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 1ll2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDQAFVTLT TNDAYAKGAL VLGSSLKQHR TSRRLAVLTT PQVSDTMRKA DATA SEQUENCE LEIVFDEVIT VDILDSGDSA HLTLMKRPEL GVTLTKLHCW SLTQYSKCVF DATA SEQUENCE MDADTLVLAN IDDLFEREEL SAAPDPGWPD CFNSGVFVYQ PSVETYNQLL DATA SEQUENCE HVASEQGSFD GGDQGLLNTF FNSWATTDIR KHLPFIYNLS SISIYSYLPA DATA SEQUENCE FKAFGANAKV VHFLGQTKPW NYTYDTKTKS VRXXXXXXXT HPQFLNVWWD DATA SEQUENCE IFTTSVVPLL QQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.215 0.000 1.302 2 T N -2.241 112.289 114.554 -0.040 0.000 2.975 2 T HA 0.233 4.583 4.350 0.000 0.000 0.257 2 T C 0.606 175.360 174.700 0.091 0.000 1.003 2 T CA 0.605 62.718 62.100 0.021 0.000 0.932 2 T CB -0.089 68.790 68.868 0.018 0.000 1.087 2 T HN 0.685 nan 8.240 nan 0.000 0.512 3 D N 0.611 121.038 120.400 0.045 0.000 2.369 3 D HA 0.092 4.732 4.640 0.000 0.000 0.211 3 D C 0.306 176.672 176.300 0.110 0.000 1.077 3 D CA -0.217 53.853 54.000 0.117 0.000 0.842 3 D CB 0.159 40.981 40.800 0.037 0.000 0.947 3 D HN 0.436 nan 8.370 nan 0.000 0.509 4 Q N 0.025 119.768 119.800 -0.095 0.000 2.365 4 Q HA 0.747 5.087 4.340 0.000 0.000 0.269 4 Q C -1.155 174.535 176.000 -0.517 0.000 1.061 4 Q CA -1.015 54.586 55.803 -0.337 0.000 0.816 4 Q CB 2.850 31.183 28.738 -0.674 0.000 1.325 4 Q HN 0.210 nan 8.270 nan 0.000 0.446 5 A N 1.451 123.954 122.820 -0.528 0.000 2.612 5 A HA 0.716 5.036 4.320 0.000 0.000 0.293 5 A C -1.859 175.568 177.584 -0.262 0.000 1.075 5 A CA -0.660 51.083 52.037 -0.491 0.000 0.680 5 A CB 0.926 19.328 19.000 -0.996 0.000 1.279 5 A HN 0.566 nan 8.150 nan 0.000 0.411 6 F N 0.512 120.439 119.950 -0.038 0.000 2.394 6 F HA 0.566 5.093 4.527 0.000 0.000 0.340 6 F C 0.283 176.042 175.800 -0.068 0.000 1.105 6 F CA -0.104 57.882 58.000 -0.024 0.000 1.124 6 F CB 1.966 40.965 39.000 -0.002 0.000 1.145 6 F HN 0.263 nan 8.300 nan 0.000 0.505 7 V N 2.532 122.475 119.914 0.049 0.000 2.531 7 V HA 0.489 4.609 4.120 0.000 0.000 0.301 7 V C -0.130 175.857 176.094 -0.179 0.000 1.034 7 V CA -0.537 61.777 62.300 0.023 0.000 0.865 7 V CB 1.773 33.668 31.823 0.119 0.000 0.995 7 V HN 0.883 nan 8.190 nan 0.000 0.424 8 T N 4.048 118.517 114.554 -0.141 0.000 2.807 8 T HA 0.888 5.239 4.350 0.000 0.000 0.277 8 T C -1.551 173.080 174.700 -0.115 0.000 1.006 8 T CA -0.475 61.445 62.100 -0.300 0.000 1.006 8 T CB 1.632 70.416 68.868 -0.141 0.000 1.274 8 T HN 0.572 nan 8.240 nan 0.000 0.569 9 L N 1.012 122.209 121.223 -0.044 0.000 2.472 9 L HA 0.799 5.139 4.340 0.000 0.000 0.260 9 L C -1.253 175.631 176.870 0.023 0.000 0.963 9 L CA -0.031 54.841 54.840 0.053 0.000 0.829 9 L CB 2.344 44.548 42.059 0.243 0.000 1.348 9 L HN 0.690 nan 8.230 nan 0.000 0.408 10 T N 0.882 115.427 114.554 -0.016 0.000 3.295 10 T HA 0.424 4.774 4.350 0.000 0.000 0.331 10 T C 0.294 174.977 174.700 -0.029 0.000 1.142 10 T CA 0.308 62.402 62.100 -0.009 0.000 1.078 10 T CB 0.975 69.841 68.868 -0.003 0.000 1.150 10 T HN 0.917 nan 8.240 nan 0.000 0.465 11 T N 1.157 115.689 114.554 -0.035 0.000 3.069 11 T HA 0.311 4.662 4.350 0.000 0.000 0.252 11 T C 0.494 175.193 174.700 -0.003 0.000 1.053 11 T CA 0.051 62.134 62.100 -0.029 0.000 0.964 11 T CB -0.333 68.510 68.868 -0.043 0.000 1.005 11 T HN 0.733 nan 8.240 nan 0.000 0.532 12 N N -0.552 118.162 118.700 0.025 0.000 3.039 12 N HA 0.363 5.103 4.740 0.000 0.000 0.257 12 N C -0.668 174.846 175.510 0.006 0.000 1.497 12 N CA -0.723 52.347 53.050 0.033 0.000 0.861 12 N CB 0.415 38.945 38.487 0.072 0.000 1.479 12 N HN -0.277 nan 8.380 nan 0.000 0.547 13 D N -0.439 119.951 120.400 -0.017 0.000 2.219 13 D HA 0.058 4.698 4.640 0.000 0.000 0.205 13 D C 1.691 177.887 176.300 -0.173 0.000 0.970 13 D CA 1.607 55.570 54.000 -0.062 0.000 0.851 13 D CB -0.447 40.334 40.800 -0.032 0.000 0.943 13 D HN 0.640 nan 8.370 nan 0.000 0.488 14 A N 0.087 122.784 122.820 -0.206 0.000 1.858 14 A HA -0.201 4.119 4.320 0.000 0.000 0.216 14 A C 1.875 178.806 177.584 -1.088 0.000 1.190 14 A CA 1.111 52.804 52.037 -0.573 0.000 0.617 14 A CB -1.116 17.707 19.000 -0.294 0.000 0.827 14 A HN 0.255 nan 8.150 nan 0.000 0.443 15 Y N -0.089 119.860 120.300 -0.586 0.000 2.509 15 Y HA 0.069 4.619 4.550 0.000 0.000 0.293 15 Y C 2.704 178.368 175.900 -0.393 0.000 1.133 15 Y CA 0.462 58.237 58.100 -0.542 0.000 1.283 15 Y CB -0.306 38.089 38.460 -0.109 0.000 1.001 15 Y HN 0.348 nan 8.280 nan 0.000 0.555 16 A N 0.242 122.952 122.820 -0.184 0.000 1.969 16 A HA -0.188 4.132 4.320 0.000 0.000 0.218 16 A C 2.179 179.691 177.584 -0.119 0.000 1.169 16 A CA 1.439 53.411 52.037 -0.107 0.000 0.635 16 A CB -0.363 18.593 19.000 -0.074 0.000 0.810 16 A HN 0.379 nan 8.150 nan 0.000 0.445 17 K N -0.683 119.557 120.400 -0.268 0.000 2.057 17 K HA -0.105 4.215 4.320 0.000 0.000 0.207 17 K C 2.145 178.711 176.600 -0.055 0.000 1.049 17 K CA 1.158 57.348 56.287 -0.160 0.000 0.931 17 K CB -0.435 31.841 32.500 -0.372 0.000 0.714 17 K HN 0.461 nan 8.250 nan 0.000 0.440 18 G N 1.195 109.898 108.800 -0.161 0.000 2.421 18 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 18 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 18 G C 1.650 176.677 174.900 0.212 0.000 1.171 18 G CA 0.925 46.196 45.100 0.285 0.000 0.775 18 G HN 0.351 nan 8.290 nan 0.000 0.543 19 A N 0.536 123.430 122.820 0.123 0.000 1.940 19 A HA 0.066 4.386 4.320 0.000 0.000 0.219 19 A C 2.441 180.194 177.584 0.282 0.000 1.176 19 A CA 1.339 53.483 52.037 0.178 0.000 0.631 19 A CB -0.400 18.622 19.000 0.037 0.000 0.814 19 A HN 0.362 nan 8.150 nan 0.000 0.446 20 L N -0.812 120.515 121.223 0.172 0.000 2.056 20 L HA -0.137 4.203 4.340 0.000 0.000 0.207 20 L C 2.494 179.350 176.870 -0.023 0.000 1.078 20 L CA 0.920 55.834 54.840 0.124 0.000 0.749 20 L CB -0.450 41.650 42.059 0.068 0.000 0.901 20 L HN 0.242 nan 8.230 nan 0.000 0.433 21 V N -0.193 119.663 119.914 -0.096 0.000 2.358 21 V HA -0.254 3.866 4.120 0.000 0.000 0.246 21 V C 2.325 178.332 176.094 -0.144 0.000 1.047 21 V CA 1.471 63.606 62.300 -0.275 0.000 1.035 21 V CB -0.285 31.092 31.823 -0.744 0.000 0.658 21 V HN 0.326 nan 8.190 nan 0.000 0.452 22 L N 1.517 122.737 121.223 -0.005 0.000 1.994 22 L HA -0.027 4.314 4.340 0.000 0.000 0.208 22 L C 2.360 179.169 176.870 -0.102 0.000 1.071 22 L CA 2.623 57.468 54.840 0.009 0.000 0.745 22 L CB -1.443 40.672 42.059 0.094 0.000 0.892 22 L HN 0.253 nan 8.230 nan 0.000 0.431 23 G N -1.470 107.253 108.800 -0.128 0.000 2.442 23 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 23 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 23 G C 1.550 176.226 174.900 -0.372 0.000 1.141 23 G CA 0.966 45.785 45.100 -0.469 0.000 0.763 23 G HN 0.511 nan 8.290 nan 0.000 0.554 24 S N 0.961 116.506 115.700 -0.258 0.000 2.368 24 S HA -0.150 4.320 4.470 0.000 0.000 0.224 24 S C 2.782 177.262 174.600 -0.200 0.000 1.029 24 S CA 1.665 59.731 58.200 -0.223 0.000 0.988 24 S CB -0.341 62.740 63.200 -0.198 0.000 0.838 24 S HN 0.674 nan 8.310 nan 0.000 0.462 25 S N 1.925 117.528 115.700 -0.162 0.000 2.399 25 S HA 0.023 4.493 4.470 0.000 0.000 0.231 25 S C 1.802 176.361 174.600 -0.069 0.000 1.022 25 S CA 0.758 58.905 58.200 -0.088 0.000 0.983 25 S CB -0.644 62.550 63.200 -0.011 0.000 0.803 25 S HN 0.397 nan 8.310 nan 0.000 0.480 26 L N 0.725 121.840 121.223 -0.179 0.000 2.109 26 L HA 0.016 4.356 4.340 0.000 0.000 0.207 26 L C 2.825 179.580 176.870 -0.191 0.000 1.086 26 L CA 1.300 55.990 54.840 -0.249 0.000 0.760 26 L CB -0.314 41.473 42.059 -0.452 0.000 0.910 26 L HN 0.293 nan 8.230 nan 0.000 0.437 27 K N -0.492 119.783 120.400 -0.209 0.000 2.062 27 K HA -0.212 4.108 4.320 0.000 0.000 0.205 27 K C 2.099 178.598 176.600 -0.168 0.000 1.051 27 K CA 1.046 57.228 56.287 -0.175 0.000 0.941 27 K CB -0.111 32.276 32.500 -0.188 0.000 0.719 27 K HN 0.264 nan 8.250 nan 0.000 0.440 28 Q N 0.402 120.069 119.800 -0.222 0.000 2.181 28 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 28 Q C 0.736 176.485 176.000 -0.417 0.000 0.980 28 Q CA 1.348 56.958 55.803 -0.322 0.000 0.862 28 Q CB 0.146 28.638 28.738 -0.410 0.000 0.905 28 Q HN 0.454 nan 8.270 nan 0.000 0.429 29 H N 0.279 119.295 119.070 -0.090 0.000 2.568 29 H HA 0.223 4.779 4.556 0.000 0.000 0.302 29 H C -0.267 175.029 175.328 -0.054 0.000 1.065 29 H CA 0.015 56.023 56.048 -0.066 0.000 1.140 29 H CB 0.111 29.831 29.762 -0.072 0.000 1.474 29 H HN 0.233 nan 8.280 nan 0.000 0.545 30 R N 0.606 121.096 120.500 -0.016 0.000 3.127 30 R HA -0.146 4.195 4.340 0.000 0.000 0.247 30 R C 0.179 176.486 176.300 0.013 0.000 0.896 30 R CA 0.689 56.782 56.100 -0.012 0.000 0.624 30 R CB -2.052 28.247 30.300 -0.002 0.000 1.154 30 R HN 0.195 nan 8.270 nan 0.000 0.474 31 T N -0.790 113.764 114.554 0.000 0.000 2.913 31 T HA 0.235 4.585 4.350 0.000 0.000 0.297 31 T C 1.407 176.126 174.700 0.032 0.000 1.029 31 T CA 0.118 62.249 62.100 0.051 0.000 1.104 31 T CB 0.966 69.866 68.868 0.054 0.000 0.964 31 T HN 0.439 nan 8.240 nan 0.000 0.532 32 S N 3.826 119.548 115.700 0.037 0.000 2.556 32 S HA 0.295 4.766 4.470 0.000 0.000 0.216 32 S C 0.662 175.228 174.600 -0.058 0.000 0.970 32 S CA -0.665 57.525 58.200 -0.015 0.000 0.912 32 S CB 0.154 63.340 63.200 -0.025 0.000 0.790 32 S HN 0.540 nan 8.310 nan 0.000 0.504 33 R N 1.757 122.234 120.500 -0.039 0.000 2.608 33 R HA 0.516 4.856 4.340 0.000 0.000 0.255 33 R C 0.317 176.595 176.300 -0.038 0.000 1.086 33 R CA -0.699 55.315 56.100 -0.143 0.000 1.125 33 R CB 0.260 30.349 30.300 -0.353 0.000 1.193 33 R HN 0.273 nan 8.270 nan 0.000 0.553 34 R N 0.647 121.092 120.500 -0.091 0.000 2.577 34 R HA 0.417 4.757 4.340 0.000 0.000 0.269 34 R C -0.148 176.162 176.300 0.016 0.000 1.084 34 R CA -0.517 55.565 56.100 -0.031 0.000 1.163 34 R CB 0.344 30.635 30.300 -0.015 0.000 1.100 34 R HN 0.359 nan 8.270 nan 0.000 0.547 35 L N 1.124 122.380 121.223 0.056 0.000 2.349 35 L HA 0.587 4.928 4.340 0.000 0.000 0.278 35 L C -0.368 176.700 176.870 0.329 0.000 0.996 35 L CA -0.735 54.188 54.840 0.139 0.000 0.825 35 L CB 1.934 43.929 42.059 -0.106 0.000 1.243 35 L HN 0.662 nan 8.230 nan 0.000 0.412 36 A N 3.118 126.152 122.820 0.358 0.000 2.454 36 A HA 0.863 5.183 4.320 0.000 0.000 0.302 36 A C -1.458 176.178 177.584 0.086 0.000 1.079 36 A CA -0.642 51.558 52.037 0.272 0.000 0.731 36 A CB 2.431 21.551 19.000 0.200 0.000 1.299 36 A HN 0.431 nan 8.150 nan 0.000 0.413 37 V N 3.003 122.816 119.914 -0.169 0.000 2.686 37 V HA 0.555 4.675 4.120 0.000 0.000 0.306 37 V C -1.263 174.723 176.094 -0.181 0.000 1.065 37 V CA -0.619 61.443 62.300 -0.396 0.000 0.894 37 V CB 1.543 32.719 31.823 -1.077 0.000 1.004 37 V HN 0.822 nan 8.190 nan 0.000 0.424 38 L N 6.793 127.963 121.223 -0.088 0.000 2.290 38 L HA 0.671 5.011 4.340 0.000 0.000 0.284 38 L C 0.554 177.383 176.870 -0.068 0.000 1.078 38 L CA 0.153 54.976 54.840 -0.028 0.000 0.815 38 L CB 1.589 43.679 42.059 0.052 0.000 1.162 38 L HN 0.905 nan 8.230 nan 0.000 0.435 39 T N -1.177 113.336 114.554 -0.069 0.000 2.887 39 T HA 0.759 5.110 4.350 0.000 0.000 0.292 39 T C -0.197 174.468 174.700 -0.059 0.000 1.087 39 T CA -0.671 61.388 62.100 -0.069 0.000 1.009 39 T CB 2.120 70.942 68.868 -0.077 0.000 1.203 39 T HN 0.565 nan 8.240 nan 0.000 0.518 40 T N -2.227 112.297 114.554 -0.049 0.000 2.926 40 T HA 0.606 4.956 4.350 0.000 0.000 0.289 40 T C -2.333 172.347 174.700 -0.033 0.000 1.054 40 T CA -2.090 59.982 62.100 -0.045 0.000 1.015 40 T CB 1.280 70.126 68.868 -0.038 0.000 1.167 40 T HN 0.302 nan 8.240 nan 0.000 0.526 41 P HA 0.001 nan 4.420 nan 0.000 0.225 41 P C 1.103 178.395 177.300 -0.013 0.000 1.148 41 P CA 0.695 63.783 63.100 -0.019 0.000 0.779 41 P CB 0.016 31.706 31.700 -0.016 0.000 0.780 42 Q N -1.219 118.574 119.800 -0.011 0.000 2.436 42 Q HA 0.016 4.356 4.340 0.000 0.000 0.209 42 Q C 0.344 176.342 176.000 -0.005 0.000 0.965 42 Q CA 0.413 56.214 55.803 -0.004 0.000 0.910 42 Q CB -0.628 28.111 28.738 0.001 0.000 0.980 42 Q HN 0.112 nan 8.270 nan 0.000 0.491 43 V N 2.013 121.919 119.914 -0.012 0.000 2.470 43 V HA 0.096 4.217 4.120 0.000 0.000 0.276 43 V C 0.512 176.599 176.094 -0.011 0.000 1.040 43 V CA -0.404 61.887 62.300 -0.015 0.000 1.008 43 V CB 0.659 32.465 31.823 -0.027 0.000 0.990 43 V HN 0.313 nan 8.190 nan 0.000 0.477 44 S N 3.433 119.129 115.700 -0.006 0.000 2.580 44 S HA 0.031 4.501 4.470 0.000 0.000 0.266 44 S C 0.872 175.470 174.600 -0.003 0.000 1.354 44 S CA -0.327 57.872 58.200 -0.002 0.000 1.008 44 S CB 0.587 63.789 63.200 0.003 0.000 0.898 44 S HN 0.703 nan 8.310 nan 0.000 0.555 45 D N 1.478 121.878 120.400 -0.001 0.000 2.144 45 D HA -0.069 4.571 4.640 0.000 0.000 0.199 45 D C 1.959 178.260 176.300 0.000 0.000 0.984 45 D CA 1.730 55.730 54.000 -0.001 0.000 0.834 45 D CB -0.920 39.880 40.800 0.000 0.000 0.955 45 D HN 0.715 nan 8.370 nan 0.000 0.465 46 T N 1.126 115.682 114.554 0.002 0.000 2.708 46 T HA -0.125 4.226 4.350 0.000 0.000 0.266 46 T C 1.962 176.663 174.700 0.002 0.000 1.037 46 T CA 0.965 63.067 62.100 0.003 0.000 1.146 46 T CB -0.028 68.844 68.868 0.007 0.000 0.865 46 T HN 0.067 nan 8.240 nan 0.000 0.435 47 M N 0.745 120.346 119.600 0.002 0.000 2.132 47 M HA 0.061 4.541 4.480 0.000 0.000 0.263 47 M C 2.321 178.621 176.300 -0.000 0.000 1.065 47 M CA 1.259 56.560 55.300 0.001 0.000 1.122 47 M CB -1.102 31.493 32.600 -0.009 0.000 1.365 47 M HN 0.179 nan 8.290 nan 0.000 0.411 48 R N 0.812 121.309 120.500 -0.005 0.000 2.083 48 R HA -0.159 4.181 4.340 0.000 0.000 0.237 48 R C 2.144 178.448 176.300 0.007 0.000 1.137 48 R CA 1.627 57.724 56.100 -0.006 0.000 0.951 48 R CB -0.003 30.292 30.300 -0.009 0.000 0.851 48 R HN 0.314 nan 8.270 nan 0.000 0.434 49 K N -0.190 120.214 120.400 0.007 0.000 2.063 49 K HA -0.130 4.190 4.320 0.000 0.000 0.208 49 K C 2.102 178.712 176.600 0.016 0.000 1.048 49 K CA 1.459 57.752 56.287 0.009 0.000 0.928 49 K CB -0.161 32.340 32.500 0.003 0.000 0.713 49 K HN 0.249 nan 8.250 nan 0.000 0.442 50 A N 1.423 124.252 122.820 0.015 0.000 1.902 50 A HA -0.125 4.196 4.320 0.000 0.000 0.217 50 A C 2.125 179.746 177.584 0.063 0.000 1.181 50 A CA 1.215 53.264 52.037 0.020 0.000 0.623 50 A CB -0.631 18.374 19.000 0.009 0.000 0.818 50 A HN 0.158 nan 8.150 nan 0.000 0.443 51 L N -0.381 120.889 121.223 0.079 0.000 2.131 51 L HA -0.171 4.169 4.340 0.000 0.000 0.210 51 L C 2.467 179.447 176.870 0.184 0.000 1.092 51 L CA 1.145 56.081 54.840 0.159 0.000 0.759 51 L CB -0.527 41.546 42.059 0.023 0.000 0.903 51 L HN 0.379 nan 8.230 nan 0.000 0.435 52 E N 0.010 120.265 120.200 0.093 0.000 2.204 52 E HA -0.159 4.191 4.350 0.000 0.000 0.194 52 E C 2.189 178.836 176.600 0.077 0.000 0.989 52 E CA 0.964 57.413 56.400 0.081 0.000 0.824 52 E CB 0.109 29.834 29.700 0.042 0.000 0.756 52 E HN 0.457 nan 8.360 nan 0.000 0.477 53 I N 0.217 120.823 120.570 0.060 0.000 2.339 53 I HA -0.133 4.037 4.170 0.000 0.000 0.245 53 I C 2.427 178.547 176.117 0.004 0.000 1.096 53 I CA 0.612 61.926 61.300 0.022 0.000 1.408 53 I CB -0.998 37.001 38.000 -0.002 0.000 1.092 53 I HN -0.089 nan 8.210 nan 0.000 0.423 54 V N 0.332 120.256 119.914 0.018 0.000 2.453 54 V HA -0.119 4.001 4.120 0.000 0.000 0.247 54 V C 0.802 176.744 176.094 -0.255 0.000 1.048 54 V CA 0.996 63.224 62.300 -0.119 0.000 1.049 54 V CB -0.538 31.203 31.823 -0.136 0.000 0.672 54 V HN 0.015 nan 8.190 nan 0.000 0.457 55 F N 0.252 120.190 119.950 -0.020 0.000 2.425 55 F HA 0.362 4.889 4.527 0.000 0.000 0.331 55 F C 1.325 177.130 175.800 0.009 0.000 1.085 55 F CA -0.852 57.145 58.000 -0.005 0.000 1.028 55 F CB 0.726 39.728 39.000 0.003 0.000 1.177 55 F HN -0.071 nan 8.300 nan 0.000 0.487 56 D N 0.532 121.035 120.400 0.172 0.000 2.183 56 D HA -0.105 4.535 4.640 0.000 0.000 0.203 56 D C 0.289 176.682 176.300 0.155 0.000 0.969 56 D CA 1.287 55.362 54.000 0.125 0.000 0.842 56 D CB 0.325 41.188 40.800 0.105 0.000 0.957 56 D HN 0.592 nan 8.370 nan 0.000 0.484 57 E N 0.167 120.493 120.200 0.211 0.000 2.290 57 E HA 0.347 4.697 4.350 0.000 0.000 0.274 57 E C -1.748 174.929 176.600 0.128 0.000 0.889 57 E CA -0.468 56.031 56.400 0.165 0.000 0.760 57 E CB 2.319 32.139 29.700 0.199 0.000 1.206 57 E HN -0.316 nan 8.360 nan 0.000 0.419 58 V N 5.622 125.576 119.914 0.067 0.000 2.378 58 V HA 0.405 4.525 4.120 0.000 0.000 0.288 58 V C -0.400 175.696 176.094 0.003 0.000 1.016 58 V CA -0.626 61.674 62.300 0.000 0.000 0.840 58 V CB 0.946 32.763 31.823 -0.009 0.000 0.994 58 V HN 0.580 nan 8.190 nan 0.000 0.431 59 I N 3.744 124.310 120.570 -0.006 0.000 2.392 59 I HA 0.474 4.644 4.170 0.000 0.000 0.295 59 I C 0.566 176.669 176.117 -0.023 0.000 0.985 59 I CA 0.253 61.555 61.300 0.003 0.000 1.221 59 I CB 1.978 39.998 38.000 0.033 0.000 1.366 59 I HN 0.500 nan 8.210 nan 0.000 0.467 60 T N 5.322 119.861 114.554 -0.025 0.000 2.758 60 T HA 0.596 4.946 4.350 0.000 0.000 0.285 60 T C -0.426 174.238 174.700 -0.060 0.000 0.981 60 T CA -0.482 61.593 62.100 -0.041 0.000 0.965 60 T CB 1.069 69.918 68.868 -0.031 0.000 0.927 60 T HN 0.212 nan 8.240 nan 0.000 0.448 61 V N 3.288 123.143 119.914 -0.098 0.000 2.540 61 V HA 0.489 4.609 4.120 0.000 0.000 0.302 61 V C -0.610 175.399 176.094 -0.142 0.000 1.035 61 V CA -0.769 61.422 62.300 -0.182 0.000 0.873 61 V CB 1.936 33.552 31.823 -0.345 0.000 0.992 61 V HN 0.815 nan 8.190 nan 0.000 0.428 62 D N 3.779 124.112 120.400 -0.112 0.000 2.404 62 D HA 0.312 4.952 4.640 0.000 0.000 0.267 62 D C 0.914 177.203 176.300 -0.018 0.000 1.194 62 D CA -0.452 53.515 54.000 -0.056 0.000 0.910 62 D CB 1.109 41.888 40.800 -0.035 0.000 1.090 62 D HN 0.544 nan 8.370 nan 0.000 0.511 63 I N -0.162 120.408 120.570 -0.000 0.000 3.001 63 I HA -0.016 4.154 4.170 0.000 0.000 0.268 63 I C 1.089 177.329 176.117 0.204 0.000 1.267 63 I CA 0.432 61.794 61.300 0.104 0.000 1.472 63 I CB -0.013 38.049 38.000 0.104 0.000 1.089 63 I HN 0.203 nan 8.210 nan 0.000 0.468 64 L N 0.728 122.025 121.223 0.123 0.000 2.478 64 L HA 0.094 4.434 4.340 0.000 0.000 0.223 64 L C 0.871 177.756 176.870 0.024 0.000 1.140 64 L CA 0.460 55.391 54.840 0.151 0.000 0.842 64 L CB -0.584 41.516 42.059 0.069 0.000 0.953 64 L HN 0.339 nan 8.230 nan 0.000 0.452 65 D N -0.395 119.969 120.400 -0.060 0.000 2.225 65 D HA 0.067 4.707 4.640 0.000 0.000 0.248 65 D C 0.796 176.845 176.300 -0.419 0.000 1.096 65 D CA -0.015 53.868 54.000 -0.195 0.000 0.863 65 D CB 1.951 42.698 40.800 -0.089 0.000 1.156 65 D HN -0.125 nan 8.370 nan 0.000 0.450 66 S N 2.102 117.464 115.700 -0.564 0.000 2.440 66 S HA -0.097 4.374 4.470 0.000 0.000 0.238 66 S C 1.772 176.280 174.600 -0.154 0.000 1.010 66 S CA 0.941 58.831 58.200 -0.516 0.000 0.972 66 S CB 0.067 63.105 63.200 -0.271 0.000 0.774 66 S HN 0.716 nan 8.310 nan 0.000 0.501 67 G N 0.794 109.533 108.800 -0.101 0.000 2.650 67 G HA2 -0.067 3.893 3.960 0.000 0.000 0.214 67 G HA3 -0.067 3.893 3.960 0.000 0.000 0.214 67 G C 0.251 175.171 174.900 0.033 0.000 1.136 67 G CA -0.108 44.980 45.100 -0.020 0.000 0.789 67 G HN 0.412 nan 8.290 nan 0.000 0.536 68 D N 0.636 121.070 120.400 0.056 0.000 2.304 68 D HA 0.107 4.747 4.640 0.000 0.000 0.250 68 D C 1.836 178.251 176.300 0.192 0.000 1.107 68 D CA 0.284 54.372 54.000 0.146 0.000 0.885 68 D CB 1.459 42.362 40.800 0.172 0.000 1.192 68 D HN 0.147 nan 8.370 nan 0.000 0.436 69 S N 2.692 118.515 115.700 0.206 0.000 2.440 69 S HA -0.153 4.317 4.470 0.000 0.000 0.238 69 S C 1.620 176.337 174.600 0.195 0.000 1.010 69 S CA 0.893 59.208 58.200 0.193 0.000 0.972 69 S CB 0.005 63.340 63.200 0.226 0.000 0.774 69 S HN 0.496 nan 8.310 nan 0.000 0.501 70 A N 0.458 123.432 122.820 0.257 0.000 2.238 70 A HA 0.240 4.561 4.320 0.000 0.000 0.210 70 A C 1.684 179.358 177.584 0.150 0.000 1.179 70 A CA 0.628 52.781 52.037 0.193 0.000 0.827 70 A CB -0.845 18.333 19.000 0.297 0.000 0.856 70 A HN 0.639 nan 8.150 nan 0.000 0.488 71 H N 0.781 119.906 119.070 0.093 0.000 2.289 71 H HA -0.149 4.407 4.556 0.000 0.000 0.296 71 H C 1.652 177.000 175.328 0.033 0.000 1.091 71 H CA 2.395 58.476 56.048 0.056 0.000 1.274 71 H CB -0.259 29.532 29.762 0.048 0.000 1.364 71 H HN 0.376 nan 8.280 nan 0.000 0.490 72 L N -0.692 120.507 121.223 -0.039 0.000 2.042 72 L HA -0.203 4.137 4.340 0.000 0.000 0.210 72 L C 2.458 179.258 176.870 -0.116 0.000 1.076 72 L CA 1.879 56.661 54.840 -0.097 0.000 0.749 72 L CB -0.618 41.441 42.059 0.001 0.000 0.893 72 L HN 0.399 nan 8.230 nan 0.000 0.432 73 T N 0.094 114.603 114.554 -0.075 0.000 2.833 73 T HA -0.174 4.176 4.350 0.000 0.000 0.269 73 T C 1.785 176.427 174.700 -0.096 0.000 1.054 73 T CA 1.086 63.138 62.100 -0.080 0.000 1.135 73 T CB -0.195 68.629 68.868 -0.073 0.000 0.869 73 T HN 0.142 nan 8.240 nan 0.000 0.466 74 L N 0.838 121.993 121.223 -0.114 0.000 2.056 74 L HA 0.009 4.350 4.340 0.000 0.000 0.207 74 L C 2.134 178.919 176.870 -0.142 0.000 1.078 74 L CA 1.674 56.447 54.840 -0.113 0.000 0.749 74 L CB -0.625 41.371 42.059 -0.105 0.000 0.901 74 L HN 0.120 nan 8.230 nan 0.000 0.433 75 M N -0.422 119.047 119.600 -0.219 0.000 2.117 75 M HA -0.216 4.264 4.480 0.000 0.000 0.262 75 M C 2.308 178.546 176.300 -0.103 0.000 1.065 75 M CA 1.700 56.896 55.300 -0.172 0.000 1.114 75 M CB -1.160 31.317 32.600 -0.204 0.000 1.361 75 M HN 0.353 nan 8.290 nan 0.000 0.408 76 K N 0.476 120.817 120.400 -0.097 0.000 2.031 76 K HA -0.066 4.254 4.320 0.000 0.000 0.205 76 K C 0.339 176.899 176.600 -0.067 0.000 1.049 76 K CA 0.988 57.231 56.287 -0.072 0.000 0.939 76 K CB 0.312 32.769 32.500 -0.071 0.000 0.717 76 K HN 0.208 nan 8.250 nan 0.000 0.438 77 R N 0.567 121.024 120.500 -0.072 0.000 2.477 77 R HA 0.189 4.529 4.340 0.000 0.000 0.285 77 R C -2.369 173.896 176.300 -0.059 0.000 1.415 77 R CA -1.644 54.417 56.100 -0.065 0.000 1.446 77 R CB 1.423 31.679 30.300 -0.073 0.000 1.110 77 R HN 0.111 nan 8.270 nan 0.000 0.590 78 P HA -0.240 nan 4.420 nan 0.000 0.218 78 P C 1.170 178.450 177.300 -0.034 0.000 1.148 78 P CA 1.072 64.147 63.100 -0.040 0.000 0.822 78 P CB 0.304 31.985 31.700 -0.033 0.000 0.784 79 E N 0.296 120.473 120.200 -0.037 0.000 2.472 79 E HA -0.121 4.230 4.350 0.000 0.000 0.200 79 E C 1.175 177.750 176.600 -0.042 0.000 1.046 79 E CA 0.889 57.267 56.400 -0.036 0.000 0.871 79 E CB -0.941 28.736 29.700 -0.039 0.000 0.806 79 E HN 0.329 nan 8.360 nan 0.000 0.533 80 L N 0.647 121.842 121.223 -0.047 0.000 2.700 80 L HA 0.287 4.627 4.340 0.000 0.000 0.234 80 L C 2.047 178.899 176.870 -0.030 0.000 1.156 80 L CA 0.086 54.896 54.840 -0.050 0.000 0.946 80 L CB 0.080 42.099 42.059 -0.067 0.000 1.216 80 L HN 0.142 nan 8.230 nan 0.000 0.493 81 G N 0.736 109.523 108.800 -0.022 0.000 2.553 81 G HA2 -0.254 3.707 3.960 0.000 0.000 0.218 81 G HA3 -0.254 3.707 3.960 0.000 0.000 0.218 81 G C 1.468 176.367 174.900 -0.001 0.000 1.195 81 G CA 1.200 46.295 45.100 -0.007 0.000 0.779 81 G HN 0.174 nan 8.290 nan 0.000 0.577 82 V N 0.718 120.624 119.914 -0.013 0.000 2.343 82 V HA -0.179 3.941 4.120 0.000 0.000 0.247 82 V C 3.161 179.257 176.094 0.002 0.000 1.051 82 V CA 2.354 64.645 62.300 -0.015 0.000 1.036 82 V CB -0.945 30.856 31.823 -0.038 0.000 0.654 82 V HN 0.415 nan 8.190 nan 0.000 0.451 83 T N 0.571 115.118 114.554 -0.010 0.000 2.684 83 T HA -0.164 4.186 4.350 0.000 0.000 0.267 83 T C 1.877 176.593 174.700 0.028 0.000 1.036 83 T CA 1.670 63.762 62.100 -0.014 0.000 1.148 83 T CB -0.329 68.507 68.868 -0.053 0.000 0.863 83 T HN 0.315 nan 8.240 nan 0.000 0.436 84 L N 0.591 121.840 121.223 0.042 0.000 2.083 84 L HA -0.118 4.222 4.340 0.000 0.000 0.209 84 L C 2.898 179.930 176.870 0.270 0.000 1.083 84 L CA 1.167 56.077 54.840 0.117 0.000 0.752 84 L CB -1.026 41.089 42.059 0.093 0.000 0.899 84 L HN 0.287 nan 8.230 nan 0.000 0.433 85 T N -0.643 114.008 114.554 0.161 0.000 2.737 85 T HA -0.222 4.128 4.350 0.000 0.000 0.265 85 T C 1.919 176.741 174.700 0.203 0.000 1.038 85 T CA 1.411 63.581 62.100 0.116 0.000 1.144 85 T CB -0.089 68.782 68.868 0.006 0.000 0.866 85 T HN 0.243 nan 8.240 nan 0.000 0.434 86 K N 0.953 121.436 120.400 0.139 0.000 2.063 86 K HA -0.038 4.282 4.320 0.000 0.000 0.208 86 K C 2.127 178.830 176.600 0.170 0.000 1.048 86 K CA 1.123 57.469 56.287 0.099 0.000 0.928 86 K CB -0.368 32.118 32.500 -0.023 0.000 0.713 86 K HN 0.291 nan 8.250 nan 0.000 0.442 87 L N 0.319 121.691 121.223 0.247 0.000 2.261 87 L HA -0.180 4.160 4.340 0.000 0.000 0.216 87 L C 1.704 178.871 176.870 0.496 0.000 1.114 87 L CA 1.031 56.086 54.840 0.358 0.000 0.777 87 L CB -0.568 41.600 42.059 0.182 0.000 0.910 87 L HN 0.324 nan 8.230 nan 0.000 0.440 88 H N -0.889 118.355 119.070 0.290 0.000 2.561 88 H HA -0.121 4.436 4.556 0.000 0.000 0.278 88 H C 2.323 177.732 175.328 0.135 0.000 1.014 88 H CA 1.158 57.281 56.048 0.125 0.000 1.211 88 H CB -0.343 29.448 29.762 0.049 0.000 1.365 88 H HN 0.588 nan 8.280 nan 0.000 0.594 89 C N -1.417 118.038 119.300 0.257 0.000 2.419 89 C HA -0.117 4.343 4.460 0.000 0.000 0.281 89 C C 2.283 177.383 174.990 0.183 0.000 1.336 89 C CA -0.201 58.909 59.018 0.153 0.000 1.770 89 C CB -1.112 26.582 27.740 -0.077 0.000 1.929 89 C HN 0.646 nan 8.230 nan 0.000 0.509 90 W N 1.720 123.115 121.300 0.158 0.000 2.937 90 W HA 0.118 4.778 4.660 0.000 0.000 0.245 90 W C 1.939 178.561 176.519 0.171 0.000 1.306 90 W CA 0.814 58.319 57.345 0.265 0.000 1.470 90 W CB -0.320 29.278 29.460 0.230 0.000 1.132 90 W HN 0.429 nan 8.180 nan 0.000 0.675 91 S N 0.323 116.136 115.700 0.188 0.000 2.558 91 S HA 0.090 4.560 4.470 0.000 0.000 0.217 91 S C 1.057 175.704 174.600 0.078 0.000 0.975 91 S CA 0.118 58.324 58.200 0.010 0.000 0.912 91 S CB -0.139 62.932 63.200 -0.215 0.000 0.776 91 S HN 0.066 nan 8.310 nan 0.000 0.526 92 L N 3.315 124.635 121.223 0.161 0.000 2.650 92 L HA 0.091 4.431 4.340 0.000 0.000 0.239 92 L C 1.577 178.504 176.870 0.094 0.000 1.412 92 L CA -0.111 54.816 54.840 0.144 0.000 1.219 92 L CB -1.026 41.215 42.059 0.302 0.000 1.534 92 L HN 0.294 nan 8.230 nan 0.000 0.430 93 T N -3.643 110.940 114.554 0.048 0.000 3.155 93 T HA -0.157 4.193 4.350 0.000 0.000 0.264 93 T C 1.641 176.307 174.700 -0.057 0.000 1.160 93 T CA 0.442 62.562 62.100 0.033 0.000 1.075 93 T CB -0.106 68.787 68.868 0.043 0.000 0.921 93 T HN 0.607 nan 8.240 nan 0.000 0.533 94 Q N 0.105 119.785 119.800 -0.201 0.000 2.435 94 Q HA 0.011 4.351 4.340 0.000 0.000 0.207 94 Q C -0.318 175.442 176.000 -0.399 0.000 0.956 94 Q CA 0.487 56.082 55.803 -0.346 0.000 0.917 94 Q CB -0.479 27.947 28.738 -0.521 0.000 0.997 94 Q HN 0.720 nan 8.270 nan 0.000 0.497 95 Y N 0.804 121.097 120.300 -0.012 0.000 2.409 95 Y HA 0.213 4.763 4.550 0.000 0.000 0.339 95 Y C 1.413 177.284 175.900 -0.047 0.000 1.033 95 Y CA -0.445 57.629 58.100 -0.044 0.000 1.094 95 Y CB 2.016 40.435 38.460 -0.068 0.000 1.210 95 Y HN 0.050 nan 8.280 nan 0.000 0.456 96 S N 0.936 116.700 115.700 0.107 0.000 2.458 96 S HA 0.103 4.573 4.470 0.000 0.000 0.223 96 S C 0.273 174.878 174.600 0.008 0.000 1.019 96 S CA 0.244 58.473 58.200 0.049 0.000 0.937 96 S CB 0.299 63.518 63.200 0.032 0.000 0.788 96 S HN 0.644 nan 8.310 nan 0.000 0.511 97 K N -0.498 119.886 120.400 -0.027 0.000 2.543 97 K HA 0.595 4.915 4.320 0.000 0.000 0.255 97 K C -2.049 174.446 176.600 -0.175 0.000 0.934 97 K CA -0.722 55.499 56.287 -0.110 0.000 0.810 97 K CB 1.949 34.453 32.500 0.007 0.000 1.315 97 K HN 0.289 nan 8.250 nan 0.000 0.433 98 C N 1.745 120.734 119.300 -0.518 0.000 3.080 98 C HA 0.608 5.069 4.460 0.000 0.000 0.307 98 C C -0.888 173.706 174.990 -0.659 0.000 1.311 98 C CA -0.834 57.843 59.018 -0.568 0.000 1.533 98 C CB 1.706 28.972 27.740 -0.790 0.000 1.970 98 C HN 0.527 nan 8.230 nan 0.000 0.467 99 V N 2.075 121.648 119.914 -0.567 0.000 2.326 99 V HA 0.317 4.438 4.120 0.000 0.000 0.281 99 V C -0.463 175.468 176.094 -0.271 0.000 1.015 99 V CA -0.178 61.807 62.300 -0.526 0.000 0.823 99 V CB 0.823 32.173 31.823 -0.788 0.000 1.009 99 V HN 0.721 nan 8.190 nan 0.000 0.436 100 F N 6.577 126.247 119.950 -0.467 0.000 2.443 100 F HA 0.669 5.197 4.527 0.000 0.000 0.353 100 F C 0.033 175.608 175.800 -0.374 0.000 1.101 100 F CA -0.076 57.613 58.000 -0.518 0.000 1.226 100 F CB 0.746 39.016 39.000 -1.217 0.000 1.140 100 F HN 0.362 nan 8.300 nan 0.000 0.557 101 M N 5.021 123.898 119.600 -1.206 0.000 2.267 101 M HA 0.199 4.679 4.480 0.000 0.000 0.289 101 M C -1.139 174.654 176.300 -0.844 0.000 1.043 101 M CA -0.948 53.933 55.300 -0.699 0.000 0.928 101 M CB 1.869 34.300 32.600 -0.282 0.000 1.613 101 M HN 0.470 nan 8.290 nan 0.000 0.450 102 D N 1.598 121.784 120.400 -0.358 0.000 2.419 102 D HA 0.147 4.788 4.640 0.000 0.000 0.236 102 D C 0.907 177.219 176.300 0.020 0.000 1.165 102 D CA 0.447 54.423 54.000 -0.040 0.000 0.882 102 D CB 1.218 42.059 40.800 0.069 0.000 1.201 102 D HN 0.737 nan 8.370 nan 0.000 0.443 103 A N 2.306 125.239 122.820 0.188 0.000 2.121 103 A HA -0.120 4.200 4.320 0.000 0.000 0.218 103 A C 1.011 178.858 177.584 0.438 0.000 1.154 103 A CA 1.025 53.231 52.037 0.281 0.000 0.679 103 A CB -0.151 19.061 19.000 0.353 0.000 0.795 103 A HN 0.592 nan 8.150 nan 0.000 0.458 104 D N 0.357 121.051 120.400 0.490 0.000 2.561 104 D HA 0.059 4.700 4.640 0.000 0.000 0.232 104 D C 0.295 176.895 176.300 0.500 0.000 1.198 104 D CA 0.508 54.828 54.000 0.533 0.000 0.826 104 D CB -0.827 40.262 40.800 0.482 0.000 0.992 104 D HN 0.321 nan 8.370 nan 0.000 0.490 105 T N -2.214 112.534 114.554 0.323 0.000 2.942 105 T HA 0.647 4.997 4.350 0.000 0.000 0.289 105 T C -0.551 174.299 174.700 0.251 0.000 1.044 105 T CA -1.070 61.142 62.100 0.187 0.000 1.023 105 T CB 2.305 71.138 68.868 -0.057 0.000 1.123 105 T HN 0.073 nan 8.240 nan 0.000 0.512 106 L N 1.328 122.639 121.223 0.146 0.000 2.470 106 L HA 0.682 5.022 4.340 0.000 0.000 0.268 106 L C -1.267 175.596 176.870 -0.012 0.000 0.964 106 L CA -0.756 54.173 54.840 0.148 0.000 0.839 106 L CB 2.134 44.394 42.059 0.335 0.000 1.276 106 L HN 0.680 nan 8.230 nan 0.000 0.403 107 V N 6.349 126.249 119.914 -0.023 0.000 2.465 107 V HA 0.244 4.364 4.120 0.000 0.000 0.279 107 V C 0.551 176.593 176.094 -0.087 0.000 1.045 107 V CA -0.285 61.962 62.300 -0.087 0.000 0.938 107 V CB 1.378 33.139 31.823 -0.105 0.000 0.986 107 V HN 0.735 nan 8.190 nan 0.000 0.467 108 L N 4.215 125.295 121.223 -0.238 0.000 2.638 108 L HA 0.616 4.956 4.340 0.000 0.000 0.232 108 L C 0.699 177.128 176.870 -0.735 0.000 1.099 108 L CA 0.668 55.339 54.840 -0.282 0.000 0.883 108 L CB -0.040 41.928 42.059 -0.153 0.000 1.136 108 L HN 0.818 nan 8.230 nan 0.000 0.492 109 A N -1.056 121.279 122.820 -0.810 0.000 2.601 109 A HA 0.453 4.774 4.320 0.000 0.000 0.291 109 A C -0.780 176.579 177.584 -0.375 0.000 1.075 109 A CA -0.704 50.920 52.037 -0.689 0.000 0.671 109 A CB 0.463 19.277 19.000 -0.309 0.000 1.277 109 A HN 0.042 nan 8.150 nan 0.000 0.417 110 N N 0.041 118.656 118.700 -0.142 0.000 2.412 110 N HA 0.287 5.027 4.740 0.000 0.000 0.258 110 N C 0.457 176.001 175.510 0.057 0.000 1.236 110 N CA 0.682 53.740 53.050 0.014 0.000 0.882 110 N CB 0.096 38.625 38.487 0.070 0.000 1.066 110 N HN 0.630 nan 8.380 nan 0.000 0.465 111 I N -0.968 119.692 120.570 0.150 0.000 3.658 111 I HA 0.366 4.536 4.170 0.000 0.000 0.328 111 I C -0.246 176.100 176.117 0.381 0.000 1.567 111 I CA -0.468 61.006 61.300 0.289 0.000 1.078 111 I CB 0.573 38.769 38.000 0.327 0.000 1.267 111 I HN 0.302 nan 8.210 nan 0.000 0.495 112 D N 2.766 123.390 120.400 0.373 0.000 2.309 112 D HA -0.172 4.468 4.640 0.000 0.000 0.212 112 D C 1.594 178.092 176.300 0.330 0.000 0.968 112 D CA 1.458 55.730 54.000 0.452 0.000 0.882 112 D CB 0.023 41.004 40.800 0.302 0.000 0.918 112 D HN 0.657 nan 8.370 nan 0.000 0.503 113 D N 0.287 120.813 120.400 0.210 0.000 2.350 113 D HA -0.141 4.499 4.640 0.000 0.000 0.216 113 D C 2.014 178.325 176.300 0.019 0.000 0.968 113 D CA 0.152 54.229 54.000 0.128 0.000 0.894 113 D CB -0.717 40.160 40.800 0.128 0.000 0.909 113 D HN 0.261 nan 8.370 nan 0.000 0.520 114 L N -0.868 120.308 121.223 -0.078 0.000 2.191 114 L HA -0.064 4.276 4.340 0.000 0.000 0.212 114 L C 1.635 178.261 176.870 -0.407 0.000 1.103 114 L CA 0.687 55.319 54.840 -0.346 0.000 0.769 114 L CB -0.457 41.311 42.059 -0.485 0.000 0.908 114 L HN -0.068 nan 8.230 nan 0.000 0.438 115 F N 0.007 119.866 119.950 -0.152 0.000 2.771 115 F HA -0.093 4.435 4.527 0.000 0.000 0.299 115 F C 2.125 177.862 175.800 -0.105 0.000 1.177 115 F CA 0.574 58.475 58.000 -0.164 0.000 1.450 115 F CB -0.320 38.573 39.000 -0.178 0.000 1.114 115 F HN 0.119 nan 8.300 nan 0.000 0.587 116 E N -0.385 119.827 120.200 0.021 0.000 2.371 116 E HA -0.006 4.344 4.350 0.000 0.000 0.194 116 E C 0.998 177.585 176.600 -0.022 0.000 1.012 116 E CA 0.067 56.475 56.400 0.013 0.000 0.860 116 E CB 0.274 29.981 29.700 0.011 0.000 0.811 116 E HN 0.178 nan 8.360 nan 0.000 0.502 117 R N 1.358 121.813 120.500 -0.075 0.000 2.637 117 R HA 0.258 4.598 4.340 0.000 0.000 0.269 117 R C 0.199 176.467 176.300 -0.054 0.000 1.089 117 R CA 0.205 56.260 56.100 -0.075 0.000 1.177 117 R CB 0.416 30.639 30.300 -0.127 0.000 1.091 117 R HN 0.109 nan 8.270 nan 0.000 0.540 118 E N 0.602 120.787 120.200 -0.025 0.000 2.235 118 E HA 0.167 4.517 4.350 0.000 0.000 0.265 118 E C -0.696 175.906 176.600 0.004 0.000 0.940 118 E CA -0.782 55.619 56.400 0.002 0.000 0.819 118 E CB 1.729 31.447 29.700 0.029 0.000 1.206 118 E HN 0.409 nan 8.360 nan 0.000 0.409 119 E N 1.950 122.172 120.200 0.037 0.000 2.384 119 E HA 0.051 4.401 4.350 0.000 0.000 0.266 119 E C -1.021 175.585 176.600 0.010 0.000 1.012 119 E CA -0.344 56.076 56.400 0.034 0.000 0.901 119 E CB 0.595 30.396 29.700 0.168 0.000 0.967 119 E HN 0.183 nan 8.360 nan 0.000 0.435 120 L N 4.306 125.459 121.223 -0.117 0.000 2.298 120 L HA 0.364 4.705 4.340 0.000 0.000 0.284 120 L C -1.179 175.578 176.870 -0.189 0.000 1.013 120 L CA -0.197 54.435 54.840 -0.348 0.000 0.824 120 L CB 1.159 42.607 42.059 -1.019 0.000 1.221 120 L HN 0.448 nan 8.230 nan 0.000 0.418 121 S N 4.010 119.637 115.700 -0.120 0.000 2.454 121 S HA 0.950 5.420 4.470 0.000 0.000 0.306 121 S C -0.241 174.307 174.600 -0.087 0.000 1.100 121 S CA -0.429 57.752 58.200 -0.031 0.000 1.087 121 S CB 1.768 64.951 63.200 -0.027 0.000 1.019 121 S HN 0.895 nan 8.310 nan 0.000 0.480 122 A N 1.714 124.516 122.820 -0.030 0.000 2.601 122 A HA 0.863 5.183 4.320 0.000 0.000 0.291 122 A C -0.904 176.767 177.584 0.145 0.000 1.075 122 A CA -0.665 51.332 52.037 -0.066 0.000 0.671 122 A CB 0.593 19.326 19.000 -0.445 0.000 1.277 122 A HN 1.009 nan 8.150 nan 0.000 0.417 123 A N 0.831 123.763 122.820 0.187 0.000 2.302 123 A HA 0.780 5.101 4.320 0.000 0.000 0.285 123 A C -2.655 175.116 177.584 0.312 0.000 1.105 123 A CA -1.564 50.669 52.037 0.327 0.000 0.816 123 A CB -0.320 18.891 19.000 0.351 0.000 1.067 123 A HN 0.473 nan 8.150 nan 0.000 0.489 124 P HA 0.164 nan 4.420 nan 0.000 0.268 124 P C -0.906 176.579 177.300 0.309 0.000 1.205 124 P CA 0.115 63.464 63.100 0.415 0.000 0.771 124 P CB 0.485 32.451 31.700 0.443 0.000 0.858 125 D N 3.434 123.961 120.400 0.213 0.000 2.225 125 D HA 0.271 4.911 4.640 0.000 0.000 0.248 125 D C -2.249 174.162 176.300 0.185 0.000 1.096 125 D CA -2.268 51.859 54.000 0.213 0.000 0.863 125 D CB 0.258 41.146 40.800 0.146 0.000 1.156 125 D HN 0.159 nan 8.370 nan 0.000 0.450 126 P HA 0.230 nan 4.420 nan 0.000 0.272 126 P C 0.737 178.110 177.300 0.122 0.000 1.240 126 P CA 0.106 63.266 63.100 0.101 0.000 0.791 126 P CB 1.059 32.844 31.700 0.142 0.000 0.978 127 G N -0.351 108.503 108.800 0.089 0.000 4.165 127 G HA2 -0.201 3.759 3.960 0.000 0.000 0.211 127 G HA3 -0.201 3.759 3.960 0.000 0.000 0.211 127 G C -0.733 174.277 174.900 0.183 0.000 1.469 127 G CA -0.046 45.131 45.100 0.128 0.000 0.964 127 G HN 0.591 nan 8.290 nan 0.000 0.613 128 W N 2.785 124.114 121.300 0.049 0.000 2.492 128 W HA 0.565 5.225 4.660 0.000 0.000 0.287 128 W C -2.355 174.218 176.519 0.090 0.000 1.008 128 W CA -1.511 55.867 57.345 0.054 0.000 1.557 128 W CB 1.397 30.882 29.460 0.042 0.000 1.419 128 W HN 0.196 nan 8.180 nan 0.000 0.408 129 P HA -0.158 nan 4.420 nan 0.000 0.222 129 P C 0.770 178.255 177.300 0.309 0.000 1.142 129 P CA 1.643 64.817 63.100 0.123 0.000 0.788 129 P CB 0.361 32.068 31.700 0.011 0.000 0.767 130 D N -2.054 118.510 120.400 0.274 0.000 2.328 130 D HA 0.036 4.676 4.640 0.000 0.000 0.226 130 D C -0.036 176.669 176.300 0.676 0.000 1.066 130 D CA 0.271 54.569 54.000 0.498 0.000 0.861 130 D CB -0.317 40.693 40.800 0.349 0.000 0.912 130 D HN 0.133 nan 8.370 nan 0.000 0.521 131 C N 0.878 120.485 119.300 0.512 0.000 2.456 131 C HA 0.546 5.006 4.460 0.000 0.000 0.325 131 C C -0.065 174.777 174.990 -0.247 0.000 1.217 131 C CA -1.174 57.922 59.018 0.129 0.000 1.687 131 C CB 0.131 27.954 27.740 0.137 0.000 2.270 131 C HN 0.222 nan 8.230 nan 0.000 0.499 132 F N 1.524 121.040 119.950 -0.725 0.000 2.377 132 F HA 0.460 4.987 4.527 0.000 0.000 0.328 132 F C 0.200 175.802 175.800 -0.330 0.000 1.094 132 F CA -1.029 56.395 58.000 -0.960 0.000 1.093 132 F CB 0.383 38.399 39.000 -1.640 0.000 1.214 132 F HN 0.516 nan 8.300 nan 0.000 0.518 133 N N 1.301 120.071 118.700 0.117 0.000 2.430 133 N HA 0.018 4.758 4.740 0.000 0.000 0.265 133 N C 0.500 176.215 175.510 0.341 0.000 1.100 133 N CA 0.279 53.448 53.050 0.199 0.000 0.961 133 N CB 1.316 39.965 38.487 0.271 0.000 1.075 133 N HN 0.859 nan 8.380 nan 0.000 0.478 134 S N 1.722 117.600 115.700 0.298 0.000 2.701 134 S HA 0.049 4.519 4.470 0.000 0.000 0.220 134 S C 1.567 176.487 174.600 0.534 0.000 0.954 134 S CA 0.078 58.525 58.200 0.412 0.000 0.936 134 S CB -0.063 63.261 63.200 0.206 0.000 0.777 134 S HN 0.610 nan 8.310 nan 0.000 0.518 135 G N 0.594 109.652 108.800 0.430 0.000 2.572 135 G HA2 0.275 4.235 3.960 0.000 0.000 0.216 135 G HA3 0.275 4.235 3.960 0.000 0.000 0.216 135 G C 0.153 175.183 174.900 0.216 0.000 1.133 135 G CA 0.389 45.673 45.100 0.306 0.000 0.791 135 G HN 0.503 nan 8.290 nan 0.000 0.538 136 V N 0.570 120.657 119.914 0.289 0.000 2.655 136 V HA 0.608 4.728 4.120 0.000 0.000 0.301 136 V C -1.232 175.015 176.094 0.254 0.000 1.082 136 V CA -0.859 61.531 62.300 0.150 0.000 0.899 136 V CB 1.272 33.133 31.823 0.063 0.000 1.014 136 V HN 0.359 nan 8.190 nan 0.000 0.429 137 F N 3.105 123.103 119.950 0.079 0.000 2.678 137 F HA 0.869 5.396 4.527 0.000 0.000 0.308 137 F C -1.277 174.497 175.800 -0.044 0.000 1.118 137 F CA -1.267 56.709 58.000 -0.040 0.000 0.959 137 F CB 1.365 40.302 39.000 -0.104 0.000 1.305 137 F HN 0.145 nan 8.300 nan 0.000 0.443 138 V N 3.535 123.494 119.914 0.074 0.000 2.407 138 V HA 0.552 4.672 4.120 0.000 0.000 0.278 138 V C -0.679 175.490 176.094 0.125 0.000 1.037 138 V CA -0.483 61.767 62.300 -0.083 0.000 0.900 138 V CB 0.569 32.271 31.823 -0.203 0.000 0.983 138 V HN 0.912 nan 8.190 nan 0.000 0.459 139 Y N 1.867 122.116 120.300 -0.085 0.000 2.677 139 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 139 Y C -0.665 175.216 175.900 -0.031 0.000 1.154 139 Y CA -1.377 56.711 58.100 -0.019 0.000 1.070 139 Y CB 1.900 40.284 38.460 -0.126 0.000 1.294 139 Y HN 0.483 nan 8.280 nan 0.000 0.475 140 Q N 2.658 122.565 119.800 0.179 0.000 2.339 140 Q HA 0.497 4.837 4.340 0.000 0.000 0.268 140 Q C -2.902 173.286 176.000 0.315 0.000 1.027 140 Q CA -2.367 53.499 55.803 0.105 0.000 0.759 140 Q CB 1.939 30.793 28.738 0.194 0.000 1.244 140 Q HN 0.458 nan 8.270 nan 0.000 0.464 141 P HA -0.043 nan 4.420 nan 0.000 0.264 141 P C -1.317 176.218 177.300 0.391 0.000 1.183 141 P CA 0.442 63.747 63.100 0.343 0.000 0.763 141 P CB 0.776 32.601 31.700 0.208 0.000 0.807 142 S N 2.013 118.012 115.700 0.499 0.000 2.582 142 S HA 0.151 4.622 4.470 0.000 0.000 0.287 142 S C 0.604 175.387 174.600 0.305 0.000 1.146 142 S CA -0.734 57.675 58.200 0.349 0.000 0.941 142 S CB 0.460 63.871 63.200 0.352 0.000 1.115 142 S HN 0.007 nan 8.310 nan 0.000 0.458 143 V N 4.901 124.935 119.914 0.199 0.000 2.407 143 V HA -0.097 4.023 4.120 0.000 0.000 0.248 143 V C 2.417 178.613 176.094 0.171 0.000 1.055 143 V CA 2.298 64.703 62.300 0.174 0.000 1.049 143 V CB -0.676 31.210 31.823 0.106 0.000 0.662 143 V HN 0.915 nan 8.190 nan 0.000 0.455 144 E N -0.056 120.221 120.200 0.128 0.000 2.051 144 E HA -0.194 4.156 4.350 0.000 0.000 0.192 144 E C 2.323 178.945 176.600 0.036 0.000 0.991 144 E CA 1.882 58.329 56.400 0.079 0.000 0.799 144 E CB -0.319 29.430 29.700 0.081 0.000 0.748 144 E HN 0.572 nan 8.360 nan 0.000 0.449 145 T N 0.582 115.169 114.554 0.056 0.000 2.746 145 T HA -0.217 4.133 4.350 0.000 0.000 0.267 145 T C 1.613 176.106 174.700 -0.346 0.000 1.039 145 T CA 1.447 63.472 62.100 -0.125 0.000 1.142 145 T CB -0.499 68.326 68.868 -0.072 0.000 0.866 145 T HN 0.277 nan 8.240 nan 0.000 0.444 146 Y N 3.003 123.164 120.300 -0.231 0.000 2.097 146 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 146 Y C 2.225 177.982 175.900 -0.238 0.000 1.152 146 Y CA 1.507 59.475 58.100 -0.220 0.000 1.136 146 Y CB -0.612 37.829 38.460 -0.031 0.000 0.975 146 Y HN 0.110 nan 8.280 nan 0.000 0.498 147 N N 0.414 119.002 118.700 -0.186 0.000 2.149 147 N HA -0.197 4.543 4.740 0.000 0.000 0.188 147 N C 1.771 177.114 175.510 -0.278 0.000 1.019 147 N CA 1.815 54.722 53.050 -0.238 0.000 0.857 147 N CB -0.468 37.988 38.487 -0.052 0.000 0.997 147 N HN 0.612 nan 8.380 nan 0.000 0.426 148 Q N 0.254 119.892 119.800 -0.270 0.000 2.079 148 Q HA 0.038 4.379 4.340 0.000 0.000 0.200 148 Q C 2.197 177.936 176.000 -0.435 0.000 0.974 148 Q CA 0.779 56.445 55.803 -0.229 0.000 0.840 148 Q CB -0.051 28.625 28.738 -0.103 0.000 0.898 148 Q HN 0.335 nan 8.270 nan 0.000 0.430 149 L N -0.064 120.686 121.223 -0.788 0.000 2.056 149 L HA -0.178 4.163 4.340 0.000 0.000 0.207 149 L C 2.256 178.799 176.870 -0.546 0.000 1.078 149 L CA 0.427 54.748 54.840 -0.865 0.000 0.749 149 L CB -0.309 41.150 42.059 -1.000 0.000 0.901 149 L HN 0.268 nan 8.230 nan 0.000 0.433 150 L N -0.507 120.373 121.223 -0.572 0.000 2.083 150 L HA -0.255 4.086 4.340 0.000 0.000 0.209 150 L C 2.556 179.277 176.870 -0.249 0.000 1.083 150 L CA 1.873 56.443 54.840 -0.451 0.000 0.752 150 L CB -0.653 41.048 42.059 -0.598 0.000 0.899 150 L HN 0.257 nan 8.230 nan 0.000 0.433 151 H N -1.492 117.406 119.070 -0.287 0.000 2.353 151 H HA -0.104 4.452 4.556 0.000 0.000 0.300 151 H C 2.040 177.277 175.328 -0.152 0.000 1.090 151 H CA 2.082 58.021 56.048 -0.181 0.000 1.327 151 H CB -0.177 29.499 29.762 -0.143 0.000 1.383 151 H HN 0.182 nan 8.280 nan 0.000 0.508 152 V N 0.560 120.340 119.914 -0.224 0.000 2.427 152 V HA -0.201 3.919 4.120 0.000 0.000 0.248 152 V C 2.719 178.676 176.094 -0.227 0.000 1.051 152 V CA 1.473 63.638 62.300 -0.225 0.000 1.048 152 V CB -1.201 30.553 31.823 -0.116 0.000 0.666 152 V HN 0.671 nan 8.190 nan 0.000 0.456 153 A N -0.507 122.175 122.820 -0.231 0.000 1.902 153 A HA -0.240 4.080 4.320 0.000 0.000 0.217 153 A C 2.571 180.049 177.584 -0.176 0.000 1.181 153 A CA 2.328 54.247 52.037 -0.195 0.000 0.623 153 A CB -0.734 18.147 19.000 -0.199 0.000 0.818 153 A HN 0.492 nan 8.150 nan 0.000 0.443 154 S N -0.905 114.678 115.700 -0.196 0.000 2.357 154 S HA -0.169 4.301 4.470 0.000 0.000 0.221 154 S C 2.062 176.550 174.600 -0.186 0.000 1.031 154 S CA 1.725 59.824 58.200 -0.168 0.000 0.982 154 S CB -0.307 62.804 63.200 -0.147 0.000 0.853 154 S HN 0.547 nan 8.310 nan 0.000 0.458 155 E N 1.108 121.139 120.200 -0.283 0.000 2.077 155 E HA -0.128 4.223 4.350 0.000 0.000 0.193 155 E C 2.062 178.562 176.600 -0.168 0.000 0.989 155 E CA 1.883 58.124 56.400 -0.264 0.000 0.800 155 E CB -0.104 29.340 29.700 -0.427 0.000 0.746 155 E HN 0.860 nan 8.360 nan 0.000 0.452 156 Q N -2.296 117.411 119.800 -0.155 0.000 2.157 156 Q HA 0.291 4.632 4.340 0.000 0.000 0.235 156 Q C 0.928 176.873 176.000 -0.090 0.000 0.803 156 Q CA 0.278 56.019 55.803 -0.103 0.000 0.967 156 Q CB 0.908 29.597 28.738 -0.082 0.000 1.150 156 Q HN 0.163 nan 8.270 nan 0.000 0.482 157 G N 1.898 110.631 108.800 -0.112 0.000 2.562 157 G HA2 -0.289 3.671 3.960 0.000 0.000 0.250 157 G HA3 -0.289 3.671 3.960 0.000 0.000 0.250 157 G C -0.602 174.228 174.900 -0.115 0.000 1.269 157 G CA -0.051 44.984 45.100 -0.108 0.000 0.919 157 G HN 0.552 nan 8.290 nan 0.000 0.574 158 S N -0.742 114.882 115.700 -0.126 0.000 2.532 158 S HA 0.613 5.084 4.470 0.000 0.000 0.299 158 S C 0.966 175.472 174.600 -0.156 0.000 1.105 158 S CA 0.459 58.541 58.200 -0.198 0.000 1.018 158 S CB 0.982 64.019 63.200 -0.271 0.000 1.021 158 S HN 1.756 nan 8.310 nan 0.000 0.483 159 F N 3.275 123.162 119.950 -0.106 0.000 2.408 159 F HA 0.130 4.657 4.527 0.000 0.000 0.300 159 F C 1.107 176.840 175.800 -0.112 0.000 1.090 159 F CA 1.143 59.075 58.000 -0.113 0.000 1.427 159 F CB -0.307 38.611 39.000 -0.137 0.000 1.070 159 F HN 0.563 nan 8.300 nan 0.000 0.549 160 D N -1.364 118.848 120.400 -0.313 0.000 2.535 160 D HA 0.213 4.853 4.640 0.000 0.000 0.229 160 D C 1.705 177.916 176.300 -0.149 0.000 1.238 160 D CA 0.128 54.030 54.000 -0.163 0.000 0.824 160 D CB -0.182 40.469 40.800 -0.248 0.000 1.045 160 D HN 0.378 nan 8.370 nan 0.000 0.500 161 G N -0.665 108.046 108.800 -0.148 0.000 2.196 161 G HA2 -0.134 3.827 3.960 0.000 0.000 0.268 161 G HA3 -0.134 3.827 3.960 0.000 0.000 0.268 161 G C 0.595 175.425 174.900 -0.117 0.000 0.975 161 G CA 0.335 45.370 45.100 -0.108 0.000 0.648 161 G HN 0.916 nan 8.290 nan 0.000 0.538 162 G N -1.044 107.655 108.800 -0.167 0.000 3.022 162 G HA2 0.612 4.573 3.960 0.000 0.000 0.284 162 G HA3 0.612 4.573 3.960 0.000 0.000 0.284 162 G C 0.579 175.371 174.900 -0.180 0.000 1.375 162 G CA 0.668 45.686 45.100 -0.138 0.000 0.902 162 G HN 0.349 nan 8.290 nan 0.000 0.538 163 D N -1.035 119.287 120.400 -0.130 0.000 2.178 163 D HA -0.191 4.449 4.640 0.000 0.000 0.202 163 D C 1.751 177.938 176.300 -0.187 0.000 0.974 163 D CA 1.078 54.997 54.000 -0.135 0.000 0.841 163 D CB -0.021 40.734 40.800 -0.075 0.000 0.953 163 D HN 0.504 nan 8.370 nan 0.000 0.478 164 Q N 0.910 120.590 119.800 -0.201 0.000 2.096 164 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 164 Q C 2.337 178.043 176.000 -0.490 0.000 0.982 164 Q CA 2.115 57.749 55.803 -0.281 0.000 0.850 164 Q CB -0.409 28.202 28.738 -0.211 0.000 0.901 164 Q HN 0.405 nan 8.270 nan 0.000 0.422 165 G N 0.909 109.275 108.800 -0.722 0.000 2.418 165 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 165 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 165 G C 1.316 175.810 174.900 -0.677 0.000 1.158 165 G CA 0.840 45.097 45.100 -1.405 0.000 0.771 165 G HN 0.387 nan 8.290 nan 0.000 0.545 166 L N 0.519 121.494 121.223 -0.413 0.000 2.017 166 L HA 0.087 4.427 4.340 0.000 0.000 0.208 166 L C 2.691 179.485 176.870 -0.127 0.000 1.073 166 L CA 1.461 56.164 54.840 -0.228 0.000 0.745 166 L CB -0.498 41.433 42.059 -0.213 0.000 0.894 166 L HN 0.206 nan 8.230 nan 0.000 0.432 167 L N -0.460 120.698 121.223 -0.108 0.000 2.093 167 L HA -0.188 4.152 4.340 0.000 0.000 0.208 167 L C 2.393 179.404 176.870 0.236 0.000 1.085 167 L CA 1.227 56.142 54.840 0.125 0.000 0.755 167 L CB -0.808 41.351 42.059 0.166 0.000 0.904 167 L HN 0.413 nan 8.230 nan 0.000 0.435 168 N N -0.554 118.052 118.700 -0.157 0.000 2.188 168 N HA -0.128 4.612 4.740 0.000 0.000 0.184 168 N C 1.748 177.334 175.510 0.126 0.000 1.018 168 N CA 1.791 54.737 53.050 -0.172 0.000 0.858 168 N CB -0.012 38.284 38.487 -0.319 0.000 0.989 168 N HN 0.327 nan 8.380 nan 0.000 0.426 169 T N 0.478 115.102 114.554 0.116 0.000 2.777 169 T HA -0.075 4.276 4.350 0.000 0.000 0.266 169 T C 1.633 176.371 174.700 0.063 0.000 1.040 169 T CA 0.627 62.797 62.100 0.117 0.000 1.141 169 T CB -0.320 68.612 68.868 0.107 0.000 0.868 169 T HN 0.198 nan 8.240 nan 0.000 0.444 170 F N 0.857 120.727 119.950 -0.133 0.000 2.128 170 F HA 0.166 4.693 4.527 0.000 0.000 0.295 170 F C 0.415 176.002 175.800 -0.355 0.000 1.100 170 F CA 0.883 58.681 58.000 -0.337 0.000 1.260 170 F CB -0.005 38.638 39.000 -0.596 0.000 1.009 170 F HN 0.055 nan 8.300 nan 0.000 0.476 171 F N 1.760 121.829 119.950 0.200 0.000 2.560 171 F HA 0.183 4.710 4.527 0.000 0.000 0.338 171 F C 1.088 177.048 175.800 0.266 0.000 1.201 171 F CA -0.427 57.687 58.000 0.189 0.000 1.291 171 F CB -0.708 38.478 39.000 0.310 0.000 1.627 171 F HN 0.127 nan 8.300 nan 0.000 0.588 172 N N -1.833 117.003 118.700 0.226 0.000 2.461 172 N HA -0.075 4.666 4.740 0.000 0.000 0.188 172 N C 1.100 176.763 175.510 0.255 0.000 1.134 172 N CA 0.215 53.405 53.050 0.233 0.000 0.878 172 N CB 0.113 38.664 38.487 0.106 0.000 0.972 172 N HN 0.141 nan 8.380 nan 0.000 0.456 173 S N -0.066 115.793 115.700 0.264 0.000 2.528 173 S HA -0.032 4.439 4.470 0.000 0.000 0.219 173 S C 0.981 175.753 174.600 0.287 0.000 0.985 173 S CA -0.343 57.986 58.200 0.216 0.000 0.914 173 S CB -0.338 62.954 63.200 0.153 0.000 0.776 173 S HN 0.542 nan 8.310 nan 0.000 0.526 174 W N 3.065 124.509 121.300 0.240 0.000 2.290 174 W HA -0.372 4.288 4.660 0.000 0.000 0.323 174 W C 2.320 179.040 176.519 0.336 0.000 1.260 174 W CA 2.038 59.548 57.345 0.275 0.000 1.266 174 W CB -0.623 29.064 29.460 0.379 0.000 1.149 174 W HN 0.267 nan 8.180 nan 0.000 0.482 175 A N -1.092 121.952 122.820 0.373 0.000 2.015 175 A HA -0.129 4.191 4.320 0.000 0.000 0.219 175 A C 1.803 179.381 177.584 -0.010 0.000 1.163 175 A CA 2.356 54.474 52.037 0.135 0.000 0.646 175 A CB -1.211 18.004 19.000 0.358 0.000 0.806 175 A HN 0.438 nan 8.150 nan 0.000 0.448 176 T N -4.761 109.806 114.554 0.023 0.000 3.040 176 T HA 0.318 4.668 4.350 0.000 0.000 0.266 176 T C 0.165 174.837 174.700 -0.047 0.000 1.005 176 T CA 0.399 62.486 62.100 -0.023 0.000 0.906 176 T CB 0.187 69.069 68.868 0.022 0.000 1.082 176 T HN 0.108 nan 8.240 nan 0.000 0.531 177 T N 2.620 117.143 114.554 -0.052 0.000 2.921 177 T HA 0.511 4.861 4.350 0.000 0.000 0.297 177 T C -1.497 173.164 174.700 -0.066 0.000 1.013 177 T CA -0.456 61.621 62.100 -0.039 0.000 0.990 177 T CB 1.624 70.506 68.868 0.023 0.000 1.023 177 T HN 0.219 nan 8.240 nan 0.000 0.447 178 D N 1.549 121.907 120.400 -0.069 0.000 4.621 178 D HA -0.146 4.494 4.640 0.000 0.000 0.241 178 D C 0.522 176.757 176.300 -0.109 0.000 1.065 178 D CA 0.040 54.004 54.000 -0.061 0.000 1.247 178 D CB -0.333 40.462 40.800 -0.007 0.000 0.793 178 D HN 0.559 nan 8.370 nan 0.000 0.391 179 I N 3.823 124.306 120.570 -0.147 0.000 2.567 179 I HA -0.184 3.986 4.170 0.000 0.000 0.257 179 I C 2.213 178.290 176.117 -0.065 0.000 1.184 179 I CA 1.175 62.356 61.300 -0.199 0.000 1.451 179 I CB 0.055 37.950 38.000 -0.175 0.000 1.089 179 I HN 0.318 nan 8.210 nan 0.000 0.441 180 R N 0.572 121.057 120.500 -0.025 0.000 2.237 180 R HA -0.051 4.289 4.340 0.000 0.000 0.219 180 R C 1.763 178.093 176.300 0.049 0.000 1.080 180 R CA 0.748 56.855 56.100 0.012 0.000 0.995 180 R CB -0.552 29.750 30.300 0.003 0.000 0.875 180 R HN 0.443 nan 8.270 nan 0.000 0.462 181 K N -0.236 120.208 120.400 0.075 0.000 2.444 181 K HA 0.007 4.327 4.320 0.000 0.000 0.193 181 K C -0.242 176.545 176.600 0.310 0.000 1.024 181 K CA 0.126 56.502 56.287 0.149 0.000 1.077 181 K CB 0.111 32.705 32.500 0.157 0.000 0.833 181 K HN 0.118 nan 8.250 nan 0.000 0.517 182 H N 1.013 120.122 119.070 0.064 0.000 2.820 182 H HA 0.193 4.750 4.556 0.000 0.000 0.278 182 H C -0.452 174.993 175.328 0.194 0.000 1.142 182 H CA -0.251 55.910 56.048 0.187 0.000 1.346 182 H CB 0.096 29.833 29.762 -0.042 0.000 1.438 182 H HN -0.049 nan 8.280 nan 0.000 0.473 183 L N 5.699 127.096 121.223 0.290 0.000 2.416 183 L HA 0.211 4.551 4.340 0.000 0.000 0.272 183 L C -1.824 175.226 176.870 0.299 0.000 1.161 183 L CA -1.924 53.015 54.840 0.166 0.000 0.845 183 L CB 0.502 42.593 42.059 0.054 0.000 1.119 183 L HN 0.401 nan 8.230 nan 0.000 0.464 184 P HA -0.108 nan 4.420 nan 0.000 0.266 184 P C 0.417 177.970 177.300 0.422 0.000 1.193 184 P CA 0.236 63.560 63.100 0.374 0.000 0.770 184 P CB 0.368 32.294 31.700 0.377 0.000 0.836 185 F N 3.675 123.740 119.950 0.193 0.000 2.250 185 F HA -0.181 4.346 4.527 0.000 0.000 0.301 185 F C 1.704 177.589 175.800 0.141 0.000 1.077 185 F CA 0.872 58.976 58.000 0.174 0.000 1.348 185 F CB -0.091 38.996 39.000 0.146 0.000 1.040 185 F HN 0.256 nan 8.300 nan 0.000 0.509 186 I N -2.715 117.893 120.570 0.063 0.000 3.176 186 I HA -0.200 3.970 4.170 0.000 0.000 0.275 186 I C 0.971 176.949 176.117 -0.232 0.000 1.298 186 I CA 0.972 62.191 61.300 -0.136 0.000 1.445 186 I CB -0.968 36.953 38.000 -0.133 0.000 1.075 186 I HN 0.054 nan 8.210 nan 0.000 0.482 187 Y N 1.257 121.521 120.300 -0.059 0.000 2.466 187 Y HA 0.229 4.780 4.550 0.000 0.000 0.272 187 Y C 0.791 176.641 175.900 -0.082 0.000 1.169 187 Y CA -0.047 58.022 58.100 -0.053 0.000 1.285 187 Y CB 0.247 38.709 38.460 0.002 0.000 1.078 187 Y HN 0.311 nan 8.280 nan 0.000 0.523 188 N N 0.507 119.185 118.700 -0.036 0.000 2.820 188 N HA 0.016 4.756 4.740 0.000 0.000 0.209 188 N C -1.937 173.360 175.510 -0.356 0.000 1.406 188 N CA -0.160 52.846 53.050 -0.073 0.000 0.916 188 N CB -0.250 38.292 38.487 0.092 0.000 1.532 188 N HN 0.014 nan 8.380 nan 0.000 0.559 189 L N 2.507 123.438 121.223 -0.487 0.000 2.433 189 L HA 0.388 4.728 4.340 0.000 0.000 0.284 189 L C 0.264 176.904 176.870 -0.383 0.000 1.120 189 L CA -0.206 54.195 54.840 -0.731 0.000 0.879 189 L CB -0.193 41.596 42.059 -0.450 0.000 1.232 189 L HN 0.399 nan 8.230 nan 0.000 0.454 190 S N 2.195 117.746 115.700 -0.248 0.000 2.481 190 S HA 0.040 4.510 4.470 0.000 0.000 0.282 190 S C 1.458 176.018 174.600 -0.066 0.000 1.243 190 S CA 0.005 58.161 58.200 -0.074 0.000 1.078 190 S CB 0.234 63.482 63.200 0.079 0.000 0.916 190 S HN 0.843 nan 8.310 nan 0.000 0.495 191 S N 4.291 119.898 115.700 -0.155 0.000 2.461 191 S HA -0.242 4.228 4.470 0.000 0.000 0.246 191 S C 1.652 176.244 174.600 -0.014 0.000 1.007 191 S CA 1.273 59.410 58.200 -0.105 0.000 0.976 191 S CB -1.140 61.988 63.200 -0.120 0.000 0.763 191 S HN 1.020 nan 8.310 nan 0.000 0.508 192 I N -0.658 119.924 120.570 0.020 0.000 2.406 192 I HA 0.014 4.184 4.170 0.000 0.000 0.249 192 I C 2.032 178.218 176.117 0.116 0.000 1.122 192 I CA 1.223 62.565 61.300 0.071 0.000 1.431 192 I CB -0.812 37.228 38.000 0.067 0.000 1.087 192 I HN 0.112 nan 8.210 nan 0.000 0.424 193 S N 1.901 117.694 115.700 0.154 0.000 2.488 193 S HA -0.029 4.442 4.470 0.000 0.000 0.246 193 S C 1.816 176.525 174.600 0.183 0.000 0.992 193 S CA 1.037 59.377 58.200 0.233 0.000 0.963 193 S CB -0.458 63.007 63.200 0.443 0.000 0.754 193 S HN 0.448 nan 8.310 nan 0.000 0.519 194 I N -0.246 120.338 120.570 0.024 0.000 2.830 194 I HA -0.080 4.091 4.170 0.000 0.000 0.263 194 I C 1.658 177.845 176.117 0.117 0.000 1.230 194 I CA 1.135 62.344 61.300 -0.150 0.000 1.480 194 I CB -1.294 36.442 38.000 -0.440 0.000 1.095 194 I HN 0.459 nan 8.210 nan 0.000 0.455 195 Y N 0.472 120.785 120.300 0.022 0.000 2.382 195 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 195 Y C 2.913 178.868 175.900 0.091 0.000 1.151 195 Y CA 0.691 58.821 58.100 0.048 0.000 1.198 195 Y CB 0.357 38.827 38.460 0.016 0.000 1.195 195 Y HN 0.049 nan 8.280 nan 0.000 0.530 196 S N 0.084 115.860 115.700 0.127 0.000 2.369 196 S HA -0.323 4.147 4.470 0.000 0.000 0.225 196 S C 0.601 175.287 174.600 0.143 0.000 1.043 196 S CA 1.531 59.739 58.200 0.014 0.000 1.074 196 S CB -0.733 62.496 63.200 0.049 0.000 0.962 196 S HN 0.535 nan 8.310 nan 0.000 0.433 197 Y N 1.165 121.528 120.300 0.105 0.000 2.658 197 Y HA 0.336 4.886 4.550 0.000 0.000 0.362 197 Y C 0.633 176.651 175.900 0.197 0.000 1.017 197 Y CA -0.941 57.236 58.100 0.128 0.000 1.134 197 Y CB 0.497 39.027 38.460 0.117 0.000 1.144 197 Y HN 0.279 nan 8.280 nan 0.000 0.655 198 L N 5.496 126.972 121.223 0.423 0.000 2.046 198 L HA -0.006 4.334 4.340 0.000 0.000 0.208 198 L C -1.266 175.761 176.870 0.262 0.000 1.077 198 L CA 1.866 56.910 54.840 0.340 0.000 0.747 198 L CB -1.048 41.180 42.059 0.282 0.000 0.896 198 L HN 0.338 nan 8.230 nan 0.000 0.432 199 P HA -0.174 nan 4.420 nan 0.000 0.215 199 P C 1.561 178.771 177.300 -0.150 0.000 1.153 199 P CA 2.084 65.241 63.100 0.095 0.000 0.853 199 P CB -0.183 31.668 31.700 0.251 0.000 0.788 200 A N -1.247 121.313 122.820 -0.434 0.000 1.898 200 A HA -0.200 4.120 4.320 0.000 0.000 0.216 200 A C 2.102 179.622 177.584 -0.107 0.000 1.181 200 A CA 1.324 53.054 52.037 -0.511 0.000 0.620 200 A CB -1.821 16.602 19.000 -0.961 0.000 0.819 200 A HN 0.143 nan 8.150 nan 0.000 0.442 201 F N 0.945 120.856 119.950 -0.065 0.000 2.134 201 F HA -0.117 4.410 4.527 0.000 0.000 0.299 201 F C 2.051 177.837 175.800 -0.024 0.000 1.097 201 F CA 1.945 59.974 58.000 0.048 0.000 1.264 201 F CB -0.224 38.841 39.000 0.109 0.000 1.001 201 F HN 0.140 nan 8.300 nan 0.000 0.479 202 K N -0.029 120.250 120.400 -0.203 0.000 2.097 202 K HA -0.091 4.230 4.320 0.000 0.000 0.206 202 K C 2.264 178.633 176.600 -0.385 0.000 1.049 202 K CA 1.205 57.306 56.287 -0.310 0.000 0.933 202 K CB -0.466 31.954 32.500 -0.132 0.000 0.717 202 K HN 0.344 nan 8.250 nan 0.000 0.442 203 A N 0.188 122.711 122.820 -0.495 0.000 1.930 203 A HA -0.004 4.316 4.320 0.000 0.000 0.215 203 A C 1.531 178.636 177.584 -0.798 0.000 1.176 203 A CA 0.989 52.567 52.037 -0.765 0.000 0.632 203 A CB -0.187 18.091 19.000 -1.204 0.000 0.819 203 A HN 0.267 nan 8.150 nan 0.000 0.445 204 F N -1.727 118.150 119.950 -0.122 0.000 2.784 204 F HA 0.253 4.780 4.527 0.000 0.000 0.323 204 F C 2.302 178.045 175.800 -0.096 0.000 1.085 204 F CA 0.032 57.987 58.000 -0.075 0.000 1.196 204 F CB -0.116 38.881 39.000 -0.005 0.000 1.053 204 F HN 0.222 nan 8.300 nan 0.000 0.578 205 G N 0.949 109.668 108.800 -0.135 0.000 2.469 205 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 205 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 205 G C 1.857 176.695 174.900 -0.103 0.000 1.136 205 G CA 1.045 45.991 45.100 -0.257 0.000 0.759 205 G HN 0.402 nan 8.290 nan 0.000 0.562 206 A N 0.626 123.344 122.820 -0.171 0.000 2.131 206 A HA -0.048 4.273 4.320 0.000 0.000 0.220 206 A C 1.962 179.552 177.584 0.009 0.000 1.158 206 A CA 1.473 53.473 52.037 -0.061 0.000 0.665 206 A CB -0.428 18.521 19.000 -0.085 0.000 0.795 206 A HN 0.554 nan 8.150 nan 0.000 0.460 207 N N -0.161 118.553 118.700 0.024 0.000 2.336 207 N HA 0.303 5.044 4.740 0.000 0.000 0.189 207 N C 0.373 175.865 175.510 -0.031 0.000 1.113 207 N CA 0.021 53.075 53.050 0.007 0.000 0.858 207 N CB 0.088 38.592 38.487 0.029 0.000 0.970 207 N HN 0.457 nan 8.380 nan 0.000 0.471 208 A N 1.277 124.107 122.820 0.016 0.000 2.567 208 A HA -0.039 4.281 4.320 0.000 0.000 0.240 208 A C 0.955 178.443 177.584 -0.159 0.000 1.053 208 A CA 0.524 52.529 52.037 -0.053 0.000 0.755 208 A CB 0.340 19.357 19.000 0.029 0.000 0.978 208 A HN 0.288 nan 8.150 nan 0.000 0.507 209 K N 1.150 121.391 120.400 -0.265 0.000 2.350 209 K HA 0.273 4.593 4.320 0.000 0.000 0.196 209 K C -0.604 175.840 176.600 -0.260 0.000 1.084 209 K CA 0.526 56.629 56.287 -0.307 0.000 0.967 209 K CB 0.708 32.913 32.500 -0.491 0.000 0.950 209 K HN 0.485 nan 8.250 nan 0.000 0.512 210 V N 1.992 121.755 119.914 -0.251 0.000 2.623 210 V HA 0.262 4.382 4.120 0.000 0.000 0.304 210 V C -0.758 175.157 176.094 -0.299 0.000 1.054 210 V CA -0.977 61.195 62.300 -0.213 0.000 0.882 210 V CB 2.087 33.846 31.823 -0.106 0.000 1.002 210 V HN -0.202 nan 8.190 nan 0.000 0.424 211 V N 3.901 123.588 119.914 -0.378 0.000 2.472 211 V HA 0.438 4.558 4.120 0.000 0.000 0.290 211 V C -0.278 175.575 176.094 -0.400 0.000 1.037 211 V CA -0.489 61.468 62.300 -0.572 0.000 0.908 211 V CB 1.495 32.733 31.823 -0.975 0.000 0.985 211 V HN 0.941 nan 8.190 nan 0.000 0.454 212 H N 4.292 123.070 119.070 -0.487 0.000 2.708 212 H HA 0.397 4.953 4.556 0.000 0.000 0.320 212 H C -0.857 174.280 175.328 -0.319 0.000 0.991 212 H CA -0.942 54.945 56.048 -0.269 0.000 1.243 212 H CB 0.893 30.589 29.762 -0.109 0.000 1.446 212 H HN 0.596 nan 8.280 nan 0.000 0.502 213 F N 6.236 126.275 119.950 0.148 0.000 2.705 213 F HA 0.086 4.613 4.527 0.000 0.000 0.355 213 F C 0.551 176.286 175.800 -0.108 0.000 1.172 213 F CA -0.335 57.647 58.000 -0.031 0.000 1.332 213 F CB -0.198 38.729 39.000 -0.121 0.000 1.621 213 F HN 0.363 nan 8.300 nan 0.000 0.605 214 L N 1.823 122.909 121.223 -0.228 0.000 2.513 214 L HA 0.560 4.900 4.340 0.000 0.000 0.272 214 L C 0.562 177.383 176.870 -0.082 0.000 1.187 214 L CA 0.588 55.244 54.840 -0.307 0.000 0.895 214 L CB -0.132 41.597 42.059 -0.550 0.000 1.147 214 L HN 0.570 nan 8.230 nan 0.000 0.483 215 G N 3.258 112.044 108.800 -0.023 0.000 2.359 215 G HA2 -0.107 3.853 3.960 0.000 0.000 0.303 215 G HA3 -0.107 3.853 3.960 0.000 0.000 0.303 215 G C -0.289 174.611 174.900 -0.000 0.000 1.293 215 G CA -0.250 44.849 45.100 -0.003 0.000 0.964 215 G HN 0.463 nan 8.290 nan 0.000 0.531 216 Q N -0.495 119.298 119.800 -0.012 0.000 2.050 216 Q HA 0.007 4.348 4.340 0.000 0.000 0.202 216 Q C 1.361 177.306 176.000 -0.093 0.000 0.980 216 Q CA 1.805 57.592 55.803 -0.027 0.000 0.840 216 Q CB -0.416 28.305 28.738 -0.027 0.000 0.898 216 Q HN 0.616 nan 8.270 nan 0.000 0.424 217 T N 2.927 117.408 114.554 -0.122 0.000 2.729 217 T HA 0.213 4.563 4.350 0.000 0.000 0.296 217 T C 0.123 174.650 174.700 -0.288 0.000 0.928 217 T CA -0.417 61.548 62.100 -0.224 0.000 1.045 217 T CB 0.967 69.707 68.868 -0.213 0.000 0.902 217 T HN -0.111 nan 8.240 nan 0.000 0.500 218 K N 3.853 123.891 120.400 -0.603 0.000 2.139 218 K HA 0.346 4.666 4.320 0.000 0.000 0.243 218 K C -1.874 174.092 176.600 -1.056 0.000 0.983 218 K CA -2.754 52.883 56.287 -1.084 0.000 0.890 218 K CB 0.750 31.971 32.500 -2.131 0.000 1.090 218 K HN 0.076 nan 8.250 nan 0.000 0.445 219 P HA -0.163 nan 4.420 nan 0.000 0.216 219 P C 0.775 177.622 177.300 -0.755 0.000 1.153 219 P CA 1.591 63.917 63.100 -1.290 0.000 0.858 219 P CB -0.092 29.986 31.700 -2.704 0.000 0.789 220 W N -1.448 119.332 121.300 -0.866 0.000 2.961 220 W HA 0.112 4.772 4.660 0.000 0.000 0.240 220 W C 0.912 177.390 176.519 -0.069 0.000 1.305 220 W CA 0.131 57.222 57.345 -0.423 0.000 1.465 220 W CB -1.764 27.418 29.460 -0.464 0.000 1.135 220 W HN -0.132 nan 8.180 nan 0.000 0.688 221 N N -0.276 118.287 118.700 -0.228 0.000 2.336 221 N HA 0.013 4.753 4.740 0.000 0.000 0.189 221 N C -0.818 174.582 175.510 -0.184 0.000 1.113 221 N CA 0.233 53.165 53.050 -0.196 0.000 0.858 221 N CB -0.188 38.058 38.487 -0.401 0.000 0.970 221 N HN 0.195 nan 8.380 nan 0.000 0.471 222 Y N 0.192 120.511 120.300 0.031 0.000 2.488 222 Y HA 0.324 4.874 4.550 0.000 0.000 0.325 222 Y C 0.873 176.781 175.900 0.012 0.000 1.204 222 Y CA -0.522 57.596 58.100 0.029 0.000 1.229 222 Y CB 1.038 39.517 38.460 0.032 0.000 1.274 222 Y HN -0.316 nan 8.280 nan 0.000 0.493 223 T N 1.550 116.156 114.554 0.086 0.000 2.795 223 T HA 0.235 4.585 4.350 0.000 0.000 0.282 223 T C -1.721 172.832 174.700 -0.246 0.000 0.980 223 T CA -0.384 61.673 62.100 -0.072 0.000 1.012 223 T CB 0.117 68.966 68.868 -0.031 0.000 0.936 223 T HN 0.390 nan 8.240 nan 0.000 0.457 224 Y N 3.016 122.913 120.300 -0.672 0.000 2.328 224 Y HA 0.359 4.909 4.550 0.000 0.000 0.336 224 Y C -0.473 175.216 175.900 -0.351 0.000 0.960 224 Y CA -1.615 56.036 58.100 -0.748 0.000 1.134 224 Y CB 1.020 38.552 38.460 -1.547 0.000 1.166 224 Y HN 0.485 nan 8.280 nan 0.000 0.464 225 D N 4.116 124.118 120.400 -0.663 0.000 2.352 225 D HA 0.044 4.684 4.640 0.000 0.000 0.245 225 D C 1.152 177.020 176.300 -0.721 0.000 1.224 225 D CA 0.325 54.020 54.000 -0.509 0.000 0.879 225 D CB 1.183 41.791 40.800 -0.319 0.000 1.057 225 D HN 0.797 nan 8.370 nan 0.000 0.491 226 T N 1.520 115.800 114.554 -0.457 0.000 2.929 226 T HA -0.211 4.140 4.350 0.000 0.000 0.271 226 T C 1.631 176.222 174.700 -0.183 0.000 1.085 226 T CA 1.002 62.937 62.100 -0.275 0.000 1.125 226 T CB 0.153 69.000 68.868 -0.034 0.000 0.874 226 T HN 0.217 nan 8.240 nan 0.000 0.494 227 K N 2.266 122.560 120.400 -0.176 0.000 1.980 227 K HA -0.037 4.283 4.320 0.000 0.000 0.208 227 K C 2.457 178.988 176.600 -0.115 0.000 1.043 227 K CA 2.093 58.314 56.287 -0.111 0.000 0.938 227 K CB -1.045 31.400 32.500 -0.092 0.000 0.724 227 K HN 0.479 nan 8.250 nan 0.000 0.438 228 T N -1.211 113.252 114.554 -0.152 0.000 3.118 228 T HA 0.103 4.453 4.350 0.000 0.000 0.260 228 T C -0.090 174.528 174.700 -0.138 0.000 1.139 228 T CA 0.175 62.202 62.100 -0.122 0.000 1.085 228 T CB -0.491 68.308 68.868 -0.115 0.000 0.934 228 T HN 0.351 nan 8.240 nan 0.000 0.518 229 K N 1.492 121.740 120.400 -0.253 0.000 3.257 229 K HA -0.142 4.178 4.320 0.000 0.000 0.270 229 K C -0.415 176.140 176.600 -0.076 0.000 0.984 229 K CA 0.544 56.696 56.287 -0.226 0.000 0.739 229 K CB -2.290 30.241 32.500 0.051 0.000 1.351 229 K HN 0.800 nan 8.250 nan 0.000 0.463 230 S N -2.062 113.461 115.700 -0.295 0.000 2.537 230 S HA 0.597 5.067 4.470 0.000 0.000 0.271 230 S C 0.023 174.591 174.600 -0.053 0.000 1.148 230 S CA -0.716 57.485 58.200 0.002 0.000 0.868 230 S CB 1.810 64.989 63.200 -0.036 0.000 1.115 230 S HN 0.432 nan 8.310 nan 0.000 0.461 231 V N 0.476 120.437 119.914 0.078 0.000 3.185 231 V HA 0.588 4.709 4.120 0.000 0.000 0.305 231 V C 0.683 176.754 176.094 -0.039 0.000 1.090 231 V CA -0.691 61.593 62.300 -0.027 0.000 1.107 231 V CB 0.406 32.156 31.823 -0.121 0.000 1.061 231 V HN 1.181 nan 8.190 nan 0.000 0.480 241 H N -0.149 118.852 119.070 -0.115 0.000 2.681 241 H HA 0.316 4.873 4.556 0.000 0.000 0.268 241 H C -1.646 173.671 175.328 -0.019 0.000 0.967 241 H CA 0.211 56.221 56.048 -0.063 0.000 1.233 241 H CB -1.218 28.538 29.762 -0.011 0.000 1.445 241 H HN 0.164 nan 8.280 nan 0.000 0.494 242 P HA -0.211 nan 4.420 nan 0.000 0.215 242 P C 2.025 179.239 177.300 -0.143 0.000 1.157 242 P CA 2.616 65.447 63.100 -0.447 0.000 0.874 242 P CB -0.179 31.276 31.700 -0.409 0.000 0.790 243 Q N -0.899 118.801 119.800 -0.167 0.000 2.142 243 Q HA -0.250 4.090 4.340 0.000 0.000 0.213 243 Q C 1.999 178.036 176.000 0.062 0.000 1.004 243 Q CA 1.869 57.603 55.803 -0.114 0.000 0.883 243 Q CB -1.598 26.974 28.738 -0.277 0.000 0.939 243 Q HN 0.279 nan 8.270 nan 0.000 0.413 244 F N 0.689 120.720 119.950 0.136 0.000 2.163 244 F HA -0.019 4.508 4.527 0.000 0.000 0.297 244 F C 2.334 178.354 175.800 0.367 0.000 1.094 244 F CA 0.258 58.399 58.000 0.236 0.000 1.290 244 F CB 0.009 39.113 39.000 0.173 0.000 1.017 244 F HN -0.010 nan 8.300 nan 0.000 0.483 245 L N 0.090 121.582 121.223 0.449 0.000 2.083 245 L HA -0.246 4.094 4.340 0.000 0.000 0.209 245 L C 1.954 179.009 176.870 0.310 0.000 1.083 245 L CA 0.930 55.907 54.840 0.229 0.000 0.752 245 L CB -0.595 41.417 42.059 -0.078 0.000 0.899 245 L HN 0.167 nan 8.230 nan 0.000 0.433 246 N N -0.601 118.252 118.700 0.255 0.000 2.331 246 N HA -0.107 4.633 4.740 0.000 0.000 0.180 246 N C 1.834 177.509 175.510 0.275 0.000 1.019 246 N CA 0.956 54.172 53.050 0.277 0.000 0.881 246 N CB -0.174 38.448 38.487 0.224 0.000 0.972 246 N HN 0.135 nan 8.380 nan 0.000 0.435 247 V N -0.223 119.873 119.914 0.302 0.000 2.379 247 V HA -0.175 3.945 4.120 0.000 0.000 0.245 247 V C 2.011 178.246 176.094 0.234 0.000 1.044 247 V CA 1.151 63.610 62.300 0.264 0.000 1.036 247 V CB -0.570 31.443 31.823 0.316 0.000 0.664 247 V HN 0.367 nan 8.190 nan 0.000 0.453 248 W N -0.240 121.122 121.300 0.102 0.000 2.333 248 W HA -0.234 4.426 4.660 0.000 0.000 0.316 248 W C 2.229 178.651 176.519 -0.161 0.000 1.215 248 W CA 1.779 59.095 57.345 -0.048 0.000 1.278 248 W CB -0.383 28.949 29.460 -0.213 0.000 1.154 248 W HN 0.273 nan 8.180 nan 0.000 0.486 249 W N 0.494 121.895 121.300 0.167 0.000 2.402 249 W HA -0.148 4.512 4.660 0.000 0.000 0.286 249 W C 2.265 178.594 176.519 -0.317 0.000 1.221 249 W CA 1.730 58.948 57.345 -0.211 0.000 1.257 249 W CB -0.770 28.111 29.460 -0.965 0.000 1.120 249 W HN -0.046 nan 8.180 nan 0.000 0.551 250 D N 0.207 120.636 120.400 0.048 0.000 2.117 250 D HA -0.188 4.452 4.640 0.000 0.000 0.197 250 D C 1.868 178.174 176.300 0.010 0.000 0.987 250 D CA 1.634 55.693 54.000 0.098 0.000 0.829 250 D CB -0.266 40.612 40.800 0.130 0.000 0.961 250 D HN 0.107 nan 8.370 nan 0.000 0.460 251 I N -0.484 120.040 120.570 -0.078 0.000 2.252 251 I HA -0.155 4.015 4.170 0.000 0.000 0.245 251 I C 2.000 177.979 176.117 -0.229 0.000 1.102 251 I CA 0.532 61.733 61.300 -0.165 0.000 1.385 251 I CB -0.321 37.540 38.000 -0.232 0.000 1.064 251 I HN 0.044 nan 8.210 nan 0.000 0.414 252 F N 1.751 121.377 119.950 -0.540 0.000 2.102 252 F HA -0.238 4.290 4.527 0.000 0.000 0.298 252 F C 2.565 178.232 175.800 -0.222 0.000 1.105 252 F CA 2.032 59.684 58.000 -0.580 0.000 1.239 252 F CB -0.646 37.739 39.000 -1.025 0.000 0.991 252 F HN -0.056 nan 8.300 nan 0.000 0.474 253 T N -0.752 113.787 114.554 -0.024 0.000 2.674 253 T HA -0.161 4.189 4.350 0.000 0.000 0.265 253 T C 1.886 176.557 174.700 -0.049 0.000 1.039 253 T CA 2.126 64.256 62.100 0.051 0.000 1.150 253 T CB -0.666 68.398 68.868 0.326 0.000 0.864 253 T HN 0.276 nan 8.240 nan 0.000 0.427 254 T N 1.365 115.898 114.554 -0.035 0.000 2.812 254 T HA -0.004 4.346 4.350 0.000 0.000 0.264 254 T C 2.287 176.924 174.700 -0.104 0.000 1.042 254 T CA 1.299 63.370 62.100 -0.048 0.000 1.140 254 T CB -0.130 68.723 68.868 -0.025 0.000 0.870 254 T HN 0.280 nan 8.240 nan 0.000 0.445 255 S N -0.003 115.604 115.700 -0.155 0.000 2.566 255 S HA 0.147 4.618 4.470 0.000 0.000 0.234 255 S C 2.236 176.708 174.600 -0.214 0.000 1.075 255 S CA 0.011 58.111 58.200 -0.166 0.000 0.926 255 S CB 0.042 63.147 63.200 -0.158 0.000 0.811 255 S HN 0.215 nan 8.310 nan 0.000 0.518 256 V N 1.927 121.653 119.914 -0.313 0.000 2.346 256 V HA -0.057 4.063 4.120 0.000 0.000 0.244 256 V C 2.313 178.139 176.094 -0.447 0.000 1.037 256 V CA 1.174 63.253 62.300 -0.368 0.000 1.029 256 V CB -0.773 30.809 31.823 -0.402 0.000 0.663 256 V HN 0.282 nan 8.190 nan 0.000 0.454 257 V N 0.555 120.087 119.914 -0.637 0.000 2.255 257 V HA -0.179 3.941 4.120 0.000 0.000 0.247 257 V C 0.162 176.119 176.094 -0.228 0.000 1.051 257 V CA 2.665 64.685 62.300 -0.467 0.000 1.018 257 V CB -1.899 29.688 31.823 -0.393 0.000 0.641 257 V HN 0.498 nan 8.190 nan 0.000 0.445 258 P HA -0.143 nan 4.420 nan 0.000 0.218 258 P C 1.858 179.099 177.300 -0.099 0.000 1.148 258 P CA 1.086 64.120 63.100 -0.110 0.000 0.822 258 P CB -0.056 31.588 31.700 -0.094 0.000 0.784 259 L N -0.967 120.183 121.223 -0.121 0.000 2.093 259 L HA -0.085 4.256 4.340 0.000 0.000 0.208 259 L C 2.007 178.832 176.870 -0.074 0.000 1.085 259 L CA 1.694 56.479 54.840 -0.092 0.000 0.755 259 L CB -1.279 40.720 42.059 -0.100 0.000 0.904 259 L HN -0.109 nan 8.230 nan 0.000 0.435 260 L N -0.789 120.379 121.223 -0.092 0.000 2.275 260 L HA -0.132 4.208 4.340 0.000 0.000 0.215 260 L C 2.000 178.845 176.870 -0.041 0.000 1.119 260 L CA 0.521 55.325 54.840 -0.059 0.000 0.790 260 L CB -0.493 41.528 42.059 -0.064 0.000 0.919 260 L HN 0.362 nan 8.230 nan 0.000 0.443 261 Q N -0.112 119.659 119.800 -0.049 0.000 2.403 261 Q HA 0.095 4.436 4.340 0.000 0.000 0.203 261 Q C 0.030 176.014 176.000 -0.028 0.000 0.932 261 Q CA 0.029 55.813 55.803 -0.032 0.000 0.945 261 Q CB 0.426 29.143 28.738 -0.034 0.000 1.045 261 Q HN 0.443 nan 8.270 nan 0.000 0.511 262 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 262 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 262 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 262 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481