234 120.500 0.046 0.000 2.640 15 R HA -0.043 4.296 4.340 -0.000 0.000 0.270 15 R C -1.669 174.629 176.300 -0.004 0.000 1.024 15 R CA -1.094 55.011 56.100 0.010 0.000 1.085 15 R CB 0.018 30.318 30.300 -0.000 0.000 0.963 15 R HN 0.467 nan 8.270 nan 0.000 0.426 16 P HA -0.196 nan 4.420 nan 0.000 0.216 16 P C 0.769 178.056 177.300 -0.021 0.000 1.150 16 P CA 1.234 64.319 63.100 -0.025 0.000 0.837 16 P CB 0.098 31.773 31.700 -0.043 0.000 0.786 17 E N -0.490 119.694 120.200 -0.027 0.000 2.516 17 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 17 E C 0.976 177.570 176.600 -0.011 0.000 1.069 17 E CA 0.577 56.964 56.400 -0.021 0.000 0.876 17 E CB -0.512 29.171 29.700 -0.028 0.000 0.843 17 E HN 0.143 nan 8.360 nan 0.000 0.530 18 V N 1.096 121.008 119.914 -0.005 0.000 3.166 18 V HA 0.149 4.269 4.120 -0.000 0.000 0.332 18 V C 1.246 177.348 176.094 0.014 0.000 1.434 18 V CA -0.072 62.229 62.300 0.003 0.000 1.121 18 V CB 0.004 31.827 31.823 0.000 0.000 1.062 18 V HN 0.169 nan 8.190 nan 0.000 0.489 19 L N -0.458 120.773 121.223 0.012 0.000 2.270 19 L HA 0.209 4.549 4.340 -0.000 0.000 0.210 19 L C 0.944 177.824 176.870 0.017 0.000 1.104 19 L CA 0.643 55.494 54.840 0.019 0.000 0.804 19 L CB 0.081 42.148 42.059 0.012 0.000 0.937 19 L HN 0.269 nan 8.230 nan 0.000 0.450 20 D N -0.164 120.241 120.400 0.009 0.000 2.352 20 D HA 0.001 4.641 4.640 -0.000 0.000 0.245 20 D C 1.304 177.610 176.300 0.010 0.000 1.224 20 D CA 0.129 54.134 54.000 0.008 0.000 0.879 20 D CB 1.242 42.043 40.800 0.003 0.000 1.057 20 D HN 0.070 nan 8.370 nan 0.000 0.491 21 S N 1.673 117.381 115.700 0.014 0.000 2.447 21 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 21 S C 1.736 176.342 174.600 0.010 0.000 1.006 21 S CA 0.840 59.049 58.200 0.015 0.000 0.957 21 S CB -0.018 63.194 63.200 0.020 0.000 0.773 21 S HN 0.395 nan 8.310 nan 0.000 0.507 22 T N 0.537 115.095 114.554 0.008 0.000 3.118 22 T HA 0.275 4.625 4.350 -0.000 0.000 0.260 22 T C 0.112 174.814 174.700 0.004 0.000 1.139 22 T CA 0.504 62.607 62.100 0.005 0.000 1.085 22 T CB -0.153 68.717 68.868 0.004 0.000 0.934 22 T HN 0.276 nan 8.240 nan 0.000 0.518 23 K N 0.781 121.184 120.400 0.004 0.000 2.371 23 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 23 K C -0.588 176.013 176.600 0.002 0.000 0.934 23 K CA -0.398 55.890 56.287 0.002 0.000 0.798 23 K CB 1.859 34.360 32.500 0.001 0.000 1.204 23 K HN -0.101 nan 8.250 nan 0.000 0.427 24 S N 0.823 116.524 115.700 0.001 0.000 2.560 24 S HA 0.056 4.526 4.470 -0.000 0.000 0.284 24 S C 0.523 175.123 174.600 -0.000 0.000 1.327 24 S CA -0.073 58.127 58.200 0.001 0.000 1.055 24 S CB 0.361 63.562 63.200 0.001 0.000 0.868 24 S HN 0.603 nan 8.310 nan 0.000 0.506 25 S N 4.125 119.825 115.700 -0.001 0.000 2.446 25 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 25 S C 1.771 176.370 174.600 -0.001 0.000 1.016 25 S CA 0.154 58.353 58.200 -0.003 0.000 0.943 25 S CB -0.083 63.113 63.200 -0.006 0.000 0.786 25 S HN 0.705 nan 8.310 nan 0.000 0.508 26 K N 1.321 121.721 120.400 0.001 0.000 2.173 26 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 26 K C 1.850 178.454 176.600 0.006 0.000 1.046 26 K CA 1.370 57.660 56.287 0.004 0.000 0.929 26 K CB -0.108 32.395 32.500 0.005 0.000 0.720 26 K HN 0.472 nan 8.250 nan 0.000 0.453 27 E N -0.127 120.075 120.200 0.004 0.000 2.072 27 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 27 E C 1.813 178.416 176.600 0.004 0.000 0.985 27 E CA 1.513 57.915 56.400 0.004 0.000 0.801 27 E CB 0.053 29.755 29.700 0.002 0.000 0.750 27 E HN 0.275 nan 8.360 nan 0.000 0.452 28 S N -0.206 115.494 115.700 0.001 0.000 2.593 28 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 28 S C 1.786 176.388 174.600 0.003 0.000 0.966 28 S CA 0.331 58.530 58.200 -0.001 0.000 0.914 28 S CB 0.504 63.700 63.200 -0.007 0.000 0.776 28 S HN 0.015 nan 8.310 nan 0.000 0.523 29 S N 1.897 117.601 115.700 0.007 0.000 2.355 29 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 29 S C 1.928 176.540 174.600 0.020 0.000 1.031 29 S CA 1.125 59.330 58.200 0.010 0.000 0.993 29 S CB -0.341 62.866 63.200 0.012 0.000 0.859 29 S HN 0.667 nan 8.310 nan 0.000 0.453 30 E N 0.918 121.134 120.200 0.027 0.000 2.072 30 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 30 E C 2.389 179.017 176.600 0.046 0.000 0.985 30 E CA 1.023 57.448 56.400 0.042 0.000 0.801 30 E CB -0.354 29.368 29.700 0.037 0.000 0.750 30 E HN 0.588 nan 8.360 nan 0.000 0.452 31 A N 1.716 124.557 122.820 0.034 0.000 1.877 31 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 31 A C 2.174 179.792 177.584 0.055 0.000 1.186 31 A CA 1.414 53.475 52.037 0.040 0.000 0.620 31 A CB -0.415 18.595 19.000 0.017 0.000 0.822 31 A HN 0.062 nan 8.150 nan 0.000 0.443 32 R N -0.404 120.114 120.500 0.030 0.000 2.075 32 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 32 R C 2.241 178.541 176.300 0.001 0.000 1.126 32 R CA 1.676 57.796 56.100 0.034 0.000 0.963 32 R CB -0.212 30.090 30.300 0.003 0.000 0.858 32 R HN 0.496 nan 8.270 nan 0.000 0.435 33 K N -0.532 119.831 120.400 -0.062 0.000 2.097 33 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 33 K C 2.104 178.618 176.600 -0.144 0.000 1.050 33 K CA 1.215 57.365 56.287 -0.228 0.000 0.938 33 K CB -0.218 32.230 32.500 -0.086 0.000 0.718 33 K HN 0.281 nan 8.250 nan 0.000 0.442 34 G N 1.372 110.197 108.800 0.043 0.000 2.491 34 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 34 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 34 G C 1.340 176.306 174.900 0.109 0.000 1.180 34 G CA 0.824 45.988 45.100 0.107 0.000 0.774 34 G HN 0.273 nan 8.290 nan 0.000 0.562 35 F N 1.892 121.821 119.950 -0.034 0.000 2.102 35 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 35 F C 2.889 178.660 175.800 -0.049 0.000 1.105 35 F CA 1.924 59.904 58.000 -0.033 0.000 1.239 35 F CB -0.445 38.533 39.000 -0.037 0.000 0.991 35 F HN 0.157 nan 8.300 nan 0.000 0.474 36 S N -0.932 114.615 115.700 -0.255 0.000 2.383 36 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 36 S C 1.807 176.246 174.600 -0.267 0.000 1.026 36 S CA 1.055 59.024 58.200 -0.384 0.000 0.981 36 S CB -0.502 62.495 63.200 -0.338 0.000 0.818 36 S HN 0.453 nan 8.310 nan 0.000 0.472 37 Y N 1.106 121.348 120.300 -0.096 0.000 2.314 37 Y HA 0.059 4.609 4.550 -0.000 0.000 0.293 37 Y C 2.073 177.920 175.900 -0.088 0.000 1.129 37 Y CA -0.176 57.880 58.100 -0.073 0.000 1.201 37 Y CB -0.921 37.519 38.460 -0.034 0.000 0.999 37 Y HN 0.191 nan 8.280 nan 0.000 0.541 38 L N -0.550 120.692 121.223 0.033 0.000 2.079 38 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 38 L C 2.161 178.978 176.870 -0.088 0.000 1.081 38 L CA 1.354 56.181 54.840 -0.022 0.000 0.752 38 L CB -0.904 41.147 42.059 -0.013 0.000 0.896 38 L HN 0.030 nan 8.230 nan 0.000 0.433 39 V N -0.267 119.526 119.914 -0.202 0.000 2.255 39 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 39 V C 2.751 178.791 176.094 -0.090 0.000 1.051 39 V CA 2.325 64.504 62.300 -0.202 0.000 1.018 39 V CB -1.337 30.284 31.823 -0.337 0.000 0.641 39 V HN 0.780 nan 8.190 nan 0.000 0.445 40 T N -1.238 113.291 114.554 -0.043 0.000 2.821 40 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 40 T C 1.897 176.598 174.700 0.001 0.000 1.046 40 T CA 1.450 63.550 62.100 -0.000 0.000 1.139 40 T CB -0.360 68.539 68.868 0.051 0.000 0.871 40 T HN 0.446 nan 8.240 nan 0.000 0.454 41 A N 1.775 124.598 122.820 0.006 0.000 1.877 41 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 41 A C 2.657 180.238 177.584 -0.006 0.000 1.186 41 A CA 2.276 54.313 52.037 0.000 0.000 0.620 41 A CB -1.524 17.481 19.000 0.008 0.000 0.822 41 A HN 0.589 nan 8.150 nan 0.000 0.443 42 T N -0.381 114.164 114.554 -0.015 0.000 2.746 42 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 42 T C 2.007 176.700 174.700 -0.012 0.000 1.039 42 T CA 1.853 63.943 62.100 -0.016 0.000 1.142 42 T CB -0.615 68.237 68.868 -0.027 0.000 0.866 42 T HN 0.528 nan 8.240 nan 0.000 0.444 43 T N 2.181 116.725 114.554 -0.016 0.000 2.684 43 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 43 T C 2.314 177.016 174.700 0.004 0.000 1.036 43 T CA 1.834 63.929 62.100 -0.008 0.000 1.148 43 T CB -0.789 68.071 68.868 -0.013 0.000 0.863 43 T HN 0.460 nan 8.240 nan 0.000 0.436 44 T N 1.930 116.485 114.554 0.002 0.000 2.684 44 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 44 T C 2.165 176.876 174.700 0.017 0.000 1.036 44 T CA 1.088 63.191 62.100 0.006 0.000 1.148 44 T CB -0.701 68.166 68.868 -0.002 0.000 0.863 44 T HN 0.164 nan 8.240 nan 0.000 0.436 45 V N 1.541 121.465 119.914 0.017 0.000 2.332 45 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 45 V C 2.861 178.986 176.094 0.053 0.000 1.055 45 V CA 2.049 64.367 62.300 0.029 0.000 1.038 45 V CB -1.432 30.399 31.823 0.013 0.000 0.651 45 V HN 0.626 nan 8.190 nan 0.000 0.450 46 G N -0.307 108.514 108.800 0.035 0.000 2.433 46 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 46 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 46 G C 1.683 176.641 174.900 0.097 0.000 1.186 46 G CA 1.150 46.279 45.100 0.048 0.000 0.779 46 G HN 0.363 nan 8.290 nan 0.000 0.543 47 V N 1.793 121.743 119.914 0.061 0.000 2.380 47 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 47 V C 3.337 179.465 176.094 0.057 0.000 1.063 47 V CA 2.095 64.426 62.300 0.052 0.000 1.055 47 V CB -0.966 30.870 31.823 0.022 0.000 0.657 47 V HN 0.500 nan 8.190 nan 0.000 0.455 48 A N -0.711 122.145 122.820 0.061 0.000 1.877 48 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 48 A C 2.162 179.785 177.584 0.065 0.000 1.186 48 A CA 2.182 54.248 52.037 0.049 0.000 0.620 48 A CB -0.884 18.144 19.000 0.047 0.000 0.822 48 A HN 0.648 nan 8.150 nan 0.000 0.443 49 Y N 0.671 120.968 120.300 -0.005 0.000 2.114 49 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 49 Y C 2.599 178.499 175.900 0.000 0.000 1.165 49 Y CA 1.880 59.979 58.100 -0.001 0.000 1.148 49 Y CB -0.441 38.019 38.460 -0.000 0.000 0.972 49 Y HN 0.309 nan 8.280 nan 0.000 0.504 50 A N 0.142 122.998 122.820 0.060 0.000 1.929 50 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 50 A C 2.385 179.927 177.584 -0.070 0.000 1.176 50 A CA 1.434 53.463 52.037 -0.014 0.000 0.628 50 A CB -1.401 17.649 19.000 0.083 0.000 0.816 50 A HN 0.610 nan 8.150 nan 0.000 0.444 51 A N 0.382 123.175 122.820 -0.045 0.000 1.877 51 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 51 A C 2.086 179.624 177.584 -0.078 0.000 1.186 51 A CA 2.173 54.176 52.037 -0.058 0.000 0.620 51 A CB -0.531 18.445 19.000 -0.040 0.000 0.822 51 A HN 0.564 nan 8.150 nan 0.000 0.443 52 K N 0.029 120.374 120.400 -0.091 0.000 2.059 52 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 52 K C 1.751 178.277 176.600 -0.123 0.000 1.050 52 K CA 2.227 58.452 56.287 -0.104 0.000 0.927 52 K CB -0.378 32.053 32.500 -0.115 0.000 0.714 52 K HN 0.561 nan 8.250 nan 0.000 0.447 53 N N -0.269 118.314 118.700 -0.195 0.000 2.080 53 N HA -0.147 4.593 4.740 -0.000 0.000 0.189 53 N C 1.697 177.179 175.510 -0.048 0.000 1.036 53 N CA 2.016 54.965 53.050 -0.168 0.000 0.846 53 N CB -0.118 38.204 38.487 -0.275 0.000 1.015 53 N HN 0.170 nan 8.380 nan 0.000 0.423 54 V N -1.047 118.854 119.914 -0.021 0.000 2.332 54 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 54 V C 2.067 178.228 176.094 0.112 0.000 1.055 54 V CA 1.422 63.767 62.300 0.076 0.000 1.038 54 V CB -1.081 30.743 31.823 0.002 0.000 0.651 54 V HN 0.085 nan 8.190 nan 0.000 0.450 55 V N 0.824 120.735 119.914 -0.006 0.000 2.358 55 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 55 V C 2.808 178.940 176.094 0.062 0.000 1.047 55 V CA 2.408 64.704 62.300 -0.006 0.000 1.035 55 V CB -0.743 31.049 31.823 -0.051 0.000 0.658 55 V HN 0.608 nan 8.190 nan 0.000 0.452 56 S N -0.537 115.180 115.700 0.029 0.000 2.348 56 S HA -0.279 4.191 4.470 -0.000 0.000 0.221 56 S C 1.989 176.618 174.600 0.048 0.000 1.033 56 S CA 1.665 59.878 58.200 0.022 0.000 1.010 56 S CB -0.368 62.822 63.200 -0.016 0.000 0.891 56 S HN 0.646 nan 8.310 nan 0.000 0.442 57 Q N -0.107 119.732 119.800 0.065 0.000 2.077 57 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 57 Q C 1.873 177.904 176.000 0.052 0.000 0.989 57 Q CA 1.668 57.503 55.803 0.053 0.000 0.853 57 Q CB -0.355 28.420 28.738 0.061 0.000 0.907 57 Q HN 0.456 nan 8.270 nan 0.000 0.418 58 F N -0.372 119.559 119.950 -0.032 0.000 2.134 58 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 58 F C 2.258 178.042 175.800 -0.026 0.000 1.097 58 F CA 0.834 58.818 58.000 -0.027 0.000 1.264 58 F CB -0.472 38.513 39.000 -0.026 0.000 1.001 58 F HN -0.118 nan 8.300 nan 0.000 0.479 59 V N -1.451 118.556 119.914 0.154 0.000 2.332 59 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 59 V C 2.488 178.596 176.094 0.023 0.000 1.055 59 V CA 2.140 64.481 62.300 0.068 0.000 1.038 59 V CB -0.817 31.032 31.823 0.043 0.000 0.651 59 V HN 0.321 nan 8.190 nan 0.000 0.450 60 S N -0.024 115.682 115.700 0.009 0.000 2.423 60 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 60 S C 2.255 176.832 174.600 -0.038 0.000 1.014 60 S CA 1.543 59.733 58.200 -0.017 0.000 0.965 60 S CB -0.317 62.870 63.200 -0.021 0.000 0.785 60 S HN 0.836 nan 8.310 nan 0.000 0.495 61 S N 0.716 116.380 115.700 -0.060 0.000 2.423 61 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 61 S C 1.803 176.367 174.600 -0.060 0.000 1.014 61 S CA 0.847 58.994 58.200 -0.088 0.000 0.965 61 S CB -0.371 62.729 63.200 -0.166 0.000 0.785 61 S HN 0.522 nan 8.310 nan 0.000 0.495 62 M N 2.063 121.641 119.600 -0.036 0.000 2.334 62 M HA 0.082 4.562 4.480 -0.000 0.000 0.266 62 M C 1.417 177.701 176.300 -0.026 0.000 1.082 62 M CA 0.489 55.774 55.300 -0.025 0.000 1.141 62 M CB -0.429 32.166 32.600 -0.007 0.000 1.380 62 M HN 0.524 nan 8.290 nan 0.000 0.440 63 S N 1.051 116.735 115.700 -0.026 0.000 2.626 63 S HA 0.484 4.954 4.470 -0.000 0.000 0.257 63 S C 0.311 174.890 174.600 -0.035 0.000 1.288 63 S CA -0.775 57.408 58.200 -0.029 0.000 0.980 63 S CB 0.752 63.937 63.200 -0.025 0.000 0.975 63 S HN 0.289 nan 8.310 nan 0.000 0.577 64 A N 1.905 124.703 122.820 -0.036 0.000 2.522 64 A HA 0.466 4.786 4.320 -0.000 0.000 0.256 64 A C 0.933 178.493 177.584 -0.039 0.000 1.086 64 A CA -0.267 51.746 52.037 -0.040 0.000 0.763 64 A CB -1.042 17.932 19.000 -0.043 0.000 1.024 64 A HN 1.160 nan 8.150 nan 0.000 0.502 65 S N 2.337 118.013 115.700 -0.040 0.000 2.617 65 S HA 0.461 4.931 4.470 -0.000 0.000 0.259 65 S C 1.427 176.005 174.600 -0.037 0.000 1.301 65 S CA -0.176 58.000 58.200 -0.040 0.000 0.984 65 S CB 0.949 64.125 63.200 -0.041 0.000 0.954 65 S HN 1.514 nan 8.310 nan 0.000 0.572 66 A N -0.013 122.786 122.820 -0.035 0.000 2.070 66 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 66 A C 1.639 179.205 177.584 -0.031 0.000 1.159 66 A CA 1.753 53.771 52.037 -0.031 0.000 0.656 66 A CB -1.220 17.763 19.000 -0.028 0.000 0.800 66 A HN 0.924 nan 8.150 nan 0.000 0.453 67 D N -0.837 119.544 120.400 -0.032 0.000 2.309 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 67 D C 1.414 177.694 176.300 -0.034 0.000 0.968 67 D CA 1.704 55.686 54.000 -0.031 0.000 0.882 67 D CB 0.141 40.922 40.800 -0.031 0.000 0.918 67 D HN 0.428 nan 8.370 nan 0.000 0.503 68 V N -2.882 117.009 119.914 -0.040 0.000 3.382 68 V HA 0.347 4.467 4.120 -0.000 0.000 0.296 68 V C 0.555 176.616 176.094 -0.056 0.000 1.529 68 V CA -0.583 61.688 62.300 -0.048 0.000 1.048 68 V CB -0.459 31.333 31.823 -0.051 0.000 0.878 68 V HN -0.065 nan 8.190 nan 0.000 0.442 69 L N 2.654 123.848 121.223 -0.048 0.000 2.467 69 L HA 0.628 4.968 4.340 -0.000 0.000 0.270 69 L C 1.092 177.930 176.870 -0.053 0.000 1.205 69 L CA 1.288 56.098 54.840 -0.050 0.000 0.828 69 L CB 0.753 42.788 42.059 -0.039 0.000 1.101 69 L HN 0.752 nan 8.230 nan 0.000 0.479 70 A N 4.912 127.697 122.820 -0.059 0.000 1.815 70 A HA -0.184 4.136 4.320 -0.000 0.000 0.239 70 A C -0.012 177.538 177.584 -0.056 0.000 1.327 70 A CA 0.538 52.543 52.037 -0.053 0.000 0.710 70 A CB -1.219 17.761 19.000 -0.033 0.000 1.192 70 A HN 0.559 nan 8.150 nan 0.000 0.255 71 M N 1.843 121.389 119.600 -0.090 0.000 2.409 71 M HA 0.522 5.002 4.480 -0.000 0.000 0.329 71 M C 1.027 177.302 176.300 -0.042 0.000 1.180 71 M CA 0.452 55.693 55.300 -0.099 0.000 1.053 71 M CB 1.692 34.174 32.600 -0.196 0.000 1.586 71 M HN 1.280 nan 8.290 nan 0.000 0.461 72 S N 2.466 118.181 115.700 0.025 0.000 2.738 72 S HA 0.541 5.011 4.470 -0.000 0.000 0.284 72 S C -0.203 174.597 174.600 0.333 0.000 1.146 72 S CA -0.842 57.431 58.200 0.121 0.000 0.997 72 S CB 1.249 64.496 63.200 0.079 0.000 1.081 72 S HN 0.600 nan 8.310 nan 0.000 0.553 73 K N -0.434 120.127 120.400 0.269 0.000 2.149 73 K HA 0.512 4.832 4.320 -0.000 0.000 0.245 73 K C -0.799 175.866 176.600 0.109 0.000 1.024 73 K CA -0.340 56.082 56.287 0.225 0.000 0.899 73 K CB 0.295 32.812 32.500 0.027 0.000 1.038 73 K HN 0.522 nan 8.250 nan 0.000 0.496 74 I N 0.556 121.021 120.570 -0.174 0.000 2.533 74 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 74 I C -1.096 174.840 176.117 -0.301 0.000 1.056 74 I CA -0.228 60.956 61.300 -0.193 0.000 1.057 74 I CB 1.924 39.841 38.000 -0.138 0.000 1.240 74 I HN 0.495 nan 8.210 nan 0.000 0.423 75 E N 6.668 126.733 120.200 -0.225 0.000 2.229 75 E HA 0.523 4.873 4.350 -0.000 0.000 0.283 75 E C -1.182 175.222 176.600 -0.326 0.000 1.030 75 E CA -0.212 56.042 56.400 -0.244 0.000 0.836 75 E CB 1.024 30.633 29.700 -0.152 0.000 1.068 75 E HN 0.433 nan 8.360 nan 0.000 0.401 76 I N 3.856 124.185 120.570 -0.402 0.000 2.466 76 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 76 I C -0.108 175.824 176.117 -0.308 0.000 1.026 76 I CA -0.699 60.307 61.300 -0.489 0.000 1.078 76 I CB 1.613 39.129 38.000 -0.806 0.000 1.249 76 I HN 0.199 nan 8.210 nan 0.000 0.429 77 K N 5.826 126.112 120.400 -0.189 0.000 2.379 77 K HA 0.257 4.577 4.320 -0.000 0.000 0.284 77 K C 0.699 177.221 176.600 -0.131 0.000 1.044 77 K CA -0.019 56.196 56.287 -0.120 0.000 0.974 77 K CB 0.959 33.435 32.500 -0.040 0.000 0.962 77 K HN 0.614 nan 8.250 nan 0.000 0.474 78 L N 2.255 123.356 121.223 -0.204 0.000 2.072 78 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 78 L C 2.146 178.984 176.870 -0.054 0.000 1.079 78 L CA 1.288 55.910 54.840 -0.364 0.000 0.752 78 L CB -0.271 41.428 42.059 -0.601 0.000 0.906 78 L HN 0.655 nan 8.230 nan 0.000 0.436 79 S N -1.973 113.749 115.700 0.037 0.000 2.603 79 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 79 S C 1.355 176.046 174.600 0.152 0.000 0.972 79 S CA 0.567 58.852 58.200 0.142 0.000 0.935 79 S CB -0.389 62.871 63.200 0.100 0.000 0.769 79 S HN 0.383 nan 8.310 nan 0.000 0.536 80 D N 0.974 121.451 120.400 0.128 0.000 2.347 80 D HA 0.162 4.802 4.640 -0.000 0.000 0.215 80 D C -0.162 176.245 176.300 0.179 0.000 0.976 80 D CA 0.543 54.625 54.000 0.136 0.000 0.884 80 D CB 0.160 41.035 40.800 0.125 0.000 0.915 80 D HN 0.463 nan 8.370 nan 0.000 0.526 81 I N 2.568 123.292 120.570 0.257 0.000 2.362 81 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 81 I C -2.138 174.213 176.117 0.391 0.000 0.994 81 I CA -2.024 59.461 61.300 0.308 0.000 1.158 81 I CB 1.859 40.087 38.000 0.380 0.000 1.315 81 I HN -0.261 nan 8.210 nan 0.000 0.451 82 P HA 0.018 nan 4.420 nan 0.000 0.272 82 P C -0.384 176.878 177.300 -0.063 0.000 1.230 82 P CA -0.438 62.725 63.100 0.104 0.000 0.788 82 P CB 0.725 32.445 31.700 0.033 0.000 0.949 83 E N 0.779 120.742 120.200 -0.395 0.000 2.059 83 E HA 0.233 4.583 4.350 -0.000 0.000 0.262 83 E C 0.484 176.860 176.600 -0.374 0.000 1.230 83 E CA 0.290 56.196 56.400 -0.824 0.000 0.951 83 E CB -1.124 28.147 29.700 -0.715 0.000 1.038 83 E HN 0.801 nan 8.360 nan 0.000 0.425 84 G N 4.232 112.877 108.800 -0.259 0.000 2.161 84 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.140 84 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.140 84 G C -0.217 174.637 174.900 -0.077 0.000 1.040 84 G CA -0.592 44.423 45.100 -0.142 0.000 0.735 84 G HN 0.391 nan 8.290 nan 0.000 0.496 85 K N 0.106 120.495 120.400 -0.018 0.000 2.378 85 K HA 0.410 4.730 4.320 -0.000 0.000 0.252 85 K C -0.989 175.635 176.600 0.039 0.000 0.931 85 K CA -0.903 55.385 56.287 0.002 0.000 0.794 85 K CB 1.789 34.304 32.500 0.024 0.000 1.181 85 K HN 0.160 nan 8.250 nan 0.000 0.425 86 N N 2.660 121.342 118.700 -0.030 0.000 2.434 86 N HA 0.195 4.935 4.740 -0.000 0.000 0.272 86 N C -0.768 174.724 175.510 -0.030 0.000 1.040 86 N CA -0.177 52.846 53.050 -0.045 0.000 0.956 86 N CB 0.615 38.977 38.487 -0.208 0.000 1.108 86 N HN 0.312 nan 8.380 nan 0.000 0.481 87 M N 3.052 122.700 119.600 0.080 0.000 2.181 87 M HA 0.417 4.897 4.480 -0.000 0.000 0.323 87 M C -1.114 175.271 176.300 0.143 0.000 1.004 87 M CA -0.704 54.645 55.300 0.082 0.000 0.941 87 M CB 1.290 33.992 32.600 0.169 0.000 1.579 87 M HN 0.680 nan 8.290 nan 0.000 0.427 88 A N 5.711 128.535 122.820 0.006 0.000 2.506 88 A HA 0.600 4.920 4.320 -0.000 0.000 0.320 88 A C -1.024 176.523 177.584 -0.063 0.000 1.424 88 A CA -0.265 51.877 52.037 0.175 0.000 1.044 88 A CB -0.413 18.712 19.000 0.208 0.000 1.140 88 A HN 0.694 nan 8.150 nan 0.000 0.538 89 F N 1.030 121.089 119.950 0.181 0.000 2.440 89 F HA 0.454 4.981 4.527 -0.000 0.000 0.328 89 F C 0.779 176.640 175.800 0.101 0.000 1.070 89 F CA -0.384 57.682 58.000 0.111 0.000 1.011 89 F CB 1.660 40.705 39.000 0.075 0.000 1.226 89 F HN 0.423 nan 8.300 nan 0.000 0.491 90 K N 1.663 122.249 120.400 0.310 0.000 2.227 90 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 90 K C -1.852 174.928 176.600 0.301 0.000 1.041 90 K CA -0.430 55.988 56.287 0.218 0.000 0.905 90 K CB 0.854 33.438 32.500 0.140 0.000 1.068 90 K HN 0.657 nan 8.250 nan 0.000 0.470 91 W N 4.775 126.087 121.300 0.019 0.000 3.211 91 W HA 0.274 4.934 4.660 -0.000 0.000 0.335 91 W C -0.523 175.978 176.519 -0.029 0.000 1.113 91 W CA -0.648 56.691 57.345 -0.010 0.000 1.235 91 W CB 0.852 30.297 29.460 -0.025 0.000 1.365 91 W HN 0.808 nan 8.180 nan 0.000 0.476 92 R N 3.679 123.847 120.500 -0.552 0.000 3.946 92 R HA -0.219 4.121 4.340 -0.000 0.000 0.329 92 R C 1.140 177.278 176.300 -0.270 0.000 1.209 92 R CA 1.653 57.427 56.100 -0.543 0.000 0.909 92 R CB -1.741 28.040 30.300 -0.865 0.000 1.355 92 R HN 1.610 nan 8.270 nan 0.000 0.539 93 G N -0.769 107.942 108.800 -0.148 0.000 2.195 93 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 93 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 93 G C -0.054 174.801 174.900 -0.075 0.000 0.984 93 G CA 0.659 45.706 45.100 -0.089 0.000 0.633 93 G HN 0.186 nan 8.290 nan 0.000 0.525 94 K N 0.623 120.970 120.400 -0.089 0.000 2.427 94 K HA 0.508 4.828 4.320 -0.000 0.000 0.252 94 K C -2.874 173.685 176.600 -0.068 0.000 0.931 94 K CA -1.933 54.302 56.287 -0.088 0.000 0.793 94 K CB 2.650 35.080 32.500 -0.117 0.000 1.211 94 K HN -0.030 nan 8.250 nan 0.000 0.426 95 P HA 0.107 nan 4.420 nan 0.000 0.268 95 P C -0.710 176.451 177.300 -0.232 0.000 1.205 95 P CA -0.509 62.495 63.100 -0.161 0.000 0.771 95 P CB 0.455 31.977 31.700 -0.298 0.000 0.858 96 L N 4.295 125.507 121.223 -0.017 0.000 2.322 96 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 96 L C -1.312 175.708 176.870 0.251 0.000 1.014 96 L CA -0.272 54.605 54.840 0.063 0.000 0.815 96 L CB 0.339 42.502 42.059 0.172 0.000 1.247 96 L HN 0.118 nan 8.230 nan 0.000 0.421 97 F N 5.506 125.506 119.950 0.084 0.000 2.347 97 F HA 0.431 4.958 4.527 -0.000 0.000 0.366 97 F C -0.172 175.697 175.800 0.115 0.000 1.107 97 F CA -1.008 57.060 58.000 0.113 0.000 1.058 97 F CB 1.440 40.476 39.000 0.059 0.000 1.236 97 F HN 0.057 nan 8.300 nan 0.000 0.456 98 V N 5.030 125.161 119.914 0.361 0.000 2.383 98 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 98 V C 0.175 176.468 176.094 0.332 0.000 1.036 98 V CA -0.737 61.721 62.300 0.265 0.000 0.889 98 V CB 1.464 33.385 31.823 0.163 0.000 0.985 98 V HN 0.561 nan 8.190 nan 0.000 0.459 99 R N 2.791 123.506 120.500 0.359 0.000 2.422 99 R HA 0.340 4.680 4.340 -0.000 0.000 0.307 99 R C -0.528 175.927 176.300 0.258 0.000 1.004 99 R CA -0.656 55.613 56.100 0.282 0.000 0.882 99 R CB 0.913 31.346 30.300 0.221 0.000 1.164 99 R HN 0.910 nan 8.270 nan 0.000 0.489 100 H N 3.243 122.339 119.070 0.044 0.000 2.886 100 H HA 0.138 4.694 4.556 -0.000 0.000 0.329 100 H C -0.277 174.882 175.328 -0.281 0.000 1.044 100 H CA 0.134 55.935 56.048 -0.412 0.000 1.456 100 H CB 0.641 30.211 29.762 -0.319 0.000 1.464 100 H HN 0.239 nan 8.280 nan 0.000 0.573 101 R N 3.067 123.490 120.500 -0.129 0.000 2.437 101 R HA 0.154 4.494 4.340 -0.000 0.000 0.310 101 R C -0.172 176.032 176.300 -0.159 0.000 0.955 101 R CA -0.730 55.298 56.100 -0.120 0.000 0.851 101 R CB 1.623 31.878 30.300 -0.074 0.000 1.161 101 R HN 0.707 nan 8.270 nan 0.000 0.446 102 T N -0.923 113.542 114.554 -0.149 0.000 2.766 102 T HA 0.070 4.420 4.350 -0.000 0.000 0.295 102 T C 1.292 175.938 174.700 -0.090 0.000 1.024 102 T CA -0.630 61.387 62.100 -0.138 0.000 1.018 102 T CB 1.314 70.109 68.868 -0.122 0.000 1.002 102 T HN 0.434 nan 8.240 nan 0.000 0.532 103 K N 0.273 120.627 120.400 -0.077 0.000 2.097 103 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 103 K C 2.129 178.709 176.600 -0.034 0.000 1.049 103 K CA 1.337 57.594 56.287 -0.050 0.000 0.933 103 K CB -0.205 32.269 32.500 -0.044 0.000 0.717 103 K HN 0.527 nan 8.250 nan 0.000 0.442 104 K N 0.904 121.281 120.400 -0.038 0.000 2.148 104 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 104 K C 1.816 178.405 176.600 -0.018 0.000 1.050 104 K CA 1.282 57.553 56.287 -0.027 0.000 0.942 104 K CB 0.123 32.604 32.500 -0.032 0.000 0.724 104 K HN 0.218 nan 8.250 nan 0.000 0.446 105 E N -0.112 120.072 120.200 -0.027 0.000 2.047 105 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 105 E C 1.800 178.404 176.600 0.007 0.000 0.987 105 E CA 1.289 57.680 56.400 -0.014 0.000 0.799 105 E CB -0.054 29.626 29.700 -0.033 0.000 0.752 105 E HN 0.268 nan 8.360 nan 0.000 0.449 106 I N 1.042 121.613 120.570 0.001 0.000 2.394 106 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 106 I C 1.735 177.869 176.117 0.028 0.000 1.136 106 I CA 0.974 62.286 61.300 0.020 0.000 1.425 106 I CB -0.186 37.820 38.000 0.011 0.000 1.079 106 I HN -0.027 nan 8.210 nan 0.000 0.425 107 D N 0.584 120.994 120.400 0.016 0.000 2.123 107 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 107 D C 2.249 178.565 176.300 0.026 0.000 0.992 107 D CA 1.284 55.295 54.000 0.019 0.000 0.833 107 D CB 0.008 40.812 40.800 0.008 0.000 0.954 107 D HN 0.269 nan 8.370 nan 0.000 0.455 108 Q N -0.264 119.554 119.800 0.029 0.000 2.123 108 Q HA -0.091 4.249 4.340 -0.000 0.000 0.199 108 Q C 1.688 177.714 176.000 0.044 0.000 0.966 108 Q CA 0.919 56.746 55.803 0.041 0.000 0.845 108 Q CB 0.260 29.029 28.738 0.052 0.000 0.907 108 Q HN 0.164 nan 8.270 nan 0.000 0.439 109 E N -0.468 119.759 120.200 0.045 0.000 2.112 109 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 109 E C 1.770 178.374 176.600 0.006 0.000 0.979 109 E CA 1.002 57.426 56.400 0.040 0.000 0.814 109 E CB -0.234 29.505 29.700 0.065 0.000 0.762 109 E HN 0.375 nan 8.360 nan 0.000 0.460 110 A N 1.223 124.063 122.820 0.033 0.000 1.969 110 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 110 A C 2.292 179.871 177.584 -0.009 0.000 1.169 110 A CA 1.673 53.739 52.037 0.048 0.000 0.635 110 A CB -0.262 18.808 19.000 0.117 0.000 0.810 110 A HN 0.234 nan 8.150 nan 0.000 0.445 111 A N -0.937 121.885 122.820 0.003 0.000 1.935 111 A HA 0.364 4.684 4.320 -0.000 0.000 0.214 111 A C 1.195 178.771 177.584 -0.013 0.000 1.178 111 A CA 0.589 52.629 52.037 0.005 0.000 0.640 111 A CB -0.599 18.413 19.000 0.020 0.000 0.825 111 A HN 0.355 nan 8.150 nan 0.000 0.447 112 V N 1.374 121.278 119.914 -0.017 0.000 2.924 112 V HA 0.047 4.167 4.120 -0.000 0.000 0.305 112 V C 0.240 176.303 176.094 -0.052 0.000 1.073 112 V CA -0.435 61.858 62.300 -0.012 0.000 1.098 112 V CB 0.960 32.797 31.823 0.022 0.000 1.000 112 V HN 0.571 nan 8.190 nan 0.000 0.484 113 E N 3.166 123.347 120.200 -0.032 0.000 2.324 113 E HA 0.056 4.406 4.350 -0.000 0.000 0.271 113 E C 0.729 177.297 176.600 -0.054 0.000 1.028 113 E CA -0.240 56.138 56.400 -0.037 0.000 0.890 113 E CB 1.508 31.200 29.700 -0.014 0.000 1.004 113 E HN 0.566 nan 8.360 nan 0.000 0.431 114 V N 2.958 122.836 119.914 -0.060 0.000 2.427 114 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 114 V C 2.238 178.322 176.094 -0.017 0.000 1.051 114 V CA 1.570 63.844 62.300 -0.044 0.000 1.048 114 V CB -0.207 31.603 31.823 -0.022 0.000 0.666 114 V HN 0.628 nan 8.190 nan 0.000 0.456 115 S N -0.788 114.906 115.700 -0.009 0.000 2.399 115 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 115 S C 1.907 176.502 174.600 -0.009 0.000 1.022 115 S CA 1.178 59.377 58.200 -0.003 0.000 0.983 115 S CB -0.157 63.044 63.200 0.002 0.000 0.803 115 S HN 0.600 nan 8.310 nan 0.000 0.480 116 Q N 0.300 120.089 119.800 -0.017 0.000 2.360 116 Q HA 0.227 4.567 4.340 -0.000 0.000 0.202 116 Q C 0.116 176.093 176.000 -0.039 0.000 0.915 116 Q CA 0.051 55.841 55.803 -0.022 0.000 0.943 116 Q CB -0.023 28.706 28.738 -0.016 0.000 1.064 116 Q HN 0.499 nan 8.270 nan 0.000 0.511 117 L N 0.354 121.551 121.223 -0.043 0.000 2.452 117 L HA 0.174 4.514 4.340 -0.000 0.000 0.267 117 L C 1.898 178.746 176.870 -0.036 0.000 1.188 117 L CA -0.260 54.548 54.840 -0.053 0.000 0.821 117 L CB 0.551 42.584 42.059 -0.044 0.000 1.102 117 L HN -0.094 nan 8.230 nan 0.000 0.470 118 R N 0.386 120.861 120.500 -0.042 0.000 2.092 118 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 118 R C -0.136 176.160 176.300 -0.007 0.000 1.119 118 R CA 1.083 57.167 56.100 -0.026 0.000 0.970 118 R CB 0.119 30.398 30.300 -0.035 0.000 0.864 118 R HN 0.663 nan 8.270 nan 0.000 0.440 119 D N 0.656 121.056 120.400 -0.001 0.000 2.446 119 D HA 0.167 4.807 4.640 -0.000 0.000 0.251 119 D C -2.546 173.766 176.300 0.020 0.000 1.137 119 D CA -2.517 51.493 54.000 0.017 0.000 0.890 119 D CB 1.442 42.263 40.800 0.034 0.000 1.071 119 D HN -0.041 nan 8.370 nan 0.000 0.528 120 P HA 0.148 nan 4.420 nan 0.000 0.273 120 P C -0.827 176.497 177.300 0.038 0.000 1.319 120 P CA -0.074 63.039 63.100 0.021 0.000 0.885 120 P CB 0.473 32.184 31.700 0.019 0.000 1.015 121 Q N 1.352 121.178 119.800 0.043 0.000 2.359 121 Q HA 0.273 4.612 4.340 -0.000 0.000 0.274 121 Q C -0.438 175.611 176.000 0.081 0.000 1.074 121 Q CA -0.775 55.073 55.803 0.075 0.000 0.810 121 Q CB 2.269 31.056 28.738 0.081 0.000 1.342 121 Q HN 0.537 nan 8.270 nan 0.000 0.427 122 H N 2.113 121.209 119.070 0.043 0.000 2.690 122 H HA -0.035 4.521 4.556 -0.000 0.000 0.365 122 H C 0.498 175.862 175.328 0.061 0.000 1.142 122 H CA 0.954 57.030 56.048 0.047 0.000 1.417 122 H CB 1.230 31.017 29.762 0.042 0.000 1.446 122 H HN 0.863 nan 8.280 nan 0.000 0.599 123 D N 2.911 123.442 120.400 0.218 0.000 2.144 123 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 123 D C 2.171 178.621 176.300 0.250 0.000 0.984 123 D CA 0.713 54.842 54.000 0.214 0.000 0.834 123 D CB 0.381 41.274 40.800 0.155 0.000 0.955 123 D HN 0.503 nan 8.370 nan 0.000 0.465 124 L N 0.770 122.189 121.223 0.327 0.000 2.191 124 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 124 L C 2.267 179.196 176.870 0.099 0.000 1.103 124 L CA 1.216 56.140 54.840 0.140 0.000 0.769 124 L CB -0.265 41.784 42.059 -0.016 0.000 0.908 124 L HN 0.168 nan 8.230 nan 0.000 0.438 125 E N -0.727 119.541 120.200 0.113 0.000 2.476 125 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 125 E C 1.701 178.370 176.600 0.116 0.000 1.064 125 E CA 0.046 56.502 56.400 0.092 0.000 0.866 125 E CB 0.142 29.887 29.700 0.075 0.000 0.952 125 E HN 0.448 nan 8.360 nan 0.000 0.492 126 R N 0.760 121.350 120.500 0.149 0.000 2.307 126 R HA 0.154 4.494 4.340 -0.000 0.000 0.200 126 R C 0.786 177.214 176.300 0.213 0.000 0.893 126 R CA 0.447 56.645 56.100 0.163 0.000 1.042 126 R CB 1.165 31.560 30.300 0.158 0.000 1.059 126 R HN 0.140 nan 8.270 nan 0.000 0.530 127 V N -2.890 117.157 119.914 0.221 0.000 3.158 127 V HA 0.433 4.553 4.120 -0.000 0.000 0.315 127 V C 0.476 176.737 176.094 0.279 0.000 1.148 127 V CA -1.009 61.472 62.300 0.302 0.000 1.042 127 V CB 2.388 34.374 31.823 0.271 0.000 1.101 127 V HN -0.185 nan 8.190 nan 0.000 0.448 128 K N -0.451 120.183 120.400 0.389 0.000 2.225 128 K HA 0.359 4.679 4.320 -0.000 0.000 0.204 128 K C 0.236 176.997 176.600 0.269 0.000 1.047 128 K CA 0.460 56.929 56.287 0.303 0.000 0.970 128 K CB 0.263 32.975 32.500 0.353 0.000 0.939 128 K HN 0.517 nan 8.250 nan 0.000 0.472 129 K N 1.550 122.156 120.400 0.343 0.000 2.274 129 K HA 0.229 4.549 4.320 -0.000 0.000 0.262 129 K C -2.284 174.431 176.600 0.193 0.000 0.961 129 K CA -1.776 54.623 56.287 0.187 0.000 0.833 129 K CB 1.965 34.485 32.500 0.033 0.000 1.102 129 K HN -0.213 nan 8.250 nan 0.000 0.436 130 P HA -0.142 nan 4.420 nan 0.000 0.230 130 P C 0.702 178.026 177.300 0.041 0.000 1.158 130 P CA 0.831 63.987 63.100 0.094 0.000 0.769 130 P CB 0.336 32.074 31.700 0.064 0.000 0.807 131 E N -1.299 118.880 120.200 -0.036 0.000 2.474 131 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 131 E C -0.418 175.939 176.600 -0.405 0.000 1.041 131 E CA 0.148 56.410 56.400 -0.230 0.000 0.874 131 E CB -0.263 29.241 29.700 -0.326 0.000 0.914 131 E HN 0.316 nan 8.360 nan 0.000 0.498 132 W N 1.050 122.400 121.300 0.084 0.000 2.424 132 W HA 0.432 5.092 4.660 -0.000 0.000 0.318 132 W C -0.908 175.672 176.519 0.102 0.000 1.016 132 W CA -0.967 56.436 57.345 0.096 0.000 1.268 132 W CB 1.766 31.327 29.460 0.169 0.000 1.297 132 W HN -0.255 nan 8.180 nan 0.000 0.428 133 V N 6.557 126.650 119.914 0.297 0.000 2.347 133 V HA 0.486 4.606 4.120 -0.000 0.000 0.280 133 V C -0.480 175.698 176.094 0.140 0.000 1.021 133 V CA -0.742 61.681 62.300 0.204 0.000 0.847 133 V CB 0.510 32.456 31.823 0.204 0.000 0.990 133 V HN 0.386 nan 8.190 nan 0.000 0.444 134 I N 8.040 128.580 120.570 -0.050 0.000 2.339 134 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 134 I C -0.390 175.707 176.117 -0.034 0.000 0.994 134 I CA 0.065 61.278 61.300 -0.145 0.000 1.191 134 I CB 1.374 39.031 38.000 -0.571 0.000 1.343 134 I HN 0.394 nan 8.210 nan 0.000 0.458 135 L N 6.594 127.843 121.223 0.044 0.000 2.422 135 L HA 0.560 4.900 4.340 -0.000 0.000 0.264 135 L C -0.541 176.313 176.870 -0.027 0.000 0.984 135 L CA -0.766 54.089 54.840 0.026 0.000 0.819 135 L CB 2.229 44.296 42.059 0.014 0.000 1.330 135 L HN 0.389 nan 8.230 nan 0.000 0.410 136 I N 1.839 122.381 120.570 -0.047 0.000 2.505 136 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 136 I C 1.230 177.158 176.117 -0.314 0.000 1.104 136 I CA 0.559 61.792 61.300 -0.112 0.000 1.387 136 I CB 0.866 38.857 38.000 -0.016 0.000 1.404 136 I HN 0.778 nan 8.210 nan 0.000 0.528 137 G N 6.691 115.125 108.800 -0.610 0.000 3.455 137 G HA2 0.313 4.273 3.960 -0.000 0.000 0.250 137 G HA3 0.313 4.273 3.960 -0.000 0.000 0.250 137 G C -0.094 174.494 174.900 -0.521 0.000 1.071 137 G CA -0.049 44.464 45.100 -0.979 0.000 1.812 137 G HN 0.377 nan 8.290 nan 0.000 0.643 138 V N 0.734 120.453 119.914 -0.325 0.000 2.443 138 V HA 0.181 4.301 4.120 -0.000 0.000 0.293 138 V C 0.425 176.433 176.094 -0.144 0.000 1.021 138 V CA -1.437 60.750 62.300 -0.188 0.000 0.848 138 V CB 1.322 33.065 31.823 -0.134 0.000 0.998 138 V HN 0.412 nan 8.190 nan 0.000 0.424 139 C N 5.079 124.335 119.300 -0.074 0.000 2.634 139 C HA 0.137 4.597 4.460 -0.000 0.000 0.418 139 C C 2.129 177.190 174.990 0.118 0.000 1.373 139 C CA 0.714 59.770 59.018 0.064 0.000 1.756 139 C CB 0.126 27.971 27.740 0.176 0.000 2.589 139 C HN 1.066 nan 8.230 nan 0.000 0.602 140 T N 1.944 116.616 114.554 0.196 0.000 3.113 140 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 140 T C 1.487 176.290 174.700 0.171 0.000 1.143 140 T CA 1.573 63.762 62.100 0.150 0.000 1.090 140 T CB -0.531 68.431 68.868 0.157 0.000 0.922 140 T HN 0.944 nan 8.240 nan 0.000 0.521 141 H N 1.321 120.446 119.070 0.092 0.000 2.290 141 H HA 0.184 4.740 4.556 -0.000 0.000 0.306 141 H C 1.063 176.407 175.328 0.027 0.000 1.049 141 H CA 1.211 57.288 56.048 0.050 0.000 1.288 141 H CB 0.016 29.818 29.762 0.066 0.000 1.406 141 H HN 0.311 nan 8.280 nan 0.000 0.515 142 L N -0.744 120.435 121.223 -0.072 0.000 3.410 142 L HA 0.257 4.597 4.340 -0.000 0.000 0.309 142 L C 0.713 177.570 176.870 -0.021 0.000 1.254 142 L CA 0.445 55.197 54.840 -0.147 0.000 1.048 142 L CB 1.846 43.731 42.059 -0.290 0.000 1.442 142 L HN 0.705 nan 8.230 nan 0.000 0.615 143 G N -0.078 108.733 108.800 0.018 0.000 2.130 143 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 143 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 143 G C 0.172 175.068 174.900 -0.007 0.000 0.999 143 G CA -0.130 44.968 45.100 -0.004 0.000 0.686 143 G HN 0.284 nan 8.290 nan 0.000 0.515 144 c N -0.085 118.527 118.600 0.020 0.000 2.500 144 c HA 0.584 5.154 4.570 -0.000 0.000 0.367 144 c C 1.328 175.411 174.090 -0.011 0.000 1.283 144 c CA -0.589 55.744 56.329 0.006 0.000 2.456 144 c CB 1.213 43.730 42.510 0.012 0.000 2.457 144 c HN 0.500 nan 8.230 nan 0.000 0.632 145 V N 3.680 123.591 119.914 -0.004 0.000 2.389 145 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 145 V C -2.053 174.097 176.094 0.094 0.000 1.049 145 V CA -0.947 61.362 62.300 0.016 0.000 0.932 145 V CB 0.015 31.870 31.823 0.053 0.000 1.011 145 V HN 0.775 nan 8.190 nan 0.000 0.475 146 P HA 0.232 nan 4.420 nan 0.000 0.268 146 P C -0.189 177.311 177.300 0.334 0.000 1.204 146 P CA -0.065 63.151 63.100 0.193 0.000 0.768 146 P CB 0.526 32.287 31.700 0.102 0.000 0.842 147 I N 2.012 122.747 120.570 0.274 0.000 2.474 147 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 147 I C 0.872 177.127 176.117 0.230 0.000 1.048 147 I CA -0.399 61.036 61.300 0.225 0.000 1.383 147 I CB 0.823 38.930 38.000 0.177 0.000 1.412 147 I HN 0.354 nan 8.210 nan 0.000 0.531 148 A N 5.838 128.703 122.820 0.074 0.000 2.511 148 A HA 0.136 4.456 4.320 -0.000 0.000 0.242 148 A C 0.801 178.330 177.584 -0.093 0.000 1.069 148 A CA -0.024 51.950 52.037 -0.105 0.000 0.763 148 A CB -0.149 18.733 19.000 -0.198 0.000 1.001 148 A HN 0.954 nan 8.150 nan 0.000 0.498 149 N N -1.298 117.297 118.700 -0.175 0.000 2.754 149 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 149 N C -0.114 175.373 175.510 -0.038 0.000 1.093 149 N CA 1.037 54.020 53.050 -0.111 0.000 0.699 149 N CB -1.330 37.097 38.487 -0.100 0.000 1.016 149 N HN 1.256 nan 8.380 nan 0.000 0.552 150 A N -0.728 122.100 122.820 0.014 0.000 2.469 150 A HA 0.916 5.236 4.320 -0.000 0.000 0.299 150 A C 0.803 178.427 177.584 0.067 0.000 1.098 150 A CA 0.335 52.396 52.037 0.040 0.000 0.737 150 A CB 1.775 20.845 19.000 0.116 0.000 1.312 150 A HN 1.047 nan 8.150 nan 0.000 0.414 151 G N 0.153 108.906 108.800 -0.077 0.000 2.725 151 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.220 151 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.220 151 G C -0.357 174.626 174.900 0.137 0.000 1.357 151 G CA 0.260 45.349 45.100 -0.018 0.000 0.866 151 G HN 0.759 nan 8.290 nan 0.000 0.548 152 D N -0.327 120.267 120.400 0.324 0.000 2.431 152 D HA 0.295 4.935 4.640 -0.000 0.000 0.213 152 D C 0.729 176.805 176.300 -0.373 0.000 1.130 152 D CA 0.341 54.295 54.000 -0.077 0.000 0.834 152 D CB 0.215 40.865 40.800 -0.251 0.000 0.985 152 D HN 0.227 nan 8.370 nan 0.000 0.504 153 F N -0.225 119.800 119.950 0.125 0.000 2.814 153 F HA 0.282 4.809 4.527 -0.000 0.000 0.326 153 F C 1.550 177.390 175.800 0.066 0.000 1.159 153 F CA -0.438 57.613 58.000 0.085 0.000 1.234 153 F CB 1.074 40.137 39.000 0.106 0.000 1.016 153 F HN -0.056 nan 8.300 nan 0.000 0.510 154 G N 0.463 109.345 108.800 0.136 0.000 2.166 154 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 154 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 154 G C 0.996 175.893 174.900 -0.005 0.000 0.986 154 G CA 0.447 45.574 45.100 0.045 0.000 0.683 154 G HN 0.713 nan 8.290 nan 0.000 0.527 155 G N -1.216 107.599 108.800 0.025 0.000 2.472 155 G HA2 0.535 4.495 3.960 -0.000 0.000 0.199 155 G HA3 0.535 4.495 3.960 -0.000 0.000 0.199 155 G C -0.181 174.487 174.900 -0.387 0.000 1.547 155 G CA 0.147 45.143 45.100 -0.172 0.000 0.701 155 G HN 0.511 nan 8.290 nan 0.000 0.623 156 Y N -1.244 119.196 120.300 0.233 0.000 2.504 156 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 156 Y C -1.668 174.448 175.900 0.360 0.000 1.023 156 Y CA -1.162 57.086 58.100 0.246 0.000 1.020 156 Y CB 2.226 40.810 38.460 0.207 0.000 1.282 156 Y HN 0.331 nan 8.280 nan 0.000 0.454 157 Y N 2.681 123.151 120.300 0.283 0.000 2.338 157 Y HA 0.544 5.094 4.550 -0.000 0.000 0.333 157 Y C -0.894 175.103 175.900 0.160 0.000 0.968 157 Y CA -1.638 56.533 58.100 0.118 0.000 1.123 157 Y CB 1.141 39.548 38.460 -0.089 0.000 1.165 157 Y HN 0.885 nan 8.280 nan 0.000 0.452 158 C N 10.034 129.176 119.300 -0.264 0.000 2.482 158 C HA 0.428 4.888 4.460 -0.000 0.000 0.378 158 C C -1.449 173.073 174.990 -0.781 0.000 1.284 158 C CA -1.794 57.046 59.018 -0.296 0.000 1.826 158 C CB 0.032 27.774 27.740 0.003 0.000 2.473 158 C HN 0.803 nan 8.230 nan 0.000 0.562 159 P HA 0.129 nan 4.420 nan 0.000 0.253 159 P C 1.138 178.294 177.300 -0.241 0.000 1.260 159 P CA 0.453 63.339 63.100 -0.356 0.000 0.800 159 P CB -0.225 31.446 31.700 -0.048 0.000 1.162 160 c N -0.804 117.628 118.600 -0.280 0.000 2.518 160 c HA 0.010 4.580 4.570 -0.000 0.000 0.279 160 c C 1.585 175.207 174.090 -0.781 0.000 1.279 160 c CA 1.090 57.154 56.329 -0.442 0.000 1.703 160 c CB -1.591 40.732 42.510 -0.312 0.000 2.072 160 c HN 0.397 nan 8.230 nan 0.000 0.487 161 H N -1.690 117.389 119.070 0.015 0.000 2.985 161 H HA 0.373 4.929 4.556 -0.000 0.000 0.246 161 H C 0.959 176.288 175.328 0.001 0.000 1.181 161 H CA 0.540 56.613 56.048 0.041 0.000 0.972 161 H CB -0.169 29.662 29.762 0.114 0.000 2.016 161 H HN 0.368 nan 8.280 nan 0.000 0.672 162 G N 1.028 109.815 108.800 -0.021 0.000 2.291 162 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.271 162 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.271 162 G C -0.167 174.811 174.900 0.129 0.000 1.099 162 G CA 0.174 45.340 45.100 0.109 0.000 0.919 162 G HN 0.314 nan 8.290 nan 0.000 0.496 163 S N 0.935 116.571 115.700 -0.107 0.000 2.474 163 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 163 S C 0.294 174.870 174.600 -0.041 0.000 1.227 163 S CA -0.342 57.800 58.200 -0.097 0.000 1.050 163 S CB 0.268 63.392 63.200 -0.128 0.000 0.939 163 S HN 0.424 nan 8.310 nan 0.000 0.490 164 H N 3.501 122.566 119.070 -0.009 0.000 2.581 164 H HA 0.255 4.811 4.556 -0.000 0.000 0.308 164 H C -1.005 174.305 175.328 -0.030 0.000 1.040 164 H CA -0.214 55.948 56.048 0.190 0.000 1.231 164 H CB 0.577 30.544 29.762 0.342 0.000 1.396 164 H HN 0.533 nan 8.280 nan 0.000 0.467 165 Y N 1.656 122.147 120.300 0.319 0.000 2.419 165 Y HA 0.078 4.628 4.550 -0.000 0.000 0.328 165 Y C 0.785 176.861 175.900 0.294 0.000 1.162 165 Y CA -0.956 57.298 58.100 0.257 0.000 1.174 165 Y CB 1.004 39.637 38.460 0.289 0.000 1.228 165 Y HN 0.654 nan 8.280 nan 0.000 0.473 166 D N 0.253 120.873 120.400 0.368 0.000 2.478 166 D HA 0.362 5.002 4.640 -0.000 0.000 0.269 166 D C 0.689 177.164 176.300 0.291 0.000 1.232 166 D CA -0.484 53.692 54.000 0.293 0.000 1.059 166 D CB 0.500 41.410 40.800 0.183 0.000 1.104 166 D HN 0.528 nan 8.370 nan 0.000 0.566 167 A N -0.734 122.190 122.820 0.173 0.000 2.206 167 A HA -0.013 4.307 4.320 -0.000 0.000 0.211 167 A C 1.951 179.651 177.584 0.194 0.000 1.158 167 A CA 0.835 52.947 52.037 0.125 0.000 0.761 167 A CB -0.798 18.224 19.000 0.037 0.000 0.801 167 A HN 0.397 nan 8.150 nan 0.000 0.473 168 S N -1.413 114.405 115.700 0.196 0.000 2.496 168 S HA 0.281 4.751 4.470 -0.000 0.000 0.224 168 S C 1.496 176.229 174.600 0.221 0.000 0.996 168 S CA 1.264 59.577 58.200 0.187 0.000 0.927 168 S CB -0.238 63.046 63.200 0.140 0.000 0.774 168 S HN 1.635 nan 8.310 nan 0.000 0.524 169 G N 1.188 110.165 108.800 0.295 0.000 2.157 169 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 169 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 169 G C 0.009 175.085 174.900 0.294 0.000 0.979 169 G CA -0.120 45.124 45.100 0.241 0.000 0.650 169 G HN 0.501 nan 8.290 nan 0.000 0.529 170 R N -0.368 120.301 120.500 0.282 0.000 2.390 170 R HA 0.530 4.870 4.340 -0.000 0.000 0.291 170 R C 0.296 176.729 176.300 0.220 0.000 1.070 170 R CA -0.786 55.444 56.100 0.216 0.000 1.014 170 R CB 1.157 31.511 30.300 0.091 0.000 1.007 170 R HN 0.238 nan 8.270 nan 0.000 0.466 171 I N 2.787 123.427 120.570 0.116 0.000 2.556 171 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 171 I C 0.817 176.806 176.117 -0.214 0.000 1.114 171 I CA 0.598 61.784 61.300 -0.190 0.000 1.418 171 I CB 0.471 38.330 38.000 -0.236 0.000 1.394 171 I HN 0.579 nan 8.210 nan 0.000 0.552 172 R N 5.100 125.414 120.500 -0.310 0.000 2.320 172 R HA 0.334 4.674 4.340 -0.000 0.000 0.193 172 R C 0.037 176.176 176.300 -0.269 0.000 0.885 172 R CA 0.090 55.926 56.100 -0.441 0.000 1.085 172 R CB -0.116 29.554 30.300 -1.050 0.000 1.253 172 R HN 0.485 nan 8.270 nan 0.000 0.636 173 K N -0.252 120.069 120.400 -0.131 0.000 2.477 173 K HA 0.484 4.804 4.320 -0.000 0.000 0.255 173 K C -0.527 176.085 176.600 0.020 0.000 0.952 173 K CA 0.170 56.449 56.287 -0.014 0.000 0.826 173 K CB 2.272 34.785 32.500 0.022 0.000 1.331 173 K HN 0.247 nan 8.250 nan 0.000 0.437 174 G N 2.339 111.147 108.800 0.013 0.000 2.582 174 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.222 174 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.222 174 G C -2.266 172.562 174.900 -0.120 0.000 1.311 174 G CA -0.448 44.648 45.100 -0.008 0.000 0.915 174 G HN 0.490 nan 8.290 nan 0.000 0.528 175 P HA 0.393 nan 4.420 nan 0.000 0.226 175 P C 1.052 178.167 177.300 -0.309 0.000 1.161 175 P CA 1.350 64.223 63.100 -0.378 0.000 0.804 175 P CB 0.045 31.238 31.700 -0.845 0.000 0.829 176 A N 2.122 124.796 122.820 -0.243 0.000 2.520 176 A HA 0.196 4.516 4.320 -0.000 0.000 0.245 176 A C -1.017 176.562 177.584 -0.008 0.000 1.072 176 A CA -0.674 51.344 52.037 -0.032 0.000 0.761 176 A CB -0.323 18.706 19.000 0.050 0.000 1.004 176 A HN 0.114 nan 8.150 nan 0.000 0.499 177 P HA 0.056 nan 4.420 nan 0.000 0.220 177 P C 0.031 177.355 177.300 0.039 0.000 1.152 177 P CA 0.955 64.075 63.100 0.034 0.000 0.812 177 P CB 0.190 31.919 31.700 0.049 0.000 0.792 178 L N -0.653 120.615 121.223 0.076 0.000 2.350 178 L HA 0.383 4.723 4.340 -0.000 0.000 0.260 178 L C 0.088 177.050 176.870 0.154 0.000 1.015 178 L CA -1.273 53.620 54.840 0.088 0.000 0.821 178 L CB 1.667 43.772 42.059 0.076 0.000 1.370 178 L HN -0.251 nan 8.230 nan 0.000 0.416 179 N N 1.456 120.240 118.700 0.139 0.000 2.482 179 N HA 0.296 5.036 4.740 -0.000 0.000 0.260 179 N C -0.451 175.143 175.510 0.139 0.000 1.236 179 N CA -0.320 52.841 53.050 0.186 0.000 0.938 179 N CB 0.642 39.211 38.487 0.136 0.000 1.128 179 N HN 0.383 nan 8.380 nan 0.000 0.448 180 L N 0.746 122.024 121.223 0.090 0.000 2.514 180 L HA -0.016 4.324 4.340 -0.000 0.000 0.280 180 L C 1.351 178.221 176.870 0.001 0.000 1.223 180 L CA 0.357 55.168 54.840 -0.048 0.000 0.864 180 L CB 0.185 42.101 42.059 -0.238 0.000 1.118 180 L HN 0.311 nan 8.230 nan 0.000 0.494 181 E N 2.004 122.197 120.200 -0.010 0.000 2.383 181 E HA 0.021 4.371 4.350 -0.000 0.000 0.257 181 E C -0.832 175.801 176.600 0.055 0.000 1.079 181 E CA -0.211 56.205 56.400 0.027 0.000 0.934 181 E CB 0.727 30.439 29.700 0.019 0.000 0.978 181 E HN 0.260 nan 8.360 nan 0.000 0.462 182 V N 7.682 127.648 119.914 0.086 0.000 2.439 182 V HA 0.083 4.203 4.120 -0.000 0.000 0.271 182 V C -1.779 174.406 176.094 0.151 0.000 1.040 182 V CA -1.221 61.160 62.300 0.136 0.000 1.002 182 V CB 0.453 32.369 31.823 0.154 0.000 1.000 182 V HN 0.590 nan 8.190 nan 0.000 0.477 183 P HA 0.275 nan 4.420 nan 0.000 0.276 183 P C -0.351 177.058 177.300 0.183 0.000 1.252 183 P CA -0.463 62.758 63.100 0.202 0.000 0.802 183 P CB 0.457 32.251 31.700 0.156 0.000 1.035 184 S N 0.961 116.720 115.700 0.099 0.000 2.510 184 S HA 0.368 4.838 4.470 -0.000 0.000 0.279 184 S C -0.370 174.221 174.600 -0.016 0.000 1.284 184 S CA 0.064 58.252 58.200 -0.021 0.000 1.059 184 S CB -0.838 62.357 63.200 -0.008 0.000 0.901 184 S HN 0.458 nan 8.310 nan 0.000 0.491 185 Y N 0.040 120.239 120.300 -0.168 0.000 2.625 185 Y HA 0.771 5.321 4.550 -0.000 0.000 0.338 185 Y C -0.814 174.920 175.900 -0.277 0.000 1.123 185 Y CA -1.417 56.515 58.100 -0.281 0.000 1.046 185 Y CB 1.112 39.342 38.460 -0.384 0.000 1.299 185 Y HN 0.641 nan 8.280 nan 0.000 0.464 186 E N 1.127 121.223 120.200 -0.175 0.000 2.383 186 E HA 0.569 4.919 4.350 -0.000 0.000 0.275 186 E C -2.122 174.293 176.600 -0.309 0.000 0.918 186 E CA -0.990 55.288 56.400 -0.203 0.000 0.764 186 E CB 2.198 31.832 29.700 -0.110 0.000 1.252 186 E HN 0.454 nan 8.360 nan 0.000 0.449 187 F N 1.447 121.404 119.950 0.012 0.000 2.411 187 F HA 0.230 4.757 4.527 -0.000 0.000 0.350 187 F C 1.497 177.269 175.800 -0.047 0.000 1.114 187 F CA -0.316 57.658 58.000 -0.044 0.000 1.135 187 F CB 1.712 40.689 39.000 -0.038 0.000 1.120 187 F HN 0.582 nan 8.300 nan 0.000 0.495 188 T N -1.195 113.416 114.554 0.094 0.000 2.812 188 T HA -0.083 4.267 4.350 -0.000 0.000 0.264 188 T C 1.377 176.104 174.700 0.045 0.000 1.042 188 T CA 1.457 63.579 62.100 0.036 0.000 1.140 188 T CB -0.124 68.740 68.868 -0.007 0.000 0.870 188 T HN 0.641 nan 8.240 nan 0.000 0.445 189 S N 1.510 117.242 115.700 0.054 0.000 4.163 189 S HA 0.156 4.626 4.470 -0.000 0.000 0.164 189 S C 0.435 175.053 174.600 0.029 0.000 0.896 189 S CA 0.207 58.431 58.200 0.040 0.000 1.125 189 S CB 0.260 63.469 63.200 0.015 0.000 1.698 189 S HN 0.488 nan 8.310 nan 0.000 0.817 190 D N 0.767 121.164 120.400 -0.005 0.000 2.497 190 D HA 0.063 4.703 4.640 -0.000 0.000 0.256 190 D C 0.333 176.605 176.300 -0.046 0.000 1.273 190 D CA 0.491 54.456 54.000 -0.059 0.000 0.812 190 D CB -0.121 40.636 40.800 -0.072 0.000 1.190 190 D HN 0.568 nan 8.370 nan 0.000 0.524 191 D N 0.364 120.750 120.400 -0.023 0.000 2.216 191 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 191 D C 0.770 177.030 176.300 -0.068 0.000 0.960 191 D CA 0.257 54.237 54.000 -0.033 0.000 0.861 191 D CB 0.541 41.330 40.800 -0.018 0.000 0.985 191 D HN 0.172 nan 8.370 nan 0.000 0.493 192 M N 0.705 120.273 119.600 -0.052 0.000 2.572 192 M HA 0.373 4.853 4.480 -0.000 0.000 0.299 192 M C -1.571 174.675 176.300 -0.089 0.000 1.205 192 M CA -0.971 54.270 55.300 -0.098 0.000 0.876 192 M CB 3.802 36.348 32.600 -0.090 0.000 1.728 192 M HN -0.216 nan 8.290 nan 0.000 0.458 193 V N 3.931 123.710 119.914 -0.225 0.000 2.444 193 V HA 0.576 4.696 4.120 -0.000 0.000 0.294 193 V C -1.438 174.440 176.094 -0.360 0.000 1.022 193 V CA -0.559 61.524 62.300 -0.362 0.000 0.850 193 V CB 1.886 33.350 31.823 -0.597 0.000 0.992 193 V HN 0.765 nan 8.190 nan 0.000 0.426 194 I N 6.876 127.258 120.570 -0.314 0.000 2.354 194 I HA 0.617 4.787 4.170 -0.000 0.000 0.292 194 I C -0.884 175.055 176.117 -0.297 0.000 0.989 194 I CA -0.319 60.814 61.300 -0.278 0.000 1.188 194 I CB 1.624 39.517 38.000 -0.179 0.000 1.342 194 I HN 0.455 nan 8.210 nan 0.000 0.457 195 V N 7.234 126.910 119.914 -0.397 0.000 2.376 195 V HA 0.973 5.093 4.120 -0.000 0.000 0.287 195 V C 0.266 176.060 176.094 -0.500 0.000 1.015 195 V CA -0.148 61.846 62.300 -0.510 0.000 0.834 195 V CB 0.367 31.700 31.823 -0.817 0.000 1.001 195 V HN 1.051 nan 8.190 nan 0.000 0.428 196 G N 0.000 108.690 108.800 -0.184 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 45.175 45.100 0.124 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925