REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ppj_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K 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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 D N 0.789 121.186 120.400 -0.005 0.000 2.355 2 D HA 0.185 4.824 4.640 -0.001 0.000 0.218 2 D C 0.669 176.948 176.300 -0.035 0.000 1.004 2 D CA 0.286 54.273 54.000 -0.022 0.000 0.880 2 D CB -0.253 40.538 40.800 -0.015 0.000 0.911 2 D HN 0.459 nan 8.370 nan 0.000 0.528 3 L N 1.256 122.462 121.223 -0.030 0.000 2.483 3 L HA 0.109 4.448 4.340 -0.001 0.000 0.276 3 L C 0.622 177.442 176.870 -0.083 0.000 1.213 3 L CA 0.496 55.307 54.840 -0.047 0.000 0.843 3 L CB 0.340 42.382 42.059 -0.028 0.000 1.107 3 L HN -0.180 nan 8.230 nan 0.000 0.487 4 E N 2.123 122.244 120.200 -0.131 0.000 2.277 4 E HA 0.621 4.971 4.350 -0.001 0.000 0.266 4 E C -1.320 175.108 176.600 -0.286 0.000 0.901 4 E CA -0.857 55.415 56.400 -0.214 0.000 0.782 4 E CB 2.799 32.327 29.700 -0.287 0.000 1.228 4 E HN 0.213 nan 8.360 nan 0.000 0.424 5 L N 1.950 122.999 121.223 -0.290 0.000 2.446 5 L HA 0.344 4.684 4.340 -0.001 0.000 0.268 5 L C -1.606 175.220 176.870 -0.073 0.000 0.975 5 L CA -0.204 54.486 54.840 -0.250 0.000 0.848 5 L CB 0.988 42.834 42.059 -0.355 0.000 1.225 5 L HN 0.599 nan 8.230 nan 0.000 0.410 6 H N 4.974 124.135 119.070 0.150 0.000 2.487 6 H HA 0.491 5.047 4.556 -0.001 0.000 0.333 6 H C -2.081 173.481 175.328 0.390 0.000 1.114 6 H CA -1.732 54.460 56.048 0.240 0.000 1.310 6 H CB 0.877 30.719 29.762 0.134 0.000 1.462 6 H HN 0.506 nan 8.280 nan 0.000 0.516 7 P HA 0.058 nan 4.420 nan 0.000 0.271 7 P C -2.508 174.965 177.300 0.289 0.000 1.218 7 P CA -1.216 62.128 63.100 0.406 0.000 0.780 7 P CB 0.793 32.684 31.700 0.318 0.000 0.901 8 P HA 0.162 nan 4.420 nan 0.000 0.279 8 P C -0.519 176.778 177.300 -0.004 0.000 1.276 8 P CA -0.426 62.695 63.100 0.035 0.000 0.801 8 P CB 0.617 32.253 31.700 -0.107 0.000 1.127 9 S N 0.100 115.752 115.700 -0.080 0.000 2.410 9 S HA 0.321 4.791 4.470 -0.001 0.000 0.304 9 S C -0.479 174.005 174.600 -0.195 0.000 1.095 9 S CA -0.144 58.050 58.200 -0.011 0.000 1.089 9 S CB -0.608 62.604 63.200 0.020 0.000 0.968 9 S HN 0.217 nan 8.310 nan 0.000 0.480 10 Y N 3.975 124.228 120.300 -0.079 0.000 2.301 10 Y HA 0.300 4.850 4.550 -0.001 0.000 0.325 10 Y C -1.601 174.006 175.900 -0.489 0.000 1.203 10 Y CA -2.085 55.752 58.100 -0.438 0.000 1.255 10 Y CB 0.598 38.495 38.460 -0.937 0.000 1.232 10 Y HN 0.448 nan 8.280 nan 0.000 0.501 11 P HA -0.019 nan 4.420 nan 0.000 0.226 11 P C -1.174 175.969 177.300 -0.262 0.000 1.783 11 P CA -0.275 62.696 63.100 -0.215 0.000 0.980 11 P CB -0.650 30.957 31.700 -0.155 0.000 1.967 12 W N 1.306 122.509 121.300 -0.162 0.000 2.293 12 W HA -0.025 4.635 4.660 -0.001 0.000 0.342 12 W C 1.974 178.348 176.519 -0.241 0.000 1.274 12 W CA 0.286 57.452 57.345 -0.298 0.000 1.290 12 W CB -0.316 28.735 29.460 -0.682 0.000 1.176 12 W HN 0.250 nan 8.180 nan 0.000 0.570 13 S N 0.519 116.269 115.700 0.084 0.000 2.474 13 S HA -0.239 4.231 4.470 -0.001 0.000 0.235 13 S C 1.227 175.923 174.600 0.160 0.000 0.997 13 S CA 1.411 59.674 58.200 0.104 0.000 0.949 13 S CB -0.679 62.598 63.200 0.128 0.000 0.766 13 S HN 0.707 nan 8.310 nan 0.000 0.517 14 H N -0.280 118.907 119.070 0.195 0.000 2.520 14 H HA 0.417 4.972 4.556 -0.001 0.000 0.284 14 H C 1.785 177.244 175.328 0.218 0.000 1.037 14 H CA -0.159 56.001 56.048 0.187 0.000 1.168 14 H CB -0.248 29.553 29.762 0.065 0.000 1.497 14 H HN 0.393 nan 8.280 nan 0.000 0.547 15 R N 1.615 122.135 120.500 0.033 0.000 2.075 15 R HA 0.001 4.341 4.340 -0.001 0.000 0.232 15 R C 1.120 177.482 176.300 0.103 0.000 1.126 15 R CA 0.862 57.007 56.100 0.075 0.000 0.963 15 R CB -0.305 30.042 30.300 0.079 0.000 0.858 15 R HN 0.337 nan 8.270 nan 0.000 0.435 16 G N 0.356 109.212 108.800 0.093 0.000 2.559 16 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.235 16 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.235 16 G C 0.767 175.712 174.900 0.075 0.000 1.266 16 G CA -0.507 44.637 45.100 0.074 0.000 0.847 16 G HN 0.218 nan 8.290 nan 0.000 0.583 17 L N 0.628 121.878 121.223 0.046 0.000 2.081 17 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 17 L C 2.163 179.045 176.870 0.021 0.000 1.080 17 L CA 1.238 56.093 54.840 0.025 0.000 0.754 17 L CB -0.212 41.855 42.059 0.012 0.000 0.893 17 L HN 0.468 nan 8.230 nan 0.000 0.433 18 L N -1.577 119.667 121.223 0.036 0.000 2.769 18 L HA 0.154 4.494 4.340 -0.001 0.000 0.240 18 L C 0.442 177.355 176.870 0.071 0.000 1.163 18 L CA -0.260 54.603 54.840 0.038 0.000 0.962 18 L CB 0.416 42.493 42.059 0.031 0.000 1.258 18 L HN -0.025 nan 8.230 nan 0.000 0.513 19 S N 0.746 116.508 115.700 0.103 0.000 2.439 19 S HA 0.274 4.744 4.470 -0.001 0.000 0.282 19 S C 0.562 175.319 174.600 0.262 0.000 1.170 19 S CA -0.494 57.800 58.200 0.156 0.000 1.054 19 S CB 1.171 64.463 63.200 0.154 0.000 0.956 19 S HN 0.392 nan 8.310 nan 0.000 0.490 20 S N 4.012 119.860 115.700 0.247 0.000 2.655 20 S HA 0.534 5.004 4.470 -0.001 0.000 0.265 20 S C 0.139 174.924 174.600 0.309 0.000 1.240 20 S CA -0.862 57.536 58.200 0.331 0.000 0.986 20 S CB 0.117 63.464 63.200 0.246 0.000 0.985 20 S HN 0.540 nan 8.310 nan 0.000 0.562 21 L N 0.981 122.326 121.223 0.203 0.000 2.453 21 L HA 0.300 4.640 4.340 -0.001 0.000 0.261 21 L C 0.525 177.465 176.870 0.117 0.000 1.179 21 L CA -0.343 54.479 54.840 -0.029 0.000 0.813 21 L CB 0.332 42.189 42.059 -0.337 0.000 1.110 21 L HN 0.731 nan 8.230 nan 0.000 0.466 22 D N 0.314 120.757 120.400 0.071 0.000 2.380 22 D HA 0.052 4.692 4.640 -0.001 0.000 0.230 22 D C 1.013 177.324 176.300 0.019 0.000 1.154 22 D CA -0.051 54.009 54.000 0.100 0.000 0.859 22 D CB 0.552 41.407 40.800 0.091 0.000 1.045 22 D HN 0.442 nan 8.370 nan 0.000 0.495 23 H N 1.977 121.015 119.070 -0.054 0.000 2.491 23 H HA -0.065 4.491 4.556 -0.001 0.000 0.290 23 H C 1.123 176.370 175.328 -0.135 0.000 1.050 23 H CA 1.025 57.006 56.048 -0.112 0.000 1.309 23 H CB 0.539 30.227 29.762 -0.125 0.000 1.392 23 H HN 0.393 nan 8.280 nan 0.000 0.554 24 T N -0.416 114.132 114.554 -0.010 0.000 2.857 24 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 24 T C 2.248 176.885 174.700 -0.106 0.000 1.048 24 T CA 1.172 63.225 62.100 -0.078 0.000 1.139 24 T CB -0.105 68.724 68.868 -0.064 0.000 0.874 24 T HN 0.249 nan 8.240 nan 0.000 0.455 25 S N 0.512 116.170 115.700 -0.070 0.000 2.406 25 S HA 0.040 4.509 4.470 -0.001 0.000 0.228 25 S C 1.995 176.574 174.600 -0.035 0.000 1.020 25 S CA 0.503 58.667 58.200 -0.060 0.000 0.965 25 S CB -0.432 62.775 63.200 0.012 0.000 0.798 25 S HN 0.439 nan 8.310 nan 0.000 0.488 26 I N 0.938 121.466 120.570 -0.070 0.000 2.252 26 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 26 I C 2.797 178.922 176.117 0.015 0.000 1.102 26 I CA 1.172 62.456 61.300 -0.027 0.000 1.385 26 I CB -0.352 37.482 38.000 -0.277 0.000 1.064 26 I HN 0.285 nan 8.210 nan 0.000 0.414 27 R N 1.061 121.492 120.500 -0.116 0.000 2.083 27 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 27 R C 2.507 178.815 176.300 0.014 0.000 1.137 27 R CA 1.593 57.603 56.100 -0.151 0.000 0.951 27 R CB -0.107 29.993 30.300 -0.335 0.000 0.851 27 R HN 0.264 nan 8.270 nan 0.000 0.434 28 R N -0.848 119.603 120.500 -0.081 0.000 2.075 28 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 28 R C 2.344 178.673 176.300 0.049 0.000 1.126 28 R CA 1.273 57.292 56.100 -0.136 0.000 0.963 28 R CB -0.473 29.434 30.300 -0.654 0.000 0.858 28 R HN 0.398 nan 8.270 nan 0.000 0.435 29 G N 0.691 109.520 108.800 0.049 0.000 2.442 29 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.219 29 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.219 29 G C 1.221 176.001 174.900 -0.201 0.000 1.141 29 G CA 0.444 45.610 45.100 0.109 0.000 0.763 29 G HN 0.313 nan 8.290 nan 0.000 0.554 30 F N 1.365 121.013 119.950 -0.503 0.000 2.171 30 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 30 F C 2.811 178.418 175.800 -0.323 0.000 1.090 30 F CA 1.849 59.330 58.000 -0.866 0.000 1.293 30 F CB -0.264 38.525 39.000 -0.351 0.000 1.013 30 F HN 0.218 nan 8.300 nan 0.000 0.486 31 Q N -0.179 119.479 119.800 -0.237 0.000 2.124 31 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 31 Q C 2.315 178.157 176.000 -0.265 0.000 0.977 31 Q CA 1.902 57.572 55.803 -0.222 0.000 0.850 31 Q CB -0.363 28.461 28.738 0.144 0.000 0.901 31 Q HN 0.383 nan 8.270 nan 0.000 0.429 32 V N 0.026 119.870 119.914 -0.117 0.000 2.307 32 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 32 V C 1.903 177.874 176.094 -0.204 0.000 1.045 32 V CA 1.920 64.155 62.300 -0.108 0.000 1.024 32 V CB -0.703 31.147 31.823 0.045 0.000 0.651 32 V HN 0.396 nan 8.190 nan 0.000 0.449 33 Y N 1.462 121.555 120.300 -0.346 0.000 2.145 33 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 33 Y C 2.646 178.314 175.900 -0.386 0.000 1.145 33 Y CA 2.329 60.252 58.100 -0.297 0.000 1.148 33 Y CB -0.347 37.940 38.460 -0.289 0.000 0.981 33 Y HN 0.176 nan 8.280 nan 0.000 0.507 34 K N -0.050 119.853 120.400 -0.828 0.000 2.009 34 K HA -0.263 4.057 4.320 -0.001 0.000 0.210 34 K C 2.065 178.331 176.600 -0.556 0.000 1.049 34 K CA 2.302 58.100 56.287 -0.814 0.000 0.929 34 K CB -0.257 31.686 32.500 -0.930 0.000 0.714 34 K HN 0.507 nan 8.250 nan 0.000 0.440 35 Q N -0.522 119.019 119.800 -0.432 0.000 2.269 35 Q HA -0.027 4.313 4.340 -0.001 0.000 0.201 35 Q C 1.787 177.619 176.000 -0.278 0.000 0.946 35 Q CA 0.850 56.468 55.803 -0.308 0.000 0.877 35 Q CB 0.646 29.231 28.738 -0.255 0.000 0.963 35 Q HN 0.179 nan 8.270 nan 0.000 0.472 36 V N -1.349 118.387 119.914 -0.297 0.000 2.939 36 V HA -0.115 4.005 4.120 -0.001 0.000 0.228 36 V C 2.026 178.000 176.094 -0.200 0.000 1.162 36 V CA 0.645 62.809 62.300 -0.226 0.000 1.222 36 V CB -0.315 31.388 31.823 -0.200 0.000 1.053 36 V HN 0.351 nan 8.190 nan 0.000 0.504 37 C N 1.719 120.901 119.300 -0.197 0.000 2.440 37 C HA -0.093 4.366 4.460 -0.001 0.000 0.278 37 C C 3.186 178.079 174.990 -0.163 0.000 1.295 37 C CA 1.102 60.084 59.018 -0.061 0.000 1.738 37 C CB -1.269 26.541 27.740 0.117 0.000 1.987 37 C HN 0.738 nan 8.230 nan 0.000 0.492 38 S N 2.389 117.714 115.700 -0.626 0.000 2.465 38 S HA -0.175 4.295 4.470 -0.001 0.000 0.241 38 S C 1.740 176.182 174.600 -0.263 0.000 1.000 38 S CA 1.659 59.520 58.200 -0.565 0.000 0.964 38 S CB -0.829 61.871 63.200 -0.834 0.000 0.763 38 S HN 0.802 nan 8.310 nan 0.000 0.512 39 S N -0.151 115.415 115.700 -0.224 0.000 2.447 39 S HA -0.014 4.455 4.470 -0.001 0.000 0.233 39 S C 1.632 176.118 174.600 -0.190 0.000 1.006 39 S CA 0.772 58.858 58.200 -0.189 0.000 0.957 39 S CB -0.838 62.279 63.200 -0.138 0.000 0.773 39 S HN 0.709 nan 8.310 nan 0.000 0.507 40 C N -0.268 118.968 119.300 -0.107 0.000 3.095 40 C HA 0.439 4.898 4.460 -0.001 0.000 0.472 40 C C 0.550 175.505 174.990 -0.058 0.000 1.348 40 C CA -0.628 58.355 59.018 -0.058 0.000 2.206 40 C CB -0.546 27.151 27.740 -0.071 0.000 3.088 40 C HN 0.569 nan 8.230 nan 0.000 0.599 41 H N 1.786 120.918 119.070 0.102 0.000 2.458 41 H HA 0.420 4.976 4.556 -0.001 0.000 0.330 41 H C 0.062 175.526 175.328 0.227 0.000 1.111 41 H CA 0.375 56.535 56.048 0.187 0.000 1.245 41 H CB 1.716 31.619 29.762 0.236 0.000 1.456 41 H HN 0.382 nan 8.280 nan 0.000 0.488 42 S N 2.131 118.023 115.700 0.319 0.000 2.693 42 S HA 0.459 4.929 4.470 -0.001 0.000 0.276 42 S C 0.379 175.129 174.600 0.250 0.000 1.192 42 S CA -0.935 57.416 58.200 0.253 0.000 0.994 42 S CB 1.753 65.037 63.200 0.139 0.000 1.012 42 S HN 0.710 nan 8.310 nan 0.000 0.550 43 M N 1.327 121.040 119.600 0.188 0.000 4.012 43 M HA 0.241 4.721 4.480 -0.001 0.000 0.458 43 M C -0.655 175.618 176.300 -0.044 0.000 2.038 43 M CA -0.246 55.086 55.300 0.054 0.000 0.479 43 M CB 0.382 33.009 32.600 0.045 0.000 1.517 43 M HN 0.695 nan 8.290 nan 0.000 0.525 44 D N 0.758 121.028 120.400 -0.217 0.000 2.203 44 D HA -0.186 4.454 4.640 -0.001 0.000 0.199 44 D C 0.564 176.567 176.300 -0.496 0.000 0.997 44 D CA 1.908 55.653 54.000 -0.426 0.000 0.863 44 D CB 0.014 40.386 40.800 -0.712 0.000 0.928 44 D HN 0.587 nan 8.370 nan 0.000 0.458 45 Y N -0.219 120.042 120.300 -0.064 0.000 2.468 45 Y HA 0.222 4.771 4.550 -0.000 0.000 0.268 45 Y C 0.514 176.426 175.900 0.021 0.000 1.177 45 Y CA -0.293 57.777 58.100 -0.050 0.000 1.265 45 Y CB 0.293 38.645 38.460 -0.180 0.000 1.103 45 Y HN -0.291 nan 8.280 nan 0.000 0.522 46 V N 0.409 120.300 119.914 -0.039 0.000 2.513 46 V HA 0.845 4.965 4.120 -0.001 0.000 0.299 46 V C 0.038 175.689 176.094 -0.740 0.000 1.035 46 V CA -1.210 60.896 62.300 -0.324 0.000 0.889 46 V CB 1.298 32.758 31.823 -0.606 0.000 0.988 46 V HN 0.157 nan 8.190 nan 0.000 0.440 47 A N 2.462 124.923 122.820 -0.599 0.000 2.386 47 A HA 0.734 5.054 4.320 -0.001 0.000 0.308 47 A C 0.018 177.306 177.584 -0.494 0.000 1.128 47 A CA -0.486 51.039 52.037 -0.854 0.000 0.789 47 A CB 0.734 19.022 19.000 -1.186 0.000 1.325 47 A HN 0.729 nan 8.150 nan 0.000 0.437 48 Y N 0.678 120.954 120.300 -0.039 0.000 2.256 48 Y HA -0.278 4.272 4.550 -0.001 0.000 0.288 48 Y C 2.658 178.542 175.900 -0.028 0.000 1.155 48 Y CA 2.463 60.635 58.100 0.121 0.000 1.203 48 Y CB -0.272 38.243 38.460 0.092 0.000 0.980 48 Y HN 0.818 nan 8.280 nan 0.000 0.530 49 R N -0.511 119.961 120.500 -0.046 0.000 2.152 49 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 49 R C 1.337 177.620 176.300 -0.027 0.000 1.117 49 R CA 2.038 58.088 56.100 -0.083 0.000 0.981 49 R CB -1.141 29.048 30.300 -0.184 0.000 0.870 49 R HN 0.451 nan 8.270 nan 0.000 0.451 50 H N 0.653 119.750 119.070 0.046 0.000 2.491 50 H HA 0.064 4.620 4.556 -0.001 0.000 0.290 50 H C 1.862 177.353 175.328 0.271 0.000 1.050 50 H CA 1.070 57.219 56.048 0.169 0.000 1.309 50 H CB 0.121 29.978 29.762 0.157 0.000 1.392 50 H HN 0.123 nan 8.280 nan 0.000 0.554 51 L N 0.421 121.795 121.223 0.252 0.000 2.313 51 L HA -0.020 4.320 4.340 -0.001 0.000 0.214 51 L C 0.396 177.306 176.870 0.067 0.000 1.119 51 L CA -0.055 54.828 54.840 0.071 0.000 0.809 51 L CB 0.105 42.174 42.059 0.018 0.000 0.933 51 L HN 0.016 nan 8.230 nan 0.000 0.449 52 V N 1.440 121.413 119.914 0.097 0.000 2.493 52 V HA 0.166 4.285 4.120 -0.001 0.000 0.292 52 V C 1.370 177.502 176.094 0.063 0.000 1.016 52 V CA 1.016 63.361 62.300 0.075 0.000 1.097 52 V CB 0.089 31.949 31.823 0.061 0.000 0.947 52 V HN 0.636 nan 8.190 nan 0.000 0.479 53 G N 3.626 112.446 108.800 0.033 0.000 2.179 53 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 53 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 53 G C 0.434 175.341 174.900 0.011 0.000 0.977 53 G CA 0.383 45.491 45.100 0.013 0.000 0.641 53 G HN 0.663 nan 8.290 nan 0.000 0.533 54 V N -0.775 119.141 119.914 0.002 0.000 2.911 54 V HA 0.124 4.244 4.120 -0.001 0.000 0.237 54 V C 2.229 178.304 176.094 -0.032 0.000 1.156 54 V CA 2.095 64.396 62.300 0.002 0.000 1.180 54 V CB 0.770 32.456 31.823 -0.228 0.000 0.932 54 V HN 1.265 nan 8.190 nan 0.000 0.483 55 C N -3.029 116.157 119.300 -0.190 0.000 4.095 55 C HA 0.532 4.991 4.460 -0.001 0.000 0.327 55 C C -0.136 174.494 174.990 -0.601 0.000 1.811 55 C CA -0.624 58.185 59.018 -0.348 0.000 1.785 55 C CB -0.905 26.571 27.740 -0.441 0.000 3.120 55 C HN 0.325 nan 8.230 nan 0.000 0.621 56 Y N 1.707 121.943 120.300 -0.107 0.000 2.571 56 Y HA 0.593 5.142 4.550 -0.001 0.000 0.341 56 Y C 0.665 176.533 175.900 -0.052 0.000 1.076 56 Y CA -0.031 58.021 58.100 -0.080 0.000 1.029 56 Y CB 1.392 39.784 38.460 -0.112 0.000 1.308 56 Y HN 0.214 nan 8.280 nan 0.000 0.461 57 T N -2.781 111.852 114.554 0.132 0.000 2.754 57 T HA 0.148 4.498 4.350 -0.001 0.000 0.286 57 T C 1.045 175.786 174.700 0.069 0.000 0.997 57 T CA -0.250 61.890 62.100 0.067 0.000 0.982 57 T CB 1.106 70.002 68.868 0.046 0.000 1.027 57 T HN 0.863 nan 8.240 nan 0.000 0.529 58 E N 0.075 120.299 120.200 0.039 0.000 2.077 58 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 58 E C 1.377 177.987 176.600 0.017 0.000 0.989 58 E CA 1.370 57.786 56.400 0.028 0.000 0.800 58 E CB -0.115 29.595 29.700 0.017 0.000 0.746 58 E HN 0.658 nan 8.360 nan 0.000 0.452 59 D N 0.526 120.936 120.400 0.017 0.000 2.144 59 D HA -0.154 4.485 4.640 -0.001 0.000 0.199 59 D C 1.748 178.049 176.300 0.002 0.000 0.984 59 D CA 0.988 54.991 54.000 0.006 0.000 0.834 59 D CB -0.128 40.678 40.800 0.009 0.000 0.955 59 D HN 0.353 nan 8.370 nan 0.000 0.465 60 E N 0.695 120.913 120.200 0.030 0.000 2.047 60 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 60 E C 2.142 178.699 176.600 -0.072 0.000 0.987 60 E CA 0.917 57.333 56.400 0.026 0.000 0.799 60 E CB -0.032 29.772 29.700 0.173 0.000 0.752 60 E HN 0.167 nan 8.360 nan 0.000 0.449 61 A N 1.692 124.486 122.820 -0.044 0.000 1.933 61 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 61 A C 1.940 179.477 177.584 -0.079 0.000 1.175 61 A CA 1.351 53.345 52.037 -0.072 0.000 0.628 61 A CB -0.274 18.737 19.000 0.019 0.000 0.814 61 A HN 0.044 nan 8.150 nan 0.000 0.444 62 K N -0.358 120.005 120.400 -0.062 0.000 2.097 62 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 62 K C 2.274 178.798 176.600 -0.128 0.000 1.049 62 K CA 1.129 57.366 56.287 -0.084 0.000 0.933 62 K CB -0.297 32.173 32.500 -0.049 0.000 0.717 62 K HN 0.453 nan 8.250 nan 0.000 0.442 63 A N 1.315 124.071 122.820 -0.106 0.000 1.930 63 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 63 A C 2.100 179.591 177.584 -0.154 0.000 1.175 63 A CA 1.028 53.001 52.037 -0.107 0.000 0.627 63 A CB -0.478 18.482 19.000 -0.067 0.000 0.815 63 A HN 0.137 nan 8.150 nan 0.000 0.443 64 L N -0.824 120.286 121.223 -0.188 0.000 2.056 64 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 64 L C 3.076 179.684 176.870 -0.437 0.000 1.078 64 L CA 1.028 55.754 54.840 -0.190 0.000 0.749 64 L CB -0.466 41.517 42.059 -0.125 0.000 0.901 64 L HN 0.437 nan 8.230 nan 0.000 0.433 65 A N -0.231 122.149 122.820 -0.732 0.000 1.930 65 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 65 A C 2.049 179.321 177.584 -0.519 0.000 1.175 65 A CA 1.358 52.688 52.037 -1.178 0.000 0.627 65 A CB -0.386 18.128 19.000 -0.811 0.000 0.815 65 A HN 0.437 nan 8.150 nan 0.000 0.443 66 E N -0.336 119.685 120.200 -0.298 0.000 2.478 66 E HA -0.112 4.238 4.350 -0.001 0.000 0.198 66 E C 1.450 177.972 176.600 -0.129 0.000 1.046 66 E CA 0.469 56.770 56.400 -0.166 0.000 0.870 66 E CB -0.042 29.591 29.700 -0.113 0.000 0.818 66 E HN 0.714 nan 8.360 nan 0.000 0.527 67 E N 0.357 120.465 120.200 -0.154 0.000 2.285 67 E HA -0.053 4.296 4.350 -0.001 0.000 0.194 67 E C 0.636 177.196 176.600 -0.067 0.000 0.997 67 E CA 0.332 56.675 56.400 -0.095 0.000 0.845 67 E CB 0.495 30.145 29.700 -0.083 0.000 0.782 67 E HN 0.072 nan 8.360 nan 0.000 0.491 68 V N -1.358 118.510 119.914 -0.076 0.000 2.881 68 V HA 0.411 4.530 4.120 -0.001 0.000 0.316 68 V C -0.352 175.737 176.094 -0.009 0.000 1.070 68 V CA -0.957 61.333 62.300 -0.017 0.000 0.976 68 V CB 2.122 33.976 31.823 0.052 0.000 1.038 68 V HN -0.173 nan 8.190 nan 0.000 0.446 69 E N 2.171 122.379 120.200 0.013 0.000 2.151 69 E HA 0.562 4.912 4.350 -0.001 0.000 0.275 69 E C -0.681 175.941 176.600 0.036 0.000 0.936 69 E CA -0.293 56.120 56.400 0.023 0.000 0.777 69 E CB 1.983 31.696 29.700 0.023 0.000 1.108 69 E HN 0.969 nan 8.360 nan 0.000 0.401 70 V N 0.439 120.376 119.914 0.038 0.000 2.815 70 V HA 0.461 4.580 4.120 -0.001 0.000 0.314 70 V C -0.024 176.065 176.094 -0.010 0.000 1.064 70 V CA -1.058 61.263 62.300 0.034 0.000 0.952 70 V CB 1.938 33.797 31.823 0.059 0.000 1.020 70 V HN 0.617 nan 8.190 nan 0.000 0.439 71 Q N 1.555 121.332 119.800 -0.037 0.000 2.340 71 Q HA 0.395 4.734 4.340 -0.001 0.000 0.249 71 Q C -1.013 174.859 176.000 -0.214 0.000 0.957 71 Q CA 0.019 55.751 55.803 -0.117 0.000 0.882 71 Q CB 1.172 29.860 28.738 -0.083 0.000 1.235 71 Q HN 0.991 nan 8.270 nan 0.000 0.439 72 D N 0.273 120.386 120.400 -0.478 0.000 2.759 72 D HA 0.685 5.325 4.640 -0.001 0.000 0.321 72 D C -0.650 175.124 176.300 -0.877 0.000 1.267 72 D CA 0.803 54.447 54.000 -0.593 0.000 0.933 72 D CB 1.561 42.008 40.800 -0.589 0.000 1.431 72 D HN 0.790 nan 8.370 nan 0.000 0.504 73 G N 0.264 108.718 108.800 -0.578 0.000 2.447 73 G HA2 0.022 3.982 3.960 -0.001 0.000 0.220 73 G HA3 0.022 3.982 3.960 -0.001 0.000 0.220 73 G C -2.539 172.313 174.900 -0.080 0.000 1.261 73 G CA -0.362 44.585 45.100 -0.255 0.000 1.000 73 G HN 0.549 nan 8.290 nan 0.000 0.515 74 P HA 0.295 nan 4.420 nan 0.000 0.272 74 P C -0.096 177.306 177.300 0.170 0.000 1.223 74 P CA -0.070 63.073 63.100 0.071 0.000 0.784 74 P CB 0.612 32.343 31.700 0.052 0.000 0.923 75 N N 1.168 120.019 118.700 0.253 0.000 2.443 75 N HA 0.030 4.770 4.740 -0.001 0.000 0.294 75 N C 0.807 176.381 175.510 0.107 0.000 1.289 75 N CA -0.163 53.020 53.050 0.221 0.000 0.966 75 N CB -0.501 38.091 38.487 0.175 0.000 1.122 75 N HN 0.190 nan 8.380 nan 0.000 0.569 76 E N -1.148 119.089 120.200 0.062 0.000 2.401 76 E HA -0.059 4.290 4.350 -0.001 0.000 0.199 76 E C -0.014 176.607 176.600 0.035 0.000 1.023 76 E CA 0.825 57.248 56.400 0.039 0.000 0.859 76 E CB -0.255 29.456 29.700 0.019 0.000 0.780 76 E HN 0.464 nan 8.360 nan 0.000 0.523 77 D N -1.415 119.010 120.400 0.041 0.000 2.349 77 D HA 0.145 4.785 4.640 -0.001 0.000 0.214 77 D C 0.887 177.213 176.300 0.044 0.000 1.063 77 D CA 0.711 54.733 54.000 0.036 0.000 0.847 77 D CB 0.644 41.463 40.800 0.031 0.000 0.933 77 D HN 0.216 nan 8.370 nan 0.000 0.513 78 G N 1.504 110.338 108.800 0.057 0.000 2.136 78 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 78 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 78 G C -0.030 174.907 174.900 0.062 0.000 0.989 78 G CA -0.120 45.012 45.100 0.054 0.000 0.682 78 G HN 0.347 nan 8.290 nan 0.000 0.522 79 E N -0.047 120.208 120.200 0.091 0.000 2.214 79 E HA 0.661 5.011 4.350 -0.001 0.000 0.274 79 E C 0.514 177.203 176.600 0.147 0.000 0.977 79 E CA -0.966 55.497 56.400 0.104 0.000 0.827 79 E CB 0.871 30.636 29.700 0.109 0.000 1.130 79 E HN 0.118 nan 8.360 nan 0.000 0.394 80 M N 2.381 122.033 119.600 0.086 0.000 2.288 80 M HA 0.449 4.928 4.480 -0.001 0.000 0.334 80 M C -0.426 175.932 176.300 0.098 0.000 1.150 80 M CA -0.408 54.892 55.300 0.000 0.000 1.118 80 M CB -0.028 32.545 32.600 -0.045 0.000 1.501 80 M HN 0.550 nan 8.290 nan 0.000 0.462 81 F N -0.447 119.512 119.950 0.015 0.000 2.715 81 F HA 0.781 5.308 4.527 -0.001 0.000 0.318 81 F C -1.348 174.461 175.800 0.015 0.000 1.141 81 F CA -1.461 56.546 58.000 0.013 0.000 0.950 81 F CB 1.036 40.042 39.000 0.010 0.000 1.374 81 F HN 0.289 nan 8.300 nan 0.000 0.477 82 M N 2.167 121.957 119.600 0.317 0.000 2.423 82 M HA 0.626 5.106 4.480 -0.001 0.000 0.335 82 M C -0.498 175.978 176.300 0.293 0.000 1.177 82 M CA -0.379 55.035 55.300 0.190 0.000 1.038 82 M CB 1.752 34.419 32.600 0.112 0.000 1.641 82 M HN 0.963 nan 8.290 nan 0.000 0.455 83 R N 0.850 121.455 120.500 0.175 0.000 2.734 83 R HA 0.791 5.131 4.340 -0.001 0.000 0.271 83 R C -3.222 173.124 176.300 0.076 0.000 1.021 83 R CA -1.699 54.498 56.100 0.163 0.000 0.893 83 R CB 0.676 31.121 30.300 0.240 0.000 1.244 83 R HN 0.233 nan 8.270 nan 0.000 0.464 84 P HA 0.130 nan 4.420 nan 0.000 0.271 84 P C -0.152 177.144 177.300 -0.008 0.000 1.218 84 P CA 0.094 63.196 63.100 0.003 0.000 0.780 84 P CB 0.867 32.560 31.700 -0.011 0.000 0.901 85 G N 2.269 111.041 108.800 -0.047 0.000 2.667 85 G HA2 0.430 4.390 3.960 -0.001 0.000 0.250 85 G HA3 0.430 4.390 3.960 -0.001 0.000 0.250 85 G C -0.590 174.253 174.900 -0.095 0.000 1.212 85 G CA -0.424 44.642 45.100 -0.057 0.000 0.874 85 G HN 0.564 nan 8.290 nan 0.000 0.561 86 K N -0.485 119.881 120.400 -0.057 0.000 2.495 86 K HA 0.387 4.707 4.320 -0.001 0.000 0.268 86 K C 0.809 177.405 176.600 -0.007 0.000 1.008 86 K CA -1.019 55.236 56.287 -0.052 0.000 0.882 86 K CB 1.234 33.727 32.500 -0.012 0.000 1.443 86 K HN 0.233 nan 8.250 nan 0.000 0.447 87 L N 1.033 122.253 121.223 -0.006 0.000 2.089 87 L HA -0.271 4.069 4.340 -0.001 0.000 0.213 87 L C 2.435 179.302 176.870 -0.005 0.000 1.079 87 L CA 2.336 57.194 54.840 0.030 0.000 0.758 87 L CB -0.640 41.418 42.059 -0.002 0.000 0.891 87 L HN 0.911 nan 8.230 nan 0.000 0.433 88 S N -2.294 113.392 115.700 -0.024 0.000 2.481 88 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 88 S C 0.679 175.229 174.600 -0.084 0.000 0.996 88 S CA 0.039 58.195 58.200 -0.074 0.000 0.942 88 S CB -0.422 62.767 63.200 -0.018 0.000 0.768 88 S HN 0.289 nan 8.310 nan 0.000 0.520 89 D N 1.271 121.696 120.400 0.042 0.000 2.372 89 D HA 0.247 4.887 4.640 -0.001 0.000 0.243 89 D C -0.542 175.792 176.300 0.056 0.000 1.121 89 D CA 0.145 54.227 54.000 0.136 0.000 0.898 89 D CB 0.379 41.318 40.800 0.232 0.000 1.202 89 D HN 0.271 nan 8.370 nan 0.000 0.428 90 Y N 0.413 120.774 120.300 0.103 0.000 2.316 90 Y HA 0.159 4.709 4.550 -0.001 0.000 0.324 90 Y C 0.847 176.839 175.900 0.154 0.000 1.267 90 Y CA -0.755 57.347 58.100 0.002 0.000 1.311 90 Y CB 0.459 38.897 38.460 -0.037 0.000 1.267 90 Y HN 0.184 nan 8.280 nan 0.000 0.516 91 F N 2.341 122.322 119.950 0.051 0.000 2.629 91 F HA 0.078 4.605 4.527 -0.000 0.000 0.377 91 F C -1.692 174.196 175.800 0.146 0.000 1.101 91 F CA -2.793 55.232 58.000 0.042 0.000 1.301 91 F CB -0.858 38.193 39.000 0.086 0.000 1.062 91 F HN 0.234 nan 8.300 nan 0.000 0.583 92 P HA 0.032 nan 4.420 nan 0.000 0.266 92 P C -0.723 176.669 177.300 0.152 0.000 1.195 92 P CA 0.001 63.224 63.100 0.205 0.000 0.768 92 P CB 0.444 32.234 31.700 0.151 0.000 0.838 93 K N 4.568 125.022 120.400 0.090 0.000 2.201 93 K HA 0.200 4.520 4.320 -0.001 0.000 0.278 93 K C -1.352 175.218 176.600 -0.050 0.000 1.027 93 K CA -1.396 54.920 56.287 0.049 0.000 0.909 93 K CB 0.606 33.135 32.500 0.050 0.000 1.062 93 K HN 0.391 nan 8.250 nan 0.000 0.465 94 P HA -0.114 nan 4.420 nan 0.000 0.223 94 P C -0.638 176.276 177.300 -0.644 0.000 1.151 94 P CA 1.171 63.980 63.100 -0.485 0.000 0.787 94 P CB 0.247 31.518 31.700 -0.714 0.000 0.788 95 Y N -0.921 119.390 120.300 0.018 0.000 2.512 95 Y HA 0.348 4.897 4.550 -0.001 0.000 0.348 95 Y C -1.416 174.492 175.900 0.013 0.000 0.990 95 Y CA -2.436 55.670 58.100 0.010 0.000 1.033 95 Y CB 0.610 39.072 38.460 0.003 0.000 1.259 95 Y HN -0.310 nan 8.280 nan 0.000 0.461 96 P HA -0.021 nan 4.420 nan 0.000 0.225 96 P C -0.891 176.459 177.300 0.083 0.000 1.156 96 P CA 1.081 64.238 63.100 0.095 0.000 0.787 96 P CB 0.583 32.326 31.700 0.071 0.000 0.802 97 N N -2.650 116.109 118.700 0.099 0.000 2.859 97 N HA 0.206 4.945 4.740 -0.001 0.000 0.250 97 N C -2.663 172.871 175.510 0.040 0.000 1.341 97 N CA -1.672 51.414 53.050 0.059 0.000 0.881 97 N CB 0.069 38.576 38.487 0.033 0.000 1.516 97 N HN -0.361 nan 8.380 nan 0.000 0.503 98 P HA -0.139 nan 4.420 nan 0.000 0.219 98 P C 0.384 177.650 177.300 -0.056 0.000 1.146 98 P CA 1.357 64.451 63.100 -0.010 0.000 0.808 98 P CB 0.366 32.074 31.700 0.012 0.000 0.779 99 E N 0.614 120.792 120.200 -0.038 0.000 2.051 99 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 99 E C 2.344 178.889 176.600 -0.092 0.000 0.991 99 E CA 1.698 58.069 56.400 -0.049 0.000 0.799 99 E CB -1.200 28.485 29.700 -0.024 0.000 0.748 99 E HN 0.211 nan 8.360 nan 0.000 0.449 100 A N 0.794 123.557 122.820 -0.095 0.000 1.930 100 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 100 A C 2.347 179.687 177.584 -0.406 0.000 1.175 100 A CA 1.751 53.703 52.037 -0.141 0.000 0.627 100 A CB -0.797 18.188 19.000 -0.025 0.000 0.815 100 A HN 0.279 nan 8.150 nan 0.000 0.443 101 A N -0.031 122.443 122.820 -0.576 0.000 1.908 101 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 101 A C 2.261 179.508 177.584 -0.561 0.000 1.181 101 A CA 1.628 53.016 52.037 -1.083 0.000 0.627 101 A CB -0.465 18.208 19.000 -0.545 0.000 0.818 101 A HN 0.553 nan 8.150 nan 0.000 0.445 102 R N -0.688 119.641 120.500 -0.285 0.000 2.075 102 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 102 R C 2.470 178.684 176.300 -0.143 0.000 1.126 102 R CA 1.120 57.123 56.100 -0.161 0.000 0.963 102 R CB -0.470 29.778 30.300 -0.088 0.000 0.858 102 R HN 0.505 nan 8.270 nan 0.000 0.435 103 A N 1.067 123.797 122.820 -0.149 0.000 1.978 103 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 103 A C 2.155 179.680 177.584 -0.099 0.000 1.170 103 A CA 1.767 53.744 52.037 -0.100 0.000 0.636 103 A CB -0.384 18.567 19.000 -0.081 0.000 0.810 103 A HN 0.401 nan 8.150 nan 0.000 0.448 104 A N -1.245 121.473 122.820 -0.171 0.000 2.238 104 A HA 0.144 4.463 4.320 -0.001 0.000 0.210 104 A C 0.949 178.492 177.584 -0.070 0.000 1.179 104 A CA 0.246 52.221 52.037 -0.103 0.000 0.827 104 A CB -0.061 18.885 19.000 -0.090 0.000 0.856 104 A HN 0.476 nan 8.150 nan 0.000 0.488 105 N N 0.557 119.198 118.700 -0.098 0.000 2.553 105 N HA 0.094 4.834 4.740 -0.001 0.000 0.298 105 N C -0.895 174.603 175.510 -0.019 0.000 1.596 105 N CA -0.208 52.813 53.050 -0.048 0.000 0.910 105 N CB 0.256 38.702 38.487 -0.069 0.000 1.336 105 N HN 0.356 nan 8.380 nan 0.000 0.497 106 N N 0.517 119.210 118.700 -0.012 0.000 2.721 106 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 106 N C 1.024 176.535 175.510 0.002 0.000 1.072 106 N CA 1.084 54.137 53.050 0.004 0.000 0.710 106 N CB -0.994 37.511 38.487 0.030 0.000 0.993 106 N HN 0.650 nan 8.380 nan 0.000 0.547 107 G N -2.601 106.188 108.800 -0.018 0.000 2.225 107 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.254 107 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.254 107 G C 0.293 175.190 174.900 -0.005 0.000 0.988 107 G CA 0.414 45.507 45.100 -0.012 0.000 0.625 107 G HN 1.056 nan 8.290 nan 0.000 0.527 108 A N -0.092 122.726 122.820 -0.003 0.000 2.340 108 A HA 0.769 5.089 4.320 -0.001 0.000 0.268 108 A C -0.122 177.451 177.584 -0.018 0.000 1.100 108 A CA 0.005 52.049 52.037 0.011 0.000 0.803 108 A CB 1.144 20.158 19.000 0.024 0.000 1.043 108 A HN 1.430 nan 8.150 nan 0.000 0.488 109 L N 3.939 125.169 121.223 0.010 0.000 2.276 109 L HA 0.550 4.890 4.340 -0.001 0.000 0.286 109 L C -2.456 174.435 176.870 0.034 0.000 1.024 109 L CA -1.919 52.921 54.840 0.001 0.000 0.826 109 L CB 1.137 43.211 42.059 0.025 0.000 1.211 109 L HN 0.351 nan 8.230 nan 0.000 0.422 110 P HA 0.274 nan 4.420 nan 0.000 0.276 110 P C -2.531 174.857 177.300 0.148 0.000 1.264 110 P CA -0.837 62.222 63.100 -0.069 0.000 0.769 110 P CB 0.140 31.540 31.700 -0.499 0.000 0.840 111 P HA 0.034 nan 4.420 nan 0.000 0.274 111 P C -0.353 177.156 177.300 0.348 0.000 1.237 111 P CA -0.157 63.112 63.100 0.281 0.000 0.793 111 P CB 0.919 32.762 31.700 0.239 0.000 0.977 112 D N 1.106 121.644 120.400 0.229 0.000 2.424 112 D HA 0.015 4.655 4.640 -0.001 0.000 0.244 112 D C 0.798 177.197 176.300 0.165 0.000 1.134 112 D CA 0.016 54.129 54.000 0.189 0.000 0.881 112 D CB 0.709 41.574 40.800 0.108 0.000 1.191 112 D HN 0.272 nan 8.370 nan 0.000 0.445 113 L N 2.796 124.091 121.223 0.121 0.000 2.607 113 L HA -0.015 4.325 4.340 -0.001 0.000 0.228 113 L C 2.396 179.242 176.870 -0.041 0.000 1.123 113 L CA -0.217 54.644 54.840 0.035 0.000 0.890 113 L CB -0.014 42.047 42.059 0.003 0.000 1.103 113 L HN 0.311 nan 8.230 nan 0.000 0.468 114 S N -0.034 115.634 115.700 -0.053 0.000 2.380 114 S HA -0.198 4.272 4.470 -0.001 0.000 0.229 114 S C 1.169 175.561 174.600 -0.346 0.000 1.043 114 S CA 1.762 59.835 58.200 -0.211 0.000 1.038 114 S CB -0.210 62.938 63.200 -0.087 0.000 0.872 114 S HN 0.453 nan 8.310 nan 0.000 0.456 115 Y N -0.931 119.358 120.300 -0.018 0.000 2.641 115 Y HA 0.411 4.961 4.550 -0.001 0.000 0.248 115 Y C 1.292 177.164 175.900 -0.046 0.000 1.170 115 Y CA -1.204 56.859 58.100 -0.062 0.000 1.201 115 Y CB -0.115 38.315 38.460 -0.051 0.000 1.232 115 Y HN 0.078 nan 8.280 nan 0.000 0.537 116 I N -0.311 120.321 120.570 0.102 0.000 2.185 116 I HA -0.294 3.876 4.170 -0.001 0.000 0.246 116 I C 1.989 178.149 176.117 0.073 0.000 1.088 116 I CA 1.569 62.923 61.300 0.090 0.000 1.347 116 I CB -0.338 37.703 38.000 0.069 0.000 1.041 116 I HN 0.053 nan 8.210 nan 0.000 0.415 117 V N 0.232 120.163 119.914 0.028 0.000 2.626 117 V HA -0.203 3.916 4.120 -0.001 0.000 0.252 117 V C 2.493 178.587 176.094 -0.000 0.000 1.067 117 V CA 1.776 64.080 62.300 0.008 0.000 1.081 117 V CB -0.698 31.086 31.823 -0.064 0.000 0.686 117 V HN 0.394 nan 8.190 nan 0.000 0.468 118 R N -0.448 120.060 120.500 0.013 0.000 2.223 118 R HA 0.213 4.553 4.340 -0.001 0.000 0.198 118 R C 1.948 178.204 176.300 -0.073 0.000 0.984 118 R CA 0.812 56.898 56.100 -0.024 0.000 1.018 118 R CB -0.104 30.201 30.300 0.008 0.000 0.945 118 R HN 0.440 nan 8.270 nan 0.000 0.479 119 A N 0.847 123.648 122.820 -0.031 0.000 2.278 119 A HA 0.130 4.450 4.320 -0.001 0.000 0.212 119 A C 0.207 177.737 177.584 -0.090 0.000 1.213 119 A CA 0.201 52.201 52.037 -0.061 0.000 0.840 119 A CB 0.215 19.219 19.000 0.008 0.000 0.866 119 A HN -0.045 nan 8.150 nan 0.000 0.489 120 R N 0.389 120.832 120.500 -0.095 0.000 2.575 120 R HA 0.286 4.626 4.340 -0.001 0.000 0.293 120 R C -1.272 174.928 176.300 -0.166 0.000 0.983 120 R CA -0.655 55.364 56.100 -0.136 0.000 0.887 120 R CB 0.667 30.951 30.300 -0.028 0.000 1.184 120 R HN 0.389 nan 8.270 nan 0.000 0.445 121 H N 0.499 119.487 119.070 -0.136 0.000 2.964 121 H HA 0.096 4.651 4.556 -0.001 0.000 0.328 121 H C 1.387 176.681 175.328 -0.057 0.000 1.030 121 H CA 2.070 58.061 56.048 -0.096 0.000 1.445 121 H CB 0.997 30.689 29.762 -0.116 0.000 1.449 121 H HN 0.938 nan 8.280 nan 0.000 0.581 122 G N 2.262 111.145 108.800 0.138 0.000 2.232 122 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.226 122 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.226 122 G C 0.942 175.957 174.900 0.192 0.000 0.996 122 G CA 0.415 45.628 45.100 0.189 0.000 0.626 122 G HN 1.222 nan 8.290 nan 0.000 0.509 123 G N 1.308 110.187 108.800 0.132 0.000 2.652 123 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.318 123 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.318 123 G C 1.193 176.154 174.900 0.102 0.000 1.295 123 G CA 1.821 46.969 45.100 0.080 0.000 0.999 123 G HN 1.674 nan 8.290 nan 0.000 0.548 124 E N 0.798 120.958 120.200 -0.067 0.000 2.265 124 E HA -0.106 4.243 4.350 -0.001 0.000 0.196 124 E C 1.627 178.329 176.600 0.170 0.000 0.996 124 E CA 1.779 58.084 56.400 -0.158 0.000 0.832 124 E CB -0.342 28.878 29.700 -0.800 0.000 0.756 124 E HN 0.587 nan 8.360 nan 0.000 0.491 125 D N 0.439 121.028 120.400 0.315 0.000 2.144 125 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 125 D C 1.740 178.270 176.300 0.384 0.000 0.978 125 D CA 0.971 55.293 54.000 0.537 0.000 0.833 125 D CB -0.368 40.729 40.800 0.496 0.000 0.961 125 D HN 0.295 nan 8.370 nan 0.000 0.470 126 Y N 1.646 122.063 120.300 0.195 0.000 2.184 126 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 126 Y C 2.168 178.130 175.900 0.104 0.000 1.129 126 Y CA 1.013 59.195 58.100 0.135 0.000 1.144 126 Y CB -0.472 38.075 38.460 0.145 0.000 0.995 126 Y HN -0.236 nan 8.280 nan 0.000 0.513 127 V N 0.273 120.154 119.914 -0.055 0.000 2.343 127 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 127 V C 2.229 178.273 176.094 -0.083 0.000 1.051 127 V CA 2.160 64.372 62.300 -0.147 0.000 1.036 127 V CB -1.093 30.745 31.823 0.025 0.000 0.654 127 V HN 0.505 nan 8.190 nan 0.000 0.451 128 F N 1.163 121.073 119.950 -0.067 0.000 2.113 128 F HA -0.169 4.358 4.527 -0.001 0.000 0.297 128 F C 2.611 178.286 175.800 -0.207 0.000 1.103 128 F CA 1.912 59.862 58.000 -0.083 0.000 1.248 128 F CB -0.264 38.708 39.000 -0.047 0.000 0.999 128 F HN 0.061 nan 8.300 nan 0.000 0.475 129 S N 0.630 116.253 115.700 -0.128 0.000 2.382 129 S HA -0.192 4.277 4.470 -0.001 0.000 0.228 129 S C 1.877 176.188 174.600 -0.482 0.000 1.027 129 S CA 1.394 59.329 58.200 -0.442 0.000 0.991 129 S CB -0.651 62.016 63.200 -0.888 0.000 0.823 129 S HN 0.407 nan 8.310 nan 0.000 0.469 130 L N 1.666 122.625 121.223 -0.440 0.000 2.027 130 L HA 0.043 4.382 4.340 -0.001 0.000 0.206 130 L C 1.982 178.702 176.870 -0.250 0.000 1.074 130 L CA 1.572 56.204 54.840 -0.347 0.000 0.745 130 L CB -0.481 41.273 42.059 -0.507 0.000 0.898 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 L N -0.820 120.280 121.223 -0.205 0.000 2.083 131 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 131 L C 2.034 178.862 176.870 -0.071 0.000 1.083 131 L CA 1.753 56.543 54.840 -0.082 0.000 0.752 131 L CB -0.926 41.045 42.059 -0.146 0.000 0.899 131 L HN 0.541 nan 8.230 nan 0.000 0.433 132 T N -4.776 109.623 114.554 -0.259 0.000 3.105 132 T HA 0.151 4.501 4.350 -0.001 0.000 0.253 132 T C 1.289 175.975 174.700 -0.024 0.000 1.047 132 T CA 0.352 62.333 62.100 -0.199 0.000 0.944 132 T CB 0.440 69.029 68.868 -0.466 0.000 1.016 132 T HN 0.263 nan 8.240 nan 0.000 0.544 133 G N -0.113 108.693 108.800 0.010 0.000 3.277 133 G HA2 0.275 4.235 3.960 -0.001 0.000 0.243 133 G HA3 0.275 4.235 3.960 -0.001 0.000 0.243 133 G C -0.246 174.730 174.900 0.128 0.000 1.107 133 G CA -0.588 44.590 45.100 0.130 0.000 0.771 133 G HN 0.511 nan 8.290 nan 0.000 0.544 134 Y N 0.749 121.111 120.300 0.103 0.000 2.511 134 Y HA 0.345 4.895 4.550 -0.000 0.000 0.332 134 Y C 1.246 177.248 175.900 0.170 0.000 1.177 134 Y CA -0.399 57.781 58.100 0.133 0.000 1.422 134 Y CB 0.524 39.041 38.460 0.096 0.000 1.271 134 Y HN 0.320 nan 8.280 nan 0.000 0.550 135 C N 0.522 120.058 119.300 0.393 0.000 3.332 135 C HA 0.539 4.999 4.460 -0.001 0.000 0.329 135 C C -0.930 174.248 174.990 0.314 0.000 1.434 135 C CA -1.350 57.852 59.018 0.306 0.000 1.314 135 C CB 1.448 29.345 27.740 0.261 0.000 1.664 135 C HN 0.646 nan 8.230 nan 0.000 0.457 136 E N 1.747 122.040 120.200 0.156 0.000 2.383 136 E HA 0.396 4.746 4.350 -0.001 0.000 0.264 136 E C -2.311 174.191 176.600 -0.164 0.000 1.050 136 E CA -1.251 55.181 56.400 0.053 0.000 0.896 136 E CB 0.315 30.020 29.700 0.009 0.000 0.982 136 E HN 0.512 nan 8.360 nan 0.000 0.424 137 P HA 0.052 nan 4.420 nan 0.000 0.267 137 P C -2.202 174.735 177.300 -0.605 0.000 1.200 137 P CA -0.625 61.978 63.100 -0.828 0.000 0.772 137 P CB -0.144 31.344 31.700 -0.353 0.000 0.855 138 P HA 0.089 nan 4.420 nan 0.000 0.276 138 P C -0.598 176.581 177.300 -0.202 0.000 1.261 138 P CA -0.201 62.701 63.100 -0.329 0.000 0.800 138 P CB 0.302 31.846 31.700 -0.259 0.000 1.066 139 T N 0.302 114.784 114.554 -0.120 0.000 2.902 139 T HA 0.337 4.687 4.350 -0.001 0.000 0.301 139 T C 1.331 175.993 174.700 -0.063 0.000 1.012 139 T CA 1.513 63.566 62.100 -0.079 0.000 1.151 139 T CB -0.392 68.445 68.868 -0.052 0.000 0.946 139 T HN 0.834 nan 8.240 nan 0.000 0.542 140 G N 2.211 110.980 108.800 -0.051 0.000 2.213 140 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.236 140 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.236 140 G C 0.128 175.011 174.900 -0.028 0.000 0.991 140 G CA -0.168 44.913 45.100 -0.033 0.000 0.629 140 G HN 0.771 nan 8.290 nan 0.000 0.517 141 V N 2.255 122.139 119.914 -0.050 0.000 2.394 141 V HA 0.670 4.790 4.120 -0.001 0.000 0.282 141 V C 0.417 176.495 176.094 -0.027 0.000 1.031 141 V CA 0.167 62.449 62.300 -0.030 0.000 0.881 141 V CB 1.589 33.376 31.823 -0.060 0.000 0.982 141 V HN 1.006 nan 8.190 nan 0.000 0.451 142 S N 6.109 121.812 115.700 0.004 0.000 2.659 142 S HA 0.735 5.205 4.470 -0.001 0.000 0.312 142 S C -0.956 173.658 174.600 0.024 0.000 1.114 142 S CA -0.765 57.436 58.200 0.003 0.000 1.063 142 S CB 1.051 64.250 63.200 -0.002 0.000 0.996 142 S HN 0.460 nan 8.310 nan 0.000 0.478 143 L N 3.679 124.916 121.223 0.022 0.000 2.307 143 L HA 0.530 4.870 4.340 -0.001 0.000 0.282 143 L C 0.874 177.742 176.870 -0.004 0.000 1.051 143 L CA -1.031 53.827 54.840 0.031 0.000 0.804 143 L CB 1.056 43.143 42.059 0.047 0.000 1.197 143 L HN 0.628 nan 8.230 nan 0.000 0.431 144 R N 1.337 121.840 120.500 0.005 0.000 2.774 144 R HA 0.135 4.474 4.340 -0.001 0.000 0.269 144 R C -0.319 175.960 176.300 -0.035 0.000 1.068 144 R CA -0.643 55.453 56.100 -0.006 0.000 1.180 144 R CB 0.263 30.570 30.300 0.011 0.000 1.077 144 R HN 0.520 nan 8.270 nan 0.000 0.513 145 E N 0.020 120.200 120.200 -0.033 0.000 2.452 145 E HA 0.050 4.399 4.350 -0.001 0.000 0.261 145 E C 0.865 177.440 176.600 -0.042 0.000 0.987 145 E CA 1.009 57.379 56.400 -0.049 0.000 0.926 145 E CB 0.375 30.059 29.700 -0.026 0.000 0.934 145 E HN 0.824 nan 8.360 nan 0.000 0.452 146 G N 2.533 111.288 108.800 -0.075 0.000 2.217 146 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.246 146 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.246 146 G C 0.069 174.981 174.900 0.020 0.000 0.990 146 G CA -0.245 44.858 45.100 0.004 0.000 0.627 146 G HN 0.376 nan 8.290 nan 0.000 0.522 147 L N 0.305 121.466 121.223 -0.103 0.000 2.325 147 L HA 0.738 5.078 4.340 -0.001 0.000 0.278 147 L C -0.164 176.574 176.870 -0.220 0.000 1.023 147 L CA -1.341 53.491 54.840 -0.013 0.000 0.811 147 L CB 1.266 43.352 42.059 0.045 0.000 1.249 147 L HN 0.086 nan 8.230 nan 0.000 0.431 148 Y N 0.945 121.315 120.300 0.117 0.000 2.468 148 Y HA 0.359 4.909 4.550 -0.001 0.000 0.342 148 Y C -0.289 175.746 175.900 0.225 0.000 1.021 148 Y CA -0.835 57.382 58.100 0.195 0.000 1.079 148 Y CB 1.616 40.225 38.460 0.248 0.000 1.226 148 Y HN 0.289 nan 8.280 nan 0.000 0.460 149 F N 3.928 124.033 119.950 0.259 0.000 2.445 149 F HA 0.364 4.890 4.527 -0.001 0.000 0.359 149 F C -0.235 175.659 175.800 0.156 0.000 1.101 149 F CA -0.172 57.932 58.000 0.174 0.000 1.177 149 F CB 0.296 39.367 39.000 0.118 0.000 1.110 149 F HN 0.461 nan 8.300 nan 0.000 0.522 150 N N 8.321 126.660 118.700 -0.602 0.000 2.533 150 N HA 0.249 4.989 4.740 -0.001 0.000 0.289 150 N C -2.261 172.886 175.510 -0.607 0.000 1.103 150 N CA -1.761 50.985 53.050 -0.506 0.000 0.877 150 N CB 2.492 40.672 38.487 -0.512 0.000 1.419 150 N HN 0.256 nan 8.380 nan 0.000 0.517 151 P HA -0.107 nan 4.420 nan 0.000 0.221 151 P C 0.574 177.638 177.300 -0.393 0.000 1.145 151 P CA 1.121 63.954 63.100 -0.445 0.000 0.795 151 P CB 0.209 31.748 31.700 -0.268 0.000 0.775 152 Y N -1.969 118.298 120.300 -0.056 0.000 2.510 152 Y HA 0.197 4.747 4.550 -0.001 0.000 0.273 152 Y C 1.318 177.357 175.900 0.232 0.000 1.119 152 Y CA -0.298 57.855 58.100 0.089 0.000 1.286 152 Y CB -0.460 38.040 38.460 0.067 0.000 1.061 152 Y HN -0.164 nan 8.280 nan 0.000 0.542 153 F N 2.926 122.923 119.950 0.078 0.000 2.412 153 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 153 F C -2.378 173.449 175.800 0.046 0.000 1.102 153 F CA -3.944 54.125 58.000 0.115 0.000 1.196 153 F CB 0.645 39.651 39.000 0.010 0.000 1.144 153 F HN -0.212 nan 8.300 nan 0.000 0.541 154 P HA 0.194 nan 4.420 nan 0.000 0.263 154 P C 0.395 177.492 177.300 -0.338 0.000 1.195 154 P CA 1.442 64.293 63.100 -0.414 0.000 0.762 154 P CB 0.509 31.933 31.700 -0.460 0.000 0.799 155 G N 3.044 111.763 108.800 -0.134 0.000 2.253 155 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.251 155 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.251 155 G C 0.695 175.611 174.900 0.027 0.000 0.998 155 G CA 0.499 45.581 45.100 -0.030 0.000 0.621 155 G HN 0.478 nan 8.290 nan 0.000 0.524 156 Q N -2.411 117.392 119.800 0.004 0.000 2.282 156 Q HA -0.159 4.180 4.340 -0.001 0.000 0.182 156 Q C 0.789 176.747 176.000 -0.069 0.000 0.609 156 Q CA 2.321 58.032 55.803 -0.153 0.000 1.397 156 Q CB -2.029 26.536 28.738 -0.289 0.000 1.458 156 Q HN 2.275 nan 8.270 nan 0.000 0.852 157 A N 0.453 123.388 122.820 0.193 0.000 2.267 157 A HA 0.724 5.044 4.320 -0.001 0.000 0.315 157 A C -0.569 177.145 177.584 0.217 0.000 1.297 157 A CA -0.435 51.719 52.037 0.195 0.000 0.865 157 A CB 0.637 19.748 19.000 0.184 0.000 1.165 157 A HN 0.325 nan 8.150 nan 0.000 0.513 158 I N 2.185 122.762 120.570 0.011 0.000 2.562 158 I HA 0.575 4.745 4.170 -0.001 0.000 0.301 158 I C 1.126 177.234 176.117 -0.015 0.000 1.003 158 I CA -0.565 60.521 61.300 -0.357 0.000 1.127 158 I CB 2.173 39.731 38.000 -0.737 0.000 1.304 158 I HN 0.605 nan 8.210 nan 0.000 0.446 159 G N 6.423 115.184 108.800 -0.065 0.000 2.985 159 G HA2 0.075 4.035 3.960 -0.001 0.000 0.209 159 G HA3 0.075 4.035 3.960 -0.001 0.000 0.209 159 G C 0.336 175.276 174.900 0.066 0.000 1.165 159 G CA -0.202 44.945 45.100 0.078 0.000 0.776 159 G HN 0.524 nan 8.290 nan 0.000 0.541 160 M N 1.684 121.279 119.600 -0.008 0.000 2.205 160 M HA 0.717 5.197 4.480 -0.001 0.000 0.344 160 M C -0.071 176.036 176.300 -0.321 0.000 1.085 160 M CA -0.697 54.554 55.300 -0.080 0.000 1.001 160 M CB 1.632 34.238 32.600 0.009 0.000 1.626 160 M HN 0.011 nan 8.290 nan 0.000 0.442 161 A N 6.068 128.484 122.820 -0.674 0.000 2.322 161 A HA 0.621 4.941 4.320 -0.001 0.000 0.269 161 A C -2.514 174.562 177.584 -0.846 0.000 1.094 161 A CA -1.478 49.790 52.037 -1.282 0.000 0.807 161 A CB -0.514 17.861 19.000 -1.041 0.000 1.047 161 A HN 0.645 nan 8.150 nan 0.000 0.487 162 P HA -0.016 nan 4.420 nan 0.000 0.251 162 P C -1.749 175.335 177.300 -0.359 0.000 1.154 162 P CA -0.288 62.228 63.100 -0.972 0.000 0.805 162 P CB 0.143 31.422 31.700 -0.702 0.000 0.759 163 P HA -0.004 nan 4.420 nan 0.000 0.227 163 P C 0.396 177.596 177.300 -0.167 0.000 1.161 163 P CA 0.993 64.023 63.100 -0.118 0.000 0.788 163 P CB 0.342 32.002 31.700 -0.066 0.000 0.822 164 I N -2.769 117.688 120.570 -0.189 0.000 2.892 164 I HA 0.696 4.866 4.170 -0.001 0.000 0.306 164 I C -0.995 174.965 176.117 -0.262 0.000 1.078 164 I CA -1.618 59.441 61.300 -0.403 0.000 1.032 164 I CB 2.146 39.987 38.000 -0.266 0.000 1.229 164 I HN -0.172 nan 8.210 nan 0.000 0.435 165 Y N 0.412 120.667 120.300 -0.075 0.000 2.750 165 Y HA 0.471 5.021 4.550 -0.001 0.000 0.335 165 Y C -1.012 174.857 175.900 -0.050 0.000 1.252 165 Y CA -1.577 56.487 58.100 -0.059 0.000 1.064 165 Y CB -0.061 38.360 38.460 -0.065 0.000 1.321 165 Y HN 0.482 nan 8.280 nan 0.000 0.451 166 N N 2.027 120.828 118.700 0.169 0.000 2.357 166 N HA 0.016 4.756 4.740 -0.001 0.000 0.257 166 N C -0.189 175.383 175.510 0.103 0.000 1.250 166 N CA 1.467 54.572 53.050 0.092 0.000 0.862 166 N CB -0.048 38.489 38.487 0.084 0.000 1.066 166 N HN 0.868 nan 8.380 nan 0.000 0.468 167 E N -1.547 118.649 120.200 -0.006 0.000 2.791 167 E HA -0.212 4.137 4.350 -0.001 0.000 0.271 167 E C 0.640 177.197 176.600 -0.073 0.000 1.044 167 E CA 0.210 56.586 56.400 -0.040 0.000 0.814 167 E CB -1.554 28.154 29.700 0.014 0.000 1.400 167 E HN 0.391 nan 8.360 nan 0.000 0.423 168 V N 0.086 119.860 119.914 -0.234 0.000 2.867 168 V HA -0.028 4.092 4.120 -0.001 0.000 0.260 168 V C 0.857 176.784 176.094 -0.278 0.000 1.099 168 V CA 2.151 64.213 62.300 -0.396 0.000 1.122 168 V CB -0.182 31.080 31.823 -0.935 0.000 0.708 168 V HN 0.321 nan 8.190 nan 0.000 0.490 169 L N -2.369 118.664 121.223 -0.317 0.000 2.720 169 L HA 0.707 5.046 4.340 -0.001 0.000 0.261 169 L C -1.405 175.227 176.870 -0.397 0.000 1.046 169 L CA -1.072 53.564 54.840 -0.341 0.000 0.886 169 L CB 1.996 43.807 42.059 -0.414 0.000 1.493 169 L HN -0.083 nan 8.230 nan 0.000 0.407 170 E N 1.010 121.013 120.200 -0.329 0.000 2.176 170 E HA 0.530 4.880 4.350 -0.001 0.000 0.267 170 E C -1.594 174.866 176.600 -0.233 0.000 0.893 170 E CA -0.493 55.762 56.400 -0.242 0.000 0.761 170 E CB 1.942 31.578 29.700 -0.106 0.000 1.133 170 E HN 0.325 nan 8.360 nan 0.000 0.409 171 F N 2.563 122.504 119.950 -0.015 0.000 2.389 171 F HA 0.036 4.563 4.527 -0.000 0.000 0.337 171 F C 1.753 177.556 175.800 0.005 0.000 1.112 171 F CA -0.730 57.266 58.000 -0.006 0.000 1.192 171 F CB 0.674 39.673 39.000 -0.002 0.000 1.185 171 F HN 0.530 nan 8.300 nan 0.000 0.552 172 D N 0.239 120.790 120.400 0.252 0.000 2.309 172 D HA -0.188 4.452 4.640 -0.001 0.000 0.212 172 D C 0.713 177.076 176.300 0.106 0.000 0.968 172 D CA 1.201 55.288 54.000 0.145 0.000 0.882 172 D CB -0.541 40.346 40.800 0.145 0.000 0.918 172 D HN 0.627 nan 8.370 nan 0.000 0.503 173 D N -1.778 118.688 120.400 0.110 0.000 2.395 173 D HA 0.230 4.870 4.640 -0.001 0.000 0.213 173 D C 1.639 177.979 176.300 0.068 0.000 1.110 173 D CA 0.279 54.314 54.000 0.058 0.000 0.835 173 D CB 0.108 40.912 40.800 0.007 0.000 0.965 173 D HN 0.258 nan 8.370 nan 0.000 0.505 174 G N -0.069 108.797 108.800 0.110 0.000 2.205 174 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.261 174 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.261 174 G C 0.535 175.508 174.900 0.120 0.000 0.980 174 G CA 0.333 45.492 45.100 0.097 0.000 0.632 174 G HN 0.446 nan 8.290 nan 0.000 0.533 175 T N 3.412 118.051 114.554 0.142 0.000 2.849 175 T HA 0.368 4.717 4.350 -0.001 0.000 0.289 175 T C -1.896 172.945 174.700 0.236 0.000 1.010 175 T CA 0.291 62.474 62.100 0.138 0.000 1.161 175 T CB 0.861 69.744 68.868 0.025 0.000 0.989 175 T HN 0.183 nan 8.240 nan 0.000 0.523 176 P HA 0.188 nan 4.420 nan 0.000 0.262 176 P C -0.568 176.845 177.300 0.188 0.000 1.199 176 P CA -0.146 63.033 63.100 0.131 0.000 0.763 176 P CB 0.290 32.041 31.700 0.085 0.000 0.790 177 A N 3.289 126.187 122.820 0.130 0.000 3.118 177 A HA 0.275 4.595 4.320 -0.001 0.000 0.256 177 A C 0.849 178.457 177.584 0.040 0.000 1.667 177 A CA -0.188 51.894 52.037 0.075 0.000 1.338 177 A CB -1.145 17.715 19.000 -0.233 0.000 1.127 177 A HN 0.531 nan 8.150 nan 0.000 0.634 178 T N -2.121 112.487 114.554 0.089 0.000 2.868 178 T HA 0.296 4.646 4.350 -0.001 0.000 0.292 178 T C 1.266 175.997 174.700 0.052 0.000 1.028 178 T CA -0.142 61.995 62.100 0.063 0.000 1.059 178 T CB 0.702 69.613 68.868 0.073 0.000 0.991 178 T HN 0.443 nan 8.240 nan 0.000 0.531 179 M N 1.685 121.303 119.600 0.029 0.000 2.082 179 M HA -0.187 4.292 4.480 -0.001 0.000 0.258 179 M C 2.394 178.694 176.300 -0.001 0.000 1.069 179 M CA 2.592 57.888 55.300 -0.006 0.000 1.102 179 M CB -0.578 32.022 32.600 0.001 0.000 1.336 179 M HN 0.928 nan 8.290 nan 0.000 0.404 180 S N -0.522 115.198 115.700 0.032 0.000 2.382 180 S HA -0.248 4.222 4.470 -0.001 0.000 0.228 180 S C 1.740 176.460 174.600 0.200 0.000 1.027 180 S CA 1.509 59.760 58.200 0.085 0.000 0.991 180 S CB -0.611 62.681 63.200 0.154 0.000 0.823 180 S HN 0.658 nan 8.310 nan 0.000 0.469 181 Q N 1.413 121.309 119.800 0.161 0.000 2.079 181 Q HA 0.028 4.368 4.340 -0.001 0.000 0.200 181 Q C 2.043 178.182 176.000 0.232 0.000 0.974 181 Q CA 1.804 57.716 55.803 0.181 0.000 0.840 181 Q CB -0.779 28.066 28.738 0.178 0.000 0.898 181 Q HN 0.437 nan 8.270 nan 0.000 0.430 182 V N 0.767 120.820 119.914 0.232 0.000 2.343 182 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 182 V C 2.272 178.484 176.094 0.198 0.000 1.051 182 V CA 1.748 64.202 62.300 0.257 0.000 1.036 182 V CB -1.208 30.662 31.823 0.078 0.000 0.654 182 V HN 0.522 nan 8.190 nan 0.000 0.451 183 A N -0.232 122.672 122.820 0.141 0.000 1.898 183 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 183 A C 2.356 180.210 177.584 0.450 0.000 1.181 183 A CA 1.866 53.990 52.037 0.145 0.000 0.620 183 A CB -0.497 18.360 19.000 -0.237 0.000 0.819 183 A HN 0.382 nan 8.150 nan 0.000 0.442 184 K N 0.086 120.831 120.400 0.574 0.000 2.063 184 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 184 K C 1.148 177.978 176.600 0.382 0.000 1.048 184 K CA 1.968 58.539 56.287 0.473 0.000 0.928 184 K CB -0.439 32.174 32.500 0.189 0.000 0.713 184 K HN 0.429 nan 8.250 nan 0.000 0.442 185 D N 0.346 120.900 120.400 0.256 0.000 2.123 185 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 185 D C 1.877 178.318 176.300 0.234 0.000 0.976 185 D CA 0.671 54.777 54.000 0.177 0.000 0.831 185 D CB -0.190 40.631 40.800 0.035 0.000 0.974 185 D HN 0.031 nan 8.370 nan 0.000 0.469 186 V N 0.435 120.502 119.914 0.255 0.000 2.515 186 V HA -0.202 3.918 4.120 -0.001 0.000 0.250 186 V C 2.305 178.570 176.094 0.284 0.000 1.058 186 V CA 1.328 63.798 62.300 0.284 0.000 1.064 186 V CB -0.269 31.684 31.823 0.217 0.000 0.675 186 V HN 0.249 nan 8.190 nan 0.000 0.461 187 C N -0.328 119.119 119.300 0.245 0.000 2.440 187 C HA -0.105 4.355 4.460 -0.001 0.000 0.278 187 C C 2.771 177.751 174.990 -0.016 0.000 1.295 187 C CA 1.657 60.744 59.018 0.115 0.000 1.738 187 C CB -1.260 26.588 27.740 0.180 0.000 1.987 187 C HN 0.660 nan 8.230 nan 0.000 0.492 188 T N 0.780 115.395 114.554 0.102 0.000 2.821 188 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 188 T C 1.471 176.177 174.700 0.009 0.000 1.046 188 T CA 1.406 63.517 62.100 0.018 0.000 1.139 188 T CB -0.388 68.564 68.868 0.140 0.000 0.871 188 T HN 0.570 nan 8.240 nan 0.000 0.454 189 F N 1.884 121.850 119.950 0.026 0.000 2.146 189 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 189 F C 1.777 177.657 175.800 0.133 0.000 1.096 189 F CA 0.978 59.043 58.000 0.107 0.000 1.275 189 F CB -0.537 38.562 39.000 0.165 0.000 1.008 189 F HN 0.038 nan 8.300 nan 0.000 0.480 190 L N -0.016 121.137 121.223 -0.117 0.000 2.201 190 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 190 L C 2.547 179.244 176.870 -0.290 0.000 1.105 190 L CA 1.184 55.867 54.840 -0.262 0.000 0.775 190 L CB -0.595 41.424 42.059 -0.067 0.000 0.913 190 L HN 0.119 nan 8.230 nan 0.000 0.440 191 R N -0.103 120.241 120.500 -0.261 0.000 2.073 191 R HA -0.224 4.116 4.340 -0.001 0.000 0.229 191 R C 2.118 178.228 176.300 -0.315 0.000 1.120 191 R CA 1.542 57.458 56.100 -0.306 0.000 0.967 191 R CB -0.690 29.338 30.300 -0.455 0.000 0.862 191 R HN 0.409 nan 8.270 nan 0.000 0.436 192 W N 0.637 121.666 121.300 -0.452 0.000 2.381 192 W HA -0.026 4.634 4.660 -0.000 0.000 0.301 192 W C 1.839 178.116 176.519 -0.402 0.000 1.205 192 W CA 1.943 59.048 57.345 -0.399 0.000 1.285 192 W CB -0.519 28.720 29.460 -0.367 0.000 1.133 192 W HN 0.180 nan 8.180 nan 0.000 0.521 193 A N 0.677 123.075 122.820 -0.704 0.000 1.933 193 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 193 A C 2.079 179.178 177.584 -0.808 0.000 1.175 193 A CA 2.359 53.825 52.037 -0.952 0.000 0.628 193 A CB -1.355 17.180 19.000 -0.776 0.000 0.814 193 A HN 0.441 nan 8.150 nan 0.000 0.444 194 A N -1.301 121.182 122.820 -0.562 0.000 2.021 194 A HA 0.159 4.479 4.320 -0.001 0.000 0.216 194 A C 1.221 178.628 177.584 -0.296 0.000 1.163 194 A CA 1.176 52.973 52.037 -0.400 0.000 0.676 194 A CB -0.028 18.879 19.000 -0.156 0.000 0.818 194 A HN 0.512 nan 8.150 nan 0.000 0.453 195 E N -0.070 119.920 120.200 -0.349 0.000 3.666 195 E HA 0.181 4.530 4.350 -0.001 0.000 0.230 195 E C -2.160 174.255 176.600 -0.308 0.000 1.235 195 E CA -1.600 54.661 56.400 -0.233 0.000 1.096 195 E CB 1.094 30.749 29.700 -0.075 0.000 1.287 195 E HN 0.211 nan 8.360 nan 0.000 0.406 196 P HA -0.197 nan 4.420 nan 0.000 0.222 196 P C 0.843 178.086 177.300 -0.095 0.000 1.147 196 P CA 0.962 63.728 63.100 -0.555 0.000 0.790 196 P CB 0.255 31.507 31.700 -0.746 0.000 0.780 197 E N -0.661 119.499 120.200 -0.066 0.000 2.502 197 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 197 E C 1.767 178.418 176.600 0.084 0.000 1.062 197 E CA 0.138 56.560 56.400 0.036 0.000 0.867 197 E CB -1.220 28.473 29.700 -0.013 0.000 0.888 197 E HN 0.368 nan 8.360 nan 0.000 0.510 198 H N 2.543 121.608 119.070 -0.008 0.000 2.267 198 H HA -0.192 4.364 4.556 -0.000 0.000 0.291 198 H C 0.741 176.115 175.328 0.076 0.000 1.094 198 H CA 2.582 58.639 56.048 0.015 0.000 1.227 198 H CB 0.106 29.856 29.762 -0.020 0.000 1.351 198 H HN 0.155 nan 8.280 nan 0.000 0.483 199 D N -0.966 119.631 120.400 0.329 0.000 2.144 199 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 199 D C 2.295 178.705 176.300 0.183 0.000 0.978 199 D CA 1.022 55.184 54.000 0.270 0.000 0.833 199 D CB -0.631 40.367 40.800 0.330 0.000 0.961 199 D HN 0.632 nan 8.370 nan 0.000 0.470 200 H N 0.672 119.779 119.070 0.061 0.000 2.395 200 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 200 H C 2.228 177.549 175.328 -0.011 0.000 1.070 200 H CA 0.924 56.988 56.048 0.026 0.000 1.356 200 H CB 0.394 30.174 29.762 0.031 0.000 1.401 200 H HN 0.073 nan 8.280 nan 0.000 0.524 201 R N 0.909 121.410 120.500 0.001 0.000 2.096 201 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 201 R C 1.899 178.154 176.300 -0.076 0.000 1.127 201 R CA 1.505 57.545 56.100 -0.100 0.000 0.968 201 R CB -0.227 30.007 30.300 -0.110 0.000 0.861 201 R HN 0.231 nan 8.270 nan 0.000 0.440 202 K N 0.493 120.852 120.400 -0.069 0.000 2.097 202 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 202 K C 2.340 178.942 176.600 0.003 0.000 1.050 202 K CA 1.260 57.516 56.287 -0.051 0.000 0.938 202 K CB -0.168 32.289 32.500 -0.072 0.000 0.718 202 K HN 0.205 nan 8.250 nan 0.000 0.442 203 R N 1.075 121.606 120.500 0.052 0.000 2.081 203 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 203 R C 2.226 178.557 176.300 0.051 0.000 1.131 203 R CA 1.357 57.502 56.100 0.075 0.000 0.960 203 R CB -0.073 30.310 30.300 0.139 0.000 0.856 203 R HN 0.144 nan 8.270 nan 0.000 0.436 204 M N -0.500 119.116 119.600 0.027 0.000 2.159 204 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 204 M C 2.257 178.539 176.300 -0.030 0.000 1.063 204 M CA 1.686 56.970 55.300 -0.028 0.000 1.110 204 M CB -0.307 32.214 32.600 -0.132 0.000 1.374 204 M HN 0.393 nan 8.290 nan 0.000 0.411 205 G N 0.552 109.332 108.800 -0.033 0.000 2.422 205 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 205 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 205 G C 1.404 176.294 174.900 -0.016 0.000 1.146 205 G CA 0.643 45.724 45.100 -0.031 0.000 0.769 205 G HN 0.357 nan 8.290 nan 0.000 0.547 206 L N 0.559 121.779 121.223 -0.004 0.000 2.046 206 L HA 0.073 4.413 4.340 -0.001 0.000 0.208 206 L C 2.673 179.544 176.870 0.002 0.000 1.077 206 L CA 1.979 56.821 54.840 0.003 0.000 0.747 206 L CB -0.435 41.632 42.059 0.012 0.000 0.896 206 L HN 0.130 nan 8.230 nan 0.000 0.432 207 K N -1.087 119.316 120.400 0.004 0.000 2.097 207 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 207 K C 2.097 178.695 176.600 -0.003 0.000 1.050 207 K CA 1.518 57.808 56.287 0.004 0.000 0.938 207 K CB -0.352 32.153 32.500 0.010 0.000 0.718 207 K HN 0.362 nan 8.250 nan 0.000 0.442 208 M N 1.314 120.908 119.600 -0.010 0.000 2.117 208 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 208 M C 1.879 178.171 176.300 -0.012 0.000 1.065 208 M CA 1.614 56.905 55.300 -0.015 0.000 1.114 208 M CB -0.345 32.241 32.600 -0.024 0.000 1.361 208 M HN 0.150 nan 8.290 nan 0.000 0.408 209 L N 0.017 121.234 121.223 -0.011 0.000 2.046 209 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 209 L C 2.462 179.329 176.870 -0.006 0.000 1.077 209 L CA 0.940 55.775 54.840 -0.010 0.000 0.747 209 L CB -0.647 41.407 42.059 -0.008 0.000 0.896 209 L HN 0.327 nan 8.230 nan 0.000 0.432 210 L N -1.363 119.859 121.223 -0.002 0.000 2.093 210 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 210 L C 2.572 179.443 176.870 0.001 0.000 1.085 210 L CA 0.900 55.740 54.840 0.001 0.000 0.755 210 L CB -0.325 41.736 42.059 0.003 0.000 0.904 210 L HN 0.317 nan 8.230 nan 0.000 0.435 211 M N -0.923 118.677 119.600 -0.000 0.000 2.200 211 M HA -0.137 4.342 4.480 -0.001 0.000 0.265 211 M C 2.133 178.434 176.300 0.000 0.000 1.066 211 M CA 1.747 57.048 55.300 0.000 0.000 1.127 211 M CB -0.170 32.430 32.600 -0.001 0.000 1.379 211 M HN 0.078 nan 8.290 nan 0.000 0.420 212 M N -0.989 118.609 119.600 -0.004 0.000 2.254 212 M HA 0.063 4.543 4.480 -0.001 0.000 0.265 212 M C 2.106 178.404 176.300 -0.004 0.000 1.066 212 M CA 1.362 56.659 55.300 -0.005 0.000 1.123 212 M CB -1.896 30.697 32.600 -0.012 0.000 1.388 212 M HN 0.422 nan 8.290 nan 0.000 0.425 213 G N -0.040 108.758 108.800 -0.003 0.000 2.471 213 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.219 213 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.219 213 G C 1.529 176.433 174.900 0.006 0.000 1.125 213 G CA 0.568 45.667 45.100 -0.001 0.000 0.775 213 G HN 0.394 nan 8.290 nan 0.000 0.548 214 L N -0.097 121.130 121.223 0.007 0.000 2.116 214 L HA 0.361 4.700 4.340 -0.001 0.000 0.200 214 L C 2.642 179.522 176.870 0.017 0.000 1.084 214 L CA 1.014 55.861 54.840 0.012 0.000 0.766 214 L CB -0.561 41.503 42.059 0.009 0.000 0.930 214 L HN 0.118 nan 8.230 nan 0.000 0.453 215 L N -0.670 120.562 121.223 0.015 0.000 2.042 215 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 215 L C 2.575 179.463 176.870 0.031 0.000 1.076 215 L CA 1.365 56.217 54.840 0.020 0.000 0.749 215 L CB -0.667 41.400 42.059 0.014 0.000 0.893 215 L HN 0.334 nan 8.230 nan 0.000 0.432 216 L N -0.086 121.151 121.223 0.023 0.000 2.017 216 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 216 L C -0.011 176.902 176.870 0.071 0.000 1.073 216 L CA 1.489 56.346 54.840 0.028 0.000 0.745 216 L CB -1.873 40.180 42.059 -0.009 0.000 0.894 216 L HN 0.257 nan 8.230 nan 0.000 0.432 217 P HA -0.164 nan 4.420 nan 0.000 0.218 217 P C 1.869 179.249 177.300 0.134 0.000 1.149 217 P CA 1.450 64.626 63.100 0.125 0.000 0.817 217 P CB 0.103 31.851 31.700 0.080 0.000 0.785 218 L N -0.700 120.571 121.223 0.080 0.000 2.027 218 L HA -0.097 4.243 4.340 -0.001 0.000 0.206 218 L C 2.730 179.639 176.870 0.064 0.000 1.074 218 L CA 1.192 56.065 54.840 0.055 0.000 0.745 218 L CB -1.125 40.953 42.059 0.031 0.000 0.898 218 L HN -0.180 nan 8.230 nan 0.000 0.433 219 V N -1.029 118.933 119.914 0.081 0.000 2.515 219 V HA -0.301 3.819 4.120 -0.001 0.000 0.250 219 V C 2.224 178.400 176.094 0.137 0.000 1.058 219 V CA 1.508 63.861 62.300 0.088 0.000 1.064 219 V CB -0.671 31.199 31.823 0.079 0.000 0.675 219 V HN 0.399 nan 8.190 nan 0.000 0.461 220 Y N 1.541 121.852 120.300 0.019 0.000 2.293 220 Y HA -0.118 4.431 4.550 -0.001 0.000 0.291 220 Y C 2.311 178.233 175.900 0.037 0.000 1.137 220 Y CA 1.002 59.112 58.100 0.017 0.000 1.202 220 Y CB -0.501 37.960 38.460 0.002 0.000 0.990 220 Y HN 0.164 nan 8.280 nan 0.000 0.537 221 A N -0.092 122.715 122.820 -0.022 0.000 1.968 221 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 221 A C 2.278 179.846 177.584 -0.026 0.000 1.169 221 A CA 1.593 53.578 52.037 -0.087 0.000 0.638 221 A CB -0.656 18.333 19.000 -0.018 0.000 0.812 221 A HN 0.531 nan 8.150 nan 0.000 0.446 222 M N -0.743 118.867 119.600 0.017 0.000 2.175 222 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 222 M C 2.300 178.676 176.300 0.126 0.000 1.063 222 M CA 1.495 56.830 55.300 0.059 0.000 1.119 222 M CB -0.207 32.422 32.600 0.048 0.000 1.377 222 M HN 0.313 nan 8.290 nan 0.000 0.415 223 K N 0.771 121.229 120.400 0.097 0.000 2.002 223 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 223 K C 1.979 178.679 176.600 0.167 0.000 1.048 223 K CA 1.488 57.872 56.287 0.161 0.000 0.930 223 K CB -0.140 32.420 32.500 0.100 0.000 0.714 223 K HN 0.235 nan 8.250 nan 0.000 0.438 224 R N -0.166 120.305 120.500 -0.048 0.000 2.096 224 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 224 R C 2.356 178.699 176.300 0.073 0.000 1.127 224 R CA 1.583 57.651 56.100 -0.054 0.000 0.968 224 R CB -1.096 29.051 30.300 -0.255 0.000 0.861 224 R HN 0.515 nan 8.270 nan 0.000 0.440 225 H N 1.613 120.679 119.070 -0.006 0.000 2.267 225 H HA -0.085 4.471 4.556 -0.001 0.000 0.297 225 H C 1.869 177.214 175.328 0.028 0.000 1.080 225 H CA 1.954 58.005 56.048 0.006 0.000 1.278 225 H CB 0.202 29.962 29.762 -0.003 0.000 1.365 225 H HN -0.128 nan 8.280 nan 0.000 0.489 226 K N -0.057 120.386 120.400 0.072 0.000 2.026 226 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 226 K C 2.228 178.765 176.600 -0.105 0.000 1.048 226 K CA 1.457 57.717 56.287 -0.044 0.000 0.929 226 K CB -0.929 31.591 32.500 0.033 0.000 0.713 226 K HN 0.473 nan 8.250 nan 0.000 0.439 227 W N 2.047 123.309 121.300 -0.062 0.000 2.525 227 W HA -0.125 4.534 4.660 -0.001 0.000 0.259 227 W C 2.413 178.889 176.519 -0.071 0.000 1.253 227 W CA 1.487 58.799 57.345 -0.055 0.000 1.262 227 W CB -0.495 28.942 29.460 -0.037 0.000 1.122 227 W HN 0.193 nan 8.180 nan 0.000 0.607 228 S N -0.681 115.060 115.700 0.068 0.000 2.400 228 S HA -0.211 4.259 4.470 -0.001 0.000 0.232 228 S C 1.776 176.359 174.600 -0.028 0.000 1.025 228 S CA 1.501 59.706 58.200 0.009 0.000 0.993 228 S CB -1.067 62.101 63.200 -0.053 0.000 0.808 228 S HN 0.090 nan 8.310 nan 0.000 0.478 229 V N 1.937 121.799 119.914 -0.086 0.000 2.332 229 V HA -0.132 3.988 4.120 -0.001 0.000 0.248 229 V C 2.515 178.568 176.094 -0.067 0.000 1.055 229 V CA 1.927 64.169 62.300 -0.097 0.000 1.038 229 V CB -0.741 30.997 31.823 -0.143 0.000 0.651 229 V HN 0.502 nan 8.190 nan 0.000 0.450 230 L N -1.057 120.128 121.223 -0.063 0.000 2.127 230 L HA -0.010 4.330 4.340 -0.001 0.000 0.203 230 L C 2.588 179.494 176.870 0.061 0.000 1.080 230 L CA 0.858 55.685 54.840 -0.021 0.000 0.768 230 L CB -0.571 41.447 42.059 -0.068 0.000 0.924 230 L HN 0.162 nan 8.230 nan 0.000 0.444 231 K N 0.412 120.878 120.400 0.111 0.000 2.209 231 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 231 K C 2.026 178.656 176.600 0.050 0.000 1.048 231 K CA 1.602 57.950 56.287 0.102 0.000 0.940 231 K CB -0.307 32.260 32.500 0.111 0.000 0.729 231 K HN 0.407 nan 8.250 nan 0.000 0.451 232 S N 0.370 116.086 115.700 0.027 0.000 2.539 232 S HA 0.050 4.520 4.470 -0.001 0.000 0.221 232 S C 0.690 175.293 174.600 0.006 0.000 0.987 232 S CA -0.707 57.501 58.200 0.012 0.000 0.929 232 S CB -0.049 63.152 63.200 0.002 0.000 0.832 232 S HN 0.273 nan 8.310 nan 0.000 0.492 233 R N 1.646 122.149 120.500 0.004 0.000 2.643 233 R HA 0.365 4.705 4.340 -0.001 0.000 0.270 233 R C -0.853 175.451 176.300 0.006 0.000 1.061 233 R CA -0.133 55.966 56.100 -0.002 0.000 1.107 233 R CB 0.288 30.582 30.300 -0.010 0.000 0.999 233 R HN 0.122 nan 8.270 nan 0.000 0.460 234 K N 2.831 123.233 120.400 0.004 0.000 2.318 234 K HA 0.465 4.785 4.320 -0.001 0.000 0.249 234 K C -0.831 175.776 176.600 0.012 0.000 0.942 234 K CA -0.803 55.489 56.287 0.010 0.000 0.808 234 K CB 2.086 34.592 32.500 0.010 0.000 1.189 234 K HN 0.420 nan 8.250 nan 0.000 0.428 235 L N 1.154 122.388 121.223 0.018 0.000 2.333 235 L HA 0.834 5.174 4.340 -0.001 0.000 0.269 235 L C -0.657 176.238 176.870 0.041 0.000 1.010 235 L CA -1.097 53.759 54.840 0.026 0.000 0.818 235 L CB 2.000 44.071 42.059 0.020 0.000 1.306 235 L HN 0.728 nan 8.230 nan 0.000 0.430 236 A N 1.319 124.175 122.820 0.059 0.000 2.455 236 A HA 0.617 4.936 4.320 -0.001 0.000 0.300 236 A C -2.040 175.632 177.584 0.147 0.000 1.040 236 A CA -0.379 51.706 52.037 0.081 0.000 0.697 236 A CB 1.418 20.447 19.000 0.048 0.000 1.265 236 A HN 0.544 nan 8.150 nan 0.000 0.407 237 Y N 3.009 123.308 120.300 -0.001 0.000 2.334 237 Y HA 0.577 5.126 4.550 -0.001 0.000 0.336 237 Y C -0.029 175.870 175.900 -0.001 0.000 0.960 237 Y CA -1.376 56.724 58.100 -0.001 0.000 1.164 237 Y CB 1.141 39.601 38.460 -0.000 0.000 1.155 237 Y HN 0.595 nan 8.280 nan 0.000 0.478 238 R N 7.389 127.775 120.500 -0.190 0.000 2.868 238 R HA 0.280 4.620 4.340 -0.001 0.000 0.289 238 R C -2.678 173.417 176.300 -0.342 0.000 1.443 238 R CA -1.454 54.498 56.100 -0.248 0.000 1.651 238 R CB 0.261 30.504 30.300 -0.096 0.000 1.242 238 R HN 0.569 nan 8.270 nan 0.000 0.621 239 P HA 0.227 nan 4.420 nan 0.000 0.275 239 P C -2.081 175.091 177.300 -0.215 0.000 1.228 239 P CA -0.844 62.008 63.100 -0.413 0.000 0.786 239 P CB 0.401 31.764 31.700 -0.561 0.000 0.927 240 P HA 0.260 nan 4.420 nan 0.000 0.272 240 P C -1.195 176.064 177.300 -0.068 0.000 1.240 240 P CA -0.018 63.035 63.100 -0.078 0.000 0.791 240 P CB 1.548 33.220 31.700 -0.047 0.000 0.978 241 K N 0.000 120.369 120.400 -0.051 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 241 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 241 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543