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 1u4c_1_B DATA FIRST_RESID 2 DATA SEQUENCE QIVQIEQAPK DYISDIKIIP SKSLLLITSW DGSLTVYKFD IQAKNVDLLQ DATA SEQUENCE SLRYKHPLLC CNFIDNTDLQ IYVGTVQGEI LKVDLIGSPS FQALTNNEAN DATA SEQUENCE LGICRICKYG DDKLIAASWD GLIEVIDPRN YGDGVIAVKN LNSNNTKVKN DATA SEQUENCE KIFTXDTNSS RLIVGXNNSQ VQWFRLPLCE DDNGTIEESG LKYQIRDVAL DATA SEQUENCE LPKEQEGYAC SSIDGRVAVE FFDDXXXXXX SSKRFAFRCH RLNLKDTNLA DATA SEQUENCE YPVNSIEFSP RHKFLYTAGS DGIISCWNLQ TRKKIKNFAK FNEDSVVKIA DATA SEQUENCE CSDNILCLAT SDDTFKTNAA XXXTIELNAS SIYIIFDYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.174 176.000 0.291 0.000 1.003 2 Q CA 0.000 55.949 55.803 0.243 0.000 1.022 2 Q CB 0.000 28.882 28.738 0.239 0.000 1.108 3 I N 3.948 124.645 120.570 0.212 0.000 2.355 3 I HA 0.498 4.668 4.170 0.000 0.000 0.288 3 I C -0.287 175.959 176.117 0.215 0.000 0.999 3 I CA -1.075 60.335 61.300 0.184 0.000 1.163 3 I CB 1.639 39.726 38.000 0.145 0.000 1.316 3 I HN 0.438 nan 8.210 nan 0.000 0.454 4 V N 4.201 124.226 119.914 0.185 0.000 2.444 4 V HA 0.451 4.572 4.120 0.000 0.000 0.294 4 V C -0.420 175.700 176.094 0.043 0.000 1.022 4 V CA -0.599 61.805 62.300 0.172 0.000 0.850 4 V CB 1.594 33.595 31.823 0.297 0.000 0.992 4 V HN 0.904 nan 8.190 nan 0.000 0.426 5 Q N 5.203 124.993 119.800 -0.018 0.000 2.288 5 Q HA 0.486 4.826 4.340 0.000 0.000 0.258 5 Q C -0.480 175.345 176.000 -0.293 0.000 0.957 5 Q CA -0.552 55.006 55.803 -0.408 0.000 0.919 5 Q CB 1.203 29.621 28.738 -0.533 0.000 1.185 5 Q HN 0.870 nan 8.270 nan 0.000 0.408 6 I N 3.474 123.830 120.570 -0.357 0.000 2.754 6 I HA -0.064 4.107 4.170 0.000 0.000 0.285 6 I C 0.773 176.784 176.117 -0.177 0.000 1.166 6 I CA 0.270 61.431 61.300 -0.231 0.000 1.417 6 I CB 0.745 38.524 38.000 -0.369 0.000 1.382 6 I HN 0.790 nan 8.210 nan 0.000 0.588 7 E N 2.731 122.899 120.200 -0.053 0.000 2.538 7 E HA 0.060 4.410 4.350 0.000 0.000 0.207 7 E C -0.066 176.549 176.600 0.024 0.000 1.002 7 E CA 0.236 56.618 56.400 -0.030 0.000 0.952 7 E CB 0.297 29.992 29.700 -0.009 0.000 1.031 7 E HN 0.315 nan 8.360 nan 0.000 0.476 8 Q N 0.258 120.112 119.800 0.090 0.000 2.324 8 Q HA 0.449 4.789 4.340 0.000 0.000 0.373 8 Q C -1.057 175.067 176.000 0.206 0.000 0.909 8 Q CA -0.374 55.513 55.803 0.140 0.000 1.135 8 Q CB 0.885 29.722 28.738 0.165 0.000 1.313 8 Q HN 0.192 nan 8.270 nan 0.000 0.417 9 A N 1.430 124.306 122.820 0.094 0.000 2.327 9 A HA 0.651 4.971 4.320 0.000 0.000 0.283 9 A C -2.194 175.430 177.584 0.066 0.000 1.127 9 A CA -1.183 50.898 52.037 0.073 0.000 0.810 9 A CB 0.176 19.143 19.000 -0.055 0.000 1.066 9 A HN 0.134 nan 8.150 nan 0.000 0.492 10 P HA 0.033 nan 4.420 nan 0.000 0.262 10 P C 0.509 177.825 177.300 0.027 0.000 1.182 10 P CA -0.104 63.029 63.100 0.055 0.000 0.761 10 P CB 0.559 32.296 31.700 0.062 0.000 0.795 11 K N 1.355 121.769 120.400 0.024 0.000 2.057 11 K HA -0.063 4.257 4.320 0.000 0.000 0.207 11 K C 0.435 177.036 176.600 0.001 0.000 1.049 11 K CA 1.331 57.627 56.287 0.015 0.000 0.931 11 K CB -0.451 32.061 32.500 0.019 0.000 0.714 11 K HN 0.531 nan 8.250 nan 0.000 0.440 12 D N -0.213 120.180 120.400 -0.011 0.000 2.314 12 D HA -0.060 4.580 4.640 0.000 0.000 0.252 12 D C -0.014 176.264 176.300 -0.036 0.000 1.295 12 D CA -0.073 53.890 54.000 -0.062 0.000 0.995 12 D CB -0.015 40.743 40.800 -0.069 0.000 1.125 12 D HN -0.032 nan 8.370 nan 0.000 0.537 13 Y N 0.197 120.326 120.300 -0.285 0.000 2.377 13 Y HA 0.169 4.719 4.550 0.000 0.000 0.330 13 Y C 0.011 175.973 175.900 0.104 0.000 1.108 13 Y CA -0.571 57.438 58.100 -0.152 0.000 1.308 13 Y CB 0.364 38.589 38.460 -0.390 0.000 1.216 13 Y HN 0.040 nan 8.280 nan 0.000 0.518 14 I N 5.406 125.876 120.570 -0.165 0.000 2.428 14 I HA 0.058 4.228 4.170 0.000 0.000 0.289 14 I C 0.917 177.070 176.117 0.061 0.000 1.019 14 I CA 0.013 61.290 61.300 -0.037 0.000 1.351 14 I CB 1.347 39.275 38.000 -0.120 0.000 1.412 14 I HN 0.790 nan 8.210 nan 0.000 0.513 15 S N 2.348 118.131 115.700 0.138 0.000 2.506 15 S HA 0.213 4.683 4.470 0.000 0.000 0.219 15 S C 0.260 174.893 174.600 0.055 0.000 1.031 15 S CA -0.225 58.073 58.200 0.162 0.000 0.911 15 S CB 0.534 63.749 63.200 0.026 0.000 0.812 15 S HN 0.704 nan 8.310 nan 0.000 0.497 16 D N -0.476 119.933 120.400 0.015 0.000 2.615 16 D HA 0.640 5.280 4.640 0.000 0.000 0.267 16 D C -1.901 174.401 176.300 0.003 0.000 1.236 16 D CA -0.561 53.441 54.000 0.004 0.000 0.839 16 D CB 1.767 42.563 40.800 -0.006 0.000 1.380 16 D HN 0.170 nan 8.370 nan 0.000 0.433 17 I N 1.549 122.122 120.570 0.006 0.000 2.637 17 I HA 0.231 4.401 4.170 0.000 0.000 0.285 17 I C -0.814 175.328 176.117 0.041 0.000 1.222 17 I CA -0.787 60.520 61.300 0.012 0.000 1.067 17 I CB 1.566 39.544 38.000 -0.037 0.000 1.279 17 I HN -0.039 nan 8.210 nan 0.000 0.441 18 K N 6.314 126.774 120.400 0.100 0.000 2.203 18 K HA 0.700 5.020 4.320 0.000 0.000 0.251 18 K C -0.868 175.876 176.600 0.239 0.000 0.944 18 K CA -0.696 55.693 56.287 0.170 0.000 0.829 18 K CB 2.824 35.471 32.500 0.245 0.000 1.125 18 K HN 0.519 nan 8.250 nan 0.000 0.430 19 I N 3.699 124.449 120.570 0.301 0.000 2.418 19 I HA 0.337 4.508 4.170 0.000 0.000 0.287 19 I C -0.213 176.124 176.117 0.366 0.000 1.008 19 I CA -0.710 60.773 61.300 0.304 0.000 1.104 19 I CB 1.471 39.611 38.000 0.233 0.000 1.264 19 I HN 0.347 nan 8.210 nan 0.000 0.438 20 I N 9.225 129.887 120.570 0.153 0.000 2.310 20 I HA 0.197 4.367 4.170 0.000 0.000 0.287 20 I C -1.247 174.845 176.117 -0.041 0.000 1.073 20 I CA -1.592 59.603 61.300 -0.175 0.000 1.216 20 I CB 0.904 38.613 38.000 -0.485 0.000 1.415 20 I HN 0.372 nan 8.210 nan 0.000 0.480 21 P HA -0.212 nan 4.420 nan 0.000 0.212 21 P C 1.440 178.725 177.300 -0.024 0.000 1.178 21 P CA 1.714 64.860 63.100 0.077 0.000 0.915 21 P CB 0.116 31.884 31.700 0.114 0.000 0.788 22 S N 1.185 116.858 115.700 -0.045 0.000 2.380 22 S HA -0.197 4.273 4.470 0.000 0.000 0.229 22 S C 1.689 176.218 174.600 -0.117 0.000 1.050 22 S CA 1.856 60.014 58.200 -0.070 0.000 1.100 22 S CB -1.127 62.030 63.200 -0.073 0.000 0.984 22 S HN 0.181 nan 8.310 nan 0.000 0.434 23 K N 1.147 121.448 120.400 -0.165 0.000 2.458 23 K HA 0.374 4.694 4.320 0.000 0.000 0.194 23 K C 0.741 177.176 176.600 -0.275 0.000 1.024 23 K CA 0.251 56.425 56.287 -0.188 0.000 1.108 23 K CB -0.313 32.077 32.500 -0.183 0.000 0.846 23 K HN 0.262 nan 8.250 nan 0.000 0.518 24 S N 0.390 115.876 115.700 -0.357 0.000 3.477 24 S HA -0.177 4.293 4.470 0.000 0.000 0.357 24 S C 0.113 174.155 174.600 -0.929 0.000 1.083 24 S CA 0.230 57.933 58.200 -0.829 0.000 1.042 24 S CB -1.320 61.372 63.200 -0.846 0.000 0.911 24 S HN 0.294 nan 8.310 nan 0.000 0.490 25 L N 0.126 121.149 121.223 -0.333 0.000 2.468 25 L HA 0.593 4.934 4.340 0.000 0.000 0.254 25 L C 0.220 177.226 176.870 0.227 0.000 1.171 25 L CA -0.602 54.196 54.840 -0.070 0.000 0.809 25 L CB 0.656 42.672 42.059 -0.073 0.000 1.155 25 L HN 0.278 nan 8.230 nan 0.000 0.473 26 L N 2.295 123.695 121.223 0.294 0.000 2.485 26 L HA 0.406 4.746 4.340 0.000 0.000 0.260 26 L C -0.824 176.215 176.870 0.282 0.000 0.998 26 L CA 0.059 55.096 54.840 0.328 0.000 0.883 26 L CB 1.012 43.277 42.059 0.342 0.000 1.196 26 L HN 0.319 nan 8.230 nan 0.000 0.443 27 L N 5.481 126.833 121.223 0.214 0.000 2.331 27 L HA 0.496 4.836 4.340 0.000 0.000 0.278 27 L C -0.462 176.502 176.870 0.156 0.000 1.106 27 L CA -0.101 54.849 54.840 0.183 0.000 0.824 27 L CB 0.906 43.076 42.059 0.185 0.000 1.142 27 L HN 0.497 nan 8.230 nan 0.000 0.443 28 I N 2.269 122.931 120.570 0.154 0.000 2.534 28 I HA 0.293 4.463 4.170 0.000 0.000 0.288 28 I C -0.090 176.081 176.117 0.090 0.000 1.077 28 I CA -0.397 60.970 61.300 0.112 0.000 1.051 28 I CB 2.470 40.552 38.000 0.136 0.000 1.234 28 I HN 0.581 nan 8.210 nan 0.000 0.425 29 T N 1.191 115.776 114.554 0.051 0.000 2.895 29 T HA 0.694 5.045 4.350 0.000 0.000 0.283 29 T C -0.373 174.336 174.700 0.016 0.000 1.014 29 T CA -0.701 61.414 62.100 0.026 0.000 1.037 29 T CB 2.106 70.966 68.868 -0.014 0.000 1.006 29 T HN 0.464 nan 8.240 nan 0.000 0.468 30 S N -0.051 115.657 115.700 0.014 0.000 2.704 30 S HA 0.478 4.948 4.470 0.000 0.000 0.296 30 S C -0.743 173.877 174.600 0.033 0.000 1.138 30 S CA -0.929 57.305 58.200 0.057 0.000 0.875 30 S CB 0.915 64.161 63.200 0.076 0.000 1.151 30 S HN 0.847 nan 8.310 nan 0.000 0.500 31 W N 1.364 122.669 121.300 0.007 0.000 3.077 31 W HA 0.125 4.785 4.660 0.000 0.000 0.245 31 W C 1.255 177.789 176.519 0.025 0.000 1.316 31 W CA 0.224 57.589 57.345 0.034 0.000 1.537 31 W CB 0.011 29.470 29.460 -0.001 0.000 1.131 31 W HN 0.778 nan 8.180 nan 0.000 0.695 32 D N -1.955 118.539 120.400 0.156 0.000 2.354 32 D HA 0.141 4.781 4.640 0.000 0.000 0.209 32 D C 1.853 178.201 176.300 0.080 0.000 1.015 32 D CA 0.825 54.892 54.000 0.113 0.000 0.867 32 D CB -0.257 40.585 40.800 0.071 0.000 0.933 32 D HN 0.062 nan 8.370 nan 0.000 0.520 33 G N -0.073 108.761 108.800 0.056 0.000 2.148 33 G HA2 -0.195 3.765 3.960 0.000 0.000 0.203 33 G HA3 -0.195 3.765 3.960 0.000 0.000 0.203 33 G C 0.252 175.161 174.900 0.015 0.000 0.993 33 G CA 0.220 45.333 45.100 0.022 0.000 0.661 33 G HN 0.803 nan 8.290 nan 0.000 0.518 34 S N -0.873 114.857 115.700 0.050 0.000 2.713 34 S HA 0.856 5.326 4.470 0.000 0.000 0.283 34 S C -0.424 174.243 174.600 0.112 0.000 1.161 34 S CA -0.502 57.758 58.200 0.100 0.000 0.999 34 S CB 2.446 65.698 63.200 0.088 0.000 1.039 34 S HN 1.498 nan 8.310 nan 0.000 0.548 35 L N 1.828 123.144 121.223 0.155 0.000 2.529 35 L HA 0.462 4.802 4.340 0.000 0.000 0.258 35 L C -0.163 176.754 176.870 0.078 0.000 1.032 35 L CA -0.007 54.909 54.840 0.126 0.000 0.899 35 L CB 1.373 43.531 42.059 0.164 0.000 1.174 35 L HN 1.046 nan 8.230 nan 0.000 0.458 36 T N 2.175 116.769 114.554 0.067 0.000 2.909 36 T HA 0.756 5.107 4.350 0.000 0.000 0.286 36 T C -0.413 174.270 174.700 -0.028 0.000 1.002 36 T CA -0.408 61.683 62.100 -0.014 0.000 1.074 36 T CB 1.269 70.127 68.868 -0.017 0.000 0.984 36 T HN 0.305 nan 8.240 nan 0.000 0.495 37 V N 4.580 124.384 119.914 -0.184 0.000 2.555 37 V HA 0.558 4.678 4.120 0.000 0.000 0.302 37 V C -1.111 174.795 176.094 -0.315 0.000 1.038 37 V CA -0.879 61.353 62.300 -0.114 0.000 0.887 37 V CB 1.058 32.842 31.823 -0.066 0.000 0.991 37 V HN 0.936 nan 8.190 nan 0.000 0.434 38 Y N 2.126 122.456 120.300 0.051 0.000 2.630 38 Y HA 0.749 5.299 4.550 0.000 0.000 0.337 38 Y C 0.107 176.053 175.900 0.076 0.000 1.051 38 Y CA -1.157 56.986 58.100 0.072 0.000 1.121 38 Y CB 1.676 40.200 38.460 0.107 0.000 1.299 38 Y HN 0.343 nan 8.280 nan 0.000 0.498 39 K N 2.147 122.696 120.400 0.249 0.000 2.507 39 K HA 0.391 4.711 4.320 0.000 0.000 0.251 39 K C -1.922 174.786 176.600 0.180 0.000 0.943 39 K CA -0.451 55.887 56.287 0.084 0.000 0.794 39 K CB 1.193 33.692 32.500 -0.001 0.000 1.188 39 K HN 0.629 nan 8.250 nan 0.000 0.428 40 F N 0.304 120.326 119.950 0.120 0.000 2.575 40 F HA 0.655 5.183 4.527 0.000 0.000 0.330 40 F C -0.405 175.470 175.800 0.126 0.000 1.056 40 F CA -1.174 56.920 58.000 0.157 0.000 0.964 40 F CB 1.249 40.382 39.000 0.221 0.000 1.258 40 F HN 0.265 nan 8.300 nan 0.000 0.484 41 D N 1.935 122.537 120.400 0.337 0.000 2.471 41 D HA 0.276 4.916 4.640 0.000 0.000 0.245 41 D C 0.541 176.917 176.300 0.126 0.000 1.116 41 D CA -0.635 53.452 54.000 0.145 0.000 0.853 41 D CB 1.282 42.108 40.800 0.043 0.000 1.123 41 D HN 0.711 nan 8.370 nan 0.000 0.540 42 I N 0.338 121.014 120.570 0.178 0.000 3.444 42 I HA -0.022 4.149 4.170 0.000 0.000 0.287 42 I C 0.836 176.927 176.117 -0.042 0.000 1.302 42 I CA 0.309 61.676 61.300 0.111 0.000 1.368 42 I CB 0.150 38.292 38.000 0.236 0.000 1.048 42 I HN 0.181 nan 8.210 nan 0.000 0.487 43 Q N 1.931 121.701 119.800 -0.050 0.000 2.274 43 Q HA 0.224 4.565 4.340 0.000 0.000 0.198 43 Q C 2.415 178.353 176.000 -0.103 0.000 0.955 43 Q CA 1.636 57.405 55.803 -0.057 0.000 0.859 43 Q CB -0.261 28.461 28.738 -0.027 0.000 0.956 43 Q HN 0.603 nan 8.270 nan 0.000 0.516 44 A N 0.700 123.455 122.820 -0.108 0.000 2.072 44 A HA 0.006 4.326 4.320 0.000 0.000 0.216 44 A C 0.178 177.630 177.584 -0.220 0.000 1.156 44 A CA 0.510 52.478 52.037 -0.114 0.000 0.701 44 A CB 0.077 19.040 19.000 -0.061 0.000 0.816 44 A HN 0.231 nan 8.150 nan 0.000 0.458 45 K N 0.110 120.252 120.400 -0.431 0.000 3.353 45 K HA -0.124 4.196 4.320 0.000 0.000 0.272 45 K C -0.421 175.881 176.600 -0.497 0.000 1.071 45 K CA 1.055 56.730 56.287 -1.020 0.000 0.789 45 K CB -1.946 30.098 32.500 -0.759 0.000 1.325 45 K HN 0.979 nan 8.250 nan 0.000 0.464 46 N N -1.649 116.965 118.700 -0.143 0.000 2.697 46 N HA 0.736 5.477 4.740 0.000 0.000 0.272 46 N C -1.391 174.316 175.510 0.327 0.000 1.381 46 N CA -0.659 52.479 53.050 0.147 0.000 0.797 46 N CB 2.608 41.141 38.487 0.076 0.000 1.523 46 N HN 0.042 nan 8.380 nan 0.000 0.518 47 V N 0.063 120.139 119.914 0.271 0.000 2.924 47 V HA 0.423 4.544 4.120 0.000 0.000 0.300 47 V C -2.125 174.108 176.094 0.232 0.000 1.227 47 V CA -0.564 61.914 62.300 0.297 0.000 0.954 47 V CB 1.965 33.949 31.823 0.267 0.000 1.055 47 V HN 0.847 nan 8.190 nan 0.000 0.429 48 D N 4.893 125.437 120.400 0.240 0.000 2.575 48 D HA 0.393 5.033 4.640 0.000 0.000 0.236 48 D C -0.617 175.800 176.300 0.196 0.000 1.075 48 D CA -0.344 53.766 54.000 0.183 0.000 0.860 48 D CB 2.975 43.835 40.800 0.099 0.000 1.475 48 D HN 0.621 nan 8.370 nan 0.000 0.474 49 L N 1.732 123.015 121.223 0.100 0.000 2.380 49 L HA 0.090 4.430 4.340 0.000 0.000 0.273 49 L C -0.018 176.766 176.870 -0.144 0.000 1.138 49 L CA -0.199 54.536 54.840 -0.175 0.000 0.832 49 L CB 0.603 42.556 42.059 -0.175 0.000 1.124 49 L HN 0.324 nan 8.230 nan 0.000 0.454 50 L N 3.332 124.429 121.223 -0.211 0.000 2.766 50 L HA 0.357 4.697 4.340 0.000 0.000 0.241 50 L C 0.208 176.999 176.870 -0.133 0.000 1.080 50 L CA 0.309 55.073 54.840 -0.127 0.000 0.909 50 L CB -0.042 41.963 42.059 -0.089 0.000 1.277 50 L HN 0.616 nan 8.230 nan 0.000 0.510 51 Q N -1.006 118.685 119.800 -0.181 0.000 2.707 51 Q HA 0.711 5.052 4.340 0.000 0.000 0.307 51 Q C -1.337 174.577 176.000 -0.143 0.000 0.934 51 Q CA -0.428 55.295 55.803 -0.134 0.000 0.753 51 Q CB 2.194 30.866 28.738 -0.110 0.000 1.478 51 Q HN -0.117 nan 8.270 nan 0.000 0.458 52 S N 1.155 116.805 115.700 -0.083 0.000 2.354 52 S HA 0.493 4.963 4.470 0.000 0.000 0.306 52 S C -2.366 172.241 174.600 0.012 0.000 0.900 52 S CA -0.543 57.633 58.200 -0.040 0.000 0.921 52 S CB -0.157 63.015 63.200 -0.047 0.000 1.209 52 S HN 0.461 nan 8.310 nan 0.000 0.433 53 L N 4.252 125.515 121.223 0.066 0.000 2.362 53 L HA 0.677 5.017 4.340 0.000 0.000 0.275 53 L C 0.288 177.351 176.870 0.322 0.000 0.998 53 L CA -0.445 54.489 54.840 0.157 0.000 0.820 53 L CB 1.703 43.794 42.059 0.053 0.000 1.270 53 L HN 0.691 nan 8.230 nan 0.000 0.415 54 R N 1.364 122.026 120.500 0.270 0.000 2.486 54 R HA 0.500 4.840 4.340 0.000 0.000 0.286 54 R C -1.539 174.839 176.300 0.130 0.000 0.999 54 R CA -0.498 55.707 56.100 0.174 0.000 0.993 54 R CB 1.064 31.413 30.300 0.081 0.000 1.084 54 R HN 0.590 nan 8.270 nan 0.000 0.487 55 Y N 2.238 122.358 120.300 -0.301 0.000 2.549 55 Y HA 0.194 4.744 4.550 0.000 0.000 0.339 55 Y C 0.754 176.457 175.900 -0.329 0.000 1.053 55 Y CA -0.895 56.842 58.100 -0.605 0.000 1.105 55 Y CB 1.558 39.361 38.460 -1.094 0.000 1.258 55 Y HN 0.662 nan 8.280 nan 0.000 0.478 56 K N 0.987 120.723 120.400 -1.107 0.000 2.009 56 K HA -0.135 4.185 4.320 0.000 0.000 0.210 56 K C -0.393 175.931 176.600 -0.460 0.000 1.049 56 K CA 1.658 57.464 56.287 -0.803 0.000 0.929 56 K CB -0.546 31.289 32.500 -1.108 0.000 0.714 56 K HN 0.707 nan 8.250 nan 0.000 0.440 57 H N 1.286 120.133 119.070 -0.372 0.000 2.533 57 H HA 0.315 4.871 4.556 0.000 0.000 0.343 57 H C -2.504 172.862 175.328 0.063 0.000 1.160 57 H CA -2.963 53.061 56.048 -0.040 0.000 1.218 57 H CB 1.247 31.024 29.762 0.025 0.000 1.566 57 H HN -0.026 nan 8.280 nan 0.000 0.522 58 P HA -0.109 nan 4.420 nan 0.000 0.264 58 P C -0.680 176.509 177.300 -0.185 0.000 1.173 58 P CA 0.648 63.741 63.100 -0.011 0.000 0.761 58 P CB 0.566 32.277 31.700 0.018 0.000 0.794 59 L N 4.028 125.088 121.223 -0.273 0.000 2.280 59 L HA 0.270 4.610 4.340 0.000 0.000 0.287 59 L C 1.379 177.982 176.870 -0.445 0.000 1.023 59 L CA -0.434 54.230 54.840 -0.293 0.000 0.819 59 L CB 0.982 42.941 42.059 -0.167 0.000 1.212 59 L HN 0.409 nan 8.230 nan 0.000 0.420 60 L N 2.973 123.922 121.223 -0.456 0.000 2.307 60 L HA 0.085 4.425 4.340 0.000 0.000 0.211 60 L C 0.648 177.377 176.870 -0.235 0.000 1.099 60 L CA 0.377 54.947 54.840 -0.449 0.000 0.816 60 L CB 0.201 41.954 42.059 -0.511 0.000 0.952 60 L HN 0.813 nan 8.230 nan 0.000 0.455 61 C N -3.549 115.640 119.300 -0.184 0.000 3.211 61 C HA 0.667 5.127 4.460 0.000 0.000 0.350 61 C C -0.444 174.505 174.990 -0.068 0.000 1.413 61 C CA -1.386 57.569 59.018 -0.105 0.000 1.203 61 C CB 1.150 28.825 27.740 -0.108 0.000 1.506 61 C HN 0.423 nan 8.230 nan 0.000 0.448 62 C N 0.095 119.376 119.300 -0.032 0.000 3.266 62 C HA 0.989 5.449 4.460 0.000 0.000 0.369 62 C C -1.147 173.839 174.990 -0.007 0.000 1.580 62 C CA -0.152 58.873 59.018 0.011 0.000 1.165 62 C CB 1.006 28.778 27.740 0.053 0.000 1.835 62 C HN 1.575 nan 8.230 nan 0.000 0.433 63 N N -1.566 117.147 118.700 0.023 0.000 3.856 63 N HA 0.574 5.314 4.740 0.000 0.000 0.237 63 N C -1.776 173.745 175.510 0.018 0.000 1.351 63 N CA 0.228 53.211 53.050 -0.112 0.000 0.805 63 N CB 1.100 39.461 38.487 -0.210 0.000 1.487 63 N HN 1.159 nan 8.380 nan 0.000 0.431 64 F N -0.424 119.567 119.950 0.068 0.000 2.726 64 F HA 0.853 5.380 4.527 0.000 0.000 0.324 64 F C -0.941 174.893 175.800 0.056 0.000 1.140 64 F CA -0.805 57.252 58.000 0.095 0.000 0.964 64 F CB 1.041 40.086 39.000 0.075 0.000 1.399 64 F HN 0.287 nan 8.300 nan 0.000 0.491 65 I N 0.216 121.041 120.570 0.425 0.000 2.802 65 I HA 0.367 4.537 4.170 0.000 0.000 0.298 65 I C -1.560 174.710 176.117 0.256 0.000 1.176 65 I CA -0.347 61.111 61.300 0.265 0.000 1.025 65 I CB 2.314 40.397 38.000 0.139 0.000 1.243 65 I HN 0.799 nan 8.210 nan 0.000 0.424 66 D N 1.969 122.479 120.400 0.182 0.000 3.118 66 D HA 0.095 4.735 4.640 0.000 0.000 0.352 66 D C 0.668 177.003 176.300 0.058 0.000 1.498 66 D CA -0.128 53.930 54.000 0.096 0.000 0.759 66 D CB 0.258 41.091 40.800 0.054 0.000 1.251 66 D HN 0.539 nan 8.370 nan 0.000 0.504 67 N N -1.563 117.167 118.700 0.050 0.000 2.309 67 N HA -0.081 4.659 4.740 0.000 0.000 0.182 67 N C 0.795 176.313 175.510 0.015 0.000 1.018 67 N CA 1.573 54.638 53.050 0.025 0.000 0.876 67 N CB 0.085 38.579 38.487 0.011 0.000 0.972 67 N HN 0.146 nan 8.380 nan 0.000 0.434 68 T N -1.509 113.056 114.554 0.018 0.000 3.277 68 T HA 0.161 4.512 4.350 0.000 0.000 0.136 68 T C -0.843 173.858 174.700 0.003 0.000 0.874 68 T CA -0.199 61.905 62.100 0.006 0.000 0.823 68 T CB -0.323 68.547 68.868 0.004 0.000 1.493 68 T HN -0.038 nan 8.240 nan 0.000 0.296 69 D N 0.844 121.248 120.400 0.006 0.000 2.387 69 D HA 0.511 5.151 4.640 0.000 0.000 0.251 69 D C -0.801 175.503 176.300 0.007 0.000 1.141 69 D CA -0.504 53.494 54.000 -0.003 0.000 0.987 69 D CB 0.677 41.474 40.800 -0.006 0.000 1.116 69 D HN 0.084 nan 8.370 nan 0.000 0.491 70 L N 1.862 123.076 121.223 -0.014 0.000 2.295 70 L HA 0.189 4.529 4.340 0.000 0.000 0.288 70 L C -0.611 176.268 176.870 0.015 0.000 1.079 70 L CA 0.011 54.843 54.840 -0.012 0.000 0.830 70 L CB -0.262 41.757 42.059 -0.067 0.000 1.200 70 L HN 0.267 nan 8.230 nan 0.000 0.438 71 Q N 5.232 125.084 119.800 0.087 0.000 2.312 71 Q HA 0.644 4.984 4.340 0.000 0.000 0.263 71 Q C -1.169 174.952 176.000 0.202 0.000 0.995 71 Q CA -0.757 55.108 55.803 0.103 0.000 0.853 71 Q CB 2.379 31.227 28.738 0.184 0.000 1.300 71 Q HN 0.588 nan 8.270 nan 0.000 0.448 72 I N 2.434 123.050 120.570 0.077 0.000 2.545 72 I HA 0.434 4.604 4.170 0.000 0.000 0.292 72 I C -1.274 174.872 176.117 0.047 0.000 1.040 72 I CA -1.068 60.332 61.300 0.166 0.000 1.068 72 I CB 1.517 39.567 38.000 0.084 0.000 1.251 72 I HN 0.608 nan 8.210 nan 0.000 0.424 73 Y N 4.478 124.797 120.300 0.031 0.000 2.562 73 Y HA 0.743 5.293 4.550 0.000 0.000 0.343 73 Y C -0.115 175.780 175.900 -0.008 0.000 1.025 73 Y CA -1.086 57.015 58.100 0.001 0.000 1.082 73 Y CB 2.122 40.575 38.460 -0.011 0.000 1.264 73 Y HN 0.269 nan 8.280 nan 0.000 0.478 74 V N -1.083 118.901 119.914 0.116 0.000 2.971 74 V HA 1.034 5.154 4.120 0.000 0.000 0.309 74 V C -0.459 175.605 176.094 -0.050 0.000 1.130 74 V CA -0.894 61.418 62.300 0.019 0.000 0.964 74 V CB 1.597 33.425 31.823 0.008 0.000 1.029 74 V HN 0.961 nan 8.190 nan 0.000 0.427 75 G N 1.501 110.238 108.800 -0.104 0.000 2.420 75 G HA2 0.729 4.689 3.960 0.000 0.000 0.331 75 G HA3 0.729 4.689 3.960 0.000 0.000 0.331 75 G C -0.216 174.555 174.900 -0.214 0.000 1.168 75 G CA -0.034 44.976 45.100 -0.150 0.000 0.936 75 G HN 1.405 nan 8.290 nan 0.000 0.479 76 T N -1.507 112.924 114.554 -0.204 0.000 2.950 76 T HA 0.427 4.777 4.350 0.000 0.000 0.288 76 T C 1.571 176.133 174.700 -0.229 0.000 1.035 76 T CA 0.003 61.984 62.100 -0.197 0.000 1.028 76 T CB 1.419 70.246 68.868 -0.069 0.000 1.109 76 T HN 0.945 nan 8.240 nan 0.000 0.514 77 V N -0.675 119.103 119.914 -0.226 0.000 2.720 77 V HA -0.107 4.013 4.120 0.000 0.000 0.256 77 V C 2.088 178.145 176.094 -0.061 0.000 1.082 77 V CA 0.996 63.182 62.300 -0.190 0.000 1.101 77 V CB -1.256 30.527 31.823 -0.065 0.000 0.693 77 V HN 0.784 nan 8.190 nan 0.000 0.479 78 Q N 1.319 121.101 119.800 -0.031 0.000 2.451 78 Q HA 0.203 4.543 4.340 0.000 0.000 0.206 78 Q C 1.700 177.695 176.000 -0.008 0.000 0.947 78 Q CA 0.944 56.744 55.803 -0.005 0.000 0.937 78 Q CB 0.193 28.950 28.738 0.032 0.000 1.025 78 Q HN 1.080 nan 8.270 nan 0.000 0.511 79 G N 1.676 110.443 108.800 -0.055 0.000 2.203 79 G HA2 -0.223 3.737 3.960 0.000 0.000 0.231 79 G HA3 -0.223 3.737 3.960 0.000 0.000 0.231 79 G C -0.539 174.332 174.900 -0.049 0.000 1.058 79 G CA -0.041 45.018 45.100 -0.069 0.000 0.781 79 G HN 0.345 nan 8.290 nan 0.000 0.496 80 E N -0.837 119.334 120.200 -0.048 0.000 2.222 80 E HA 0.717 5.067 4.350 0.000 0.000 0.272 80 E C 0.083 176.643 176.600 -0.067 0.000 0.982 80 E CA -0.867 55.512 56.400 -0.035 0.000 0.842 80 E CB 1.816 31.513 29.700 -0.006 0.000 1.144 80 E HN 0.276 nan 8.360 nan 0.000 0.397 81 I N 3.361 123.910 120.570 -0.036 0.000 2.466 81 I HA 0.212 4.383 4.170 0.000 0.000 0.279 81 I C -0.905 175.224 176.117 0.020 0.000 1.033 81 I CA -0.372 60.926 61.300 -0.003 0.000 1.123 81 I CB 0.489 38.504 38.000 0.025 0.000 1.237 81 I HN 0.235 nan 8.210 nan 0.000 0.460 82 L N 5.374 126.583 121.223 -0.024 0.000 2.343 82 L HA 0.528 4.869 4.340 0.000 0.000 0.275 82 L C 0.080 176.885 176.870 -0.109 0.000 1.056 82 L CA -0.807 54.001 54.840 -0.054 0.000 0.804 82 L CB 1.211 43.196 42.059 -0.123 0.000 1.203 82 L HN 0.462 nan 8.230 nan 0.000 0.440 83 K N 2.030 122.291 120.400 -0.231 0.000 2.281 83 K HA 0.463 4.783 4.320 0.000 0.000 0.272 83 K C -0.882 175.510 176.600 -0.347 0.000 1.048 83 K CA -0.540 55.419 56.287 -0.547 0.000 0.898 83 K CB 1.125 33.304 32.500 -0.534 0.000 1.128 83 K HN 0.431 nan 8.250 nan 0.000 0.460 84 V N 2.922 122.633 119.914 -0.337 0.000 2.834 84 V HA 0.219 4.339 4.120 0.000 0.000 0.301 84 V C 0.062 175.974 176.094 -0.304 0.000 1.066 84 V CA -0.373 61.726 62.300 -0.334 0.000 1.052 84 V CB 1.371 33.046 31.823 -0.246 0.000 1.021 84 V HN 0.841 nan 8.190 nan 0.000 0.480 85 D N 1.705 121.898 120.400 -0.345 0.000 2.763 85 D HA 0.317 4.958 4.640 0.000 0.000 0.235 85 D C 0.315 176.472 176.300 -0.240 0.000 1.334 85 D CA -0.418 53.436 54.000 -0.243 0.000 0.950 85 D CB 1.986 42.663 40.800 -0.205 0.000 1.433 85 D HN 0.358 nan 8.370 nan 0.000 0.580 86 L N 3.267 124.386 121.223 -0.174 0.000 2.240 86 L HA -0.010 4.330 4.340 0.000 0.000 0.211 86 L C 1.922 178.722 176.870 -0.116 0.000 1.106 86 L CA 0.575 55.329 54.840 -0.144 0.000 0.793 86 L CB -0.249 41.742 42.059 -0.112 0.000 0.927 86 L HN 0.511 nan 8.230 nan 0.000 0.446 87 I N -2.220 118.287 120.570 -0.105 0.000 4.049 87 I HA 0.329 4.499 4.170 0.000 0.000 0.237 87 I C 1.504 177.573 176.117 -0.080 0.000 1.076 87 I CA 0.451 61.702 61.300 -0.082 0.000 1.610 87 I CB -1.649 36.310 38.000 -0.068 0.000 1.544 87 I HN -0.009 nan 8.210 nan 0.000 0.458 88 G N 1.156 109.909 108.800 -0.078 0.000 2.680 88 G HA2 0.193 4.153 3.960 0.000 0.000 0.274 88 G HA3 0.193 4.153 3.960 0.000 0.000 0.274 88 G C -0.279 174.574 174.900 -0.078 0.000 1.292 88 G CA 0.424 45.482 45.100 -0.070 0.000 1.007 88 G HN 0.598 nan 8.290 nan 0.000 0.578 89 S N -0.678 114.984 115.700 -0.063 0.000 2.542 89 S HA 0.701 5.171 4.470 0.000 0.000 0.293 89 S C -2.154 172.416 174.600 -0.051 0.000 1.089 89 S CA -1.038 57.127 58.200 -0.057 0.000 0.961 89 S CB 1.277 64.455 63.200 -0.037 0.000 1.062 89 S HN 0.505 nan 8.310 nan 0.000 0.483 90 P HA 0.456 nan 4.420 nan 0.000 0.277 90 P C 0.359 177.600 177.300 -0.099 0.000 1.276 90 P CA -0.562 62.514 63.100 -0.039 0.000 0.788 90 P CB 0.421 32.123 31.700 0.003 0.000 1.114 91 S N -1.543 114.087 115.700 -0.118 0.000 2.388 91 S HA 0.145 4.615 4.470 0.000 0.000 0.223 91 S C 0.191 174.445 174.600 -0.576 0.000 1.034 91 S CA 0.803 58.796 58.200 -0.345 0.000 0.963 91 S CB -0.304 62.693 63.200 -0.338 0.000 0.827 91 S HN 0.319 nan 8.310 nan 0.000 0.481 92 F N 1.115 121.055 119.950 -0.018 0.000 2.493 92 F HA 0.570 5.098 4.527 0.000 0.000 0.329 92 F C -0.075 175.701 175.800 -0.041 0.000 1.126 92 F CA -0.718 57.247 58.000 -0.059 0.000 0.937 92 F CB 1.603 40.589 39.000 -0.023 0.000 1.146 92 F HN -0.079 nan 8.300 nan 0.000 0.442 93 Q N 2.862 122.703 119.800 0.068 0.000 2.350 93 Q HA 0.674 5.014 4.340 0.000 0.000 0.255 93 Q C -1.141 174.862 176.000 0.004 0.000 0.951 93 Q CA -0.627 55.196 55.803 0.034 0.000 0.751 93 Q CB 1.721 30.451 28.738 -0.013 0.000 1.296 93 Q HN 0.856 nan 8.270 nan 0.000 0.453 94 A N 3.919 126.755 122.820 0.026 0.000 2.425 94 A HA 0.430 4.750 4.320 0.000 0.000 0.242 94 A C -0.357 177.241 177.584 0.023 0.000 1.077 94 A CA -0.160 51.885 52.037 0.013 0.000 0.781 94 A CB 0.319 19.337 19.000 0.029 0.000 1.020 94 A HN 0.791 nan 8.150 nan 0.000 0.494 95 L N 0.862 122.105 121.223 0.033 0.000 2.399 95 L HA 0.471 4.812 4.340 0.000 0.000 0.265 95 L C 1.213 178.103 176.870 0.033 0.000 1.089 95 L CA -0.631 54.237 54.840 0.047 0.000 0.802 95 L CB 1.360 43.469 42.059 0.083 0.000 1.180 95 L HN 0.948 nan 8.230 nan 0.000 0.454 96 T N -2.466 112.107 114.554 0.030 0.000 2.849 96 T HA 0.225 4.575 4.350 0.000 0.000 0.276 96 T C 0.607 175.310 174.700 0.005 0.000 0.971 96 T CA -0.594 61.517 62.100 0.019 0.000 0.949 96 T CB 0.729 69.609 68.868 0.020 0.000 1.093 96 T HN 0.684 nan 8.240 nan 0.000 0.545 97 N N -0.062 118.636 118.700 -0.004 0.000 2.714 97 N HA -0.179 4.561 4.740 0.000 0.000 0.250 97 N C -0.659 174.836 175.510 -0.025 0.000 1.117 97 N CA 0.758 53.796 53.050 -0.020 0.000 0.719 97 N CB -1.681 36.783 38.487 -0.038 0.000 1.081 97 N HN 0.782 nan 8.380 nan 0.000 0.557 98 N N 1.181 119.873 118.700 -0.014 0.000 2.419 98 N HA 0.170 4.911 4.740 0.000 0.000 0.264 98 N C 0.825 176.325 175.510 -0.017 0.000 1.031 98 N CA -0.023 53.017 53.050 -0.018 0.000 0.951 98 N CB 0.770 39.252 38.487 -0.009 0.000 1.101 98 N HN 0.157 nan 8.380 nan 0.000 0.488 99 E N 1.856 122.042 120.200 -0.024 0.000 2.250 99 E HA 0.143 4.494 4.350 0.000 0.000 0.192 99 E C 0.233 176.824 176.600 -0.015 0.000 0.986 99 E CA -0.010 56.379 56.400 -0.019 0.000 0.849 99 E CB 0.119 29.805 29.700 -0.024 0.000 0.797 99 E HN 0.727 nan 8.360 nan 0.000 0.482 100 A N 1.828 124.634 122.820 -0.022 0.000 2.616 100 A HA -0.142 4.178 4.320 0.000 0.000 0.234 100 A C 0.665 178.246 177.584 -0.006 0.000 1.024 100 A CA 0.499 52.524 52.037 -0.021 0.000 0.758 100 A CB 0.077 19.052 19.000 -0.042 0.000 0.939 100 A HN 0.218 nan 8.150 nan 0.000 0.510 101 N N 0.804 119.509 118.700 0.008 0.000 2.332 101 N HA 0.225 4.965 4.740 0.000 0.000 0.190 101 N C 0.205 175.740 175.510 0.041 0.000 1.117 101 N CA 0.296 53.358 53.050 0.021 0.000 0.883 101 N CB 0.139 38.639 38.487 0.022 0.000 1.089 101 N HN 0.643 nan 8.380 nan 0.000 0.480 102 L N -0.163 121.097 121.223 0.061 0.000 2.299 102 L HA 0.534 4.874 4.340 0.000 0.000 0.268 102 L C 0.839 177.742 176.870 0.055 0.000 1.012 102 L CA -1.174 53.749 54.840 0.139 0.000 0.816 102 L CB 0.994 43.202 42.059 0.249 0.000 1.355 102 L HN -0.021 nan 8.230 nan 0.000 0.457 103 G N 0.854 109.690 108.800 0.060 0.000 2.368 103 G HA2 0.099 4.059 3.960 0.000 0.000 0.233 103 G HA3 0.099 4.059 3.960 0.000 0.000 0.233 103 G C -0.208 174.335 174.900 -0.595 0.000 1.267 103 G CA -0.373 44.441 45.100 -0.477 0.000 0.873 103 G HN 0.244 nan 8.290 nan 0.000 0.539 104 I N 2.982 123.257 120.570 -0.492 0.000 2.281 104 I HA 0.060 4.230 4.170 0.000 0.000 0.293 104 I C 1.666 177.482 176.117 -0.502 0.000 1.085 104 I CA -0.673 60.396 61.300 -0.385 0.000 1.257 104 I CB 0.397 38.248 38.000 -0.248 0.000 1.430 104 I HN 0.725 nan 8.210 nan 0.000 0.489 105 C N 5.026 123.990 119.300 -0.560 0.000 2.514 105 C HA 0.337 4.797 4.460 0.000 0.000 0.271 105 C C 1.051 175.923 174.990 -0.198 0.000 1.399 105 C CA -0.077 58.663 59.018 -0.462 0.000 1.765 105 C CB -0.523 26.961 27.740 -0.427 0.000 1.893 105 C HN 0.727 nan 8.230 nan 0.000 0.531 106 R N -0.384 120.018 120.500 -0.163 0.000 2.629 106 R HA 0.754 5.094 4.340 0.000 0.000 0.266 106 R C -1.757 174.484 176.300 -0.097 0.000 1.051 106 R CA -0.499 55.544 56.100 -0.094 0.000 0.895 106 R CB 1.096 31.371 30.300 -0.042 0.000 1.246 106 R HN 0.410 nan 8.270 nan 0.000 0.459 107 I N 2.060 122.579 120.570 -0.084 0.000 2.512 107 I HA 0.482 4.652 4.170 0.000 0.000 0.287 107 I C -0.820 175.242 176.117 -0.092 0.000 1.069 107 I CA -0.719 60.526 61.300 -0.092 0.000 1.056 107 I CB 1.984 39.931 38.000 -0.088 0.000 1.229 107 I HN 0.464 nan 8.210 nan 0.000 0.429 108 C N 3.868 123.115 119.300 -0.089 0.000 2.848 108 C HA 0.498 4.959 4.460 0.000 0.000 0.317 108 C C 0.187 175.135 174.990 -0.071 0.000 1.260 108 C CA -0.953 58.018 59.018 -0.077 0.000 1.656 108 C CB 2.122 29.837 27.740 -0.041 0.000 2.174 108 C HN 0.635 nan 8.230 nan 0.000 0.479 109 K N 0.738 121.100 120.400 -0.065 0.000 2.295 109 K HA 0.242 4.562 4.320 0.000 0.000 0.270 109 K C -0.987 175.673 176.600 0.101 0.000 1.011 109 K CA 0.316 56.587 56.287 -0.027 0.000 0.953 109 K CB 0.119 32.592 32.500 -0.045 0.000 0.956 109 K HN 0.764 nan 8.250 nan 0.000 0.477 110 Y N 2.944 123.209 120.300 -0.060 0.000 2.517 110 Y HA 0.359 4.909 4.550 0.000 0.000 0.346 110 Y C -0.116 175.771 175.900 -0.022 0.000 1.113 110 Y CA -0.097 57.982 58.100 -0.035 0.000 1.295 110 Y CB 0.409 38.842 38.460 -0.045 0.000 1.094 110 Y HN 0.863 nan 8.280 nan 0.000 0.608 111 G N 3.409 112.232 108.800 0.038 0.000 2.829 111 G HA2 -0.334 3.626 3.960 0.000 0.000 0.628 111 G HA3 -0.334 3.626 3.960 0.000 0.000 0.628 111 G C -0.568 174.309 174.900 -0.038 0.000 1.412 111 G CA 0.032 45.092 45.100 -0.066 0.000 0.864 111 G HN 0.708 nan 8.290 nan 0.000 0.544 112 D N 0.463 120.849 120.400 -0.023 0.000 2.706 112 D HA 0.317 4.957 4.640 0.000 0.000 0.236 112 D C 1.178 177.480 176.300 0.004 0.000 1.231 112 D CA 0.715 54.724 54.000 0.014 0.000 0.828 112 D CB -0.094 40.733 40.800 0.045 0.000 1.015 112 D HN 0.553 nan 8.370 nan 0.000 0.484 113 D N -1.370 119.006 120.400 -0.040 0.000 2.475 113 D HA 0.052 4.692 4.640 0.000 0.000 0.306 113 D C -0.016 176.242 176.300 -0.069 0.000 1.304 113 D CA -0.209 53.768 54.000 -0.038 0.000 0.862 113 D CB 0.047 40.817 40.800 -0.051 0.000 1.306 113 D HN 0.027 nan 8.370 nan 0.000 0.494 114 K N 0.501 120.841 120.400 -0.100 0.000 2.469 114 K HA 0.680 5.000 4.320 0.000 0.000 0.254 114 K C -1.130 175.447 176.600 -0.038 0.000 0.939 114 K CA -0.646 55.584 56.287 -0.095 0.000 0.812 114 K CB 2.942 35.325 32.500 -0.195 0.000 1.301 114 K HN -0.085 nan 8.250 nan 0.000 0.433 115 L N 2.405 123.590 121.223 -0.063 0.000 2.350 115 L HA 0.639 4.979 4.340 0.000 0.000 0.260 115 L C -0.980 175.864 176.870 -0.044 0.000 1.015 115 L CA -1.116 53.672 54.840 -0.087 0.000 0.821 115 L CB 2.152 44.060 42.059 -0.252 0.000 1.370 115 L HN 0.567 nan 8.230 nan 0.000 0.416 116 I N 1.226 121.761 120.570 -0.059 0.000 2.478 116 I HA 0.630 4.800 4.170 0.000 0.000 0.287 116 I C -0.600 175.455 176.117 -0.104 0.000 1.042 116 I CA -0.280 60.971 61.300 -0.082 0.000 1.067 116 I CB 1.721 39.652 38.000 -0.116 0.000 1.233 116 I HN 0.699 nan 8.210 nan 0.000 0.431 117 A N 5.820 128.576 122.820 -0.107 0.000 2.312 117 A HA 0.938 5.259 4.320 0.000 0.000 0.328 117 A C -0.758 176.763 177.584 -0.105 0.000 1.158 117 A CA -0.325 51.649 52.037 -0.104 0.000 0.821 117 A CB 1.325 20.267 19.000 -0.095 0.000 1.170 117 A HN 0.851 nan 8.150 nan 0.000 0.490 118 A N 1.216 123.973 122.820 -0.105 0.000 2.422 118 A HA 0.768 5.089 4.320 0.000 0.000 0.302 118 A C -0.046 177.467 177.584 -0.118 0.000 1.041 118 A CA 0.015 51.995 52.037 -0.095 0.000 0.708 118 A CB 1.217 20.177 19.000 -0.067 0.000 1.257 118 A HN 1.845 nan 8.150 nan 0.000 0.414 119 S N 0.772 116.413 115.700 -0.099 0.000 2.621 119 S HA 0.502 4.972 4.470 0.000 0.000 0.302 119 S C 0.351 174.925 174.600 -0.044 0.000 1.093 119 S CA -0.619 57.509 58.200 -0.120 0.000 1.017 119 S CB 0.670 63.822 63.200 -0.080 0.000 1.077 119 S HN 0.715 nan 8.310 nan 0.000 0.517 120 W N 1.964 123.143 121.300 -0.201 0.000 2.331 120 W HA -0.093 4.567 4.660 0.000 0.000 0.291 120 W C 0.898 177.267 176.519 -0.251 0.000 1.214 120 W CA 1.860 58.997 57.345 -0.347 0.000 1.228 120 W CB -0.898 28.358 29.460 -0.340 0.000 1.135 120 W HN 0.908 nan 8.180 nan 0.000 0.537 121 D N -1.277 119.176 120.400 0.088 0.000 2.676 121 D HA 0.253 4.893 4.640 0.000 0.000 0.239 121 D C 1.340 177.655 176.300 0.025 0.000 1.213 121 D CA 0.298 54.323 54.000 0.043 0.000 0.835 121 D CB -0.834 39.993 40.800 0.045 0.000 1.009 121 D HN 0.117 nan 8.370 nan 0.000 0.479 122 G N 0.260 109.073 108.800 0.022 0.000 2.295 122 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 122 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 122 G C -0.273 174.629 174.900 0.004 0.000 1.055 122 G CA 0.131 45.246 45.100 0.025 0.000 0.922 122 G HN 0.468 nan 8.290 nan 0.000 0.503 123 L N -0.563 120.648 121.223 -0.020 0.000 2.346 123 L HA 0.762 5.102 4.340 0.000 0.000 0.274 123 L C 0.395 177.220 176.870 -0.076 0.000 1.007 123 L CA -1.134 53.680 54.840 -0.045 0.000 0.818 123 L CB 1.947 43.981 42.059 -0.043 0.000 1.284 123 L HN 0.112 nan 8.230 nan 0.000 0.424 124 I N 2.625 123.130 120.570 -0.109 0.000 2.468 124 I HA 0.328 4.498 4.170 0.000 0.000 0.284 124 I C -0.961 175.067 176.117 -0.148 0.000 1.038 124 I CA -0.345 60.863 61.300 -0.153 0.000 1.083 124 I CB 1.867 39.715 38.000 -0.253 0.000 1.223 124 I HN 0.598 nan 8.210 nan 0.000 0.443 125 E N 5.096 125.222 120.200 -0.123 0.000 2.256 125 E HA 0.453 4.803 4.350 0.000 0.000 0.268 125 E C -0.996 175.551 176.600 -0.089 0.000 0.877 125 E CA -0.740 55.597 56.400 -0.104 0.000 0.757 125 E CB 3.206 32.855 29.700 -0.085 0.000 1.183 125 E HN 0.172 nan 8.360 nan 0.000 0.418 126 V N 3.509 123.382 119.914 -0.068 0.000 2.924 126 V HA 0.212 4.332 4.120 0.000 0.000 0.305 126 V C 0.100 176.178 176.094 -0.027 0.000 1.073 126 V CA 0.139 62.430 62.300 -0.015 0.000 1.098 126 V CB 0.625 32.483 31.823 0.058 0.000 1.000 126 V HN 0.605 nan 8.190 nan 0.000 0.484 127 I N 3.152 123.699 120.570 -0.038 0.000 2.563 127 I HA 0.279 4.449 4.170 0.000 0.000 0.276 127 I C -0.621 175.468 176.117 -0.048 0.000 1.074 127 I CA -0.101 61.152 61.300 -0.077 0.000 1.124 127 I CB 1.229 39.064 38.000 -0.274 0.000 1.225 127 I HN 0.502 nan 8.210 nan 0.000 0.482 128 D N 7.883 128.320 120.400 0.062 0.000 2.505 128 D HA 0.268 4.908 4.640 0.000 0.000 0.242 128 D C -1.766 174.587 176.300 0.087 0.000 1.136 128 D CA -1.947 52.095 54.000 0.070 0.000 0.954 128 D CB 1.617 42.498 40.800 0.137 0.000 1.002 128 D HN 0.133 nan 8.370 nan 0.000 0.512 129 P HA -0.170 nan 4.420 nan 0.000 0.218 129 P C 1.264 178.589 177.300 0.042 0.000 1.152 129 P CA 1.275 64.431 63.100 0.094 0.000 0.857 129 P CB 0.343 32.117 31.700 0.122 0.000 0.787 130 R N -1.365 119.135 120.500 0.001 0.000 2.075 130 R HA 0.030 4.370 4.340 0.000 0.000 0.226 130 R C 1.697 177.935 176.300 -0.102 0.000 1.114 130 R CA 1.080 57.156 56.100 -0.039 0.000 0.972 130 R CB -0.652 29.620 30.300 -0.047 0.000 0.869 130 R HN 0.252 nan 8.270 nan 0.000 0.437 131 N N -0.488 118.116 118.700 -0.161 0.000 2.422 131 N HA -0.044 4.697 4.740 0.000 0.000 0.181 131 N C 0.113 175.159 175.510 -0.773 0.000 1.080 131 N CA 0.984 53.770 53.050 -0.440 0.000 0.893 131 N CB 0.457 38.653 38.487 -0.486 0.000 0.973 131 N HN 0.281 nan 8.380 nan 0.000 0.456 132 Y N -1.291 119.015 120.300 0.009 0.000 2.926 132 Y HA 0.257 4.807 4.550 0.000 0.000 0.279 132 Y C 1.476 177.389 175.900 0.023 0.000 1.035 132 Y CA -0.057 58.052 58.100 0.014 0.000 1.268 132 Y CB 0.295 38.762 38.460 0.012 0.000 1.392 132 Y HN -0.002 nan 8.280 nan 0.000 0.585 133 G N 1.266 110.140 108.800 0.122 0.000 2.622 133 G HA2 -0.385 3.575 3.960 0.000 0.000 0.307 133 G HA3 -0.385 3.575 3.960 0.000 0.000 0.307 133 G C 0.433 175.411 174.900 0.130 0.000 1.226 133 G CA 1.064 46.225 45.100 0.101 0.000 0.997 133 G HN 0.247 nan 8.290 nan 0.000 0.551 134 D N 1.798 122.261 120.400 0.105 0.000 2.368 134 D HA 0.389 5.030 4.640 0.000 0.000 0.218 134 D C 1.153 177.507 176.300 0.090 0.000 1.112 134 D CA 0.848 54.910 54.000 0.103 0.000 0.834 134 D CB 0.037 40.874 40.800 0.062 0.000 0.953 134 D HN 0.719 nan 8.370 nan 0.000 0.505 135 G N 1.030 109.887 108.800 0.096 0.000 2.857 135 G HA2 0.347 4.307 3.960 0.000 0.000 0.326 135 G HA3 0.347 4.307 3.960 0.000 0.000 0.326 135 G C 0.533 175.448 174.900 0.026 0.000 0.950 135 G CA -0.358 44.778 45.100 0.060 0.000 1.400 135 G HN -0.046 nan 8.290 nan 0.000 0.473 136 V N 2.020 121.942 119.914 0.013 0.000 3.098 136 V HA -0.111 4.009 4.120 0.000 0.000 0.298 136 V C 0.547 176.576 176.094 -0.109 0.000 1.200 136 V CA 0.462 62.746 62.300 -0.026 0.000 1.321 136 V CB 0.888 32.698 31.823 -0.021 0.000 0.947 136 V HN 0.619 nan 8.190 nan 0.000 0.513 137 I N 3.958 124.439 120.570 -0.147 0.000 2.448 137 I HA 0.685 4.855 4.170 0.000 0.000 0.281 137 I C 0.419 176.446 176.117 -0.151 0.000 1.027 137 I CA -0.392 60.768 61.300 -0.234 0.000 1.111 137 I CB 0.786 38.524 38.000 -0.437 0.000 1.236 137 I HN 0.806 nan 8.210 nan 0.000 0.452 138 A N 4.976 127.720 122.820 -0.127 0.000 2.536 138 A HA 0.377 4.697 4.320 0.000 0.000 0.234 138 A C 0.624 178.144 177.584 -0.108 0.000 1.076 138 A CA 0.545 52.521 52.037 -0.103 0.000 0.769 138 A CB 0.362 19.312 19.000 -0.083 0.000 1.020 138 A HN 0.769 nan 8.150 nan 0.000 0.508 139 V N 0.196 120.040 119.914 -0.117 0.000 3.177 139 V HA 0.191 4.311 4.120 0.000 0.000 0.219 139 V C 0.536 176.544 176.094 -0.142 0.000 1.344 139 V CA 1.012 63.230 62.300 -0.137 0.000 1.324 139 V CB 0.035 31.744 31.823 -0.189 0.000 1.165 139 V HN 0.873 nan 8.190 nan 0.000 0.510 140 K N 0.633 120.934 120.400 -0.164 0.000 2.213 140 K HA 0.570 4.890 4.320 0.000 0.000 0.254 140 K C -1.277 175.286 176.600 -0.063 0.000 1.062 140 K CA -0.723 55.494 56.287 -0.115 0.000 0.884 140 K CB 1.219 33.591 32.500 -0.213 0.000 1.437 140 K HN 0.124 nan 8.250 nan 0.000 0.464 141 N N 0.697 119.392 118.700 -0.008 0.000 3.547 141 N HA 0.126 4.866 4.740 0.000 0.000 0.203 141 N C 0.201 175.732 175.510 0.034 0.000 1.410 141 N CA -0.037 53.016 53.050 0.004 0.000 0.811 141 N CB -0.045 38.438 38.487 -0.007 0.000 1.665 141 N HN 0.561 nan 8.380 nan 0.000 0.686 142 L N 0.905 122.160 121.223 0.053 0.000 1.997 142 L HA -0.154 4.186 4.340 0.000 0.000 0.216 142 L C 0.901 177.793 176.870 0.036 0.000 1.074 142 L CA 1.102 55.977 54.840 0.060 0.000 0.763 142 L CB -0.277 41.823 42.059 0.069 0.000 0.890 142 L HN 0.517 nan 8.230 nan 0.000 0.434 143 N N 0.523 119.241 118.700 0.029 0.000 2.509 143 N HA -0.023 4.717 4.740 0.000 0.000 0.239 143 N C 1.183 176.702 175.510 0.014 0.000 1.215 143 N CA 0.525 53.587 53.050 0.021 0.000 0.882 143 N CB 0.143 38.642 38.487 0.021 0.000 1.189 143 N HN 0.348 nan 8.380 nan 0.000 0.490 144 S N -0.885 114.823 115.700 0.014 0.000 2.603 144 S HA 0.146 4.616 4.470 0.000 0.000 0.220 144 S C 0.965 175.569 174.600 0.007 0.000 0.967 144 S CA -0.074 58.132 58.200 0.009 0.000 0.920 144 S CB 0.169 63.375 63.200 0.009 0.000 0.773 144 S HN 0.249 nan 8.310 nan 0.000 0.529 145 N N 2.141 120.845 118.700 0.007 0.000 2.159 145 N HA 0.130 4.871 4.740 0.000 0.000 0.217 145 N C -0.568 174.945 175.510 0.004 0.000 1.223 145 N CA 0.019 53.072 53.050 0.005 0.000 0.896 145 N CB 0.504 38.993 38.487 0.003 0.000 1.064 145 N HN 0.682 nan 8.380 nan 0.000 0.518 146 N N -0.497 118.207 118.700 0.006 0.000 2.525 146 N HA 0.100 4.840 4.740 0.000 0.000 0.270 146 N C 0.663 176.177 175.510 0.006 0.000 1.321 146 N CA -0.303 52.750 53.050 0.006 0.000 0.797 146 N CB 1.244 39.735 38.487 0.007 0.000 1.529 146 N HN -0.187 nan 8.380 nan 0.000 0.491 147 T N -2.238 112.319 114.554 0.005 0.000 2.894 147 T HA -0.016 4.334 4.350 0.000 0.000 0.258 147 T C 1.032 175.736 174.700 0.006 0.000 1.043 147 T CA 0.880 62.983 62.100 0.005 0.000 1.141 147 T CB 0.234 69.103 68.868 0.003 0.000 0.873 147 T HN 0.598 nan 8.240 nan 0.000 0.449 148 K N 0.713 121.116 120.400 0.006 0.000 2.916 148 K HA 0.235 4.555 4.320 0.000 0.000 0.320 148 K C 1.397 178.004 176.600 0.012 0.000 1.032 148 K CA 0.534 56.826 56.287 0.008 0.000 1.074 148 K CB 0.322 32.826 32.500 0.006 0.000 1.192 148 K HN 0.155 nan 8.250 nan 0.000 0.468 149 V N -3.460 116.464 119.914 0.016 0.000 3.945 149 V HA 0.245 4.365 4.120 0.000 0.000 0.196 149 V C 0.770 176.882 176.094 0.029 0.000 1.110 149 V CA 0.007 62.321 62.300 0.024 0.000 1.411 149 V CB -0.411 31.428 31.823 0.026 0.000 1.707 149 V HN 0.932 nan 8.190 nan 0.000 0.477 150 K N 0.025 120.447 120.400 0.036 0.000 4.018 150 K HA -0.247 4.073 4.320 0.000 0.000 0.416 150 K C 0.351 176.985 176.600 0.057 0.000 0.464 150 K CA 2.134 58.444 56.287 0.038 0.000 1.816 150 K CB -1.803 30.711 32.500 0.023 0.000 0.928 150 K HN 0.784 nan 8.250 nan 0.000 0.497 151 N N 1.908 120.642 118.700 0.058 0.000 2.678 151 N HA 0.152 4.892 4.740 0.000 0.000 0.231 151 N C -0.936 174.629 175.510 0.092 0.000 1.038 151 N CA -0.224 52.870 53.050 0.074 0.000 0.932 151 N CB 0.815 39.334 38.487 0.055 0.000 1.176 151 N HN 0.096 nan 8.380 nan 0.000 0.511 152 K N 2.402 122.895 120.400 0.154 0.000 2.292 152 K HA 0.485 4.805 4.320 0.000 0.000 0.257 152 K C -0.588 176.137 176.600 0.209 0.000 0.940 152 K CA -0.610 55.758 56.287 0.136 0.000 0.811 152 K CB 2.349 34.952 32.500 0.172 0.000 1.120 152 K HN 0.249 nan 8.250 nan 0.000 0.428 153 I N 2.971 123.560 120.570 0.032 0.000 2.385 153 I HA 0.212 4.382 4.170 0.000 0.000 0.294 153 I C 0.083 176.205 176.117 0.009 0.000 0.988 153 I CA -0.332 61.046 61.300 0.130 0.000 1.265 153 I CB 0.591 38.641 38.000 0.083 0.000 1.388 153 I HN 0.625 nan 8.210 nan 0.000 0.480 154 F N 1.937 122.023 119.950 0.227 0.000 2.699 154 F HA 0.155 4.682 4.527 0.000 0.000 0.295 154 F C 1.126 177.061 175.800 0.224 0.000 1.052 154 F CA 0.046 58.239 58.000 0.321 0.000 1.239 154 F CB 0.313 39.447 39.000 0.223 0.000 1.018 154 F HN 0.414 nan 8.300 nan 0.000 0.627 158 T N -0.352 114.244 114.554 0.069 0.000 2.716 158 T HA 0.896 5.247 4.350 0.000 0.000 0.286 158 T C -0.548 174.193 174.700 0.068 0.000 1.052 158 T CA -0.614 61.520 62.100 0.057 0.000 1.024 158 T CB 2.178 71.059 68.868 0.021 0.000 1.349 158 T HN 0.728 nan 8.240 nan 0.000 0.525 159 N N -1.894 116.841 118.700 0.058 0.000 3.836 159 N HA 0.174 4.914 4.740 0.000 0.000 0.229 159 N C 0.923 176.472 175.510 0.064 0.000 1.375 159 N CA -0.013 53.074 53.050 0.062 0.000 0.838 159 N CB 0.239 38.758 38.487 0.053 0.000 1.447 159 N HN 0.813 nan 8.380 nan 0.000 0.458 160 S N -0.414 115.325 115.700 0.066 0.000 2.409 160 S HA -0.305 4.165 4.470 0.000 0.000 0.237 160 S C 1.338 175.973 174.600 0.059 0.000 1.060 160 S CA 2.309 60.552 58.200 0.072 0.000 1.052 160 S CB -1.064 62.165 63.200 0.047 0.000 0.871 160 S HN 1.208 nan 8.310 nan 0.000 0.465 161 S N -0.205 115.503 115.700 0.015 0.000 2.526 161 S HA 0.467 4.938 4.470 0.000 0.000 0.220 161 S C 0.471 175.052 174.600 -0.032 0.000 1.017 161 S CA -0.828 57.364 58.200 -0.013 0.000 0.930 161 S CB 0.299 63.460 63.200 -0.065 0.000 0.856 161 S HN 0.492 nan 8.310 nan 0.000 0.497 162 R N -0.106 120.375 120.500 -0.031 0.000 2.680 162 R HA 0.580 4.920 4.340 0.000 0.000 0.269 162 R C -2.202 174.136 176.300 0.064 0.000 1.026 162 R CA -0.613 55.484 56.100 -0.004 0.000 0.889 162 R CB 2.039 32.210 30.300 -0.216 0.000 1.241 162 R HN 0.266 nan 8.270 nan 0.000 0.463 163 L N 3.690 125.014 121.223 0.168 0.000 2.345 163 L HA 0.577 4.918 4.340 0.000 0.000 0.274 163 L C -1.188 175.872 176.870 0.316 0.000 0.999 163 L CA -0.531 54.407 54.840 0.163 0.000 0.849 163 L CB 1.017 43.117 42.059 0.067 0.000 1.220 163 L HN 0.603 nan 8.230 nan 0.000 0.422 164 I N 5.829 126.542 120.570 0.238 0.000 2.460 164 I HA 0.587 4.757 4.170 0.000 0.000 0.298 164 I C -0.871 175.350 176.117 0.172 0.000 0.989 164 I CA -0.809 60.644 61.300 0.255 0.000 1.173 164 I CB 1.892 39.977 38.000 0.142 0.000 1.338 164 I HN 0.480 nan 8.210 nan 0.000 0.456 165 V N 4.091 124.108 119.914 0.172 0.000 2.656 165 V HA 0.853 4.973 4.120 0.000 0.000 0.307 165 V C 0.119 176.273 176.094 0.100 0.000 1.051 165 V CA -0.422 61.962 62.300 0.139 0.000 0.893 165 V CB 0.913 32.841 31.823 0.175 0.000 0.999 165 V HN 0.788 nan 8.190 nan 0.000 0.426 169 N N 1.870 120.564 118.700 -0.011 0.000 2.994 169 N HA 0.079 4.819 4.740 0.000 0.000 0.306 169 N C -0.084 175.405 175.510 -0.034 0.000 1.348 169 N CA 0.284 53.320 53.050 -0.023 0.000 1.109 169 N CB 0.447 38.928 38.487 -0.009 0.000 1.415 169 N HN 0.312 nan 8.380 nan 0.000 0.529 170 S N 0.109 115.779 115.700 -0.051 0.000 3.420 170 S HA -0.248 4.222 4.470 0.000 0.000 0.367 170 S C 0.396 174.972 174.600 -0.039 0.000 1.063 170 S CA 1.219 59.386 58.200 -0.055 0.000 1.073 170 S CB -0.897 62.264 63.200 -0.065 0.000 0.905 170 S HN 0.737 nan 8.310 nan 0.000 0.485 171 Q N -1.250 118.533 119.800 -0.027 0.000 2.633 171 Q HA 0.886 5.226 4.340 0.000 0.000 0.292 171 Q C -0.856 175.131 176.000 -0.022 0.000 1.089 171 Q CA -1.147 54.645 55.803 -0.019 0.000 0.811 171 Q CB 1.942 30.672 28.738 -0.014 0.000 1.472 171 Q HN 0.215 nan 8.270 nan 0.000 0.464 172 V N 0.047 119.939 119.914 -0.036 0.000 3.012 172 V HA 0.441 4.561 4.120 0.000 0.000 0.307 172 V C -1.176 174.896 176.094 -0.038 0.000 1.166 172 V CA -0.637 61.623 62.300 -0.066 0.000 0.974 172 V CB 2.024 33.709 31.823 -0.231 0.000 1.040 172 V HN 0.851 nan 8.190 nan 0.000 0.428 173 Q N 3.397 123.199 119.800 0.004 0.000 2.484 173 Q HA 0.737 5.077 4.340 0.000 0.000 0.285 173 Q C -2.008 174.057 176.000 0.109 0.000 1.097 173 Q CA -0.693 55.081 55.803 -0.048 0.000 0.802 173 Q CB 3.058 31.739 28.738 -0.095 0.000 1.444 173 Q HN 0.823 nan 8.270 nan 0.000 0.429 174 W N 1.041 122.243 121.300 -0.163 0.000 3.059 174 W HA 0.573 5.233 4.660 0.000 0.000 0.329 174 W C -2.427 173.933 176.519 -0.265 0.000 1.246 174 W CA -0.763 56.572 57.345 -0.017 0.000 1.190 174 W CB 0.298 29.821 29.460 0.105 0.000 1.423 174 W HN 0.543 nan 8.180 nan 0.000 0.571 175 F N 1.174 121.307 119.950 0.306 0.000 2.654 175 F HA 0.687 5.214 4.527 0.000 0.000 0.334 175 F C 0.353 176.363 175.800 0.351 0.000 1.078 175 F CA -1.599 56.483 58.000 0.137 0.000 0.986 175 F CB 1.389 40.400 39.000 0.018 0.000 1.362 175 F HN 0.261 nan 8.300 nan 0.000 0.498 176 R N 0.807 121.552 120.500 0.409 0.000 2.486 176 R HA 0.782 5.122 4.340 0.000 0.000 0.286 176 R C -1.685 174.713 176.300 0.164 0.000 0.999 176 R CA -0.431 55.845 56.100 0.293 0.000 0.993 176 R CB 0.832 31.272 30.300 0.232 0.000 1.084 176 R HN 0.668 nan 8.270 nan 0.000 0.487 177 L N 4.579 125.864 121.223 0.104 0.000 2.381 177 L HA 0.552 4.893 4.340 0.000 0.000 0.268 177 L C -2.052 174.894 176.870 0.125 0.000 0.997 177 L CA -2.409 52.467 54.840 0.060 0.000 0.818 177 L CB 2.123 44.172 42.059 -0.016 0.000 1.310 177 L HN 0.623 nan 8.230 nan 0.000 0.416 178 P HA 0.126 nan 4.420 nan 0.000 0.268 178 P C -0.263 177.121 177.300 0.141 0.000 1.205 178 P CA -0.293 62.968 63.100 0.267 0.000 0.771 178 P CB 0.781 32.644 31.700 0.272 0.000 0.858 179 L N 1.985 123.252 121.223 0.073 0.000 2.517 179 L HA -0.014 4.326 4.340 0.000 0.000 0.294 179 L C 1.383 178.299 176.870 0.078 0.000 1.264 179 L CA 0.507 55.370 54.840 0.037 0.000 0.839 179 L CB -0.389 41.653 42.059 -0.029 0.000 1.098 179 L HN 0.614 nan 8.230 nan 0.000 0.525 180 C N 0.017 119.359 119.300 0.070 0.000 3.221 180 C HA 0.334 4.794 4.460 0.000 0.000 0.371 180 C C 1.054 176.076 174.990 0.054 0.000 2.951 180 C CA -0.355 58.703 59.018 0.065 0.000 1.273 180 C CB 1.336 29.116 27.740 0.067 0.000 3.371 180 C HN 0.952 nan 8.230 nan 0.000 0.457 181 E N 1.598 121.825 120.200 0.046 0.000 4.390 181 E HA 0.048 4.398 4.350 0.000 0.000 0.579 181 E C -0.120 176.502 176.600 0.037 0.000 0.443 181 E CA 1.270 57.691 56.400 0.037 0.000 3.898 181 E CB -0.244 29.475 29.700 0.031 0.000 2.141 181 E HN 0.667 nan 8.360 nan 0.000 0.302 182 D N -0.617 119.800 120.400 0.027 0.000 2.411 182 D HA 0.142 4.782 4.640 0.000 0.000 0.251 182 D C -0.606 175.703 176.300 0.016 0.000 1.201 182 D CA 0.637 54.649 54.000 0.021 0.000 0.996 182 D CB 0.521 41.327 40.800 0.011 0.000 1.101 182 D HN 0.424 nan 8.370 nan 0.000 0.504 183 D N -0.191 120.208 120.400 -0.003 0.000 2.798 183 D HA -0.167 4.473 4.640 0.000 0.000 0.237 183 D C 0.540 176.809 176.300 -0.051 0.000 1.092 183 D CA 0.805 54.782 54.000 -0.038 0.000 0.727 183 D CB -1.517 39.263 40.800 -0.033 0.000 1.087 183 D HN 0.741 nan 8.370 nan 0.000 0.437 184 N N -0.588 118.109 118.700 -0.004 0.000 2.038 184 N HA -0.080 4.661 4.740 0.000 0.000 0.192 184 N C 1.394 176.686 175.510 -0.363 0.000 1.080 184 N CA 0.611 53.721 53.050 0.100 0.000 0.867 184 N CB -0.617 38.046 38.487 0.293 0.000 1.055 184 N HN 0.171 nan 8.380 nan 0.000 0.430 185 G N -0.561 107.957 108.800 -0.470 0.000 2.398 185 G HA2 0.322 4.282 3.960 0.000 0.000 0.246 185 G HA3 0.322 4.282 3.960 0.000 0.000 0.246 185 G C -0.659 173.832 174.900 -0.682 0.000 1.289 185 G CA 0.035 44.629 45.100 -0.845 0.000 0.869 185 G HN 0.453 nan 8.290 nan 0.000 0.543 186 T N 2.995 117.018 114.554 -0.884 0.000 3.262 186 T HA 0.375 4.725 4.350 0.000 0.000 0.336 186 T C 0.310 174.577 174.700 -0.721 0.000 0.911 186 T CA -0.671 60.965 62.100 -0.774 0.000 1.154 186 T CB -0.441 67.806 68.868 -1.034 0.000 1.007 186 T HN 0.414 nan 8.240 nan 0.000 0.488 187 I N 2.841 123.187 120.570 -0.373 0.000 3.138 187 I HA 0.569 4.739 4.170 0.000 0.000 0.288 187 I C 0.775 176.865 176.117 -0.045 0.000 1.148 187 I CA -0.391 60.792 61.300 -0.194 0.000 1.315 187 I CB 0.963 38.890 38.000 -0.122 0.000 1.426 187 I HN 0.604 nan 8.210 nan 0.000 0.615 188 E N 0.487 120.703 120.200 0.027 0.000 2.343 188 E HA 0.364 4.715 4.350 0.000 0.000 0.257 188 E C -1.499 175.137 176.600 0.060 0.000 1.079 188 E CA -0.617 55.847 56.400 0.108 0.000 0.891 188 E CB 1.188 31.040 29.700 0.253 0.000 1.732 188 E HN 0.363 nan 8.360 nan 0.000 0.465 189 E N -0.459 119.796 120.200 0.091 0.000 2.249 189 E HA 0.337 4.687 4.350 0.000 0.000 0.263 189 E C -0.008 176.636 176.600 0.074 0.000 0.950 189 E CA -0.188 56.240 56.400 0.048 0.000 0.827 189 E CB 1.649 31.365 29.700 0.026 0.000 1.220 189 E HN 0.501 nan 8.360 nan 0.000 0.411 190 S N -0.587 115.124 115.700 0.019 0.000 2.524 190 S HA 0.163 4.633 4.470 0.000 0.000 0.216 190 S C 1.445 176.026 174.600 -0.032 0.000 0.987 190 S CA 0.514 58.722 58.200 0.014 0.000 0.909 190 S CB 0.099 63.281 63.200 -0.029 0.000 0.781 190 S HN 0.804 nan 8.310 nan 0.000 0.521 191 G N 1.226 109.996 108.800 -0.051 0.000 2.284 191 G HA2 -0.266 3.695 3.960 0.000 0.000 0.261 191 G HA3 -0.266 3.695 3.960 0.000 0.000 0.261 191 G C -0.008 174.820 174.900 -0.121 0.000 0.997 191 G CA 0.520 45.564 45.100 -0.093 0.000 0.621 191 G HN 0.555 nan 8.290 nan 0.000 0.534 192 L N 0.715 121.869 121.223 -0.116 0.000 2.290 192 L HA 0.385 4.725 4.340 0.000 0.000 0.284 192 L C 1.708 178.480 176.870 -0.163 0.000 1.078 192 L CA -0.087 54.675 54.840 -0.131 0.000 0.815 192 L CB 1.442 43.442 42.059 -0.099 0.000 1.162 192 L HN 0.215 nan 8.230 nan 0.000 0.435 193 K N 3.276 123.523 120.400 -0.256 0.000 2.148 193 K HA -0.080 4.241 4.320 0.000 0.000 0.204 193 K C 0.005 176.294 176.600 -0.517 0.000 1.050 193 K CA 1.204 57.231 56.287 -0.433 0.000 0.942 193 K CB 0.199 32.317 32.500 -0.637 0.000 0.724 193 K HN 0.461 nan 8.250 nan 0.000 0.446 194 Y N 0.200 120.462 120.300 -0.063 0.000 2.654 194 Y HA 0.191 4.741 4.550 0.000 0.000 0.328 194 Y C -0.053 175.793 175.900 -0.090 0.000 1.174 194 Y CA -1.441 56.616 58.100 -0.071 0.000 1.293 194 Y CB 0.447 38.870 38.460 -0.063 0.000 1.464 194 Y HN -0.109 nan 8.280 nan 0.000 0.559 195 Q N 2.497 122.356 119.800 0.098 0.000 2.247 195 Q HA 0.114 4.454 4.340 0.000 0.000 0.288 195 Q C -0.620 175.350 176.000 -0.052 0.000 1.079 195 Q CA 0.142 55.915 55.803 -0.050 0.000 0.932 195 Q CB -0.030 28.640 28.738 -0.113 0.000 1.133 195 Q HN 0.511 nan 8.270 nan 0.000 0.377 196 I N 2.440 122.961 120.570 -0.082 0.000 2.662 196 I HA 0.278 4.449 4.170 0.000 0.000 0.291 196 I C 0.216 176.310 176.117 -0.038 0.000 1.046 196 I CA -0.472 60.799 61.300 -0.049 0.000 1.361 196 I CB 1.054 39.029 38.000 -0.041 0.000 1.429 196 I HN 0.590 nan 8.210 nan 0.000 0.558 197 R N 2.788 123.295 120.500 0.012 0.000 2.119 197 R HA 0.275 4.615 4.340 0.000 0.000 0.202 197 R C -0.384 175.977 176.300 0.103 0.000 1.114 197 R CA 0.449 56.588 56.100 0.065 0.000 1.089 197 R CB -0.452 29.892 30.300 0.072 0.000 1.000 197 R HN 0.825 nan 8.270 nan 0.000 0.487 198 D N -0.681 119.759 120.400 0.067 0.000 2.645 198 D HA 0.299 4.939 4.640 0.000 0.000 0.228 198 D C -1.500 174.823 176.300 0.038 0.000 1.148 198 D CA -0.583 53.459 54.000 0.069 0.000 0.860 198 D CB 2.466 43.303 40.800 0.061 0.000 1.548 198 D HN -0.191 nan 8.370 nan 0.000 0.460 199 V N 1.333 121.276 119.914 0.049 0.000 2.715 199 V HA 0.933 5.054 4.120 0.000 0.000 0.310 199 V C -1.257 174.873 176.094 0.060 0.000 1.054 199 V CA -0.288 62.037 62.300 0.041 0.000 0.928 199 V CB 1.421 33.266 31.823 0.038 0.000 1.007 199 V HN 0.819 nan 8.190 nan 0.000 0.437 200 A N 6.207 129.076 122.820 0.082 0.000 2.398 200 A HA 0.753 5.074 4.320 0.000 0.000 0.301 200 A C -1.168 176.616 177.584 0.333 0.000 1.041 200 A CA -0.635 51.493 52.037 0.153 0.000 0.711 200 A CB 1.339 20.321 19.000 -0.029 0.000 1.240 200 A HN 0.883 nan 8.150 nan 0.000 0.420 201 L N 3.611 125.053 121.223 0.366 0.000 2.313 201 L HA 0.177 4.517 4.340 0.000 0.000 0.282 201 L C 0.039 177.117 176.870 0.347 0.000 1.092 201 L CA -0.661 54.385 54.840 0.343 0.000 0.831 201 L CB 0.549 42.748 42.059 0.233 0.000 1.159 201 L HN 0.557 nan 8.230 nan 0.000 0.442 202 L N 5.430 126.771 121.223 0.197 0.000 2.516 202 L HA 0.042 4.382 4.340 0.000 0.000 0.288 202 L C -1.842 174.834 176.870 -0.324 0.000 1.246 202 L CA -0.964 53.706 54.840 -0.284 0.000 0.844 202 L CB -0.263 41.752 42.059 -0.074 0.000 1.106 202 L HN 0.335 nan 8.230 nan 0.000 0.509 203 P HA -0.041 nan 4.420 nan 0.000 0.256 203 P C 0.737 177.983 177.300 -0.090 0.000 1.173 203 P CA 0.217 63.169 63.100 -0.246 0.000 0.768 203 P CB 0.289 31.849 31.700 -0.233 0.000 0.758 204 K N 4.444 124.821 120.400 -0.038 0.000 2.285 204 K HA -0.338 3.982 4.320 0.000 0.000 0.214 204 K C 1.575 178.174 176.600 -0.001 0.000 1.015 204 K CA 2.721 59.001 56.287 -0.012 0.000 0.930 204 K CB -0.175 32.320 32.500 -0.009 0.000 0.887 204 K HN 0.648 nan 8.250 nan 0.000 0.486 205 E N -0.114 120.085 120.200 -0.001 0.000 2.219 205 E HA -0.250 4.100 4.350 0.000 0.000 0.198 205 E C 1.511 178.134 176.600 0.040 0.000 0.998 205 E CA 1.603 58.011 56.400 0.013 0.000 0.818 205 E CB -0.224 29.482 29.700 0.010 0.000 0.741 205 E HN 0.522 nan 8.360 nan 0.000 0.477 206 Q N 0.400 120.239 119.800 0.065 0.000 2.319 206 Q HA 0.055 4.396 4.340 0.000 0.000 0.202 206 Q C -0.514 175.630 176.000 0.239 0.000 0.896 206 Q CA 0.085 55.974 55.803 0.144 0.000 0.942 206 Q CB 0.536 29.384 28.738 0.184 0.000 1.083 206 Q HN 0.101 nan 8.270 nan 0.000 0.510 207 E N 0.309 120.621 120.200 0.186 0.000 2.246 207 E HA -0.192 4.158 4.350 0.000 0.000 0.173 207 E C -0.025 176.910 176.600 0.559 0.000 1.532 207 E CA 1.247 57.817 56.400 0.283 0.000 0.672 207 E CB -1.726 28.082 29.700 0.179 0.000 1.078 207 E HN 0.489 nan 8.360 nan 0.000 0.338 208 G N 0.033 109.074 108.800 0.401 0.000 0.000 208 G HA2 0.734 4.694 3.960 0.000 0.000 0.000 208 G HA3 0.734 4.694 3.960 0.000 0.000 0.000 208 G C -1.365 173.432 174.900 -0.171 0.000 0.000 208 G CA -0.411 44.579 45.100 -0.184 0.000 0.000 208 G HN 0.263 nan 8.290 nan 0.000 0.000 209 Y N -2.529 117.513 120.300 -0.431 0.000 2.552 209 Y HA 0.842 5.393 4.550 0.000 0.000 0.337 209 Y C -0.319 175.424 175.900 -0.263 0.000 1.094 209 Y CA -1.643 56.311 58.100 -0.244 0.000 1.028 209 Y CB 1.213 39.495 38.460 -0.297 0.000 1.321 209 Y HN 1.014 nan 8.280 nan 0.000 0.456 210 A N 1.072 123.935 122.820 0.072 0.000 2.355 210 A HA 0.849 5.169 4.320 0.000 0.000 0.324 210 A C -1.367 176.195 177.584 -0.036 0.000 1.117 210 A CA -0.690 51.299 52.037 -0.080 0.000 0.785 210 A CB 1.032 19.963 19.000 -0.115 0.000 1.254 210 A HN 0.958 nan 8.150 nan 0.000 0.453 211 C N 1.548 120.779 119.300 -0.115 0.000 2.441 211 C HA 0.748 5.208 4.460 0.000 0.000 0.318 211 C C 0.519 175.431 174.990 -0.131 0.000 1.222 211 C CA -0.652 58.315 59.018 -0.084 0.000 1.474 211 C CB 1.087 28.791 27.740 -0.060 0.000 2.125 211 C HN 0.955 nan 8.230 nan 0.000 0.479 212 S N 1.996 117.650 115.700 -0.077 0.000 2.525 212 S HA 0.810 5.280 4.470 0.000 0.000 0.290 212 S C -0.302 174.279 174.600 -0.033 0.000 1.152 212 S CA -0.418 57.744 58.200 -0.064 0.000 1.072 212 S CB 1.443 64.632 63.200 -0.017 0.000 1.027 212 S HN 1.008 nan 8.310 nan 0.000 0.500 213 S N 1.459 117.147 115.700 -0.020 0.000 2.600 213 S HA 0.455 4.925 4.470 0.000 0.000 0.300 213 S C 1.001 175.621 174.600 0.033 0.000 1.087 213 S CA -1.014 57.190 58.200 0.008 0.000 0.965 213 S CB 0.613 63.825 63.200 0.020 0.000 1.089 213 S HN 1.086 nan 8.310 nan 0.000 0.496 214 I N -0.973 119.611 120.570 0.024 0.000 3.102 214 I HA 0.000 4.171 4.170 0.000 0.000 0.278 214 I C 0.704 176.817 176.117 -0.006 0.000 1.316 214 I CA 1.259 62.560 61.300 0.002 0.000 1.425 214 I CB -0.578 37.398 38.000 -0.041 0.000 1.073 214 I HN 0.727 nan 8.210 nan 0.000 0.503 215 D N 0.759 121.185 120.400 0.043 0.000 2.501 215 D HA 0.150 4.790 4.640 0.000 0.000 0.224 215 D C 1.227 177.604 176.300 0.127 0.000 1.202 215 D CA 0.222 54.252 54.000 0.051 0.000 0.829 215 D CB 0.327 41.168 40.800 0.069 0.000 1.023 215 D HN 0.418 nan 8.370 nan 0.000 0.499 216 G N 1.344 110.218 108.800 0.125 0.000 2.248 216 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 216 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 216 G C -0.176 174.802 174.900 0.131 0.000 1.082 216 G CA -0.250 44.952 45.100 0.169 0.000 0.863 216 G HN 0.443 nan 8.290 nan 0.000 0.495 217 R N -1.470 119.056 120.500 0.043 0.000 2.837 217 R HA 0.782 5.122 4.340 0.000 0.000 0.271 217 R C -0.986 175.190 176.300 -0.205 0.000 0.993 217 R CA -0.966 55.096 56.100 -0.062 0.000 0.931 217 R CB 2.590 32.854 30.300 -0.060 0.000 1.206 217 R HN 0.178 nan 8.270 nan 0.000 0.474 218 V N 0.848 120.464 119.914 -0.498 0.000 2.686 218 V HA 0.602 4.723 4.120 0.000 0.000 0.306 218 V C -0.719 174.855 176.094 -0.866 0.000 1.065 218 V CA -0.856 61.040 62.300 -0.673 0.000 0.894 218 V CB 1.876 33.195 31.823 -0.839 0.000 1.004 218 V HN 0.947 nan 8.190 nan 0.000 0.424 219 A N 4.085 126.551 122.820 -0.590 0.000 2.317 219 A HA 0.866 5.186 4.320 0.000 0.000 0.327 219 A C -0.804 176.407 177.584 -0.622 0.000 1.178 219 A CA -0.544 51.151 52.037 -0.569 0.000 0.817 219 A CB 1.508 20.302 19.000 -0.343 0.000 1.189 219 A HN 0.752 nan 8.150 nan 0.000 0.489 220 V N 2.936 122.368 119.914 -0.803 0.000 2.326 220 V HA 0.444 4.565 4.120 0.000 0.000 0.281 220 V C -0.213 175.415 176.094 -0.777 0.000 1.015 220 V CA -0.213 61.591 62.300 -0.826 0.000 0.823 220 V CB 0.662 31.804 31.823 -1.136 0.000 1.009 220 V HN 1.031 nan 8.190 nan 0.000 0.436 221 E N 3.008 122.605 120.200 -1.006 0.000 2.378 221 E HA 0.810 5.160 4.350 0.000 0.000 0.265 221 E C -1.566 174.093 176.600 -1.568 0.000 0.932 221 E CA -0.518 55.269 56.400 -1.022 0.000 0.795 221 E CB 2.444 31.660 29.700 -0.807 0.000 1.296 221 E HN 0.454 nan 8.360 nan 0.000 0.438 222 F N 0.769 120.372 119.950 -0.579 0.000 2.556 222 F HA 0.448 4.975 4.527 0.001 0.000 0.314 222 F C -0.636 175.016 175.800 -0.246 0.000 1.106 222 F CA -1.019 56.736 58.000 -0.409 0.000 0.911 222 F CB 0.868 39.797 39.000 -0.119 0.000 1.190 222 F HN 0.280 nan 8.300 nan 0.000 0.448 223 F N 1.755 121.760 119.950 0.091 0.000 2.608 223 F HA 0.012 4.539 4.527 0.000 0.000 0.380 223 F C 1.414 177.321 175.800 0.178 0.000 1.083 223 F CA -0.169 57.943 58.000 0.185 0.000 1.266 223 F CB 0.126 39.146 39.000 0.032 0.000 1.076 223 F HN 0.501 nan 8.300 nan 0.000 0.574 224 D N 2.010 122.632 120.400 0.370 0.000 2.489 224 D HA -0.059 4.582 4.640 0.000 0.000 0.264 224 D C 0.085 176.515 176.300 0.216 0.000 1.294 224 D CA 0.668 54.815 54.000 0.246 0.000 0.938 224 D CB -0.700 40.218 40.800 0.197 0.000 0.985 224 D HN 0.720 nan 8.370 nan 0.000 0.492 233 S N 2.068 117.771 115.700 0.005 0.000 3.248 233 S HA 0.300 4.770 4.470 0.000 0.000 0.173 233 S C -0.363 174.305 174.600 0.113 0.000 0.749 233 S CA 1.035 59.277 58.200 0.069 0.000 0.898 233 S CB -0.094 63.130 63.200 0.041 0.000 1.027 233 S HN 0.674 nan 8.310 nan 0.000 0.781 234 K N 2.014 122.442 120.400 0.047 0.000 3.196 234 K HA -0.242 4.078 4.320 0.000 0.000 0.261 234 K C -0.554 176.241 176.600 0.324 0.000 0.872 234 K CA 0.758 57.096 56.287 0.086 0.000 0.645 234 K CB -2.057 30.401 32.500 -0.070 0.000 1.433 234 K HN 0.443 nan 8.250 nan 0.000 0.471 235 R N 0.716 121.383 120.500 0.279 0.000 2.679 235 R HA 0.577 4.917 4.340 0.000 0.000 0.269 235 R C 0.357 176.857 176.300 0.334 0.000 1.076 235 R CA -0.052 56.208 56.100 0.268 0.000 1.160 235 R CB 0.198 30.550 30.300 0.087 0.000 1.054 235 R HN 0.436 nan 8.270 nan 0.000 0.507 236 F N -2.419 117.523 119.950 -0.014 0.000 2.744 236 F HA 0.742 5.269 4.527 0.000 0.000 0.311 236 F C -1.968 173.750 175.800 -0.138 0.000 1.144 236 F CA -1.137 56.844 58.000 -0.031 0.000 0.938 236 F CB 1.165 40.190 39.000 0.041 0.000 1.292 236 F HN 0.743 nan 8.300 nan 0.000 0.444 237 A N 1.662 124.359 122.820 -0.205 0.000 2.609 237 A HA 0.904 5.224 4.320 0.000 0.000 0.291 237 A C -1.897 175.537 177.584 -0.250 0.000 1.096 237 A CA -0.662 51.061 52.037 -0.524 0.000 0.684 237 A CB 1.487 20.247 19.000 -0.400 0.000 1.282 237 A HN 1.507 nan 8.150 nan 0.000 0.412 238 F N -1.274 118.542 119.950 -0.224 0.000 2.626 238 F HA 0.790 5.317 4.527 0.000 0.000 0.311 238 F C -0.146 175.552 175.800 -0.171 0.000 1.088 238 F CA -1.142 56.750 58.000 -0.180 0.000 0.949 238 F CB 1.669 40.488 39.000 -0.302 0.000 1.322 238 F HN 0.470 nan 8.300 nan 0.000 0.461 239 R N 0.995 121.640 120.500 0.242 0.000 2.205 239 R HA 0.336 4.676 4.340 0.000 0.000 0.342 239 R C -0.224 176.259 176.300 0.305 0.000 1.058 239 R CA -0.504 55.721 56.100 0.208 0.000 0.904 239 R CB 0.683 31.079 30.300 0.161 0.000 1.089 239 R HN 0.890 nan 8.270 nan 0.000 0.471 240 C N 0.890 120.386 119.300 0.326 0.000 2.476 240 C HA -0.076 4.385 4.460 0.000 0.000 0.278 240 C C 1.376 176.587 174.990 0.369 0.000 1.274 240 C CA 0.475 59.759 59.018 0.443 0.000 1.713 240 C CB -0.935 27.038 27.740 0.389 0.000 2.039 240 C HN 0.734 nan 8.230 nan 0.000 0.484 241 H N 1.177 120.373 119.070 0.209 0.000 2.620 241 H HA 0.388 4.944 4.556 0.000 0.000 0.313 241 H C 0.353 175.758 175.328 0.129 0.000 1.075 241 H CA -0.198 55.936 56.048 0.142 0.000 1.397 241 H CB 0.300 30.142 29.762 0.133 0.000 1.446 241 H HN 0.247 nan 8.280 nan 0.000 0.493 242 R N 6.042 126.226 120.500 -0.525 0.000 2.288 242 R HA 0.126 4.466 4.340 0.000 0.000 0.330 242 R C -0.032 175.811 176.300 -0.761 0.000 1.069 242 R CA -0.527 55.310 56.100 -0.439 0.000 0.941 242 R CB -0.090 30.086 30.300 -0.206 0.000 0.998 242 R HN 0.785 nan 8.270 nan 0.000 0.452 243 L N 2.970 123.968 121.223 -0.375 0.000 2.530 243 L HA 0.172 4.512 4.340 0.000 0.000 0.247 243 L C 0.359 177.210 176.870 -0.030 0.000 1.416 243 L CA -0.306 54.474 54.840 -0.100 0.000 1.202 243 L CB -0.846 41.250 42.059 0.063 0.000 1.415 243 L HN 0.495 nan 8.230 nan 0.000 0.443 244 N N 2.162 120.830 118.700 -0.053 0.000 2.444 244 N HA 0.049 4.790 4.740 0.000 0.000 0.255 244 N C 0.879 176.423 175.510 0.056 0.000 1.255 244 N CA -0.584 52.466 53.050 -0.000 0.000 0.933 244 N CB 1.334 39.816 38.487 -0.009 0.000 1.143 244 N HN 0.572 nan 8.380 nan 0.000 0.453 245 L N -0.026 121.222 121.223 0.042 0.000 2.955 245 L HA 0.155 4.496 4.340 0.000 0.000 0.260 245 L C 0.915 177.822 176.870 0.062 0.000 1.146 245 L CA 0.714 55.583 54.840 0.049 0.000 0.905 245 L CB -1.448 40.630 42.059 0.032 0.000 1.136 245 L HN 0.231 nan 8.230 nan 0.000 0.438 246 K N 1.127 121.579 120.400 0.087 0.000 2.180 246 K HA 0.132 4.453 4.320 0.000 0.000 0.251 246 K C -0.269 176.398 176.600 0.110 0.000 1.014 246 K CA -0.006 56.340 56.287 0.098 0.000 0.913 246 K CB 0.558 33.132 32.500 0.123 0.000 1.008 246 K HN 0.359 nan 8.250 nan 0.000 0.490 247 D N -0.364 120.093 120.400 0.096 0.000 2.437 247 D HA 0.232 4.872 4.640 0.000 0.000 0.259 247 D C -0.078 176.277 176.300 0.091 0.000 1.118 247 D CA -0.167 53.880 54.000 0.079 0.000 1.017 247 D CB 0.535 41.366 40.800 0.052 0.000 1.120 247 D HN 0.581 nan 8.370 nan 0.000 0.541 248 T N 0.306 114.890 114.554 0.049 0.000 0.541 248 T HA -0.286 4.065 4.350 0.000 0.000 0.774 248 T C -0.808 173.886 174.700 -0.010 0.000 0.992 248 T CA 0.686 62.797 62.100 0.018 0.000 4.077 248 T CB -0.840 68.041 68.868 0.022 0.000 2.303 248 T HN 0.921 nan 8.240 nan 0.000 0.398 249 N N 0.257 118.903 118.700 -0.090 0.000 3.321 249 N HA -0.126 4.615 4.740 0.000 0.000 0.291 249 N C 0.517 175.815 175.510 -0.352 0.000 1.861 249 N CA 0.702 53.596 53.050 -0.260 0.000 2.117 249 N CB -0.173 38.094 38.487 -0.367 0.000 0.766 249 N HN 0.498 nan 8.380 nan 0.000 0.602 250 L N -0.501 120.535 121.223 -0.311 0.000 2.446 250 L HA 0.447 4.787 4.340 0.000 0.000 0.219 250 L C 1.231 177.901 176.870 -0.334 0.000 1.116 250 L CA 1.195 55.886 54.840 -0.249 0.000 0.844 250 L CB -1.718 40.233 42.059 -0.179 0.000 0.970 250 L HN 0.707 nan 8.230 nan 0.000 0.457 251 A N -1.284 121.236 122.820 -0.500 0.000 2.479 251 A HA 0.763 5.083 4.320 0.000 0.000 0.296 251 A C -1.708 175.441 177.584 -0.726 0.000 1.121 251 A CA -0.312 51.455 52.037 -0.449 0.000 0.743 251 A CB 1.383 20.217 19.000 -0.276 0.000 1.323 251 A HN 0.147 nan 8.150 nan 0.000 0.415 252 Y N 0.110 120.338 120.300 -0.120 0.000 2.347 252 Y HA 0.310 4.861 4.550 0.000 0.000 0.339 252 Y C -2.686 173.174 175.900 -0.068 0.000 1.152 252 Y CA -1.438 56.563 58.100 -0.165 0.000 1.321 252 Y CB 1.498 39.687 38.460 -0.453 0.000 1.137 252 Y HN 0.475 nan 8.280 nan 0.000 0.486 253 P HA 0.007 nan 4.420 nan 0.000 0.270 253 P C -0.429 176.933 177.300 0.103 0.000 1.227 253 P CA -0.139 63.009 63.100 0.079 0.000 0.788 253 P CB 0.986 32.723 31.700 0.062 0.000 0.926 254 V N 3.185 123.154 119.914 0.092 0.000 2.250 254 V HA 0.094 4.214 4.120 0.000 0.000 0.268 254 V C 1.175 177.316 176.094 0.078 0.000 1.043 254 V CA -0.208 62.151 62.300 0.098 0.000 0.814 254 V CB 0.057 31.938 31.823 0.095 0.000 1.072 254 V HN 0.516 nan 8.190 nan 0.000 0.451 255 N N 1.873 120.623 118.700 0.082 0.000 2.061 255 N HA -0.111 4.629 4.740 0.000 0.000 0.193 255 N C 0.871 176.424 175.510 0.071 0.000 1.030 255 N CA 1.349 54.450 53.050 0.085 0.000 0.856 255 N CB 0.197 38.732 38.487 0.081 0.000 1.023 255 N HN 0.555 nan 8.380 nan 0.000 0.424 256 S N -0.492 115.239 115.700 0.051 0.000 2.540 256 S HA 0.649 5.119 4.470 0.000 0.000 0.275 256 S C -1.144 173.476 174.600 0.034 0.000 1.123 256 S CA -0.912 57.310 58.200 0.036 0.000 0.907 256 S CB 1.005 64.213 63.200 0.014 0.000 1.081 256 S HN 0.203 nan 8.310 nan 0.000 0.476 257 I N 0.800 121.376 120.570 0.012 0.000 2.608 257 I HA 0.943 5.114 4.170 0.000 0.000 0.295 257 I C -0.882 175.200 176.117 -0.058 0.000 1.049 257 I CA -0.725 60.570 61.300 -0.009 0.000 1.063 257 I CB 2.100 40.065 38.000 -0.059 0.000 1.248 257 I HN 0.561 nan 8.210 nan 0.000 0.424 258 E N 3.816 123.991 120.200 -0.042 0.000 2.383 258 E HA 0.602 4.952 4.350 0.000 0.000 0.275 258 E C -2.116 174.495 176.600 0.019 0.000 0.918 258 E CA -0.530 55.858 56.400 -0.020 0.000 0.764 258 E CB 2.126 31.855 29.700 0.049 0.000 1.252 258 E HN 0.549 nan 8.360 nan 0.000 0.449 259 F N 1.515 121.623 119.950 0.265 0.000 2.421 259 F HA 0.387 4.914 4.527 0.001 0.000 0.337 259 F C 0.454 176.451 175.800 0.327 0.000 1.105 259 F CA -0.807 57.381 58.000 0.313 0.000 1.049 259 F CB 1.901 41.033 39.000 0.219 0.000 1.139 259 F HN 0.398 nan 8.300 nan 0.000 0.479 260 S N 2.762 118.854 115.700 0.654 0.000 2.523 260 S HA 0.290 4.760 4.470 0.000 0.000 0.275 260 S C -2.252 172.521 174.600 0.289 0.000 1.281 260 S CA -1.226 57.277 58.200 0.505 0.000 1.050 260 S CB 1.521 65.159 63.200 0.729 0.000 0.937 260 S HN 0.339 nan 8.310 nan 0.000 0.492 261 P HA -0.085 nan 4.420 nan 0.000 0.216 261 P C 1.518 178.842 177.300 0.039 0.000 1.153 261 P CA 0.995 64.164 63.100 0.116 0.000 0.848 261 P CB 0.135 31.899 31.700 0.108 0.000 0.787 262 R N -0.814 119.672 120.500 -0.024 0.000 2.187 262 R HA -0.151 4.189 4.340 0.000 0.000 0.215 262 R C 2.365 178.585 176.300 -0.133 0.000 1.106 262 R CA 1.559 57.571 56.100 -0.147 0.000 0.869 262 R CB -1.509 28.560 30.300 -0.386 0.000 0.789 262 R HN 0.317 nan 8.270 nan 0.000 0.447 263 H N 0.808 119.721 119.070 -0.262 0.000 2.495 263 H HA 0.062 4.619 4.556 0.000 0.000 0.287 263 H C 0.365 175.315 175.328 -0.630 0.000 1.033 263 H CA 0.629 56.291 56.048 -0.643 0.000 1.307 263 H CB 0.170 29.095 29.762 -1.395 0.000 1.401 263 H HN 0.155 nan 8.280 nan 0.000 0.555 264 K N -0.579 119.726 120.400 -0.158 0.000 3.218 264 K HA -0.145 4.175 4.320 0.000 0.000 0.276 264 K C -0.602 176.152 176.600 0.257 0.000 1.173 264 K CA 0.324 56.641 56.287 0.050 0.000 0.812 264 K CB -2.427 30.075 32.500 0.003 0.000 1.275 264 K HN 0.279 nan 8.250 nan 0.000 0.504 265 F N -0.248 119.931 119.950 0.382 0.000 2.408 265 F HA 0.507 5.034 4.527 0.000 0.000 0.325 265 F C 1.168 177.172 175.800 0.341 0.000 1.082 265 F CA -1.642 56.517 58.000 0.266 0.000 1.032 265 F CB 0.863 39.867 39.000 0.007 0.000 1.259 265 F HN -0.044 nan 8.300 nan 0.000 0.503 266 L N 2.052 123.550 121.223 0.458 0.000 2.282 266 L HA 0.406 4.746 4.340 0.000 0.000 0.288 266 L C -1.561 175.436 176.870 0.210 0.000 1.033 266 L CA -0.354 54.651 54.840 0.274 0.000 0.807 266 L CB 0.405 42.599 42.059 0.224 0.000 1.209 266 L HN 0.340 nan 8.230 nan 0.000 0.423 267 Y N 2.415 122.883 120.300 0.279 0.000 2.331 267 Y HA 0.548 5.098 4.550 0.000 0.000 0.338 267 Y C 0.455 176.487 175.900 0.220 0.000 0.992 267 Y CA -0.659 57.614 58.100 0.288 0.000 1.121 267 Y CB 1.853 40.437 38.460 0.207 0.000 1.184 267 Y HN 0.640 nan 8.280 nan 0.000 0.469 268 T N -0.223 114.594 114.554 0.438 0.000 2.794 268 T HA 0.783 5.133 4.350 0.000 0.000 0.280 268 T C -0.211 174.625 174.700 0.227 0.000 0.987 268 T CA -1.041 61.248 62.100 0.316 0.000 0.993 268 T CB 1.493 70.606 68.868 0.409 0.000 0.939 268 T HN 0.768 nan 8.240 nan 0.000 0.449 269 A N 2.838 125.735 122.820 0.129 0.000 2.391 269 A HA 0.686 5.006 4.320 0.000 0.000 0.316 269 A C 0.808 178.441 177.584 0.082 0.000 1.381 269 A CA -0.551 51.523 52.037 0.061 0.000 0.998 269 A CB -0.539 18.464 19.000 0.005 0.000 1.147 269 A HN 1.213 nan 8.150 nan 0.000 0.545 270 G N 0.675 109.531 108.800 0.094 0.000 2.400 270 G HA2 0.424 4.384 3.960 0.000 0.000 0.301 270 G HA3 0.424 4.384 3.960 0.000 0.000 0.301 270 G C 0.663 175.598 174.900 0.059 0.000 1.154 270 G CA -0.158 45.003 45.100 0.102 0.000 0.852 270 G HN 0.570 nan 8.290 nan 0.000 0.511 271 S N 0.229 115.970 115.700 0.069 0.000 2.527 271 S HA -0.059 4.411 4.470 0.000 0.000 0.222 271 S C 1.832 176.448 174.600 0.027 0.000 0.985 271 S CA 0.737 58.980 58.200 0.073 0.000 0.921 271 S CB 0.035 63.307 63.200 0.121 0.000 0.772 271 S HN 0.830 nan 8.310 nan 0.000 0.529 272 D N 1.625 121.983 120.400 -0.069 0.000 2.378 272 D HA 0.055 4.695 4.640 0.000 0.000 0.227 272 D C 0.955 177.209 176.300 -0.078 0.000 1.012 272 D CA 0.571 54.420 54.000 -0.251 0.000 0.905 272 D CB -0.786 39.829 40.800 -0.307 0.000 0.895 272 D HN 0.306 nan 8.370 nan 0.000 0.532 273 G N 0.619 109.414 108.800 -0.008 0.000 2.422 273 G HA2 -0.192 3.768 3.960 0.000 0.000 0.290 273 G HA3 -0.192 3.768 3.960 0.000 0.000 0.290 273 G C -0.229 174.713 174.900 0.070 0.000 1.059 273 G CA 0.218 45.332 45.100 0.023 0.000 1.242 273 G HN 0.494 nan 8.290 nan 0.000 0.520 274 I N 0.462 121.086 120.570 0.090 0.000 2.743 274 I HA 0.231 4.401 4.170 0.000 0.000 0.284 274 I C -0.130 176.090 176.117 0.173 0.000 1.596 274 I CA -0.951 60.444 61.300 0.158 0.000 1.066 274 I CB 1.459 39.539 38.000 0.134 0.000 1.473 274 I HN 0.195 nan 8.210 nan 0.000 0.428 275 I N 4.767 125.481 120.570 0.240 0.000 2.437 275 I HA 0.493 4.663 4.170 0.000 0.000 0.298 275 I C -0.041 176.321 176.117 0.410 0.000 0.984 275 I CA -0.296 61.151 61.300 0.246 0.000 1.214 275 I CB 1.855 39.876 38.000 0.034 0.000 1.365 275 I HN 0.400 nan 8.210 nan 0.000 0.469 276 S N 3.709 119.618 115.700 0.348 0.000 2.568 276 S HA 0.439 4.909 4.470 0.000 0.000 0.293 276 S C -1.132 173.507 174.600 0.064 0.000 1.089 276 S CA -0.557 57.726 58.200 0.137 0.000 0.945 276 S CB 2.177 65.386 63.200 0.015 0.000 1.077 276 S HN 0.724 nan 8.310 nan 0.000 0.485 277 C N 3.068 122.154 119.300 -0.356 0.000 2.345 277 C HA 0.828 5.288 4.460 0.000 0.000 0.323 277 C C -1.702 172.814 174.990 -0.790 0.000 1.276 277 C CA -0.693 58.026 59.018 -0.499 0.000 1.543 277 C CB -0.847 26.663 27.740 -0.383 0.000 2.211 277 C HN 0.869 nan 8.230 nan 0.000 0.493 278 W N 4.499 125.619 121.300 -0.300 0.000 2.819 278 W HA 0.436 5.096 4.660 0.000 0.000 0.337 278 W C -0.082 176.331 176.519 -0.175 0.000 1.077 278 W CA -0.581 56.606 57.345 -0.264 0.000 1.226 278 W CB 0.765 30.077 29.460 -0.246 0.000 1.419 278 W HN 0.603 nan 8.180 nan 0.000 0.502 279 N N 3.065 121.776 118.700 0.018 0.000 2.501 279 N HA 0.218 4.958 4.740 0.000 0.000 0.245 279 N C 0.190 175.850 175.510 0.251 0.000 0.974 279 N CA -0.142 52.949 53.050 0.068 0.000 0.941 279 N CB 0.960 39.366 38.487 -0.136 0.000 1.122 279 N HN 0.627 nan 8.380 nan 0.000 0.507 280 L N 2.319 123.776 121.223 0.390 0.000 2.552 280 L HA -0.015 4.325 4.340 0.000 0.000 0.227 280 L C 1.475 178.536 176.870 0.319 0.000 1.146 280 L CA 0.460 55.595 54.840 0.491 0.000 0.858 280 L CB 0.049 42.463 42.059 0.591 0.000 0.969 280 L HN 0.442 nan 8.230 nan 0.000 0.451 281 Q N -0.747 119.182 119.800 0.216 0.000 2.123 281 Q HA -0.101 4.239 4.340 0.000 0.000 0.196 281 Q C 2.319 178.336 176.000 0.028 0.000 0.958 281 Q CA 1.645 57.521 55.803 0.121 0.000 0.841 281 Q CB -0.183 28.628 28.738 0.123 0.000 0.915 281 Q HN 0.192 nan 8.270 nan 0.000 0.455 282 T N -0.795 113.778 114.554 0.032 0.000 3.057 282 T HA 0.072 4.422 4.350 0.000 0.000 0.254 282 T C -0.238 174.436 174.700 -0.044 0.000 1.094 282 T CA -0.019 62.071 62.100 -0.017 0.000 1.088 282 T CB -0.039 68.820 68.868 -0.015 0.000 0.934 282 T HN 0.284 nan 8.240 nan 0.000 0.497 283 R N 0.977 121.478 120.500 0.001 0.000 3.246 283 R HA -0.101 4.240 4.340 0.000 0.000 0.260 283 R C -1.033 175.332 176.300 0.108 0.000 1.034 283 R CA 0.483 56.605 56.100 0.038 0.000 0.691 283 R CB -1.920 28.215 30.300 -0.275 0.000 1.186 283 R HN 0.436 nan 8.270 nan 0.000 0.416 284 K N 0.547 121.011 120.400 0.106 0.000 2.498 284 K HA 0.291 4.611 4.320 0.000 0.000 0.254 284 K C -0.676 175.889 176.600 -0.059 0.000 0.933 284 K CA -1.104 55.207 56.287 0.041 0.000 0.806 284 K CB 2.389 34.863 32.500 -0.042 0.000 1.301 284 K HN 0.028 nan 8.250 nan 0.000 0.432 285 K N 3.566 123.822 120.400 -0.240 0.000 2.383 285 K HA 0.130 4.450 4.320 0.000 0.000 0.286 285 K C 0.300 176.574 176.600 -0.542 0.000 1.051 285 K CA 0.031 55.866 56.287 -0.753 0.000 0.974 285 K CB 0.408 32.258 32.500 -1.083 0.000 0.968 285 K HN 0.601 nan 8.250 nan 0.000 0.475 286 I N 3.569 123.784 120.570 -0.593 0.000 2.400 286 I HA -0.149 4.021 4.170 0.000 0.000 0.248 286 I C 0.427 176.292 176.117 -0.420 0.000 1.109 286 I CA 0.945 61.949 61.300 -0.493 0.000 1.425 286 I CB -0.013 37.608 38.000 -0.632 0.000 1.094 286 I HN 0.682 nan 8.210 nan 0.000 0.425 287 K N -0.053 120.064 120.400 -0.472 0.000 2.625 287 K HA 0.322 4.642 4.320 0.000 0.000 0.284 287 K C -1.475 174.885 176.600 -0.401 0.000 0.984 287 K CA -0.714 55.328 56.287 -0.409 0.000 0.865 287 K CB 1.199 33.461 32.500 -0.397 0.000 1.468 287 K HN -0.141 nan 8.250 nan 0.000 0.407 288 N N 1.178 119.688 118.700 -0.317 0.000 2.372 288 N HA 0.420 5.160 4.740 0.000 0.000 0.285 288 N C -1.166 174.255 175.510 -0.148 0.000 1.008 288 N CA -0.757 52.199 53.050 -0.157 0.000 0.880 288 N CB 0.808 39.227 38.487 -0.114 0.000 1.239 288 N HN 0.243 nan 8.380 nan 0.000 0.484 289 F N 1.353 121.306 119.950 0.004 0.000 2.368 289 F HA 0.439 4.966 4.527 0.000 0.000 0.308 289 F C 1.202 176.946 175.800 -0.094 0.000 1.198 289 F CA -0.614 57.373 58.000 -0.020 0.000 1.130 289 F CB 0.445 39.491 39.000 0.077 0.000 1.300 289 F HN 0.305 nan 8.300 nan 0.000 0.537 290 A N 0.890 123.696 122.820 -0.023 0.000 2.340 290 A HA 0.315 4.635 4.320 0.000 0.000 0.268 290 A C -0.093 177.353 177.584 -0.231 0.000 1.100 290 A CA -0.718 51.232 52.037 -0.144 0.000 0.803 290 A CB 0.132 19.010 19.000 -0.204 0.000 1.043 290 A HN 0.724 nan 8.150 nan 0.000 0.488 291 K N 0.915 121.259 120.400 -0.094 0.000 2.447 291 K HA 0.158 4.478 4.320 0.000 0.000 0.281 291 K C -0.291 176.247 176.600 -0.103 0.000 1.031 291 K CA 0.190 56.480 56.287 0.005 0.000 1.019 291 K CB 0.040 32.550 32.500 0.017 0.000 0.918 291 K HN 0.607 nan 8.250 nan 0.000 0.476 292 F N 2.157 121.989 119.950 -0.196 0.000 2.219 292 F HA -0.006 4.521 4.527 0.000 0.000 0.294 292 F C 0.857 176.525 175.800 -0.220 0.000 1.086 292 F CA 0.237 58.023 58.000 -0.356 0.000 1.330 292 F CB -0.293 38.253 39.000 -0.756 0.000 1.047 292 F HN 0.652 nan 8.300 nan 0.000 0.495 293 N N -2.595 116.157 118.700 0.086 0.000 3.364 293 N HA 0.149 4.889 4.740 0.000 0.000 0.294 293 N C -0.033 175.514 175.510 0.061 0.000 1.562 293 N CA -0.554 52.541 53.050 0.076 0.000 0.862 293 N CB 0.440 38.995 38.487 0.113 0.000 1.691 293 N HN -0.302 nan 8.380 nan 0.000 0.572 294 E N -0.479 119.755 120.200 0.058 0.000 2.478 294 E HA 0.098 4.448 4.350 0.000 0.000 0.194 294 E C -0.563 176.067 176.600 0.050 0.000 1.045 294 E CA 0.311 56.740 56.400 0.049 0.000 0.868 294 E CB -0.430 29.298 29.700 0.048 0.000 0.885 294 E HN 0.541 nan 8.360 nan 0.000 0.505 295 D N 0.284 120.716 120.400 0.053 0.000 2.312 295 D HA -0.035 4.605 4.640 0.000 0.000 0.244 295 D C 0.093 176.418 176.300 0.041 0.000 1.328 295 D CA 0.349 54.380 54.000 0.053 0.000 0.965 295 D CB 0.378 41.205 40.800 0.045 0.000 1.140 295 D HN -0.220 nan 8.370 nan 0.000 0.523 296 S N -0.483 115.247 115.700 0.050 0.000 2.422 296 S HA 0.280 4.750 4.470 0.000 0.000 0.308 296 S C -0.639 173.957 174.600 -0.007 0.000 1.097 296 S CA -0.932 57.297 58.200 0.049 0.000 1.099 296 S CB 0.293 63.560 63.200 0.112 0.000 0.976 296 S HN 0.205 nan 8.310 nan 0.000 0.471 297 V N 7.616 127.507 119.914 -0.037 0.000 2.399 297 V HA -0.005 4.115 4.120 0.000 0.000 0.245 297 V C 1.527 177.576 176.094 -0.075 0.000 1.089 297 V CA 0.218 62.455 62.300 -0.104 0.000 1.196 297 V CB -0.351 31.393 31.823 -0.133 0.000 1.221 297 V HN 0.874 nan 8.190 nan 0.000 0.482 298 V N 3.133 122.982 119.914 -0.108 0.000 2.407 298 V HA -0.052 4.069 4.120 0.000 0.000 0.248 298 V C 1.165 177.216 176.094 -0.073 0.000 1.055 298 V CA 1.695 63.932 62.300 -0.105 0.000 1.049 298 V CB -0.296 31.338 31.823 -0.315 0.000 0.662 298 V HN 0.738 nan 8.190 nan 0.000 0.455 299 K N -0.698 119.635 120.400 -0.111 0.000 2.555 299 K HA 0.613 4.934 4.320 0.000 0.000 0.279 299 K C -1.383 175.132 176.600 -0.141 0.000 0.986 299 K CA -0.626 55.605 56.287 -0.092 0.000 0.880 299 K CB 3.053 35.502 32.500 -0.085 0.000 1.474 299 K HN 0.236 nan 8.250 nan 0.000 0.433 300 I N -1.569 118.926 120.570 -0.125 0.000 2.680 300 I HA 0.675 4.845 4.170 0.000 0.000 0.291 300 I C -1.156 174.870 176.117 -0.151 0.000 1.244 300 I CA -0.933 60.257 61.300 -0.183 0.000 1.042 300 I CB 2.200 40.088 38.000 -0.186 0.000 1.277 300 I HN 0.487 nan 8.210 nan 0.000 0.423 301 A N 4.875 127.579 122.820 -0.195 0.000 2.342 301 A HA 0.826 5.146 4.320 0.000 0.000 0.323 301 A C -0.916 176.537 177.584 -0.218 0.000 1.125 301 A CA -0.505 51.445 52.037 -0.145 0.000 0.785 301 A CB 1.519 20.456 19.000 -0.105 0.000 1.221 301 A HN 0.860 nan 8.150 nan 0.000 0.463 302 C N 1.203 120.423 119.300 -0.134 0.000 2.351 302 C HA 0.852 5.312 4.460 0.000 0.000 0.326 302 C C 0.746 175.736 174.990 0.001 0.000 1.272 302 C CA -0.269 58.659 59.018 -0.150 0.000 1.650 302 C CB 0.904 28.610 27.740 -0.058 0.000 2.257 302 C HN 0.934 nan 8.230 nan 0.000 0.505 303 S N 0.826 116.549 115.700 0.038 0.000 2.632 303 S HA 0.364 4.834 4.470 0.000 0.000 0.289 303 S C 0.694 175.435 174.600 0.235 0.000 1.115 303 S CA -0.535 57.750 58.200 0.141 0.000 0.889 303 S CB 1.041 64.327 63.200 0.144 0.000 1.116 303 S HN 0.809 nan 8.310 nan 0.000 0.486 304 D N 1.811 122.320 120.400 0.182 0.000 2.350 304 D HA -0.069 4.571 4.640 0.000 0.000 0.216 304 D C 0.771 177.141 176.300 0.116 0.000 0.968 304 D CA 0.956 55.032 54.000 0.127 0.000 0.894 304 D CB -0.208 40.639 40.800 0.077 0.000 0.909 304 D HN 0.552 nan 8.370 nan 0.000 0.520 305 N N -0.488 118.340 118.700 0.213 0.000 2.360 305 N HA 0.182 4.922 4.740 0.000 0.000 0.211 305 N C 0.549 176.258 175.510 0.331 0.000 1.147 305 N CA -0.186 52.994 53.050 0.216 0.000 0.866 305 N CB 1.357 39.977 38.487 0.221 0.000 1.206 305 N HN 0.188 nan 8.380 nan 0.000 0.478 306 I N -1.909 118.836 120.570 0.291 0.000 3.108 306 I HA 0.568 4.738 4.170 0.000 0.000 0.312 306 I C -1.441 174.511 176.117 -0.275 0.000 1.095 306 I CA -1.094 60.235 61.300 0.050 0.000 1.000 306 I CB 2.425 40.234 38.000 -0.318 0.000 1.229 306 I HN -0.220 nan 8.210 nan 0.000 0.454 307 L N 3.674 124.559 121.223 -0.564 0.000 2.404 307 L HA 0.539 4.880 4.340 0.000 0.000 0.272 307 L C -1.473 175.060 176.870 -0.561 0.000 0.980 307 L CA -0.408 53.948 54.840 -0.807 0.000 0.836 307 L CB 1.452 42.818 42.059 -1.155 0.000 1.238 307 L HN 0.957 nan 8.230 nan 0.000 0.408 308 C N 7.118 126.135 119.300 -0.471 0.000 2.251 308 C HA 0.671 5.131 4.460 0.000 0.000 0.323 308 C C -0.142 174.640 174.990 -0.345 0.000 1.241 308 C CA -0.785 57.995 59.018 -0.396 0.000 1.601 308 C CB -0.385 27.147 27.740 -0.347 0.000 2.251 308 C HN 0.721 nan 8.230 nan 0.000 0.488 309 L N 4.734 125.745 121.223 -0.354 0.000 2.334 309 L HA 1.000 5.341 4.340 0.000 0.000 0.273 309 L C -0.173 176.544 176.870 -0.256 0.000 1.013 309 L CA -0.423 54.203 54.840 -0.356 0.000 0.816 309 L CB 1.599 43.320 42.059 -0.563 0.000 1.278 309 L HN 0.629 nan 8.230 nan 0.000 0.431 310 A N 1.405 124.092 122.820 -0.222 0.000 2.311 310 A HA 0.688 5.008 4.320 0.000 0.000 0.306 310 A C -0.078 177.402 177.584 -0.174 0.000 1.189 310 A CA -0.141 51.795 52.037 -0.169 0.000 0.791 310 A CB 0.997 19.902 19.000 -0.158 0.000 1.172 310 A HN 0.848 nan 8.150 nan 0.000 0.481 311 T N 0.709 115.192 114.554 -0.119 0.000 2.788 311 T HA 0.657 5.008 4.350 0.000 0.000 0.296 311 T C 0.130 174.783 174.700 -0.078 0.000 1.009 311 T CA -0.261 61.773 62.100 -0.111 0.000 0.949 311 T CB 0.581 69.393 68.868 -0.092 0.000 0.946 311 T HN 0.432 nan 8.240 nan 0.000 0.453 312 S N 2.723 118.339 115.700 -0.140 0.000 2.718 312 S HA 0.593 5.063 4.470 0.000 0.000 0.292 312 S C -0.658 173.985 174.600 0.072 0.000 1.125 312 S CA -0.839 57.298 58.200 -0.104 0.000 1.013 312 S CB 1.047 63.981 63.200 -0.442 0.000 1.192 312 S HN 0.921 nan 8.310 nan 0.000 0.535 313 D N -0.455 120.079 120.400 0.223 0.000 2.425 313 D HA 0.401 5.041 4.640 0.000 0.000 0.240 313 D C -0.322 176.193 176.300 0.359 0.000 1.080 313 D CA -0.383 53.757 54.000 0.235 0.000 0.836 313 D CB 1.095 41.990 40.800 0.158 0.000 1.125 313 D HN 0.249 nan 8.370 nan 0.000 0.525 314 D N 1.328 121.906 120.400 0.297 0.000 2.265 314 D HA -0.122 4.518 4.640 0.000 0.000 0.208 314 D C 1.511 177.813 176.300 0.004 0.000 0.977 314 D CA 1.081 55.182 54.000 0.168 0.000 0.871 314 D CB 0.293 41.169 40.800 0.126 0.000 0.925 314 D HN 0.460 nan 8.370 nan 0.000 0.485 315 T N -0.041 114.542 114.554 0.048 0.000 2.802 315 T HA -0.245 4.105 4.350 0.000 0.000 0.269 315 T C 1.547 176.225 174.700 -0.037 0.000 1.062 315 T CA 0.662 62.764 62.100 0.003 0.000 1.133 315 T CB -0.452 68.439 68.868 0.038 0.000 0.852 315 T HN 0.265 nan 8.240 nan 0.000 0.485 316 F N 2.326 122.167 119.950 -0.183 0.000 2.307 316 F HA -0.089 4.439 4.527 0.000 0.000 0.301 316 F C 1.708 177.282 175.800 -0.377 0.000 1.076 316 F CA 0.909 58.748 58.000 -0.268 0.000 1.383 316 F CB -0.083 38.718 39.000 -0.332 0.000 1.055 316 F HN 0.163 nan 8.300 nan 0.000 0.526 317 K N -2.601 117.489 120.400 -0.516 0.000 2.511 317 K HA 0.193 4.513 4.320 0.000 0.000 0.209 317 K C 1.600 178.008 176.600 -0.320 0.000 1.301 317 K CA 0.679 56.631 56.287 -0.559 0.000 0.967 317 K CB 0.032 32.196 32.500 -0.560 0.000 1.109 317 K HN -0.025 nan 8.250 nan 0.000 0.561 318 T N 1.408 115.830 114.554 -0.220 0.000 2.896 318 T HA -0.030 4.320 4.350 0.000 0.000 0.263 318 T C 0.691 175.314 174.700 -0.129 0.000 1.050 318 T CA 0.772 62.786 62.100 -0.142 0.000 1.140 318 T CB -0.112 68.706 68.868 -0.083 0.000 0.877 318 T HN 0.174 nan 8.240 nan 0.000 0.457 319 N N 1.083 119.703 118.700 -0.133 0.000 2.487 319 N HA 0.443 5.183 4.740 0.000 0.000 0.292 319 N C -1.280 174.152 175.510 -0.130 0.000 1.108 319 N CA -0.238 52.748 53.050 -0.107 0.000 0.956 319 N CB 1.460 39.905 38.487 -0.071 0.000 1.176 319 N HN 0.127 nan 8.380 nan 0.000 0.484 320 A N 2.294 125.053 122.820 -0.101 0.000 2.786 320 A HA 0.624 4.944 4.320 0.000 0.000 0.346 320 A C 0.369 177.911 177.584 -0.071 0.000 1.265 320 A CA -0.654 51.324 52.037 -0.098 0.000 0.858 320 A CB -0.303 18.643 19.000 -0.089 0.000 1.118 320 A HN 0.783 nan 8.150 nan 0.000 0.482 326 I N 3.163 123.741 120.570 0.013 0.000 2.581 326 I HA 0.510 4.680 4.170 0.000 0.000 0.285 326 I C 0.417 176.549 176.117 0.025 0.000 1.129 326 I CA -0.142 61.169 61.300 0.019 0.000 1.397 326 I CB -0.616 37.396 38.000 0.019 0.000 1.399 326 I HN 0.480 nan 8.210 nan 0.000 0.537 327 E N 5.511 125.728 120.200 0.029 0.000 2.438 327 E HA 0.194 4.544 4.350 0.000 0.000 0.261 327 E C -0.579 176.047 176.600 0.044 0.000 1.103 327 E CA -0.137 56.284 56.400 0.035 0.000 0.959 327 E CB 0.651 30.371 29.700 0.034 0.000 0.958 327 E HN 0.587 nan 8.360 nan 0.000 0.447 328 L N 3.176 124.432 121.223 0.054 0.000 2.350 328 L HA 0.255 4.595 4.340 0.000 0.000 0.275 328 L C 0.372 177.279 176.870 0.062 0.000 1.099 328 L CA -0.266 54.614 54.840 0.068 0.000 0.808 328 L CB 0.820 42.933 42.059 0.090 0.000 1.149 328 L HN 0.560 nan 8.230 nan 0.000 0.442 329 N N 1.438 120.178 118.700 0.067 0.000 2.444 329 N HA 0.325 5.065 4.740 0.000 0.000 0.271 329 N C -0.203 175.343 175.510 0.060 0.000 1.069 329 N CA -0.538 52.548 53.050 0.060 0.000 0.965 329 N CB 1.496 40.021 38.487 0.063 0.000 1.092 329 N HN 0.697 nan 8.380 nan 0.000 0.476 330 A N 2.041 124.889 122.820 0.046 0.000 2.498 330 A HA 0.103 4.424 4.320 0.000 0.000 0.239 330 A C 0.645 178.247 177.584 0.030 0.000 1.068 330 A CA -0.345 51.713 52.037 0.034 0.000 0.766 330 A CB 0.100 19.115 19.000 0.026 0.000 1.003 330 A HN 0.693 nan 8.150 nan 0.000 0.497 331 S N 2.105 117.812 115.700 0.012 0.000 2.576 331 S HA 0.499 4.969 4.470 0.000 0.000 0.276 331 S C 0.197 174.785 174.600 -0.019 0.000 1.339 331 S CA -0.174 58.019 58.200 -0.012 0.000 1.039 331 S CB 0.650 63.811 63.200 -0.064 0.000 0.902 331 S HN 0.754 nan 8.310 nan 0.000 0.516 332 S N 1.478 117.175 115.700 -0.005 0.000 2.621 332 S HA 0.660 5.130 4.470 0.000 0.000 0.302 332 S C -0.479 174.062 174.600 -0.098 0.000 1.093 332 S CA -0.854 57.323 58.200 -0.038 0.000 1.017 332 S CB 0.754 64.037 63.200 0.139 0.000 1.077 332 S HN 0.724 nan 8.310 nan 0.000 0.517 333 I N 2.365 122.752 120.570 -0.305 0.000 2.439 333 I HA 0.413 4.583 4.170 0.000 0.000 0.285 333 I C -1.512 174.314 176.117 -0.484 0.000 1.021 333 I CA -0.531 60.586 61.300 -0.304 0.000 1.091 333 I CB 1.160 38.957 38.000 -0.339 0.000 1.242 333 I HN 0.560 nan 8.210 nan 0.000 0.439 334 Y N 5.862 126.005 120.300 -0.261 0.000 2.587 334 Y HA 0.662 5.213 4.550 0.000 0.000 0.337 334 Y C -0.030 175.670 175.900 -0.333 0.000 1.065 334 Y CA -1.050 56.918 58.100 -0.221 0.000 1.126 334 Y CB 1.896 40.295 38.460 -0.102 0.000 1.279 334 Y HN 0.276 nan 8.280 nan 0.000 0.489 335 I N 3.156 123.602 120.570 -0.208 0.000 2.503 335 I HA 0.311 4.481 4.170 0.000 0.000 0.282 335 I C -1.150 174.643 176.117 -0.540 0.000 1.059 335 I CA -0.349 60.629 61.300 -0.538 0.000 1.081 335 I CB 1.130 38.599 38.000 -0.886 0.000 1.210 335 I HN 0.403 nan 8.210 nan 0.000 0.450 336 I N 6.055 126.409 120.570 -0.361 0.000 2.347 336 I HA 0.164 4.335 4.170 0.000 0.000 0.294 336 I C -0.396 175.650 176.117 -0.119 0.000 1.090 336 I CA -0.150 61.072 61.300 -0.130 0.000 1.314 336 I CB -0.017 37.976 38.000 -0.012 0.000 1.423 336 I HN 0.309 nan 8.210 nan 0.000 0.503 337 F N 4.754 124.760 119.950 0.093 0.000 2.438 337 F HA 0.132 4.659 4.527 0.000 0.000 0.356 337 F C 0.972 176.863 175.800 0.152 0.000 1.099 337 F CA -0.124 57.938 58.000 0.103 0.000 1.185 337 F CB 0.126 39.169 39.000 0.072 0.000 1.115 337 F HN 0.469 nan 8.300 nan 0.000 0.526 338 D N 2.271 122.879 120.400 0.347 0.000 2.746 338 D HA -0.277 4.363 4.640 0.000 0.000 0.241 338 D C 0.719 177.132 176.300 0.188 0.000 1.140 338 D CA 0.783 54.895 54.000 0.187 0.000 0.707 338 D CB -1.076 39.813 40.800 0.149 0.000 1.034 338 D HN 0.704 nan 8.370 nan 0.000 0.423 339 Y N -0.168 120.214 120.300 0.137 0.000 2.352 339 Y HA 0.015 4.565 4.550 0.000 0.000 0.292 339 Y C 1.183 177.232 175.900 0.249 0.000 1.136 339 Y CA 0.949 59.176 58.100 0.212 0.000 1.227 339 Y CB -0.070 38.499 38.460 0.181 0.000 0.991 339 Y HN 0.283 nan 8.280 nan 0.000 0.545 340 E N 0.000 120.013 120.200 -0.311 0.000 2.725 340 E HA 0.000 4.350 4.350 0.000 0.000 0.291 340 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 340 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440