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 1iiw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSAMALKVGV VGNPPFVFYG XXXXXAFTGI SLDVWRAVAE SQKWNSEYVR DATA SEQUENCE QNSISAGITA VAEGELDILI GPISVTPERA AIEGITFTQP YFSSGIGLLI DATA SEQUENCE PGTATPLFRS VGDLKNKEVA VVRDTTAVDW ANFYQADVRE TNNLTAAITL DATA SEQUENCE LQKKQVEAVM FDRPALIYYT RQNPNLNLEV TEIRVSLEPY GFVLKENSPL DATA SEQUENCE QKTINVEMLN LLYSRVIAEF TERWLG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.126 45.100 0.044 0.000 0.502 2 S N 0.295 116.016 115.700 0.035 0.000 2.631 2 S HA 0.384 4.854 4.470 0.000 0.000 0.217 2 S C 1.482 176.098 174.600 0.027 0.000 0.958 2 S CA 0.421 58.638 58.200 0.028 0.000 0.920 2 S CB 0.135 63.347 63.200 0.021 0.000 0.776 2 S HN 1.248 nan 8.310 nan 0.000 0.517 3 A N 1.874 124.717 122.820 0.038 0.000 2.498 3 A HA 0.358 4.678 4.320 0.000 0.000 0.239 3 A C 0.398 177.989 177.584 0.011 0.000 1.068 3 A CA -0.247 51.809 52.037 0.032 0.000 0.766 3 A CB -0.207 nan 19.000 nan 0.000 1.003 3 A HN 0.550 nan 8.150 nan 0.000 0.497 4 M N 2.562 122.155 119.600 -0.012 0.000 2.240 4 M HA 0.259 4.739 4.480 0.000 0.000 0.346 4 M C 0.515 176.782 176.300 -0.055 0.000 1.236 4 M CA 0.413 55.692 55.300 -0.035 0.000 0.986 4 M CB 0.139 32.709 32.600 -0.050 0.000 1.786 4 M HN 0.856 nan 8.290 nan 0.000 0.457 5 A N 6.123 128.909 122.820 -0.056 0.000 2.371 5 A HA 0.510 4.830 4.320 0.000 0.000 0.257 5 A C -0.518 176.990 177.584 -0.126 0.000 1.089 5 A CA -0.669 51.324 52.037 -0.072 0.000 0.794 5 A CB 0.268 19.230 19.000 -0.064 0.000 1.029 5 A HN 0.929 nan 8.150 nan 0.000 0.488 6 L N 1.666 122.799 121.223 -0.149 0.000 2.349 6 L HA 0.228 4.568 4.340 0.000 0.000 0.275 6 L C 0.495 177.225 176.870 -0.233 0.000 1.115 6 L CA -0.142 54.576 54.840 -0.204 0.000 0.820 6 L CB 0.857 42.794 42.059 -0.203 0.000 1.135 6 L HN 0.673 nan 8.230 nan 0.000 0.445 7 K N 2.555 122.810 120.400 -0.241 0.000 2.273 7 K HA 0.290 4.610 4.320 0.000 0.000 0.287 7 K C -0.982 175.411 176.600 -0.343 0.000 1.089 7 K CA -0.285 55.849 56.287 -0.254 0.000 0.909 7 K CB 0.878 33.264 32.500 -0.189 0.000 1.123 7 K HN 0.284 nan 8.250 nan 0.000 0.473 8 V N 3.336 122.990 119.914 -0.433 0.000 2.294 8 V HA 0.243 4.363 4.120 0.000 0.000 0.272 8 V C 0.729 176.578 176.094 -0.407 0.000 1.027 8 V CA -1.030 60.938 62.300 -0.552 0.000 0.823 8 V CB 1.075 32.425 31.823 -0.788 0.000 1.030 8 V HN 0.851 nan 8.190 nan 0.000 0.457 9 G N 3.731 112.311 108.800 -0.367 0.000 2.442 9 G HA2 0.480 4.440 3.960 0.000 0.000 0.249 9 G HA3 0.480 4.440 3.960 0.000 0.000 0.249 9 G C -0.619 174.087 174.900 -0.323 0.000 1.263 9 G CA -0.136 44.793 45.100 -0.284 0.000 0.846 9 G HN 0.564 nan 8.290 nan 0.000 0.555 10 V N 2.089 121.834 119.914 -0.281 0.000 2.531 10 V HA 0.659 4.779 4.120 0.000 0.000 0.301 10 V C -0.404 175.678 176.094 -0.019 0.000 1.034 10 V CA -0.749 61.399 62.300 -0.254 0.000 0.865 10 V CB 1.457 32.956 31.823 -0.541 0.000 0.995 10 V HN 0.683 nan 8.190 nan 0.000 0.424 11 V N 3.508 123.428 119.914 0.010 0.000 3.012 11 V HA 1.049 5.169 4.120 0.000 0.000 0.307 11 V C -0.098 176.041 176.094 0.075 0.000 1.166 11 V CA 0.710 63.072 62.300 0.104 0.000 0.974 11 V CB 1.970 33.807 31.823 0.025 0.000 1.040 11 V HN 1.584 nan 8.190 nan 0.000 0.428 12 G N 4.288 113.174 108.800 0.143 0.000 2.351 12 G HA2 0.121 4.081 3.960 0.000 0.000 0.353 12 G HA3 0.121 4.081 3.960 0.000 0.000 0.353 12 G C -1.772 173.157 174.900 0.048 0.000 1.358 12 G CA -0.482 44.644 45.100 0.043 0.000 0.995 12 G HN 0.886 nan 8.290 nan 0.000 0.611 13 N N -0.021 118.676 118.700 -0.005 0.000 2.453 13 N HA 0.635 5.375 4.740 0.000 0.000 0.290 13 N C -2.957 172.363 175.510 -0.317 0.000 1.250 13 N CA -1.253 51.743 53.050 -0.089 0.000 0.815 13 N CB 2.477 41.002 38.487 0.064 0.000 1.381 13 N HN 0.221 nan 8.380 nan 0.000 0.510 14 P HA 0.086 nan 4.420 nan 0.000 0.269 14 P C -1.913 175.018 177.300 -0.616 0.000 1.215 14 P CA -0.680 61.700 63.100 -1.201 0.000 0.780 14 P CB 0.353 31.242 31.700 -1.351 0.000 0.898 15 P HA 0.067 nan 4.420 nan 0.000 0.257 15 P C 0.588 177.305 177.300 -0.971 0.000 1.281 15 P CA 0.520 63.012 63.100 -1.014 0.000 0.826 15 P CB -0.041 31.290 31.700 -0.614 0.000 1.237 16 F N -0.022 119.575 119.950 -0.589 0.000 2.335 16 F HA 0.034 4.561 4.527 0.000 0.000 0.296 16 F C 1.267 176.795 175.800 -0.453 0.000 1.091 16 F CA 0.918 58.659 58.000 -0.432 0.000 1.399 16 F CB 0.145 38.972 39.000 -0.288 0.000 1.067 16 F HN -0.303 nan 8.300 nan 0.000 0.520 17 V N -0.119 119.533 119.914 -0.437 0.000 2.668 17 V HA 0.318 4.438 4.120 0.000 0.000 0.304 17 V C -1.171 174.462 176.094 -0.767 0.000 1.071 17 V CA -0.950 61.068 62.300 -0.470 0.000 0.894 17 V CB 2.100 33.709 31.823 -0.357 0.000 1.008 17 V HN -0.169 nan 8.190 nan 0.000 0.425 18 F N 3.337 122.919 119.950 -0.613 0.000 2.532 18 F HA 0.678 5.205 4.527 0.000 0.000 0.321 18 F C -0.584 174.857 175.800 -0.600 0.000 1.089 18 F CA -0.796 56.891 58.000 -0.521 0.000 0.926 18 F CB 1.925 40.737 39.000 -0.313 0.000 1.168 18 F HN 0.361 nan 8.300 nan 0.000 0.459 19 Y N 1.130 121.473 120.300 0.071 0.000 2.328 19 Y HA 0.615 5.165 4.550 0.000 0.000 0.337 19 Y C 0.615 176.444 175.900 -0.119 0.000 0.966 19 Y CA -0.984 57.043 58.100 -0.122 0.000 1.136 19 Y CB 1.383 39.780 38.460 -0.104 0.000 1.170 19 Y HN 0.714 nan 8.280 nan 0.000 0.470 27 F N 1.392 121.282 119.950 -0.099 0.000 2.585 27 F HA 0.587 5.114 4.527 0.000 0.000 0.319 27 F C 0.278 175.955 175.800 -0.206 0.000 1.165 27 F CA 0.306 58.192 58.000 -0.190 0.000 0.949 27 F CB 2.478 41.273 39.000 -0.343 0.000 1.218 27 F HN 0.303 nan 8.300 nan 0.000 0.453 28 T N -0.228 114.315 114.554 -0.018 0.000 2.778 28 T HA 0.981 5.331 4.350 0.000 0.000 0.293 28 T C -0.201 174.396 174.700 -0.171 0.000 1.144 28 T CA -0.631 61.428 62.100 -0.067 0.000 1.010 28 T CB 1.693 70.533 68.868 -0.047 0.000 1.325 28 T HN 1.473 nan 8.240 nan 0.000 0.515 29 G N -0.523 107.984 108.800 -0.490 0.000 2.423 29 G HA2 0.069 4.029 3.960 0.000 0.000 0.684 29 G HA3 0.069 4.029 3.960 0.000 0.000 0.684 29 G C 0.365 174.868 174.900 -0.662 0.000 1.309 29 G CA -0.352 44.164 45.100 -0.973 0.000 0.950 29 G HN 0.964 nan 8.290 nan 0.000 0.587 30 I N 0.521 120.627 120.570 -0.773 0.000 2.151 30 I HA -0.233 3.937 4.170 0.000 0.000 0.243 30 I C 2.948 179.099 176.117 0.056 0.000 1.080 30 I CA 2.272 63.420 61.300 -0.254 0.000 1.339 30 I CB -0.515 37.202 38.000 -0.472 0.000 1.039 30 I HN 0.518 nan 8.210 nan 0.000 0.409 31 S N 0.670 116.471 115.700 0.169 0.000 2.370 31 S HA -0.104 4.366 4.470 0.000 0.000 0.226 31 S C 1.952 176.652 174.600 0.167 0.000 1.033 31 S CA 1.060 59.437 58.200 0.294 0.000 1.011 31 S CB -0.222 63.156 63.200 0.296 0.000 0.852 31 S HN 0.279 nan 8.310 nan 0.000 0.457 32 L N 1.788 123.020 121.223 0.015 0.000 2.093 32 L HA -0.073 4.267 4.340 0.000 0.000 0.208 32 L C 1.880 178.746 176.870 -0.006 0.000 1.085 32 L CA 1.613 56.460 54.840 0.012 0.000 0.755 32 L CB -1.463 40.551 42.059 -0.076 0.000 0.904 32 L HN 0.249 nan 8.230 nan 0.000 0.435 33 D N -0.531 119.770 120.400 -0.165 0.000 2.144 33 D HA -0.121 4.519 4.640 0.000 0.000 0.200 33 D C 2.363 178.420 176.300 -0.405 0.000 0.978 33 D CA 0.799 54.491 54.000 -0.514 0.000 0.833 33 D CB 0.107 40.228 40.800 -1.132 0.000 0.961 33 D HN 0.102 nan 8.370 nan 0.000 0.470 34 V N 0.839 120.735 119.914 -0.031 0.000 2.270 34 V HA -0.182 3.938 4.120 0.000 0.000 0.245 34 V C 2.219 178.481 176.094 0.279 0.000 1.043 34 V CA 1.392 63.852 62.300 0.266 0.000 1.014 34 V CB -0.564 31.384 31.823 0.209 0.000 0.645 34 V HN 0.403 nan 8.190 nan 0.000 0.447 35 W N 1.368 122.791 121.300 0.205 0.000 2.335 35 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 35 W C 2.596 179.208 176.519 0.155 0.000 1.213 35 W CA 1.843 59.299 57.345 0.185 0.000 1.274 35 W CB -0.283 29.175 29.460 -0.004 0.000 1.148 35 W HN 0.175 nan 8.180 nan 0.000 0.498 36 R N 0.299 120.726 120.500 -0.121 0.000 2.091 36 R HA -0.154 4.186 4.340 0.000 0.000 0.238 36 R C 2.539 178.722 176.300 -0.195 0.000 1.136 36 R CA 1.740 57.730 56.100 -0.184 0.000 0.959 36 R CB -0.904 29.395 30.300 -0.002 0.000 0.856 36 R HN 0.194 nan 8.270 nan 0.000 0.437 37 A N 0.646 123.418 122.820 -0.080 0.000 1.902 37 A HA -0.122 4.198 4.320 0.000 0.000 0.217 37 A C 2.357 179.865 177.584 -0.126 0.000 1.181 37 A CA 1.408 53.440 52.037 -0.007 0.000 0.623 37 A CB -0.498 18.621 19.000 0.198 0.000 0.818 37 A HN 0.119 nan 8.150 nan 0.000 0.443 38 V N -0.222 119.572 119.914 -0.200 0.000 2.295 38 V HA -0.240 3.880 4.120 0.000 0.000 0.246 38 V C 3.070 178.841 176.094 -0.538 0.000 1.049 38 V CA 1.973 64.090 62.300 -0.304 0.000 1.024 38 V CB -1.243 30.452 31.823 -0.214 0.000 0.648 38 V HN 0.621 nan 8.190 nan 0.000 0.447 39 A N -0.176 122.219 122.820 -0.708 0.000 1.877 39 A HA -0.261 4.059 4.320 0.000 0.000 0.216 39 A C 2.139 179.523 177.584 -0.333 0.000 1.186 39 A CA 2.015 53.750 52.037 -0.504 0.000 0.620 39 A CB -0.532 18.175 19.000 -0.489 0.000 0.822 39 A HN 0.633 nan 8.150 nan 0.000 0.443 40 E N 0.328 120.378 120.200 -0.250 0.000 2.077 40 E HA -0.166 4.184 4.350 0.000 0.000 0.193 40 E C 2.283 178.764 176.600 -0.198 0.000 0.989 40 E CA 1.534 57.839 56.400 -0.158 0.000 0.800 40 E CB -0.241 29.404 29.700 -0.092 0.000 0.746 40 E HN 0.796 nan 8.360 nan 0.000 0.452 41 S N 0.498 116.049 115.700 -0.247 0.000 2.442 41 S HA -0.147 4.323 4.470 0.000 0.000 0.236 41 S C 1.670 176.070 174.600 -0.333 0.000 1.007 41 S CA 0.829 58.886 58.200 -0.239 0.000 0.965 41 S CB 0.052 63.124 63.200 -0.213 0.000 0.773 41 S HN 0.112 nan 8.310 nan 0.000 0.504 42 Q N 0.114 119.585 119.800 -0.548 0.000 2.247 42 Q HA 0.287 4.627 4.340 0.000 0.000 0.211 42 Q C 0.820 176.533 176.000 -0.479 0.000 0.861 42 Q CA 0.876 56.244 55.803 -0.725 0.000 0.949 42 Q CB 0.174 27.896 28.738 -1.693 0.000 1.115 42 Q HN 0.827 nan 8.270 nan 0.000 0.507 43 K N 0.245 120.481 120.400 -0.273 0.000 3.125 43 K HA -0.154 4.166 4.320 0.000 0.000 0.268 43 K C -0.564 176.095 176.600 0.099 0.000 1.078 43 K CA 1.045 57.291 56.287 -0.068 0.000 0.775 43 K CB -2.813 29.668 32.500 -0.031 0.000 1.253 43 K HN 0.245 nan 8.250 nan 0.000 0.486 44 W N 0.730 122.005 121.300 -0.043 0.000 2.313 44 W HA 0.597 5.257 4.660 0.000 0.000 0.328 44 W C 0.437 176.953 176.519 -0.004 0.000 1.197 44 W CA -1.319 56.015 57.345 -0.019 0.000 1.235 44 W CB 0.689 30.136 29.460 -0.022 0.000 1.158 44 W HN 0.403 nan 8.180 nan 0.000 0.578 45 N N 1.054 119.888 118.700 0.223 0.000 2.443 45 N HA 0.403 5.143 4.740 0.000 0.000 0.295 45 N C -0.929 174.627 175.510 0.077 0.000 1.076 45 N CA -0.325 52.795 53.050 0.117 0.000 0.919 45 N CB 1.732 40.257 38.487 0.063 0.000 1.176 45 N HN 0.081 nan 8.380 nan 0.000 0.487 46 S N 0.242 115.950 115.700 0.014 0.000 2.526 46 S HA 0.315 4.785 4.470 0.000 0.000 0.293 46 S C -0.558 173.830 174.600 -0.352 0.000 1.092 46 S CA -0.827 57.265 58.200 -0.181 0.000 0.980 46 S CB 2.256 65.305 63.200 -0.251 0.000 1.048 46 S HN 0.535 nan 8.310 nan 0.000 0.483 47 E N 2.051 122.002 120.200 -0.416 0.000 2.186 47 E HA 0.315 4.665 4.350 0.000 0.000 0.255 47 E C -1.596 174.773 176.600 -0.385 0.000 0.881 47 E CA -0.471 55.760 56.400 -0.281 0.000 0.752 47 E CB 0.635 30.246 29.700 -0.149 0.000 1.176 47 E HN 0.621 nan 8.360 nan 0.000 0.421 48 Y N 2.201 122.468 120.300 -0.054 0.000 2.304 48 Y HA 0.353 4.903 4.550 0.000 0.000 0.328 48 Y C -0.003 175.809 175.900 -0.147 0.000 1.123 48 Y CA -0.616 57.356 58.100 -0.212 0.000 1.218 48 Y CB 1.380 39.669 38.460 -0.285 0.000 1.207 48 Y HN 0.188 nan 8.280 nan 0.000 0.495 49 V N 4.582 124.427 119.914 -0.115 0.000 2.488 49 V HA 0.315 4.435 4.120 0.000 0.000 0.293 49 V C -0.208 175.845 176.094 -0.069 0.000 1.027 49 V CA -1.266 61.015 62.300 -0.031 0.000 0.862 49 V CB 1.380 33.165 31.823 -0.063 0.000 1.008 49 V HN 0.732 nan 8.190 nan 0.000 0.428 50 R N 3.785 124.360 120.500 0.126 0.000 2.570 50 R HA 0.223 4.563 4.340 0.000 0.000 0.277 50 R C -0.473 175.837 176.300 0.016 0.000 1.039 50 R CA -0.118 56.068 56.100 0.143 0.000 1.065 50 R CB 0.580 31.036 30.300 0.260 0.000 0.964 50 R HN 0.637 nan 8.270 nan 0.000 0.428 51 Q N 2.435 122.228 119.800 -0.010 0.000 2.266 51 Q HA 0.048 4.389 4.340 0.000 0.000 0.261 51 Q C 0.231 176.211 176.000 -0.033 0.000 0.985 51 Q CA -0.438 55.344 55.803 -0.034 0.000 0.873 51 Q CB 1.725 30.432 28.738 -0.051 0.000 1.306 51 Q HN 0.724 nan 8.270 nan 0.000 0.447 52 N N 1.123 119.801 118.700 -0.036 0.000 2.058 52 N HA -0.165 4.575 4.740 0.000 0.000 0.191 52 N C 0.028 175.528 175.510 -0.018 0.000 1.037 52 N CA 1.657 54.686 53.050 -0.035 0.000 0.848 52 N CB 0.405 38.874 38.487 -0.030 0.000 1.021 52 N HN 0.554 nan 8.380 nan 0.000 0.422 53 S N -2.252 113.441 115.700 -0.012 0.000 2.685 53 S HA 0.394 4.864 4.470 0.000 0.000 0.282 53 S C 0.909 175.505 174.600 -0.006 0.000 1.159 53 S CA -0.818 57.383 58.200 0.002 0.000 0.833 53 S CB 0.311 63.514 63.200 0.005 0.000 1.151 53 S HN 0.103 nan 8.310 nan 0.000 0.485 54 I N 1.191 121.762 120.570 0.001 0.000 2.226 54 I HA -0.158 4.012 4.170 0.000 0.000 0.245 54 I C 2.506 178.615 176.117 -0.013 0.000 1.100 54 I CA 1.400 62.697 61.300 -0.006 0.000 1.374 54 I CB -0.483 37.523 38.000 0.010 0.000 1.057 54 I HN 0.693 nan 8.210 nan 0.000 0.413 55 S N 0.660 116.356 115.700 -0.005 0.000 2.368 55 S HA -0.121 4.349 4.470 0.000 0.000 0.224 55 S C 2.245 176.830 174.600 -0.025 0.000 1.029 55 S CA 1.244 59.438 58.200 -0.010 0.000 0.988 55 S CB -0.298 62.900 63.200 -0.003 0.000 0.838 55 S HN 0.536 nan 8.310 nan 0.000 0.462 56 A N 1.449 124.254 122.820 -0.025 0.000 1.933 56 A HA 0.077 4.397 4.320 0.000 0.000 0.218 56 A C 2.303 179.857 177.584 -0.049 0.000 1.175 56 A CA 1.695 53.712 52.037 -0.033 0.000 0.628 56 A CB -1.312 17.671 19.000 -0.029 0.000 0.814 56 A HN 0.517 nan 8.150 nan 0.000 0.444 57 G N -0.145 108.622 108.800 -0.055 0.000 2.408 57 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 57 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 57 G C 1.512 176.354 174.900 -0.097 0.000 1.150 57 G CA 1.025 46.077 45.100 -0.081 0.000 0.776 57 G HN 0.471 nan 8.290 nan 0.000 0.542 58 I N 0.868 121.386 120.570 -0.086 0.000 2.252 58 I HA -0.149 4.021 4.170 0.000 0.000 0.245 58 I C 2.939 179.004 176.117 -0.086 0.000 1.102 58 I CA 1.343 62.581 61.300 -0.103 0.000 1.385 58 I CB -0.425 37.524 38.000 -0.085 0.000 1.064 58 I HN 0.081 nan 8.210 nan 0.000 0.414 59 T N 0.828 115.344 114.554 -0.063 0.000 2.788 59 T HA -0.150 4.201 4.350 0.000 0.000 0.268 59 T C 2.032 176.695 174.700 -0.063 0.000 1.044 59 T CA 1.414 63.481 62.100 -0.054 0.000 1.139 59 T CB -0.280 68.563 68.868 -0.041 0.000 0.867 59 T HN 0.477 nan 8.240 nan 0.000 0.454 60 A N 0.768 123.545 122.820 -0.072 0.000 1.972 60 A HA -0.018 4.302 4.320 0.000 0.000 0.219 60 A C 2.521 180.049 177.584 -0.094 0.000 1.169 60 A CA 1.126 53.115 52.037 -0.079 0.000 0.635 60 A CB -0.761 18.188 19.000 -0.085 0.000 0.810 60 A HN 0.383 nan 8.150 nan 0.000 0.446 61 V N -0.510 119.340 119.914 -0.108 0.000 2.407 61 V HA -0.138 3.982 4.120 0.000 0.000 0.245 61 V C 2.999 179.036 176.094 -0.095 0.000 1.041 61 V CA 1.619 63.848 62.300 -0.119 0.000 1.040 61 V CB -1.012 30.724 31.823 -0.146 0.000 0.671 61 V HN 0.584 nan 8.190 nan 0.000 0.455 62 A N 0.277 123.048 122.820 -0.082 0.000 1.933 62 A HA -0.155 4.165 4.320 0.000 0.000 0.218 62 A C 2.135 179.687 177.584 -0.054 0.000 1.175 62 A CA 1.901 53.901 52.037 -0.063 0.000 0.628 62 A CB -0.579 18.389 19.000 -0.053 0.000 0.814 62 A HN 0.625 nan 8.150 nan 0.000 0.444 63 E N -1.143 119.024 120.200 -0.056 0.000 2.494 63 E HA 0.343 4.693 4.350 0.000 0.000 0.193 63 E C 1.563 178.131 176.600 -0.054 0.000 1.074 63 E CA 1.023 57.394 56.400 -0.049 0.000 0.867 63 E CB -1.486 28.186 29.700 -0.046 0.000 0.924 63 E HN 1.905 nan 8.360 nan 0.000 0.502 64 G N 0.403 109.164 108.800 -0.064 0.000 2.168 64 G HA2 -0.402 3.558 3.960 0.000 0.000 0.263 64 G HA3 -0.402 3.558 3.960 0.000 0.000 0.263 64 G C 1.046 175.899 174.900 -0.078 0.000 0.977 64 G CA 0.768 45.826 45.100 -0.070 0.000 0.659 64 G HN 0.599 nan 8.290 nan 0.000 0.533 65 E N -0.739 119.415 120.200 -0.078 0.000 2.208 65 E HA 0.207 4.557 4.350 0.000 0.000 0.193 65 E C 1.175 177.713 176.600 -0.104 0.000 0.988 65 E CA 0.576 56.927 56.400 -0.081 0.000 0.828 65 E CB 0.197 29.854 29.700 -0.072 0.000 0.763 65 E HN 0.583 nan 8.360 nan 0.000 0.478 66 L N 0.342 121.492 121.223 -0.122 0.000 2.354 66 L HA 0.243 4.583 4.340 0.000 0.000 0.264 66 L C 0.378 177.145 176.870 -0.171 0.000 1.008 66 L CA -0.694 54.050 54.840 -0.160 0.000 0.819 66 L CB 1.959 43.910 42.059 -0.179 0.000 1.339 66 L HN -0.147 nan 8.230 nan 0.000 0.420 67 D N 1.022 121.295 120.400 -0.211 0.000 2.277 67 D HA 0.259 4.899 4.640 0.000 0.000 0.209 67 D C 0.013 176.173 176.300 -0.233 0.000 0.970 67 D CA 1.172 55.046 54.000 -0.209 0.000 0.874 67 D CB 1.606 42.265 40.800 -0.235 0.000 0.982 67 D HN 0.266 nan 8.370 nan 0.000 0.504 68 I N 0.358 120.738 120.570 -0.317 0.000 2.787 68 I HA 0.197 4.367 4.170 0.000 0.000 0.294 68 I C -2.108 173.760 176.117 -0.415 0.000 1.365 68 I CA -0.851 60.236 61.300 -0.355 0.000 1.029 68 I CB 2.479 40.195 38.000 -0.474 0.000 1.313 68 I HN -0.299 nan 8.210 nan 0.000 0.431 69 L N 8.338 129.356 121.223 -0.342 0.000 2.298 69 L HA 0.650 4.990 4.340 0.000 0.000 0.284 69 L C -0.771 175.867 176.870 -0.387 0.000 1.013 69 L CA -0.298 54.347 54.840 -0.325 0.000 0.824 69 L CB 1.242 43.171 42.059 -0.217 0.000 1.221 69 L HN 0.468 nan 8.230 nan 0.000 0.418 70 I N 2.154 122.397 120.570 -0.544 0.000 2.750 70 I HA 1.086 5.256 4.170 0.000 0.000 0.308 70 I C 0.287 176.244 176.117 -0.267 0.000 1.016 70 I CA -0.315 60.529 61.300 -0.761 0.000 1.098 70 I CB 1.878 39.120 38.000 -1.264 0.000 1.279 70 I HN 0.779 nan 8.210 nan 0.000 0.454 71 G N 3.509 112.326 108.800 0.028 0.000 2.369 71 G HA2 0.121 4.081 3.960 0.000 0.000 0.295 71 G HA3 0.121 4.081 3.960 0.000 0.000 0.295 71 G C -3.190 171.750 174.900 0.066 0.000 1.298 71 G CA -0.682 44.452 45.100 0.057 0.000 0.940 71 G HN 0.577 nan 8.290 nan 0.000 0.536 72 P HA 0.346 nan 4.420 nan 0.000 0.225 72 P C -0.204 176.545 177.300 -0.919 0.000 1.813 72 P CA -0.037 62.291 63.100 -1.286 0.000 1.013 72 P CB -0.540 30.161 31.700 -1.664 0.000 1.961 73 I N 0.681 121.088 120.570 -0.272 0.000 2.291 73 I HA 0.103 4.273 4.170 0.000 0.000 0.292 73 I C 0.762 177.005 176.117 0.209 0.000 1.064 73 I CA -0.240 61.083 61.300 0.038 0.000 1.269 73 I CB 0.472 38.603 38.000 0.217 0.000 1.418 73 I HN 0.024 nan 8.210 nan 0.000 0.485 74 S N 5.110 120.913 115.700 0.171 0.000 2.537 74 S HA 0.133 4.603 4.470 0.000 0.000 0.286 74 S C 0.244 174.826 174.600 -0.031 0.000 1.299 74 S CA -0.633 57.665 58.200 0.163 0.000 1.067 74 S CB 0.823 64.099 63.200 0.128 0.000 0.864 74 S HN 0.350 nan 8.310 nan 0.000 0.494 75 V N 4.991 124.751 119.914 -0.257 0.000 2.387 75 V HA 0.295 4.416 4.120 0.000 0.000 0.260 75 V C 0.845 176.701 176.094 -0.396 0.000 1.054 75 V CA -0.415 61.433 62.300 -0.754 0.000 0.967 75 V CB -0.224 31.181 31.823 -0.696 0.000 1.036 75 V HN 1.013 nan 8.190 nan 0.000 0.481 76 T N 2.717 117.083 114.554 -0.312 0.000 2.942 76 T HA 0.542 4.892 4.350 0.000 0.000 0.289 76 T C -1.981 172.648 174.700 -0.118 0.000 1.044 76 T CA -2.152 59.860 62.100 -0.147 0.000 1.023 76 T CB 2.392 71.215 68.868 -0.074 0.000 1.123 76 T HN 0.267 nan 8.240 nan 0.000 0.512 77 P HA 0.030 nan 4.420 nan 0.000 0.215 77 P C 1.864 179.150 177.300 -0.024 0.000 1.153 77 P CA 1.955 65.020 63.100 -0.058 0.000 0.853 77 P CB -0.197 31.462 31.700 -0.069 0.000 0.788 78 E N 0.575 120.755 120.200 -0.033 0.000 2.077 78 E HA -0.231 4.119 4.350 0.000 0.000 0.193 78 E C 2.050 178.676 176.600 0.043 0.000 0.989 78 E CA 1.448 57.842 56.400 -0.009 0.000 0.800 78 E CB -1.240 28.440 29.700 -0.034 0.000 0.746 78 E HN 0.308 nan 8.360 nan 0.000 0.452 79 R N -0.488 120.064 120.500 0.087 0.000 2.090 79 R HA 0.171 4.511 4.340 0.000 0.000 0.228 79 R C 2.759 179.245 176.300 0.311 0.000 1.110 79 R CA 1.005 57.231 56.100 0.210 0.000 0.973 79 R CB -0.175 30.335 30.300 0.350 0.000 0.869 79 R HN 0.416 nan 8.270 nan 0.000 0.440 80 A N 0.974 123.959 122.820 0.275 0.000 2.067 80 A HA 0.013 4.333 4.320 0.000 0.000 0.219 80 A C 2.146 179.816 177.584 0.145 0.000 1.158 80 A CA 1.355 53.559 52.037 0.278 0.000 0.661 80 A CB -0.268 18.809 19.000 0.128 0.000 0.801 80 A HN 0.361 nan 8.150 nan 0.000 0.452 81 A N -0.452 122.421 122.820 0.089 0.000 2.167 81 A HA 0.294 4.614 4.320 0.000 0.000 0.214 81 A C 0.888 178.497 177.584 0.042 0.000 1.151 81 A CA -0.101 51.965 52.037 0.049 0.000 0.735 81 A CB -0.418 18.597 19.000 0.024 0.000 0.802 81 A HN 0.455 nan 8.150 nan 0.000 0.467 82 I N 1.655 122.256 120.570 0.052 0.000 2.683 82 I HA 0.210 4.380 4.170 0.000 0.000 0.286 82 I C 1.081 177.208 176.117 0.016 0.000 1.175 82 I CA -0.001 61.315 61.300 0.026 0.000 1.429 82 I CB 0.494 38.506 38.000 0.020 0.000 1.371 82 I HN 0.483 nan 8.210 nan 0.000 0.569 83 E N 4.478 124.680 120.200 0.005 0.000 2.392 83 E HA 0.396 4.746 4.350 0.000 0.000 0.264 83 E C 1.164 177.758 176.600 -0.011 0.000 1.024 83 E CA 0.112 56.512 56.400 -0.000 0.000 0.903 83 E CB 0.624 30.323 29.700 -0.003 0.000 0.963 83 E HN 1.056 nan 8.360 nan 0.000 0.432 84 G N 0.373 109.167 108.800 -0.010 0.000 2.199 84 G HA2 -0.140 3.820 3.960 0.000 0.000 0.254 84 G HA3 -0.140 3.820 3.960 0.000 0.000 0.254 84 G C 0.412 175.292 174.900 -0.033 0.000 0.982 84 G CA 0.911 45.998 45.100 -0.021 0.000 0.632 84 G HN 1.842 nan 8.290 nan 0.000 0.529 85 I N -2.650 117.900 120.570 -0.033 0.000 3.067 85 I HA 0.969 5.139 4.170 0.000 0.000 0.312 85 I C -0.258 175.843 176.117 -0.027 0.000 1.073 85 I CA -0.905 60.357 61.300 -0.062 0.000 1.016 85 I CB 2.299 40.224 38.000 -0.126 0.000 1.227 85 I HN 0.214 nan 8.210 nan 0.000 0.456 86 T N 2.169 116.694 114.554 -0.048 0.000 3.105 86 T HA 0.563 4.913 4.350 0.000 0.000 0.321 86 T C -1.373 173.343 174.700 0.027 0.000 1.135 86 T CA -0.292 61.834 62.100 0.043 0.000 1.053 86 T CB 0.290 69.198 68.868 0.066 0.000 1.133 86 T HN 0.409 nan 8.240 nan 0.000 0.463 87 F N 3.377 123.368 119.950 0.068 0.000 2.418 87 F HA 0.401 4.928 4.527 0.000 0.000 0.341 87 F C 1.875 177.741 175.800 0.110 0.000 1.120 87 F CA -0.037 58.021 58.000 0.096 0.000 1.232 87 F CB 1.158 40.208 39.000 0.084 0.000 1.175 87 F HN 0.646 nan 8.300 nan 0.000 0.569 88 T N -0.006 114.750 114.554 0.337 0.000 2.732 88 T HA 0.172 4.522 4.350 0.000 0.000 0.287 88 T C 0.056 174.901 174.700 0.241 0.000 0.993 88 T CA -1.176 61.080 62.100 0.259 0.000 0.966 88 T CB 0.490 69.512 68.868 0.258 0.000 1.047 88 T HN 0.355 nan 8.240 nan 0.000 0.527 89 Q N 2.033 121.942 119.800 0.182 0.000 2.392 89 Q HA 0.246 4.586 4.340 0.000 0.000 0.262 89 Q C -2.055 174.037 176.000 0.152 0.000 1.003 89 Q CA -1.621 54.268 55.803 0.144 0.000 0.888 89 Q CB 0.474 29.291 28.738 0.131 0.000 1.260 89 Q HN 0.549 nan 8.270 nan 0.000 0.435 90 P HA -0.039 nan 4.420 nan 0.000 0.272 90 P C -0.552 176.809 177.300 0.102 0.000 1.223 90 P CA 0.361 63.503 63.100 0.070 0.000 0.784 90 P CB 0.138 31.818 31.700 -0.033 0.000 0.923 91 Y N 0.047 120.373 120.300 0.042 0.000 2.527 91 Y HA 0.623 5.173 4.550 0.000 0.000 0.247 91 Y C -0.508 175.526 175.900 0.223 0.000 1.138 91 Y CA -0.872 57.278 58.100 0.083 0.000 1.228 91 Y CB 0.359 38.836 38.460 0.028 0.000 1.252 91 Y HN 0.130 nan 8.280 nan 0.000 0.531 92 F N 0.793 120.460 119.950 -0.471 0.000 2.635 92 F HA 0.649 5.176 4.527 0.000 0.000 0.314 92 F C -1.384 174.153 175.800 -0.438 0.000 1.119 92 F CA -1.041 56.747 58.000 -0.353 0.000 1.000 92 F CB 1.827 40.634 39.000 -0.321 0.000 1.278 92 F HN -0.200 nan 8.300 nan 0.000 0.446 93 S N 3.725 118.872 115.700 -0.922 0.000 2.420 93 S HA 0.531 5.001 4.470 0.000 0.000 0.313 93 S C -0.345 173.783 174.600 -0.787 0.000 1.079 93 S CA -0.421 57.371 58.200 -0.680 0.000 1.104 93 S CB 1.356 64.262 63.200 -0.490 0.000 0.969 93 S HN 0.650 nan 8.310 nan 0.000 0.471 94 S N 2.241 117.613 115.700 -0.547 0.000 2.748 94 S HA 0.963 5.433 4.470 0.000 0.000 0.299 94 S C 0.055 174.520 174.600 -0.225 0.000 1.119 94 S CA -0.431 57.582 58.200 -0.313 0.000 0.997 94 S CB 1.354 64.187 63.200 -0.612 0.000 1.223 94 S HN 0.889 nan 8.310 nan 0.000 0.541 95 G N 0.569 109.297 108.800 -0.119 0.000 2.703 95 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 95 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 95 G C -1.692 173.159 174.900 -0.081 0.000 1.451 95 G CA -0.601 44.426 45.100 -0.121 0.000 0.869 95 G HN 0.518 nan 8.290 nan 0.000 0.516 96 I N 1.498 121.984 120.570 -0.141 0.000 2.395 96 I HA 0.551 4.721 4.170 0.000 0.000 0.289 96 I C 1.069 177.137 176.117 -0.083 0.000 1.023 96 I CA -0.235 61.001 61.300 -0.107 0.000 1.350 96 I CB 0.632 38.528 38.000 -0.174 0.000 1.409 96 I HN 0.625 nan 8.210 nan 0.000 0.507 97 G N 5.985 114.784 108.800 -0.003 0.000 3.108 97 G HA2 0.700 4.661 3.960 0.000 0.000 0.268 97 G HA3 0.700 4.661 3.960 0.000 0.000 0.268 97 G C -1.586 173.328 174.900 0.022 0.000 1.361 97 G CA -0.382 44.720 45.100 0.005 0.000 1.047 97 G HN 0.310 nan 8.290 nan 0.000 0.540 98 L N -0.119 121.103 121.223 -0.002 0.000 2.409 98 L HA 0.575 4.915 4.340 0.000 0.000 0.272 98 L C -1.088 175.740 176.870 -0.071 0.000 0.980 98 L CA -0.895 53.918 54.840 -0.046 0.000 0.826 98 L CB 1.663 43.663 42.059 -0.099 0.000 1.268 98 L HN 0.455 nan 8.230 nan 0.000 0.407 99 L N 6.380 127.557 121.223 -0.077 0.000 2.272 99 L HA 0.730 5.070 4.340 0.000 0.000 0.289 99 L C -0.419 176.357 176.870 -0.156 0.000 1.032 99 L CA -0.026 54.772 54.840 -0.070 0.000 0.810 99 L CB 0.776 42.818 42.059 -0.028 0.000 1.205 99 L HN 0.562 nan 8.230 nan 0.000 0.422 100 I N 2.149 122.620 120.570 -0.166 0.000 3.145 100 I HA 0.754 4.924 4.170 0.000 0.000 0.313 100 I C -2.651 173.414 176.117 -0.087 0.000 1.122 100 I CA -2.743 58.426 61.300 -0.218 0.000 0.987 100 I CB 2.041 39.785 38.000 -0.427 0.000 1.236 100 I HN 0.348 nan 8.210 nan 0.000 0.453 101 P HA 0.159 nan 4.420 nan 0.000 0.271 101 P C 0.871 178.179 177.300 0.012 0.000 1.218 101 P CA -0.039 63.061 63.100 -0.001 0.000 0.780 101 P CB 1.013 32.724 31.700 0.019 0.000 0.901 102 G N 1.696 110.507 108.800 0.018 0.000 2.499 102 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 102 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 102 G C 1.155 176.077 174.900 0.036 0.000 1.109 102 G CA 1.469 46.583 45.100 0.023 0.000 0.749 102 G HN 0.596 nan 8.290 nan 0.000 0.568 103 T N -2.223 112.357 114.554 0.043 0.000 3.054 103 T HA 0.408 4.758 4.350 0.000 0.000 0.259 103 T C 2.359 177.109 174.700 0.082 0.000 1.092 103 T CA 1.052 63.184 62.100 0.053 0.000 1.121 103 T CB 0.081 68.977 68.868 0.046 0.000 0.912 103 T HN 0.272 nan 8.240 nan 0.000 0.489 104 A N 1.947 124.836 122.820 0.114 0.000 2.235 104 A HA 0.114 4.434 4.320 0.000 0.000 0.208 104 A C 2.383 180.134 177.584 0.278 0.000 1.172 104 A CA 1.235 53.405 52.037 0.222 0.000 0.786 104 A CB -1.274 17.904 19.000 0.297 0.000 0.804 104 A HN 0.610 nan 8.150 nan 0.000 0.479 105 T N 0.809 115.460 114.554 0.162 0.000 2.653 105 T HA -0.164 4.186 4.350 0.000 0.000 0.268 105 T C -0.229 174.550 174.700 0.131 0.000 1.035 105 T CA 1.911 64.096 62.100 0.142 0.000 1.154 105 T CB -1.616 67.298 68.868 0.077 0.000 0.862 105 T HN 0.438 nan 8.240 nan 0.000 0.441 106 P HA 0.115 nan 4.420 nan 0.000 0.221 106 P C 1.454 178.761 177.300 0.013 0.000 1.150 106 P CA 0.648 63.774 63.100 0.043 0.000 0.800 106 P CB -0.260 31.456 31.700 0.026 0.000 0.787 107 L N -2.949 118.281 121.223 0.012 0.000 2.156 107 L HA -0.005 4.335 4.340 0.000 0.000 0.208 107 L C 0.531 177.168 176.870 -0.389 0.000 1.095 107 L CA 0.738 55.462 54.840 -0.193 0.000 0.770 107 L CB -0.517 41.383 42.059 -0.264 0.000 0.914 107 L HN -0.100 nan 8.230 nan 0.000 0.439 108 F N 0.389 120.337 119.950 -0.004 0.000 2.307 108 F HA 0.347 4.874 4.527 0.000 0.000 0.369 108 F C 1.070 176.858 175.800 -0.019 0.000 1.076 108 F CA -0.466 57.527 58.000 -0.013 0.000 1.149 108 F CB 0.457 39.452 39.000 -0.008 0.000 1.410 108 F HN -0.145 nan 8.300 nan 0.000 0.481 109 R N 0.320 120.857 120.500 0.062 0.000 2.531 109 R HA 0.284 4.624 4.340 0.000 0.000 0.316 109 R C 0.084 176.385 176.300 0.001 0.000 0.955 109 R CA -0.086 56.033 56.100 0.032 0.000 1.120 109 R CB 1.251 31.557 30.300 0.010 0.000 1.361 109 R HN 0.416 nan 8.270 nan 0.000 0.534 110 S N -0.313 115.379 115.700 -0.014 0.000 2.567 110 S HA 0.121 4.592 4.470 0.000 0.000 0.270 110 S C 0.724 175.272 174.600 -0.087 0.000 1.152 110 S CA -0.522 57.649 58.200 -0.047 0.000 0.835 110 S CB 1.732 64.909 63.200 -0.039 0.000 1.115 110 S HN -0.033 nan 8.310 nan 0.000 0.459 111 V N 1.688 121.501 119.914 -0.169 0.000 2.913 111 V HA 0.239 4.359 4.120 0.000 0.000 0.260 111 V C 2.147 178.119 176.094 -0.203 0.000 1.098 111 V CA 2.083 64.162 62.300 -0.367 0.000 1.121 111 V CB -1.498 29.855 31.823 -0.783 0.000 0.714 111 V HN 0.963 nan 8.190 nan 0.000 0.487 112 G N 0.283 109.042 108.800 -0.069 0.000 2.443 112 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 112 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 112 G C 1.111 175.999 174.900 -0.020 0.000 1.131 112 G CA 0.855 45.958 45.100 0.004 0.000 0.775 112 G HN 0.544 nan 8.290 nan 0.000 0.547 113 D N 0.394 120.756 120.400 -0.064 0.000 2.348 113 D HA 0.001 4.641 4.640 0.000 0.000 0.216 113 D C 2.491 178.724 176.300 -0.111 0.000 0.970 113 D CA 0.125 54.050 54.000 -0.124 0.000 0.889 113 D CB 0.047 40.724 40.800 -0.206 0.000 0.912 113 D HN 0.312 nan 8.370 nan 0.000 0.524 114 L N 0.209 121.429 121.223 -0.006 0.000 2.141 114 L HA -0.109 4.231 4.340 0.000 0.000 0.209 114 L C 1.200 178.129 176.870 0.097 0.000 1.094 114 L CA 0.337 55.234 54.840 0.095 0.000 0.763 114 L CB -0.419 41.721 42.059 0.136 0.000 0.908 114 L HN -0.109 nan 8.230 nan 0.000 0.437 115 K N 1.805 122.252 120.400 0.077 0.000 2.466 115 K HA -0.144 4.176 4.320 0.000 0.000 0.278 115 K C 0.497 177.116 176.600 0.030 0.000 1.048 115 K CA 0.528 56.853 56.287 0.063 0.000 1.088 115 K CB -0.146 32.380 32.500 0.044 0.000 0.884 115 K HN 0.161 nan 8.250 nan 0.000 0.478 116 N N 1.088 119.814 118.700 0.043 0.000 2.984 116 N HA -0.180 4.560 4.740 0.000 0.000 0.227 116 N C -1.050 174.486 175.510 0.044 0.000 0.903 116 N CA 1.001 54.070 53.050 0.032 0.000 0.995 116 N CB -0.998 37.495 38.487 0.010 0.000 1.065 116 N HN 0.549 nan 8.380 nan 0.000 0.585 117 K N 2.252 122.692 120.400 0.067 0.000 2.249 117 K HA 0.157 4.477 4.320 0.000 0.000 0.280 117 K C 0.120 176.800 176.600 0.134 0.000 1.033 117 K CA -0.057 56.296 56.287 0.110 0.000 0.946 117 K CB 0.489 33.096 32.500 0.177 0.000 1.005 117 K HN -0.000 nan 8.250 nan 0.000 0.469 118 E N 2.734 123.009 120.200 0.126 0.000 1.881 118 E HA 0.038 4.388 4.350 0.000 0.000 0.264 118 E C -0.575 176.094 176.600 0.115 0.000 1.243 118 E CA -0.035 56.426 56.400 0.103 0.000 0.965 118 E CB -0.055 29.694 29.700 0.081 0.000 1.055 118 E HN 0.126 nan 8.360 nan 0.000 0.412 119 V N 2.081 122.065 119.914 0.117 0.000 2.398 119 V HA 0.430 4.550 4.120 0.000 0.000 0.286 119 V C 0.413 176.559 176.094 0.085 0.000 1.026 119 V CA -0.929 61.436 62.300 0.108 0.000 0.868 119 V CB 1.581 33.490 31.823 0.143 0.000 0.982 119 V HN 0.644 nan 8.190 nan 0.000 0.443 120 A N 5.217 128.073 122.820 0.061 0.000 2.331 120 A HA 0.806 5.126 4.320 0.000 0.000 0.283 120 A C -0.229 177.402 177.584 0.079 0.000 1.142 120 A CA -0.302 51.766 52.037 0.052 0.000 0.812 120 A CB 0.918 19.929 19.000 0.018 0.000 1.074 120 A HN 1.415 nan 8.150 nan 0.000 0.497 121 V N 0.349 120.318 119.914 0.091 0.000 3.078 121 V HA 0.798 4.919 4.120 0.000 0.000 0.311 121 V C -0.472 175.698 176.094 0.127 0.000 1.138 121 V CA -0.855 61.526 62.300 0.135 0.000 1.007 121 V CB 1.418 33.325 31.823 0.140 0.000 1.045 121 V HN 0.642 nan 8.190 nan 0.000 0.432 122 V N 3.255 123.284 119.914 0.190 0.000 2.481 122 V HA 0.506 4.626 4.120 0.000 0.000 0.286 122 V C 0.731 176.904 176.094 0.131 0.000 1.042 122 V CA -0.649 61.751 62.300 0.166 0.000 0.928 122 V CB 1.342 33.331 31.823 0.277 0.000 0.986 122 V HN 1.174 nan 8.190 nan 0.000 0.462 123 R N 2.502 123.054 120.500 0.087 0.000 2.698 123 R HA 0.132 4.472 4.340 0.000 0.000 0.266 123 R C 0.242 176.580 176.300 0.064 0.000 1.026 123 R CA 0.168 56.306 56.100 0.063 0.000 1.102 123 R CB -0.094 30.231 30.300 0.042 0.000 0.978 123 R HN 0.734 nan 8.270 nan 0.000 0.436 124 D N -0.174 120.253 120.400 0.045 0.000 2.800 124 D HA -0.152 4.488 4.640 0.000 0.000 0.232 124 D C -1.132 175.189 176.300 0.035 0.000 1.137 124 D CA 1.912 55.932 54.000 0.034 0.000 0.718 124 D CB -0.786 40.031 40.800 0.028 0.000 1.084 124 D HN 0.896 nan 8.370 nan 0.000 0.432 125 T N -5.362 109.215 114.554 0.038 0.000 2.906 125 T HA 0.576 4.926 4.350 0.000 0.000 0.295 125 T C 1.614 176.327 174.700 0.021 0.000 1.075 125 T CA -0.052 62.052 62.100 0.007 0.000 1.005 125 T CB 1.514 70.370 68.868 -0.020 0.000 1.136 125 T HN 0.021 nan 8.240 nan 0.000 0.498 126 T N -1.011 113.557 114.554 0.023 0.000 2.929 126 T HA -0.029 4.321 4.350 0.000 0.000 0.271 126 T C 2.272 177.084 174.700 0.187 0.000 1.085 126 T CA 0.968 63.115 62.100 0.078 0.000 1.125 126 T CB -0.822 68.140 68.868 0.156 0.000 0.874 126 T HN 0.884 nan 8.240 nan 0.000 0.494 127 A N 1.246 124.172 122.820 0.176 0.000 1.978 127 A HA 0.045 4.365 4.320 0.000 0.000 0.220 127 A C 2.581 180.295 177.584 0.217 0.000 1.170 127 A CA 1.536 53.717 52.037 0.240 0.000 0.636 127 A CB -1.087 18.014 19.000 0.167 0.000 0.810 127 A HN 0.447 nan 8.150 nan 0.000 0.448 128 V N 0.750 120.744 119.914 0.134 0.000 2.255 128 V HA -0.280 3.840 4.120 0.000 0.000 0.247 128 V C 2.195 178.341 176.094 0.086 0.000 1.051 128 V CA 2.342 64.703 62.300 0.102 0.000 1.018 128 V CB -0.788 31.072 31.823 0.061 0.000 0.641 128 V HN 0.543 nan 8.190 nan 0.000 0.445 129 D N -1.252 119.157 120.400 0.014 0.000 2.117 129 D HA -0.187 4.453 4.640 0.000 0.000 0.198 129 D C 2.002 178.277 176.300 -0.041 0.000 0.982 129 D CA 1.425 55.372 54.000 -0.089 0.000 0.828 129 D CB -0.278 40.360 40.800 -0.270 0.000 0.967 129 D HN 0.605 nan 8.370 nan 0.000 0.464 130 W N 1.724 123.068 121.300 0.073 0.000 2.358 130 W HA -0.088 4.572 4.660 0.000 0.000 0.303 130 W C 2.718 179.411 176.519 0.289 0.000 1.208 130 W CA 0.981 58.413 57.345 0.144 0.000 1.274 130 W CB -0.199 29.363 29.460 0.170 0.000 1.138 130 W HN -0.054 nan 8.180 nan 0.000 0.515 131 A N 0.476 123.566 122.820 0.450 0.000 1.898 131 A HA -0.216 4.104 4.320 0.000 0.000 0.216 131 A C 1.847 179.593 177.584 0.271 0.000 1.181 131 A CA 1.900 54.150 52.037 0.355 0.000 0.620 131 A CB -0.902 18.245 19.000 0.246 0.000 0.819 131 A HN 0.258 nan 8.150 nan 0.000 0.442 132 N N -0.862 117.953 118.700 0.191 0.000 2.084 132 N HA -0.144 4.596 4.740 0.000 0.000 0.190 132 N C 1.464 177.035 175.510 0.101 0.000 1.030 132 N CA 1.572 54.692 53.050 0.116 0.000 0.849 132 N CB -0.651 37.878 38.487 0.069 0.000 1.012 132 N HN 0.545 nan 8.380 nan 0.000 0.423 133 F N 0.531 120.451 119.950 -0.050 0.000 2.161 133 F HA -0.159 4.368 4.527 0.000 0.000 0.300 133 F C 1.324 177.002 175.800 -0.203 0.000 1.089 133 F CA 1.266 59.158 58.000 -0.180 0.000 1.282 133 F CB -0.279 38.522 39.000 -0.332 0.000 1.010 133 F HN 0.066 nan 8.300 nan 0.000 0.485 134 Y N 0.938 121.406 120.300 0.278 0.000 2.470 134 Y HA 0.113 4.663 4.550 0.000 0.000 0.302 134 Y C 0.682 176.614 175.900 0.054 0.000 1.194 134 Y CA 0.003 58.202 58.100 0.165 0.000 1.271 134 Y CB -0.614 38.012 38.460 0.277 0.000 1.092 134 Y HN 0.158 nan 8.280 nan 0.000 0.513 135 Q N -0.882 118.975 119.800 0.095 0.000 2.475 135 Q HA -0.242 4.098 4.340 0.000 0.000 0.280 135 Q C 0.275 176.332 176.000 0.094 0.000 1.234 135 Q CA 0.166 56.002 55.803 0.055 0.000 0.873 135 Q CB -1.444 27.298 28.738 0.006 0.000 1.256 135 Q HN 0.520 nan 8.270 nan 0.000 0.475 136 A N 0.280 123.185 122.820 0.141 0.000 2.272 136 A HA 0.252 4.572 4.320 0.000 0.000 0.275 136 A C 0.199 177.844 177.584 0.100 0.000 1.096 136 A CA -0.286 51.832 52.037 0.134 0.000 0.822 136 A CB 0.514 19.621 19.000 0.180 0.000 1.088 136 A HN 0.254 nan 8.150 nan 0.000 0.495 137 D N 1.370 121.826 120.400 0.093 0.000 2.522 137 D HA 0.281 4.921 4.640 0.000 0.000 0.218 137 D C -0.412 175.936 176.300 0.080 0.000 1.149 137 D CA 0.133 54.176 54.000 0.073 0.000 0.981 137 D CB 0.366 41.205 40.800 0.065 0.000 1.041 137 D HN 0.183 nan 8.370 nan 0.000 0.518 138 V N 2.449 122.411 119.914 0.080 0.000 2.540 138 V HA 0.140 4.260 4.120 0.000 0.000 0.297 138 V C 1.107 177.239 176.094 0.064 0.000 1.024 138 V CA 0.241 62.590 62.300 0.082 0.000 1.105 138 V CB 0.493 32.367 31.823 0.084 0.000 0.938 138 V HN 0.472 nan 8.190 nan 0.000 0.482 139 R N 3.709 124.247 120.500 0.064 0.000 2.312 139 R HA 0.447 4.787 4.340 0.000 0.000 0.310 139 R C -0.146 176.183 176.300 0.049 0.000 1.064 139 R CA -0.621 55.509 56.100 0.049 0.000 0.983 139 R CB 0.172 30.498 30.300 0.043 0.000 1.139 139 R HN 0.863 nan 8.270 nan 0.000 0.536 140 E N 1.804 122.031 120.200 0.045 0.000 2.324 140 E HA 0.225 4.575 4.350 0.000 0.000 0.271 140 E C 0.255 176.876 176.600 0.035 0.000 1.028 140 E CA 0.512 56.939 56.400 0.046 0.000 0.890 140 E CB 0.972 30.697 29.700 0.041 0.000 1.004 140 E HN 0.771 nan 8.360 nan 0.000 0.431 141 T N 0.657 115.233 114.554 0.037 0.000 2.926 141 T HA 0.298 4.649 4.350 0.000 0.000 0.289 141 T C 0.750 175.464 174.700 0.024 0.000 1.054 141 T CA -0.942 61.171 62.100 0.022 0.000 1.015 141 T CB 1.255 70.128 68.868 0.007 0.000 1.167 141 T HN 0.265 nan 8.240 nan 0.000 0.526 142 N N 1.174 119.881 118.700 0.011 0.000 2.376 142 N HA 0.059 4.799 4.740 0.000 0.000 0.177 142 N C -0.041 175.477 175.510 0.013 0.000 1.024 142 N CA 0.799 53.856 53.050 0.012 0.000 0.893 142 N CB -0.254 38.234 38.487 0.002 0.000 0.980 142 N HN 0.825 nan 8.380 nan 0.000 0.439 143 N N -1.629 117.068 118.700 -0.005 0.000 2.927 143 N HA 0.113 4.853 4.740 0.000 0.000 0.248 143 N C 0.179 175.634 175.510 -0.092 0.000 1.443 143 N CA -0.703 52.334 53.050 -0.023 0.000 0.870 143 N CB 0.831 39.301 38.487 -0.028 0.000 1.444 143 N HN -0.249 nan 8.380 nan 0.000 0.519 144 L N -0.043 121.063 121.223 -0.196 0.000 2.046 144 L HA -0.023 4.317 4.340 0.000 0.000 0.208 144 L C 1.528 178.211 176.870 -0.312 0.000 1.077 144 L CA 2.221 56.820 54.840 -0.401 0.000 0.747 144 L CB -1.076 40.560 42.059 -0.705 0.000 0.896 144 L HN 0.834 nan 8.230 nan 0.000 0.432 145 T N -0.263 114.164 114.554 -0.211 0.000 2.746 145 T HA -0.164 4.186 4.350 0.000 0.000 0.267 145 T C 1.915 176.541 174.700 -0.123 0.000 1.039 145 T CA 1.320 63.323 62.100 -0.161 0.000 1.142 145 T CB -0.649 68.180 68.868 -0.066 0.000 0.866 145 T HN 0.506 nan 8.240 nan 0.000 0.444 146 A N 1.400 124.166 122.820 -0.090 0.000 1.930 146 A HA 0.266 4.586 4.320 0.000 0.000 0.217 146 A C 2.647 180.191 177.584 -0.068 0.000 1.175 146 A CA 1.614 53.616 52.037 -0.059 0.000 0.627 146 A CB -1.013 17.965 19.000 -0.036 0.000 0.815 146 A HN 0.515 nan 8.150 nan 0.000 0.443 147 A N -0.099 122.664 122.820 -0.096 0.000 1.898 147 A HA -0.014 4.306 4.320 0.000 0.000 0.216 147 A C 2.052 179.567 177.584 -0.114 0.000 1.181 147 A CA 1.451 53.436 52.037 -0.087 0.000 0.620 147 A CB -0.519 18.425 19.000 -0.094 0.000 0.819 147 A HN 0.484 nan 8.150 nan 0.000 0.442 148 I N -0.714 119.742 120.570 -0.189 0.000 2.617 148 I HA -0.138 4.032 4.170 0.000 0.000 0.256 148 I C 2.209 178.263 176.117 -0.105 0.000 1.167 148 I CA 1.319 62.493 61.300 -0.210 0.000 1.469 148 I CB -0.345 37.383 38.000 -0.453 0.000 1.098 148 I HN 0.179 nan 8.210 nan 0.000 0.436 149 T N 1.059 115.565 114.554 -0.080 0.000 2.962 149 T HA -0.073 4.277 4.350 0.000 0.000 0.270 149 T C 1.783 176.472 174.700 -0.019 0.000 1.088 149 T CA 0.964 63.045 62.100 -0.031 0.000 1.127 149 T CB -0.049 68.806 68.868 -0.022 0.000 0.883 149 T HN 0.089 nan 8.240 nan 0.000 0.493 150 L N 0.377 121.584 121.223 -0.027 0.000 2.131 150 L HA 0.182 4.522 4.340 0.000 0.000 0.206 150 L C 2.032 178.898 176.870 -0.008 0.000 1.087 150 L CA 1.055 55.888 54.840 -0.012 0.000 0.767 150 L CB -0.678 41.375 42.059 -0.010 0.000 0.917 150 L HN 0.200 nan 8.230 nan 0.000 0.441 151 L N -0.923 120.288 121.223 -0.020 0.000 2.023 151 L HA -0.183 4.157 4.340 0.000 0.000 0.205 151 L C 2.468 179.338 176.870 0.001 0.000 1.073 151 L CA 1.629 56.461 54.840 -0.014 0.000 0.745 151 L CB -0.600 41.438 42.059 -0.035 0.000 0.900 151 L HN 0.298 nan 8.230 nan 0.000 0.435 152 Q N -0.067 119.736 119.800 0.005 0.000 2.173 152 Q HA -0.281 4.059 4.340 0.000 0.000 0.208 152 Q C 2.030 178.041 176.000 0.018 0.000 0.989 152 Q CA 2.584 58.401 55.803 0.022 0.000 0.872 152 Q CB -0.375 28.383 28.738 0.034 0.000 0.909 152 Q HN 0.677 nan 8.270 nan 0.000 0.420 153 K N 0.812 121.220 120.400 0.012 0.000 2.088 153 K HA 0.134 4.454 4.320 0.000 0.000 0.201 153 K C 1.603 178.212 176.600 0.016 0.000 1.054 153 K CA 1.750 58.045 56.287 0.013 0.000 1.025 153 K CB -0.934 31.572 32.500 0.010 0.000 1.258 153 K HN 0.203 nan 8.250 nan 0.000 0.456 154 K N -0.442 119.968 120.400 0.016 0.000 2.430 154 K HA 0.122 4.442 4.320 0.000 0.000 0.158 154 K C 1.473 178.088 176.600 0.024 0.000 1.655 154 K CA 0.673 56.973 56.287 0.022 0.000 1.051 154 K CB -0.826 31.687 32.500 0.022 0.000 1.547 154 K HN 0.459 nan 8.250 nan 0.000 0.505 155 Q N 0.303 120.116 119.800 0.020 0.000 2.291 155 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 155 Q C 0.923 176.941 176.000 0.030 0.000 0.970 155 Q CA 1.707 57.524 55.803 0.023 0.000 0.876 155 Q CB 0.088 28.836 28.738 0.018 0.000 0.935 155 Q HN 0.774 nan 8.270 nan 0.000 0.455 156 V N -3.316 116.616 119.914 0.030 0.000 2.962 156 V HA 0.276 4.396 4.120 0.000 0.000 0.313 156 V C 0.135 176.257 176.094 0.047 0.000 1.099 156 V CA -0.888 61.437 62.300 0.040 0.000 0.971 156 V CB 2.041 33.881 31.823 0.029 0.000 1.028 156 V HN -0.033 nan 8.190 nan 0.000 0.430 157 E N 1.635 121.884 120.200 0.082 0.000 2.447 157 E HA 0.578 4.928 4.350 0.000 0.000 0.195 157 E C 0.504 177.098 176.600 -0.010 0.000 1.028 157 E CA 0.896 57.366 56.400 0.118 0.000 0.876 157 E CB 1.025 30.892 29.700 0.277 0.000 0.885 157 E HN 1.070 nan 8.360 nan 0.000 0.500 158 A N 0.095 122.884 122.820 -0.051 0.000 2.567 158 A HA 0.494 4.814 4.320 0.000 0.000 0.291 158 A C -1.579 175.961 177.584 -0.073 0.000 1.048 158 A CA -0.660 51.268 52.037 -0.182 0.000 0.661 158 A CB 1.384 20.127 19.000 -0.429 0.000 1.288 158 A HN -0.041 nan 8.150 nan 0.000 0.424 159 V N 1.590 121.457 119.914 -0.078 0.000 2.487 159 V HA 0.592 4.712 4.120 0.000 0.000 0.298 159 V C -0.142 175.971 176.094 0.032 0.000 1.028 159 V CA -0.229 62.061 62.300 -0.017 0.000 0.860 159 V CB 1.632 33.423 31.823 -0.053 0.000 0.991 159 V HN 0.904 nan 8.190 nan 0.000 0.427 160 M N 5.871 125.532 119.600 0.100 0.000 2.129 160 M HA 0.690 5.170 4.480 0.000 0.000 0.348 160 M C -1.656 174.801 176.300 0.262 0.000 1.116 160 M CA -0.178 55.209 55.300 0.144 0.000 1.022 160 M CB 0.983 33.674 32.600 0.150 0.000 1.599 160 M HN 0.710 nan 8.290 nan 0.000 0.449 161 F N 1.789 121.762 119.950 0.039 0.000 2.858 161 F HA 0.294 4.821 4.527 0.000 0.000 0.319 161 F C -1.217 174.621 175.800 0.063 0.000 1.166 161 F CA -0.781 57.250 58.000 0.052 0.000 0.899 161 F CB 1.137 40.155 39.000 0.029 0.000 1.332 161 F HN 0.528 nan 8.300 nan 0.000 0.461 162 D N 2.392 122.652 120.400 -0.234 0.000 2.531 162 D HA 0.112 4.752 4.640 0.000 0.000 0.239 162 D C 1.053 177.494 176.300 0.234 0.000 1.144 162 D CA 0.516 54.513 54.000 -0.005 0.000 0.869 162 D CB 0.714 41.484 40.800 -0.050 0.000 1.160 162 D HN 0.481 nan 8.370 nan 0.000 0.484 163 R N 3.410 124.009 120.500 0.165 0.000 2.083 163 R HA -0.125 4.216 4.340 0.000 0.000 0.237 163 R C -0.811 175.634 176.300 0.243 0.000 1.137 163 R CA 1.308 57.514 56.100 0.176 0.000 0.951 163 R CB -0.632 29.733 30.300 0.108 0.000 0.851 163 R HN 0.400 nan 8.270 nan 0.000 0.434 164 P HA -0.098 nan 4.420 nan 0.000 0.216 164 P C 0.663 178.167 177.300 0.339 0.000 1.150 164 P CA 1.832 65.139 63.100 0.346 0.000 0.837 164 P CB -0.006 31.981 31.700 0.477 0.000 0.786 165 A N -0.676 122.365 122.820 0.368 0.000 1.898 165 A HA -0.140 4.180 4.320 0.000 0.000 0.216 165 A C 2.181 179.956 177.584 0.319 0.000 1.181 165 A CA 1.317 53.563 52.037 0.348 0.000 0.620 165 A CB -1.587 17.695 19.000 0.470 0.000 0.819 165 A HN 0.106 nan 8.150 nan 0.000 0.442 166 L N -0.624 120.776 121.223 0.295 0.000 2.056 166 L HA -0.146 4.194 4.340 0.000 0.000 0.207 166 L C 2.469 179.484 176.870 0.241 0.000 1.078 166 L CA 1.105 56.080 54.840 0.224 0.000 0.749 166 L CB -0.509 41.657 42.059 0.177 0.000 0.901 166 L HN 0.368 nan 8.230 nan 0.000 0.433 167 I N -1.272 119.436 120.570 0.229 0.000 2.226 167 I HA -0.347 3.823 4.170 0.000 0.000 0.245 167 I C 2.583 178.819 176.117 0.197 0.000 1.100 167 I CA 1.465 62.879 61.300 0.189 0.000 1.374 167 I CB -0.342 37.769 38.000 0.185 0.000 1.057 167 I HN 0.192 nan 8.210 nan 0.000 0.413 168 Y N 0.706 121.099 120.300 0.154 0.000 2.165 168 Y HA -0.378 4.172 4.550 0.000 0.000 0.286 168 Y C 2.600 178.580 175.900 0.133 0.000 1.155 168 Y CA 1.857 60.043 58.100 0.144 0.000 1.164 168 Y CB -0.639 37.908 38.460 0.144 0.000 0.978 168 Y HN 0.185 nan 8.280 nan 0.000 0.513 169 Y N 0.983 121.346 120.300 0.105 0.000 2.128 169 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 169 Y C 2.801 178.669 175.900 -0.054 0.000 1.154 169 Y CA 2.637 60.745 58.100 0.013 0.000 1.149 169 Y CB -0.905 37.576 38.460 0.034 0.000 0.976 169 Y HN 0.302 nan 8.280 nan 0.000 0.505 170 T N -1.602 112.947 114.554 -0.010 0.000 2.788 170 T HA -0.197 4.153 4.350 0.000 0.000 0.268 170 T C 1.858 176.452 174.700 -0.177 0.000 1.044 170 T CA 1.562 63.607 62.100 -0.091 0.000 1.139 170 T CB -0.483 68.402 68.868 0.028 0.000 0.867 170 T HN 0.389 nan 8.240 nan 0.000 0.454 171 R N 0.748 121.142 120.500 -0.176 0.000 2.280 171 R HA 0.083 4.423 4.340 0.000 0.000 0.207 171 R C 2.272 178.412 176.300 -0.267 0.000 1.043 171 R CA 0.733 56.718 56.100 -0.192 0.000 1.006 171 R CB -0.034 30.166 30.300 -0.167 0.000 0.885 171 R HN 0.462 nan 8.270 nan 0.000 0.467 172 Q N -0.488 119.091 119.800 -0.368 0.000 2.396 172 Q HA 0.126 4.466 4.340 0.000 0.000 0.209 172 Q C 0.076 175.896 176.000 -0.300 0.000 0.906 172 Q CA 0.545 56.150 55.803 -0.330 0.000 0.927 172 Q CB 0.606 29.134 28.738 -0.351 0.000 1.069 172 Q HN 0.277 nan 8.270 nan 0.000 0.523 173 N N 0.985 119.465 118.700 -0.367 0.000 2.723 173 N HA 0.194 4.934 4.740 0.000 0.000 0.290 173 N C -2.321 173.078 175.510 -0.185 0.000 1.882 173 N CA -0.977 51.893 53.050 -0.299 0.000 0.851 173 N CB 1.611 39.825 38.487 -0.455 0.000 1.234 173 N HN -0.060 nan 8.380 nan 0.000 0.491 174 P HA -0.089 nan 4.420 nan 0.000 0.223 174 P C 1.327 178.594 177.300 -0.056 0.000 1.151 174 P CA 0.900 63.952 63.100 -0.080 0.000 0.787 174 P CB 0.225 31.885 31.700 -0.067 0.000 0.788 175 N N 0.416 119.080 118.700 -0.060 0.000 2.205 175 N HA -0.152 4.588 4.740 0.000 0.000 0.186 175 N C 1.518 177.013 175.510 -0.025 0.000 1.015 175 N CA 1.290 54.318 53.050 -0.038 0.000 0.862 175 N CB -1.282 37.182 38.487 -0.037 0.000 0.986 175 N HN 0.252 nan 8.380 nan 0.000 0.429 176 L N -0.128 121.078 121.223 -0.029 0.000 2.291 176 L HA 0.007 4.347 4.340 0.000 0.000 0.214 176 L C 0.218 177.092 176.870 0.006 0.000 1.120 176 L CA 0.475 55.314 54.840 -0.001 0.000 0.799 176 L CB -0.948 41.122 42.059 0.018 0.000 0.925 176 L HN 0.185 nan 8.230 nan 0.000 0.446 177 N N -0.509 118.189 118.700 -0.004 0.000 2.708 177 N HA -0.193 4.547 4.740 0.000 0.000 0.251 177 N C -0.144 175.374 175.510 0.013 0.000 1.123 177 N CA -0.111 52.941 53.050 0.002 0.000 0.739 177 N CB -1.146 37.343 38.487 0.004 0.000 1.113 177 N HN 0.241 nan 8.380 nan 0.000 0.561 178 L N 0.600 121.836 121.223 0.023 0.000 2.464 178 L HA 0.495 4.835 4.340 0.000 0.000 0.264 178 L C 0.954 177.839 176.870 0.025 0.000 1.199 178 L CA 0.309 55.168 54.840 0.032 0.000 0.818 178 L CB 0.499 42.600 42.059 0.071 0.000 1.102 178 L HN 0.252 nan 8.230 nan 0.000 0.473 179 E N 1.011 121.220 120.200 0.014 0.000 2.293 179 E HA 0.583 4.933 4.350 0.000 0.000 0.270 179 E C -1.205 175.397 176.600 0.003 0.000 0.879 179 E CA -0.662 55.746 56.400 0.012 0.000 0.756 179 E CB 2.064 31.770 29.700 0.009 0.000 1.208 179 E HN 0.325 nan 8.360 nan 0.000 0.428 180 V N 3.444 123.370 119.914 0.021 0.000 2.348 180 V HA 0.425 4.545 4.120 0.000 0.000 0.270 180 V C 1.055 177.156 176.094 0.012 0.000 1.037 180 V CA -0.143 62.169 62.300 0.021 0.000 0.872 180 V CB 0.601 32.458 31.823 0.056 0.000 1.002 180 V HN 0.998 nan 8.190 nan 0.000 0.464 181 T N 1.686 116.236 114.554 -0.007 0.000 2.791 181 T HA 0.224 4.574 4.350 0.000 0.000 0.323 181 T C 1.284 175.991 174.700 0.011 0.000 1.082 181 T CA 0.387 62.491 62.100 0.007 0.000 1.084 181 T CB 0.802 69.677 68.868 0.013 0.000 0.992 181 T HN 0.839 nan 8.240 nan 0.000 0.547 182 E N 0.658 120.866 120.200 0.013 0.000 2.427 182 E HA 0.191 4.541 4.350 0.000 0.000 0.196 182 E C 0.984 177.577 176.600 -0.011 0.000 1.028 182 E CA 0.172 56.574 56.400 0.004 0.000 0.864 182 E CB -0.629 29.074 29.700 0.005 0.000 0.813 182 E HN 0.793 nan 8.360 nan 0.000 0.514 183 I N 1.392 121.956 120.570 -0.010 0.000 2.741 183 I HA 0.266 4.436 4.170 0.000 0.000 0.288 183 I C 1.046 177.125 176.117 -0.064 0.000 1.192 183 I CA 0.301 61.580 61.300 -0.035 0.000 1.426 183 I CB 0.800 38.788 38.000 -0.018 0.000 1.367 183 I HN 0.388 nan 8.210 nan 0.000 0.563 184 R N 5.806 126.247 120.500 -0.098 0.000 2.272 184 R HA 0.428 4.768 4.340 0.000 0.000 0.323 184 R C 0.291 176.462 176.300 -0.214 0.000 1.002 184 R CA -0.525 55.495 56.100 -0.133 0.000 0.900 184 R CB 0.226 30.454 30.300 -0.119 0.000 1.151 184 R HN 0.607 nan 8.270 nan 0.000 0.507 185 V N 0.455 120.213 119.914 -0.259 0.000 2.469 185 V HA -0.106 4.014 4.120 0.000 0.000 0.251 185 V C 1.174 176.881 176.094 -0.645 0.000 1.064 185 V CA 2.253 64.316 62.300 -0.396 0.000 1.066 185 V CB -0.724 30.909 31.823 -0.316 0.000 0.667 185 V HN 1.090 nan 8.190 nan 0.000 0.461 186 S N -2.269 113.077 115.700 -0.590 0.000 2.643 186 S HA 0.612 5.082 4.470 0.000 0.000 0.266 186 S C -1.455 172.949 174.600 -0.327 0.000 1.130 186 S CA -0.881 56.948 58.200 -0.619 0.000 0.817 186 S CB 1.694 64.200 63.200 -1.157 0.000 1.107 186 S HN 0.018 nan 8.310 nan 0.000 0.471 187 L N 0.903 121.993 121.223 -0.222 0.000 2.356 187 L HA 0.656 4.996 4.340 0.000 0.000 0.277 187 L C -0.828 175.967 176.870 -0.126 0.000 0.996 187 L CA -0.197 54.542 54.840 -0.167 0.000 0.822 187 L CB 1.794 43.763 42.059 -0.149 0.000 1.256 187 L HN 0.794 nan 8.230 nan 0.000 0.413 188 E N 5.158 125.267 120.200 -0.152 0.000 2.256 188 E HA 0.401 4.751 4.350 0.000 0.000 0.268 188 E C -2.636 173.821 176.600 -0.238 0.000 0.877 188 E CA -1.839 54.486 56.400 -0.124 0.000 0.757 188 E CB 2.563 32.244 29.700 -0.031 0.000 1.183 188 E HN 0.234 nan 8.360 nan 0.000 0.418 189 P HA 0.147 nan 4.420 nan 0.000 0.286 189 P C -1.112 176.115 177.300 -0.123 0.000 1.261 189 P CA -0.260 62.697 63.100 -0.238 0.000 0.821 189 P CB 0.857 32.455 31.700 -0.171 0.000 1.013 190 Y N 0.474 120.632 120.300 -0.238 0.000 2.361 190 Y HA 0.623 5.173 4.550 0.000 0.000 0.332 190 Y C 1.347 177.119 175.900 -0.212 0.000 1.101 190 Y CA -0.700 57.230 58.100 -0.283 0.000 1.137 190 Y CB 2.118 40.221 38.460 -0.595 0.000 1.207 190 Y HN 0.513 nan 8.280 nan 0.000 0.463 191 G N 1.905 110.911 108.800 0.343 0.000 2.788 191 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 191 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 191 G C -1.889 173.379 174.900 0.613 0.000 1.392 191 G CA -0.825 44.552 45.100 0.460 0.000 0.810 191 G HN 0.538 nan 8.290 nan 0.000 0.508 192 F N -0.880 119.306 119.950 0.392 0.000 2.541 192 F HA 0.650 5.177 4.527 0.000 0.000 0.331 192 F C 0.047 175.846 175.800 -0.002 0.000 1.057 192 F CA -1.192 56.903 58.000 0.157 0.000 0.975 192 F CB 2.575 41.638 39.000 0.105 0.000 1.246 192 F HN 0.120 nan 8.300 nan 0.000 0.484 193 V N 3.067 122.989 119.914 0.013 0.000 2.495 193 V HA 0.460 4.580 4.120 0.000 0.000 0.298 193 V C -0.309 175.695 176.094 -0.150 0.000 1.031 193 V CA -0.581 61.563 62.300 -0.259 0.000 0.871 193 V CB 1.777 33.319 31.823 -0.468 0.000 0.988 193 V HN 0.533 nan 8.190 nan 0.000 0.432 194 L N 2.582 123.738 121.223 -0.112 0.000 2.279 194 L HA 0.656 4.996 4.340 0.000 0.000 0.262 194 L C -0.184 176.637 176.870 -0.082 0.000 1.019 194 L CA -1.150 53.647 54.840 -0.071 0.000 0.823 194 L CB 1.986 44.050 42.059 0.008 0.000 1.358 194 L HN 0.489 nan 8.230 nan 0.000 0.432 195 K N 1.158 121.517 120.400 -0.068 0.000 2.270 195 K HA 0.078 4.398 4.320 0.000 0.000 0.276 195 K C -0.306 176.276 176.600 -0.029 0.000 1.023 195 K CA -0.020 56.232 56.287 -0.058 0.000 0.955 195 K CB 0.775 33.240 32.500 -0.059 0.000 0.975 195 K HN 0.436 nan 8.250 nan 0.000 0.471 196 E N 3.208 123.395 120.200 -0.021 0.000 2.452 196 E HA -0.094 4.256 4.350 0.000 0.000 0.261 196 E C -0.537 176.066 176.600 0.005 0.000 0.987 196 E CA 0.409 56.809 56.400 0.001 0.000 0.926 196 E CB 0.095 29.797 29.700 0.004 0.000 0.934 196 E HN 0.676 nan 8.360 nan 0.000 0.452 197 N N 1.427 120.138 118.700 0.019 0.000 2.782 197 N HA -0.217 4.523 4.740 0.000 0.000 0.251 197 N C -0.859 174.661 175.510 0.017 0.000 1.101 197 N CA 1.186 54.248 53.050 0.021 0.000 0.764 197 N CB -1.882 36.613 38.487 0.014 0.000 1.122 197 N HN 0.402 nan 8.380 nan 0.000 0.561 198 S N 1.126 116.836 115.700 0.017 0.000 2.549 198 S HA 0.198 4.669 4.470 0.000 0.000 0.286 198 S C -0.641 173.978 174.600 0.031 0.000 1.314 198 S CA -0.756 57.451 58.200 0.011 0.000 1.062 198 S CB 0.938 64.142 63.200 0.007 0.000 0.865 198 S HN 0.125 nan 8.310 nan 0.000 0.498 199 P HA 0.027 nan 4.420 nan 0.000 0.242 199 P C 0.767 178.114 177.300 0.078 0.000 1.197 199 P CA 0.627 63.752 63.100 0.042 0.000 0.765 199 P CB 0.029 31.743 31.700 0.023 0.000 0.936 200 L N -1.120 120.150 121.223 0.080 0.000 2.556 200 L HA 0.129 4.469 4.340 0.000 0.000 0.226 200 L C 2.874 179.872 176.870 0.213 0.000 1.089 200 L CA 0.156 55.093 54.840 0.162 0.000 0.864 200 L CB -0.689 41.408 42.059 0.064 0.000 1.067 200 L HN -0.042 nan 8.230 nan 0.000 0.477 201 Q N 1.595 121.484 119.800 0.148 0.000 2.062 201 Q HA -0.327 4.013 4.340 0.000 0.000 0.209 201 Q C 2.198 178.293 176.000 0.159 0.000 0.996 201 Q CA 2.401 58.295 55.803 0.151 0.000 0.859 201 Q CB 0.018 28.821 28.738 0.109 0.000 0.920 201 Q HN 0.362 nan 8.270 nan 0.000 0.415 202 K N -1.003 119.477 120.400 0.133 0.000 2.057 202 K HA -0.126 4.194 4.320 0.000 0.000 0.207 202 K C 2.002 178.678 176.600 0.126 0.000 1.049 202 K CA 1.781 58.136 56.287 0.114 0.000 0.931 202 K CB -0.088 32.465 32.500 0.088 0.000 0.714 202 K HN 0.235 nan 8.250 nan 0.000 0.440 203 T N 1.452 116.102 114.554 0.161 0.000 2.746 203 T HA -0.099 4.251 4.350 0.000 0.000 0.267 203 T C 1.807 176.600 174.700 0.155 0.000 1.039 203 T CA 1.485 63.675 62.100 0.149 0.000 1.142 203 T CB -0.124 68.879 68.868 0.226 0.000 0.866 203 T HN 0.188 nan 8.240 nan 0.000 0.444 204 I N 1.327 122.056 120.570 0.265 0.000 2.202 204 I HA -0.175 3.995 4.170 0.000 0.000 0.242 204 I C 2.508 178.751 176.117 0.210 0.000 1.091 204 I CA 0.911 62.388 61.300 0.294 0.000 1.368 204 I CB -0.383 37.871 38.000 0.424 0.000 1.058 204 I HN 0.174 nan 8.210 nan 0.000 0.410 205 N N 0.749 119.559 118.700 0.183 0.000 2.069 205 N HA -0.142 4.599 4.740 0.000 0.000 0.191 205 N C 1.942 177.525 175.510 0.121 0.000 1.031 205 N CA 1.272 54.412 53.050 0.150 0.000 0.852 205 N CB -0.533 38.034 38.487 0.134 0.000 1.018 205 N HN 0.139 nan 8.380 nan 0.000 0.423 206 V N 1.730 121.701 119.914 0.095 0.000 2.332 206 V HA -0.162 3.958 4.120 0.000 0.000 0.248 206 V C 2.377 178.505 176.094 0.058 0.000 1.055 206 V CA 1.480 63.818 62.300 0.063 0.000 1.038 206 V CB -0.360 31.486 31.823 0.038 0.000 0.651 206 V HN 0.230 nan 8.190 nan 0.000 0.450 207 E N -0.319 119.912 120.200 0.053 0.000 2.047 207 E HA -0.140 4.210 4.350 0.000 0.000 0.191 207 E C 2.220 178.866 176.600 0.076 0.000 0.987 207 E CA 1.392 57.812 56.400 0.032 0.000 0.799 207 E CB -0.274 29.414 29.700 -0.019 0.000 0.752 207 E HN 0.551 nan 8.360 nan 0.000 0.449 208 M N 0.010 119.676 119.600 0.111 0.000 2.159 208 M HA -0.151 4.329 4.480 0.000 0.000 0.263 208 M C 2.334 178.724 176.300 0.150 0.000 1.063 208 M CA 1.119 56.495 55.300 0.128 0.000 1.110 208 M CB -0.215 32.457 32.600 0.120 0.000 1.374 208 M HN 0.060 nan 8.290 nan 0.000 0.411 209 L N -0.240 121.080 121.223 0.161 0.000 2.093 209 L HA -0.216 4.124 4.340 0.000 0.000 0.208 209 L C 2.193 179.222 176.870 0.265 0.000 1.085 209 L CA 0.772 55.755 54.840 0.238 0.000 0.755 209 L CB -0.778 41.407 42.059 0.209 0.000 0.904 209 L HN 0.350 nan 8.230 nan 0.000 0.435 210 N N 0.272 119.059 118.700 0.144 0.000 2.084 210 N HA -0.141 4.600 4.740 0.000 0.000 0.190 210 N C 1.950 177.529 175.510 0.115 0.000 1.030 210 N CA 1.303 54.418 53.050 0.107 0.000 0.849 210 N CB -0.287 38.227 38.487 0.045 0.000 1.012 210 N HN 0.287 nan 8.380 nan 0.000 0.423 211 L N 0.274 121.557 121.223 0.100 0.000 2.093 211 L HA -0.123 4.217 4.340 0.000 0.000 0.208 211 L C 2.264 179.170 176.870 0.061 0.000 1.085 211 L CA 0.450 55.331 54.840 0.068 0.000 0.755 211 L CB -0.348 41.774 42.059 0.104 0.000 0.904 211 L HN 0.119 nan 8.230 nan 0.000 0.435 212 L N -0.970 120.319 121.223 0.109 0.000 1.988 212 L HA -0.216 4.124 4.340 0.000 0.000 0.207 212 L C 2.365 179.224 176.870 -0.019 0.000 1.071 212 L CA 1.912 56.781 54.840 0.048 0.000 0.744 212 L CB -0.659 41.424 42.059 0.040 0.000 0.893 212 L HN 0.075 nan 8.230 nan 0.000 0.433 213 Y N -0.421 119.888 120.300 0.015 0.000 2.352 213 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 213 Y C 2.684 178.579 175.900 -0.009 0.000 1.136 213 Y CA 1.306 59.407 58.100 0.003 0.000 1.227 213 Y CB -0.508 37.954 38.460 0.004 0.000 0.991 213 Y HN 0.434 nan 8.280 nan 0.000 0.545 214 S N -0.809 114.964 115.700 0.121 0.000 2.603 214 S HA 0.052 4.522 4.470 0.000 0.000 0.220 214 S C 0.984 175.581 174.600 -0.005 0.000 0.967 214 S CA -0.035 58.194 58.200 0.049 0.000 0.920 214 S CB -0.015 63.202 63.200 0.027 0.000 0.773 214 S HN 0.355 nan 8.310 nan 0.000 0.529 215 R N -0.964 119.524 120.500 -0.021 0.000 3.954 215 R HA -0.127 4.213 4.340 0.000 0.000 0.422 215 R C 0.926 177.154 176.300 -0.119 0.000 1.091 215 R CA 0.943 57.012 56.100 -0.053 0.000 1.168 215 R CB -2.862 27.416 30.300 -0.037 0.000 1.752 215 R HN 0.489 nan 8.270 nan 0.000 0.547 216 V N 0.908 120.719 119.914 -0.171 0.000 2.343 216 V HA -0.197 3.923 4.120 0.000 0.000 0.247 216 V C 2.471 178.135 176.094 -0.716 0.000 1.051 216 V CA 2.348 64.408 62.300 -0.401 0.000 1.036 216 V CB -0.297 31.329 31.823 -0.329 0.000 0.654 216 V HN 0.303 nan 8.190 nan 0.000 0.451 217 I N 0.325 120.695 120.570 -0.333 0.000 2.394 217 I HA -0.167 4.003 4.170 0.000 0.000 0.251 217 I C 2.600 178.749 176.117 0.054 0.000 1.136 217 I CA 1.234 62.487 61.300 -0.077 0.000 1.425 217 I CB -0.566 37.574 38.000 0.233 0.000 1.079 217 I HN 0.279 nan 8.210 nan 0.000 0.425 218 A N 0.922 123.747 122.820 0.009 0.000 1.969 218 A HA -0.207 4.113 4.320 0.000 0.000 0.218 218 A C 2.420 180.037 177.584 0.054 0.000 1.169 218 A CA 2.005 54.084 52.037 0.069 0.000 0.635 218 A CB -0.881 18.132 19.000 0.022 0.000 0.810 218 A HN 0.463 nan 8.150 nan 0.000 0.445 219 E N -0.584 119.579 120.200 -0.061 0.000 2.072 219 E HA -0.128 4.222 4.350 0.000 0.000 0.191 219 E C 1.796 178.469 176.600 0.122 0.000 0.985 219 E CA 1.152 57.532 56.400 -0.033 0.000 0.801 219 E CB -1.060 28.563 29.700 -0.129 0.000 0.750 219 E HN 0.780 nan 8.360 nan 0.000 0.452 220 F N 1.227 121.270 119.950 0.154 0.000 2.102 220 F HA -0.169 4.358 4.527 0.000 0.000 0.298 220 F C 2.947 178.932 175.800 0.308 0.000 1.105 220 F CA 1.412 59.553 58.000 0.234 0.000 1.239 220 F CB -0.342 38.824 39.000 0.277 0.000 0.991 220 F HN 0.161 nan 8.300 nan 0.000 0.474 221 T N -0.691 114.130 114.554 0.445 0.000 2.788 221 T HA -0.168 4.182 4.350 0.000 0.000 0.268 221 T C 1.687 176.553 174.700 0.276 0.000 1.044 221 T CA 1.215 63.517 62.100 0.336 0.000 1.139 221 T CB -0.256 68.822 68.868 0.351 0.000 0.867 221 T HN 0.135 nan 8.240 nan 0.000 0.454 222 E N 0.812 121.132 120.200 0.200 0.000 2.153 222 E HA -0.043 4.308 4.350 0.000 0.000 0.194 222 E C 2.459 179.099 176.600 0.067 0.000 0.988 222 E CA 0.664 57.138 56.400 0.123 0.000 0.811 222 E CB -0.141 29.605 29.700 0.076 0.000 0.746 222 E HN 0.160 nan 8.360 nan 0.000 0.466 223 R N -0.475 120.033 120.500 0.013 0.000 2.081 223 R HA -0.134 4.206 4.340 0.000 0.000 0.235 223 R C 1.665 177.784 176.300 -0.302 0.000 1.131 223 R CA 1.090 57.039 56.100 -0.251 0.000 0.960 223 R CB -0.685 29.294 30.300 -0.534 0.000 0.856 223 R HN 0.300 nan 8.270 nan 0.000 0.436 224 W N -2.168 119.179 121.300 0.078 0.000 3.220 224 W HA 0.301 4.961 4.660 0.000 0.000 0.328 224 W C 0.855 177.481 176.519 0.179 0.000 1.205 224 W CA -0.341 57.075 57.345 0.118 0.000 1.773 224 W CB 0.276 29.761 29.460 0.040 0.000 1.086 224 W HN -0.063 nan 8.180 nan 0.000 0.622 225 L N -1.235 120.171 121.223 0.306 0.000 3.066 225 L HA 0.440 4.780 4.340 0.000 0.000 0.272 225 L C 1.534 178.506 176.870 0.171 0.000 1.101 225 L CA 0.519 55.511 54.840 0.255 0.000 1.022 225 L CB -0.840 41.363 42.059 0.240 0.000 1.600 225 L HN -0.096 nan 8.230 nan 0.000 0.559 226 G N 0.000 108.881 108.800 0.135 0.000 5.446 226 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 226 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 226 G CA 0.000 45.154 45.100 0.091 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925