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 25c8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSASLGERVT MTcTASSVSS SNLHWYQQKP GSSPKLWIYS DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSMEA EDAATYYcHQ YHRSPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.019 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 I N 1.370 121.956 120.570 0.026 0.000 2.421 2 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 2 I C 0.166 176.304 176.117 0.035 0.000 1.089 2 I CA -0.626 60.693 61.300 0.032 0.000 1.354 2 I CB 0.759 38.782 38.000 0.038 0.000 1.413 2 I HN 0.201 nan 8.210 nan 0.000 0.513 3 V N 8.110 128.046 119.914 0.036 0.000 2.530 3 V HA 0.238 4.358 4.120 -0.000 0.000 0.282 3 V C 0.300 176.420 176.094 0.043 0.000 1.048 3 V CA -0.372 61.955 62.300 0.044 0.000 0.997 3 V CB 1.130 32.978 31.823 0.042 0.000 0.987 3 V HN 0.453 nan 8.190 nan 0.000 0.477 4 L N 4.535 125.788 121.223 0.051 0.000 2.322 4 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 4 L C 0.034 176.940 176.870 0.061 0.000 1.014 4 L CA -0.218 54.647 54.840 0.042 0.000 0.815 4 L CB 1.834 43.902 42.059 0.015 0.000 1.247 4 L HN 0.558 nan 8.230 nan 0.000 0.421 5 T N 2.376 116.966 114.554 0.060 0.000 2.786 5 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 5 T C -0.454 174.295 174.700 0.081 0.000 0.992 5 T CA -0.552 61.590 62.100 0.070 0.000 0.954 5 T CB 1.569 70.475 68.868 0.062 0.000 0.934 5 T HN 0.479 nan 8.240 nan 0.000 0.440 6 Q N 1.616 121.472 119.800 0.093 0.000 2.293 6 Q HA 0.642 4.982 4.340 -0.000 0.000 0.261 6 Q C -0.641 175.428 176.000 0.114 0.000 0.960 6 Q CA -0.586 55.289 55.803 0.121 0.000 0.882 6 Q CB 1.862 30.682 28.738 0.137 0.000 1.275 6 Q HN 0.592 nan 8.270 nan 0.000 0.445 7 S N 3.027 118.803 115.700 0.128 0.000 2.557 7 S HA 0.662 5.132 4.470 -0.000 0.000 0.291 7 S C -2.613 172.051 174.600 0.106 0.000 1.116 7 S CA -1.575 56.684 58.200 0.098 0.000 0.992 7 S CB 1.209 64.457 63.200 0.079 0.000 1.028 7 S HN 0.366 nan 8.310 nan 0.000 0.484 8 P HA 0.402 nan 4.420 nan 0.000 0.280 8 P C 0.345 177.683 177.300 0.064 0.000 1.272 8 P CA -0.482 62.655 63.100 0.061 0.000 0.819 8 P CB 1.018 32.745 31.700 0.045 0.000 1.122 9 A N 1.300 124.148 122.820 0.046 0.000 1.872 9 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 9 A C 1.228 178.830 177.584 0.030 0.000 1.187 9 A CA 1.250 53.309 52.037 0.038 0.000 0.614 9 A CB -0.692 18.322 19.000 0.022 0.000 0.826 9 A HN 0.541 nan 8.150 nan 0.000 0.442 10 I N -1.164 119.420 120.570 0.023 0.000 2.934 10 I HA 0.590 4.760 4.170 -0.000 0.000 0.306 10 I C -0.473 175.664 176.117 0.034 0.000 1.110 10 I CA -0.746 60.569 61.300 0.024 0.000 1.019 10 I CB 2.090 40.088 38.000 -0.002 0.000 1.227 10 I HN 0.579 nan 8.210 nan 0.000 0.434 11 M N 1.780 121.410 119.600 0.051 0.000 2.694 11 M HA 0.591 5.071 4.480 -0.000 0.000 0.276 11 M C -2.005 174.344 176.300 0.082 0.000 1.167 11 M CA -0.407 54.926 55.300 0.055 0.000 0.849 11 M CB 2.428 35.057 32.600 0.049 0.000 1.705 11 M HN 0.335 nan 8.290 nan 0.000 0.504 12 S N 1.138 116.891 115.700 0.089 0.000 2.521 12 S HA 0.957 5.427 4.470 -0.000 0.000 0.295 12 S C -1.160 173.492 174.600 0.088 0.000 1.098 12 S CA -0.596 57.678 58.200 0.124 0.000 0.999 12 S CB 1.947 65.267 63.200 0.200 0.000 1.034 12 S HN 0.954 nan 8.310 nan 0.000 0.483 13 A N 2.126 124.990 122.820 0.073 0.000 2.353 13 A HA 0.744 5.064 4.320 -0.000 0.000 0.299 13 A C -0.034 177.566 177.584 0.026 0.000 1.089 13 A CA -0.706 51.353 52.037 0.037 0.000 0.736 13 A CB 0.860 19.866 19.000 0.010 0.000 1.195 13 A HN 0.649 nan 8.150 nan 0.000 0.447 14 S N 1.569 117.279 115.700 0.018 0.000 2.584 14 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 14 S C 0.493 175.087 174.600 -0.011 0.000 1.346 14 S CA -0.412 57.787 58.200 -0.001 0.000 1.018 14 S CB 0.254 63.454 63.200 0.000 0.000 0.899 14 S HN 0.600 nan 8.310 nan 0.000 0.542 15 L N 1.832 123.044 121.223 -0.018 0.000 2.525 15 L HA 0.246 4.585 4.340 -0.000 0.000 0.278 15 L C 1.616 178.473 176.870 -0.021 0.000 1.218 15 L CA 0.788 55.617 54.840 -0.019 0.000 0.878 15 L CB -0.355 41.692 42.059 -0.019 0.000 1.127 15 L HN 1.089 nan 8.230 nan 0.000 0.492 16 G N 1.724 110.508 108.800 -0.027 0.000 2.234 16 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 16 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 16 G C 0.330 175.207 174.900 -0.038 0.000 0.987 16 G CA -0.023 45.058 45.100 -0.031 0.000 0.625 16 G HN 0.622 nan 8.290 nan 0.000 0.532 17 E N 0.466 120.645 120.200 -0.036 0.000 2.390 17 E HA 0.338 4.688 4.350 -0.000 0.000 0.261 17 E C 0.698 177.263 176.600 -0.058 0.000 1.076 17 E CA -0.658 55.720 56.400 -0.037 0.000 0.905 17 E CB 0.510 30.195 29.700 -0.024 0.000 0.984 17 E HN 0.331 nan 8.360 nan 0.000 0.427 18 R N 2.232 122.697 120.500 -0.058 0.000 2.308 18 R HA 0.272 4.612 4.340 -0.000 0.000 0.305 18 R C -1.280 174.972 176.300 -0.081 0.000 1.053 18 R CA -0.293 55.760 56.100 -0.079 0.000 0.957 18 R CB 0.681 30.941 30.300 -0.067 0.000 1.022 18 R HN 0.218 nan 8.270 nan 0.000 0.461 19 V N 3.264 123.108 119.914 -0.116 0.000 2.680 19 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 19 V C -0.435 175.584 176.094 -0.125 0.000 1.052 19 V CA -0.602 61.632 62.300 -0.110 0.000 0.908 19 V CB 2.316 34.063 31.823 -0.127 0.000 1.001 19 V HN 0.891 nan 8.190 nan 0.000 0.431 20 T N 5.626 120.126 114.554 -0.090 0.000 2.971 20 T HA 0.668 5.018 4.350 -0.000 0.000 0.304 20 T C -0.628 174.043 174.700 -0.048 0.000 1.038 20 T CA -0.544 61.504 62.100 -0.086 0.000 1.007 20 T CB 1.445 70.280 68.868 -0.056 0.000 1.055 20 T HN 0.755 nan 8.240 nan 0.000 0.451 21 M N 0.890 120.458 119.600 -0.053 0.000 2.572 21 M HA 0.818 5.298 4.480 -0.000 0.000 0.299 21 M C -0.496 175.902 176.300 0.163 0.000 1.205 21 M CA -0.865 54.465 55.300 0.051 0.000 0.876 21 M CB 2.338 34.978 32.600 0.066 0.000 1.728 21 M HN 0.587 nan 8.290 nan 0.000 0.458 22 T N -1.091 113.613 114.554 0.251 0.000 2.942 22 T HA 0.731 5.080 4.350 -0.000 0.000 0.289 22 T C -0.940 173.989 174.700 0.382 0.000 1.044 22 T CA -0.741 61.553 62.100 0.324 0.000 1.023 22 T CB 1.843 70.822 68.868 0.184 0.000 1.123 22 T HN 1.014 nan 8.240 nan 0.000 0.512 23 c N 3.227 122.035 118.600 0.346 0.000 2.505 23 c HA 0.796 5.366 4.570 -0.000 0.000 0.342 23 c C -0.272 173.936 174.090 0.196 0.000 1.121 23 c CA 0.007 56.440 56.329 0.174 0.000 1.306 23 c CB -0.103 42.351 42.510 -0.094 0.000 1.897 23 c HN 1.278 nan 8.230 nan 0.000 0.446 24 T N 3.176 117.808 114.554 0.130 0.000 2.841 24 T HA 0.810 5.160 4.350 -0.000 0.000 0.283 24 T C -0.152 174.603 174.700 0.091 0.000 1.000 24 T CA -0.248 61.924 62.100 0.120 0.000 0.977 24 T CB 1.694 70.610 68.868 0.079 0.000 0.979 24 T HN 1.448 nan 8.240 nan 0.000 0.446 25 A N 2.054 124.934 122.820 0.101 0.000 2.303 25 A HA 0.627 4.947 4.320 -0.000 0.000 0.317 25 A C 1.334 178.947 177.584 0.047 0.000 1.149 25 A CA -0.407 51.669 52.037 0.066 0.000 0.822 25 A CB 0.688 19.733 19.000 0.074 0.000 1.131 25 A HN 1.309 nan 8.150 nan 0.000 0.493 26 S N 0.803 116.525 115.700 0.037 0.000 2.584 26 S HA -0.019 4.451 4.470 -0.000 0.000 0.240 26 S C 0.947 175.562 174.600 0.025 0.000 0.975 26 S CA 0.829 59.047 58.200 0.030 0.000 0.949 26 S CB -0.512 62.704 63.200 0.028 0.000 0.761 26 S HN 1.070 nan 8.310 nan 0.000 0.536 27 S N 0.961 116.660 115.700 -0.002 0.000 2.578 27 S HA 0.649 5.119 4.470 -0.000 0.000 0.283 27 S C -0.329 174.206 174.600 -0.109 0.000 1.195 27 S CA -0.377 57.807 58.200 -0.027 0.000 1.050 27 S CB 1.295 64.476 63.200 -0.032 0.000 1.012 27 S HN 0.738 nan 8.310 nan 0.000 0.511 28 V N 1.229 121.042 119.914 -0.168 0.000 3.040 28 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 28 V C 0.198 176.039 176.094 -0.422 0.000 1.115 28 V CA -1.046 60.931 62.300 -0.539 0.000 0.998 28 V CB 1.147 32.763 31.823 -0.344 0.000 1.042 28 V HN 0.894 nan 8.190 nan 0.000 0.433 29 S N 1.203 116.516 115.700 -0.646 0.000 2.549 29 S HA 0.151 4.621 4.470 -0.000 0.000 0.283 29 S C 1.585 176.148 174.600 -0.062 0.000 1.320 29 S CA 0.281 58.382 58.200 -0.166 0.000 1.058 29 S CB 0.920 64.140 63.200 0.033 0.000 0.882 29 S HN 1.895 nan 8.310 nan 0.000 0.498 30 S N 3.328 119.054 115.700 0.043 0.000 2.442 30 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 30 S C 1.881 176.471 174.600 -0.018 0.000 1.007 30 S CA 1.297 59.558 58.200 0.101 0.000 0.965 30 S CB -0.742 62.552 63.200 0.156 0.000 0.773 30 S HN 0.948 nan 8.310 nan 0.000 0.504 31 S N 1.492 117.191 115.700 -0.003 0.000 2.461 31 S HA 0.094 4.564 4.470 -0.000 0.000 0.228 31 S C 1.172 175.751 174.600 -0.035 0.000 1.005 31 S CA 0.611 58.822 58.200 0.019 0.000 0.942 31 S CB -0.802 62.443 63.200 0.074 0.000 0.776 31 S HN 0.733 nan 8.310 nan 0.000 0.514 32 N N 0.347 118.987 118.700 -0.099 0.000 2.235 32 N HA 0.376 5.116 4.740 -0.000 0.000 0.209 32 N C -0.841 174.382 175.510 -0.478 0.000 1.122 32 N CA -0.147 52.829 53.050 -0.124 0.000 0.845 32 N CB 0.515 39.047 38.487 0.075 0.000 1.004 32 N HN 0.321 nan 8.380 nan 0.000 0.499 33 L N 1.644 122.460 121.223 -0.679 0.000 2.305 33 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 33 L C -0.888 175.533 176.870 -0.749 0.000 1.013 33 L CA -0.606 53.792 54.840 -0.735 0.000 0.819 33 L CB 0.466 41.996 42.059 -0.881 0.000 1.227 33 L HN 0.129 nan 8.230 nan 0.000 0.417 34 H N 2.253 121.256 119.070 -0.113 0.000 2.834 34 H HA 0.394 4.950 4.556 -0.000 0.000 0.369 34 H C -1.651 173.698 175.328 0.035 0.000 1.174 34 H CA -0.664 55.410 56.048 0.044 0.000 1.165 34 H CB 1.350 31.155 29.762 0.072 0.000 1.820 34 H HN 0.516 nan 8.280 nan 0.000 0.558 35 W N 0.682 122.084 121.300 0.170 0.000 2.702 35 W HA 0.420 5.080 4.660 0.001 0.000 0.331 35 W C -1.013 175.597 176.519 0.152 0.000 1.049 35 W CA -0.485 57.010 57.345 0.251 0.000 1.230 35 W CB 1.040 30.658 29.460 0.264 0.000 1.408 35 W HN 0.382 nan 8.180 nan 0.000 0.492 36 Y N 1.258 121.922 120.300 0.607 0.000 2.509 36 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 36 Y C 0.121 176.209 175.900 0.313 0.000 1.038 36 Y CA -1.184 57.189 58.100 0.454 0.000 1.089 36 Y CB 2.066 40.746 38.460 0.366 0.000 1.241 36 Y HN 0.260 nan 8.280 nan 0.000 0.468 37 Q N 2.830 122.757 119.800 0.212 0.000 2.337 37 Q HA 0.405 4.745 4.340 -0.000 0.000 0.266 37 Q C -1.633 174.253 176.000 -0.191 0.000 1.023 37 Q CA -0.834 54.747 55.803 -0.369 0.000 0.829 37 Q CB 2.085 30.191 28.738 -1.054 0.000 1.306 37 Q HN 0.842 nan 8.270 nan 0.000 0.449 38 Q N 3.126 122.774 119.800 -0.253 0.000 2.331 38 Q HA 0.436 4.776 4.340 -0.000 0.000 0.272 38 Q C -1.665 174.241 176.000 -0.157 0.000 1.062 38 Q CA -0.611 55.133 55.803 -0.098 0.000 0.806 38 Q CB 1.883 30.672 28.738 0.085 0.000 1.312 38 Q HN 0.500 nan 8.270 nan 0.000 0.431 39 K N 3.380 123.716 120.400 -0.107 0.000 2.267 39 K HA 0.529 4.849 4.320 -0.000 0.000 0.246 39 K C -2.598 173.977 176.600 -0.042 0.000 0.954 39 K CA -2.114 54.120 56.287 -0.088 0.000 0.824 39 K CB 1.577 34.028 32.500 -0.082 0.000 1.167 39 K HN 0.453 nan 8.250 nan 0.000 0.431 40 P HA -0.073 nan 4.420 nan 0.000 0.262 40 P C 0.593 177.886 177.300 -0.011 0.000 1.182 40 P CA 1.088 64.181 63.100 -0.010 0.000 0.761 40 P CB 0.294 31.994 31.700 -0.001 0.000 0.795 41 G N 1.768 110.562 108.800 -0.010 0.000 2.195 41 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 41 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 41 G C 0.224 175.116 174.900 -0.015 0.000 0.984 41 G CA 0.269 45.362 45.100 -0.011 0.000 0.633 41 G HN 0.866 nan 8.290 nan 0.000 0.525 42 S N -0.756 114.934 115.700 -0.017 0.000 2.667 42 S HA 0.835 5.305 4.470 -0.000 0.000 0.292 42 S C 0.049 174.637 174.600 -0.021 0.000 1.126 42 S CA 0.295 58.486 58.200 -0.015 0.000 0.881 42 S CB 1.915 65.111 63.200 -0.006 0.000 1.132 42 S HN 0.934 nan 8.310 nan 0.000 0.492 43 S N 2.167 117.856 115.700 -0.018 0.000 2.584 43 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 43 S C -2.471 172.127 174.600 -0.003 0.000 1.346 43 S CA -0.569 57.614 58.200 -0.029 0.000 1.018 43 S CB -0.593 62.592 63.200 -0.025 0.000 0.899 43 S HN 0.642 nan 8.310 nan 0.000 0.542 44 P HA 0.262 nan 4.420 nan 0.000 0.271 44 P C -0.724 176.692 177.300 0.194 0.000 1.216 44 P CA -0.367 62.769 63.100 0.060 0.000 0.776 44 P CB 0.378 32.026 31.700 -0.086 0.000 0.881 45 K N 3.190 123.773 120.400 0.306 0.000 2.345 45 K HA 0.384 4.704 4.320 -0.000 0.000 0.255 45 K C -0.864 176.003 176.600 0.444 0.000 0.934 45 K CA -1.056 55.441 56.287 0.350 0.000 0.801 45 K CB 1.029 33.694 32.500 0.274 0.000 1.137 45 K HN 0.225 nan 8.250 nan 0.000 0.424 46 L N 5.515 126.904 121.223 0.277 0.000 2.584 46 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 46 L C 0.233 177.214 176.870 0.186 0.000 1.195 46 L CA 0.842 55.649 54.840 -0.055 0.000 0.920 46 L CB 0.023 42.012 42.059 -0.117 0.000 1.173 46 L HN 0.843 nan 8.230 nan 0.000 0.489 47 W N 5.256 126.508 121.300 -0.081 0.000 2.922 47 W HA 0.288 4.948 4.660 -0.001 0.000 0.260 47 W C 0.043 176.561 176.519 -0.002 0.000 1.088 47 W CA -0.192 57.133 57.345 -0.034 0.000 1.694 47 W CB 0.472 29.947 29.460 0.026 0.000 1.064 47 W HN 0.309 nan 8.180 nan 0.000 0.611 48 I N 1.110 121.819 120.570 0.231 0.000 2.499 48 I HA 0.162 4.331 4.170 -0.000 0.000 0.288 48 I C -1.014 175.262 176.117 0.265 0.000 1.048 48 I CA -1.119 60.270 61.300 0.149 0.000 1.062 48 I CB 1.776 39.855 38.000 0.130 0.000 1.238 48 I HN -0.157 nan 8.210 nan 0.000 0.426 49 Y N 2.617 123.005 120.300 0.146 0.000 2.487 49 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 49 Y C 0.754 176.796 175.900 0.237 0.000 1.076 49 Y CA -1.667 56.623 58.100 0.315 0.000 1.115 49 Y CB 1.423 39.989 38.460 0.177 0.000 1.235 49 Y HN 0.565 nan 8.280 nan 0.000 0.468 50 S N 1.887 117.747 115.700 0.266 0.000 3.614 50 S HA -0.283 4.187 4.470 -0.000 0.000 0.360 50 S C 0.861 175.429 174.600 -0.052 0.000 1.023 50 S CA 1.254 59.459 58.200 0.009 0.000 1.114 50 S CB -1.918 61.349 63.200 0.111 0.000 0.907 50 S HN 1.189 nan 8.310 nan 0.000 0.470 51 T N -1.286 113.251 114.554 -0.029 0.000 12.655 51 T HA -0.337 4.013 4.350 -0.000 0.000 0.417 51 T C 1.051 175.807 174.700 0.093 0.000 1.457 51 T CA 2.575 64.734 62.100 0.098 0.000 2.398 51 T CB -1.678 67.288 68.868 0.164 0.000 2.819 51 T HN 1.403 nan 8.240 nan 0.000 0.750 52 S N 0.869 116.555 115.700 -0.023 0.000 2.666 52 S HA 0.296 4.766 4.470 -0.000 0.000 0.239 52 S C 0.060 174.559 174.600 -0.169 0.000 1.031 52 S CA -0.642 57.521 58.200 -0.062 0.000 1.015 52 S CB 0.375 63.556 63.200 -0.032 0.000 0.981 52 S HN 0.626 nan 8.310 nan 0.000 0.547 53 N N 2.081 120.567 118.700 -0.357 0.000 2.473 53 N HA 0.424 5.163 4.740 -0.000 0.000 0.291 53 N C -0.949 174.280 175.510 -0.467 0.000 1.083 53 N CA -0.380 52.330 53.050 -0.566 0.000 0.951 53 N CB 1.532 39.267 38.487 -1.253 0.000 1.164 53 N HN 0.257 nan 8.380 nan 0.000 0.480 54 L N 1.542 122.625 121.223 -0.235 0.000 2.326 54 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 54 L C 0.959 177.845 176.870 0.026 0.000 1.092 54 L CA -0.702 54.050 54.840 -0.147 0.000 0.810 54 L CB 0.949 42.915 42.059 -0.155 0.000 1.153 54 L HN 0.499 nan 8.230 nan 0.000 0.439 55 A N 2.390 125.186 122.820 -0.041 0.000 2.313 55 A HA 0.369 4.689 4.320 -0.000 0.000 0.261 55 A C 0.394 177.899 177.584 -0.131 0.000 1.090 55 A CA -0.400 51.638 52.037 0.002 0.000 0.807 55 A CB 0.254 19.212 19.000 -0.069 0.000 1.055 55 A HN 0.722 nan 8.150 nan 0.000 0.492 56 S N 0.079 115.723 115.700 -0.094 0.000 2.626 56 S HA 0.361 4.831 4.470 -0.000 0.000 0.303 56 S C 1.422 175.936 174.600 -0.142 0.000 1.256 56 S CA 0.928 59.071 58.200 -0.096 0.000 1.069 56 S CB 0.058 63.216 63.200 -0.071 0.000 0.807 56 S HN 2.212 nan 8.310 nan 0.000 0.500 57 G N 1.809 110.530 108.800 -0.132 0.000 2.199 57 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.254 57 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.254 57 G C 0.151 174.909 174.900 -0.237 0.000 0.982 57 G CA -0.015 45.005 45.100 -0.133 0.000 0.632 57 G HN 0.751 nan 8.290 nan 0.000 0.529 58 V N 2.789 122.448 119.914 -0.425 0.000 2.555 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 58 V C -1.170 174.756 176.094 -0.280 0.000 1.044 58 V CA -1.085 60.792 62.300 -0.704 0.000 1.026 58 V CB 1.060 32.156 31.823 -1.211 0.000 0.981 58 V HN 0.192 nan 8.190 nan 0.000 0.480 59 P HA 0.096 nan 4.420 nan 0.000 0.266 59 P C 0.489 177.891 177.300 0.171 0.000 1.195 59 P CA -0.047 63.140 63.100 0.144 0.000 0.768 59 P CB 0.644 32.541 31.700 0.328 0.000 0.838 60 A N 3.817 126.689 122.820 0.086 0.000 2.225 60 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 60 A C 1.713 179.333 177.584 0.060 0.000 1.164 60 A CA 0.975 53.045 52.037 0.055 0.000 0.710 60 A CB -0.700 18.312 19.000 0.020 0.000 0.780 60 A HN 0.519 nan 8.150 nan 0.000 0.473 61 R N -1.704 118.843 120.500 0.078 0.000 2.276 61 R HA 0.120 4.459 4.340 -0.000 0.000 0.203 61 R C -0.558 175.678 176.300 -0.108 0.000 1.017 61 R CA 0.132 56.208 56.100 -0.041 0.000 1.010 61 R CB -0.086 30.148 30.300 -0.110 0.000 0.900 61 R HN 0.474 nan 8.270 nan 0.000 0.469 62 F N 0.763 120.701 119.950 -0.019 0.000 2.379 62 F HA 0.237 4.764 4.527 0.000 0.000 0.332 62 F C 0.841 176.592 175.800 -0.083 0.000 1.096 62 F CA -0.320 57.658 58.000 -0.036 0.000 1.105 62 F CB 1.498 40.515 39.000 0.029 0.000 1.189 62 F HN -0.100 nan 8.300 nan 0.000 0.515 63 S N 0.614 116.360 115.700 0.077 0.000 2.638 63 S HA 0.955 5.425 4.470 -0.000 0.000 0.274 63 S C -0.777 173.781 174.600 -0.070 0.000 1.157 63 S CA -0.747 57.447 58.200 -0.010 0.000 0.826 63 S CB 1.769 64.949 63.200 -0.034 0.000 1.139 63 S HN 1.002 nan 8.310 nan 0.000 0.474 64 G N -0.154 108.609 108.800 -0.062 0.000 2.696 64 G HA2 0.744 4.704 3.960 -0.000 0.000 0.295 64 G HA3 0.744 4.704 3.960 -0.000 0.000 0.295 64 G C -1.001 173.915 174.900 0.026 0.000 1.398 64 G CA -0.240 44.827 45.100 -0.055 0.000 0.920 64 G HN 1.767 nan 8.290 nan 0.000 0.492 65 S N -0.785 114.974 115.700 0.099 0.000 2.567 65 S HA 0.962 5.432 4.470 -0.000 0.000 0.270 65 S C -0.169 174.522 174.600 0.151 0.000 1.152 65 S CA 0.282 58.541 58.200 0.098 0.000 0.835 65 S CB 1.669 64.886 63.200 0.030 0.000 1.115 65 S HN 2.735 nan 8.310 nan 0.000 0.459 66 G N 0.393 109.226 108.800 0.056 0.000 2.361 66 G HA2 0.532 4.492 3.960 -0.000 0.000 0.331 66 G HA3 0.532 4.492 3.960 -0.000 0.000 0.331 66 G C -0.664 174.092 174.900 -0.239 0.000 1.324 66 G CA 0.338 45.335 45.100 -0.172 0.000 0.984 66 G HN 2.487 nan 8.290 nan 0.000 0.586 67 S N -2.039 113.291 115.700 -0.617 0.000 2.656 67 S HA 0.890 5.360 4.470 -0.000 0.000 0.265 67 S C 1.099 175.454 174.600 -0.409 0.000 1.110 67 S CA 0.690 58.695 58.200 -0.325 0.000 0.821 67 S CB 0.983 64.119 63.200 -0.108 0.000 1.099 67 S HN 3.058 nan 8.310 nan 0.000 0.471 68 G N 1.418 110.132 108.800 -0.144 0.000 2.602 68 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.310 68 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.310 68 G C 0.848 175.707 174.900 -0.069 0.000 1.183 68 G CA 1.767 46.804 45.100 -0.105 0.000 0.979 68 G HN 2.340 nan 8.290 nan 0.000 0.545 69 T N -2.828 111.663 114.554 -0.105 0.000 3.044 69 T HA 0.622 4.972 4.350 -0.000 0.000 0.260 69 T C 0.619 175.296 174.700 -0.039 0.000 1.019 69 T CA 1.242 63.338 62.100 -0.006 0.000 0.921 69 T CB 0.648 69.516 68.868 0.001 0.000 1.053 69 T HN 1.254 nan 8.240 nan 0.000 0.533 70 S N 0.574 116.101 115.700 -0.288 0.000 2.519 70 S HA 0.745 5.215 4.470 -0.000 0.000 0.309 70 S C -1.770 172.531 174.600 -0.498 0.000 1.100 70 S CA -0.640 57.425 58.200 -0.224 0.000 1.059 70 S CB 0.642 63.759 63.200 -0.139 0.000 1.008 70 S HN 0.387 nan 8.310 nan 0.000 0.478 71 Y N 1.119 121.484 120.300 0.109 0.000 2.638 71 Y HA 0.708 5.258 4.550 -0.000 0.000 0.339 71 Y C 0.212 176.300 175.900 0.312 0.000 1.084 71 Y CA -0.704 57.516 58.100 0.200 0.000 1.068 71 Y CB 2.135 40.736 38.460 0.235 0.000 1.294 71 Y HN 0.713 nan 8.280 nan 0.000 0.480 72 S N 0.728 116.741 115.700 0.522 0.000 2.565 72 S HA 0.738 5.208 4.470 -0.000 0.000 0.269 72 S C -2.171 172.383 174.600 -0.076 0.000 1.153 72 S CA -0.872 57.512 58.200 0.306 0.000 0.835 72 S CB 1.764 65.037 63.200 0.122 0.000 1.122 72 S HN 0.825 nan 8.310 nan 0.000 0.462 73 L N 1.213 122.135 121.223 -0.501 0.000 2.365 73 L HA 0.872 5.212 4.340 -0.000 0.000 0.273 73 L C -1.224 175.422 176.870 -0.375 0.000 1.000 73 L CA 0.001 54.389 54.840 -0.753 0.000 0.819 73 L CB 2.184 43.382 42.059 -1.434 0.000 1.284 73 L HN 0.976 nan 8.230 nan 0.000 0.418 74 T N 5.265 119.668 114.554 -0.251 0.000 2.912 74 T HA 0.571 4.920 4.350 -0.000 0.000 0.299 74 T C -0.667 173.888 174.700 -0.243 0.000 1.052 74 T CA -0.291 61.689 62.100 -0.201 0.000 0.996 74 T CB 1.588 70.375 68.868 -0.136 0.000 1.070 74 T HN 0.390 nan 8.240 nan 0.000 0.465 75 I N 2.604 122.982 120.570 -0.319 0.000 2.382 75 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 75 I C 1.637 177.582 176.117 -0.285 0.000 1.007 75 I CA -0.677 60.335 61.300 -0.481 0.000 1.142 75 I CB 1.810 39.440 38.000 -0.617 0.000 1.289 75 I HN 0.815 nan 8.210 nan 0.000 0.453 76 S N 3.108 118.672 115.700 -0.227 0.000 2.374 76 S HA -0.118 4.351 4.470 -0.000 0.000 0.227 76 S C 0.924 175.447 174.600 -0.128 0.000 1.037 76 S CA 0.824 58.939 58.200 -0.141 0.000 1.024 76 S CB -0.055 63.083 63.200 -0.103 0.000 0.861 76 S HN 0.565 nan 8.310 nan 0.000 0.456 77 S N 0.683 116.294 115.700 -0.149 0.000 2.736 77 S HA 0.564 5.034 4.470 -0.000 0.000 0.285 77 S C -0.765 173.761 174.600 -0.124 0.000 1.163 77 S CA -0.718 57.416 58.200 -0.110 0.000 1.025 77 S CB 1.124 64.281 63.200 -0.071 0.000 1.030 77 S HN 0.494 nan 8.310 nan 0.000 0.486 78 M N 4.412 123.949 119.600 -0.104 0.000 2.269 78 M HA 0.258 4.738 4.480 -0.000 0.000 0.350 78 M C -0.292 175.983 176.300 -0.041 0.000 1.429 78 M CA 1.139 56.389 55.300 -0.083 0.000 1.063 78 M CB -0.093 32.475 32.600 -0.054 0.000 1.841 78 M HN 0.585 nan 8.290 nan 0.000 0.455 79 E N 3.032 123.222 120.200 -0.016 0.000 2.312 79 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 79 E C 0.402 177.026 176.600 0.040 0.000 0.894 79 E CA -0.297 56.114 56.400 0.017 0.000 0.773 79 E CB 1.602 31.325 29.700 0.039 0.000 1.241 79 E HN 0.846 nan 8.360 nan 0.000 0.432 80 A N 1.905 124.744 122.820 0.032 0.000 1.958 80 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 80 A C 1.495 179.110 177.584 0.052 0.000 1.178 80 A CA 1.568 53.623 52.037 0.030 0.000 0.642 80 A CB -0.270 18.737 19.000 0.012 0.000 0.816 80 A HN 0.552 nan 8.150 nan 0.000 0.453 81 E N 0.108 120.355 120.200 0.078 0.000 2.511 81 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 81 E C 0.468 177.154 176.600 0.143 0.000 1.066 81 E CA 0.425 56.883 56.400 0.096 0.000 0.871 81 E CB -0.173 29.595 29.700 0.113 0.000 0.863 81 E HN 0.577 nan 8.360 nan 0.000 0.520 82 D N 0.676 121.184 120.400 0.180 0.000 2.289 82 D HA 0.001 4.641 4.640 -0.000 0.000 0.207 82 D C 0.578 177.017 176.300 0.231 0.000 0.966 82 D CA 0.208 54.386 54.000 0.296 0.000 0.868 82 D CB 0.012 40.950 40.800 0.231 0.000 0.943 82 D HN 0.016 nan 8.370 nan 0.000 0.514 83 A N 0.666 123.559 122.820 0.121 0.000 2.526 83 A HA 0.455 4.775 4.320 -0.000 0.000 0.267 83 A C 0.474 178.060 177.584 0.003 0.000 1.095 83 A CA 0.717 52.802 52.037 0.081 0.000 0.775 83 A CB -0.239 18.789 19.000 0.047 0.000 1.036 83 A HN 0.230 nan 8.150 nan 0.000 0.510 84 A N 2.334 125.137 122.820 -0.028 0.000 2.526 84 A HA 0.749 5.069 4.320 -0.000 0.000 0.306 84 A C -0.321 177.110 177.584 -0.255 0.000 1.088 84 A CA -0.237 51.669 52.037 -0.218 0.000 0.600 84 A CB 0.172 18.887 19.000 -0.475 0.000 1.423 84 A HN 0.913 nan 8.150 nan 0.000 0.582 85 T N 0.892 115.207 114.554 -0.398 0.000 2.807 85 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 85 T C -1.622 172.725 174.700 -0.588 0.000 0.993 85 T CA 0.225 62.103 62.100 -0.371 0.000 0.970 85 T CB 0.427 69.101 68.868 -0.323 0.000 0.950 85 T HN 0.361 nan 8.240 nan 0.000 0.441 86 Y N 1.946 122.118 120.300 -0.212 0.000 2.335 86 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 86 Y C -0.576 175.320 175.900 -0.007 0.000 0.977 86 Y CA -1.029 57.074 58.100 0.005 0.000 1.114 86 Y CB 1.104 39.677 38.460 0.189 0.000 1.182 86 Y HN 0.578 nan 8.280 nan 0.000 0.463 87 Y N 1.913 122.485 120.300 0.454 0.000 2.393 87 Y HA 0.517 5.068 4.550 0.001 0.000 0.341 87 Y C 0.189 176.252 175.900 0.272 0.000 0.988 87 Y CA -1.473 56.830 58.100 0.339 0.000 1.078 87 Y CB 1.243 39.890 38.460 0.312 0.000 1.203 87 Y HN 0.728 nan 8.280 nan 0.000 0.453 88 c N 1.222 119.836 118.600 0.023 0.000 2.364 88 c HA 0.807 5.377 4.570 -0.000 0.000 0.356 88 c C -0.407 173.669 174.090 -0.023 0.000 1.201 88 c CA -0.554 55.487 56.329 -0.479 0.000 2.227 88 c CB 0.274 42.081 42.510 -1.171 0.000 2.387 88 c HN 0.976 nan 8.230 nan 0.000 0.546 89 H N 1.221 120.174 119.070 -0.195 0.000 2.865 89 H HA 0.570 5.125 4.556 -0.001 0.000 0.362 89 H C -0.973 174.229 175.328 -0.211 0.000 1.114 89 H CA -0.049 55.843 56.048 -0.259 0.000 1.208 89 H CB 1.509 31.129 29.762 -0.237 0.000 1.727 89 H HN 0.874 nan 8.280 nan 0.000 0.534 90 Q N 3.748 123.148 119.800 -0.668 0.000 2.325 90 Q HA 0.241 4.581 4.340 -0.000 0.000 0.262 90 Q C -1.539 174.137 176.000 -0.541 0.000 0.968 90 Q CA -0.792 54.713 55.803 -0.497 0.000 0.877 90 Q CB 1.355 29.965 28.738 -0.212 0.000 1.253 90 Q HN 0.674 nan 8.270 nan 0.000 0.448 91 Y N 2.211 122.204 120.300 -0.513 0.000 2.736 91 Y HA 0.267 4.817 4.550 -0.001 0.000 0.293 91 Y C 0.128 175.971 175.900 -0.096 0.000 1.062 91 Y CA -0.802 57.074 58.100 -0.374 0.000 1.247 91 Y CB -0.129 38.170 38.460 -0.268 0.000 1.200 91 Y HN 1.042 nan 8.280 nan 0.000 0.552 92 H N 0.036 119.049 119.070 -0.096 0.000 2.344 92 H HA 0.409 4.965 4.556 0.001 0.000 0.307 92 H C 0.155 175.482 175.328 -0.003 0.000 1.057 92 H CA 1.025 57.026 56.048 -0.079 0.000 1.373 92 H CB 0.551 30.276 29.762 -0.061 0.000 1.421 92 H HN -0.117 nan 8.280 nan 0.000 0.532 93 R N 0.499 121.049 120.500 0.083 0.000 2.621 93 R HA 0.257 4.597 4.340 -0.000 0.000 0.284 93 R C -0.781 175.483 176.300 -0.061 0.000 0.998 93 R CA -0.445 55.643 56.100 -0.020 0.000 0.895 93 R CB 1.709 31.993 30.300 -0.027 0.000 1.195 93 R HN 0.434 nan 8.270 nan 0.000 0.450 94 S N 2.416 117.913 115.700 -0.339 0.000 2.601 94 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 94 S C -1.741 172.673 174.600 -0.310 0.000 1.305 94 S CA -0.901 56.872 58.200 -0.712 0.000 1.022 94 S CB 0.610 63.239 63.200 -0.953 0.000 0.940 94 S HN 0.384 nan 8.310 nan 0.000 0.525 95 P HA 0.172 nan 4.420 nan 0.000 0.271 95 P C -1.081 176.084 177.300 -0.226 0.000 1.220 95 P CA -0.245 62.671 63.100 -0.305 0.000 0.768 95 P CB -0.061 31.570 31.700 -0.115 0.000 0.848 96 Y N 1.076 121.439 120.300 0.105 0.000 2.425 96 Y HA 0.305 4.856 4.550 0.000 0.000 0.331 96 Y C 1.742 177.720 175.900 0.131 0.000 1.157 96 Y CA -0.076 58.100 58.100 0.128 0.000 1.372 96 Y CB 0.014 38.658 38.460 0.307 0.000 1.253 96 Y HN 0.386 nan 8.280 nan 0.000 0.536 97 T N -0.523 114.144 114.554 0.189 0.000 2.926 97 T HA 0.824 5.174 4.350 -0.000 0.000 0.289 97 T C -1.048 173.694 174.700 0.071 0.000 1.054 97 T CA -0.925 61.281 62.100 0.176 0.000 1.015 97 T CB 1.482 70.425 68.868 0.124 0.000 1.167 97 T HN 0.248 nan 8.240 nan 0.000 0.526 98 F N -0.590 119.455 119.950 0.158 0.000 2.593 98 F HA 0.722 5.249 4.527 -0.001 0.000 0.320 98 F C 1.011 176.870 175.800 0.098 0.000 1.060 98 F CA -0.726 57.352 58.000 0.130 0.000 0.940 98 F CB 1.915 40.906 39.000 -0.015 0.000 1.268 98 F HN 1.027 nan 8.300 nan 0.000 0.475 99 G N -0.197 108.787 108.800 0.307 0.000 2.562 99 G HA2 0.407 4.367 3.960 -0.000 0.000 0.275 99 G HA3 0.407 4.367 3.960 -0.000 0.000 0.275 99 G C 0.898 175.984 174.900 0.310 0.000 1.196 99 G CA -0.274 44.958 45.100 0.221 0.000 0.908 99 G HN 0.941 nan 8.290 nan 0.000 0.524 100 G N -1.299 107.634 108.800 0.222 0.000 2.679 100 G HA2 0.452 4.412 3.960 -0.000 0.000 0.212 100 G HA3 0.452 4.412 3.960 -0.000 0.000 0.212 100 G C 1.032 176.082 174.900 0.249 0.000 1.137 100 G CA 0.991 46.225 45.100 0.223 0.000 0.787 100 G HN 1.970 nan 8.290 nan 0.000 0.534 101 G N -1.895 107.023 108.800 0.197 0.000 2.712 101 G HA2 0.102 4.061 3.960 -0.000 0.000 0.686 101 G HA3 0.102 4.061 3.960 -0.000 0.000 0.686 101 G C -0.556 174.321 174.900 -0.038 0.000 1.321 101 G CA -0.319 44.710 45.100 -0.118 0.000 0.813 101 G HN 0.616 nan 8.290 nan 0.000 0.599 102 T N 1.446 115.984 114.554 -0.027 0.000 2.847 102 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 102 T C 0.147 174.883 174.700 0.061 0.000 0.998 102 T CA -0.545 61.602 62.100 0.078 0.000 0.967 102 T CB 1.429 70.411 68.868 0.190 0.000 0.954 102 T HN 0.705 nan 8.240 nan 0.000 0.441 103 K N 3.815 124.235 120.400 0.033 0.000 2.262 103 K HA 0.457 4.777 4.320 -0.000 0.000 0.282 103 K C -0.802 175.851 176.600 0.089 0.000 1.066 103 K CA -0.763 55.543 56.287 0.031 0.000 0.901 103 K CB 0.464 32.970 32.500 0.011 0.000 1.089 103 K HN 0.313 nan 8.250 nan 0.000 0.476 104 L N 5.194 126.498 121.223 0.134 0.000 2.257 104 L HA 0.285 4.625 4.340 -0.000 0.000 0.290 104 L C -0.690 176.254 176.870 0.123 0.000 1.044 104 L CA 0.323 55.253 54.840 0.150 0.000 0.810 104 L CB 0.877 43.083 42.059 0.244 0.000 1.193 104 L HN 0.681 nan 8.230 nan 0.000 0.425 105 E N 4.624 124.900 120.200 0.128 0.000 2.264 105 E HA 0.445 4.795 4.350 -0.000 0.000 0.260 105 E C -0.952 175.731 176.600 0.138 0.000 0.961 105 E CA -1.026 55.467 56.400 0.155 0.000 0.834 105 E CB 2.190 32.033 29.700 0.239 0.000 1.230 105 E HN 0.445 nan 8.360 nan 0.000 0.412 106 I N 1.452 122.098 120.570 0.128 0.000 2.331 106 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 106 I C 0.334 176.492 176.117 0.069 0.000 0.998 106 I CA -0.338 61.001 61.300 0.064 0.000 1.267 106 I CB 0.867 38.864 38.000 -0.005 0.000 1.386 106 I HN 0.114 nan 8.210 nan 0.000 0.476 107 K N 7.743 128.171 120.400 0.046 0.000 2.258 107 K HA 0.476 4.796 4.320 -0.000 0.000 0.284 107 K C -0.513 175.977 176.600 -0.184 0.000 1.051 107 K CA -0.455 55.850 56.287 0.030 0.000 0.923 107 K CB 0.866 33.432 32.500 0.110 0.000 1.046 107 K HN 0.687 nan 8.250 nan 0.000 0.474 108 R N 1.366 121.554 120.500 -0.520 0.000 2.922 108 R HA 0.624 4.964 4.340 -0.000 0.000 0.256 108 R C -1.105 175.030 176.300 -0.275 0.000 1.138 108 R CA -1.067 54.778 56.100 -0.425 0.000 0.995 108 R CB 0.723 30.707 30.300 -0.526 0.000 1.226 108 R HN 0.396 nan 8.270 nan 0.000 0.481 109 A N 1.342 124.090 122.820 -0.119 0.000 2.450 109 A HA 0.208 4.528 4.320 -0.000 0.000 0.255 109 A C -0.609 177.042 177.584 0.112 0.000 1.096 109 A CA -0.407 51.641 52.037 0.018 0.000 0.778 109 A CB -0.187 18.824 19.000 0.017 0.000 1.031 109 A HN 0.670 nan 8.150 nan 0.000 0.494 110 D N 0.620 121.160 120.400 0.234 0.000 2.474 110 D HA 0.375 5.015 4.640 -0.000 0.000 0.232 110 D C 0.197 176.654 176.300 0.262 0.000 1.177 110 D CA 1.724 55.929 54.000 0.342 0.000 0.876 110 D CB 0.530 41.483 40.800 0.254 0.000 1.208 110 D HN 0.824 nan 8.370 nan 0.000 0.464 111 A N 0.475 123.494 122.820 0.331 0.000 2.491 111 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 111 A C -0.406 177.337 177.584 0.265 0.000 1.047 111 A CA -0.542 51.642 52.037 0.245 0.000 0.735 111 A CB 1.192 20.312 19.000 0.200 0.000 1.281 111 A HN 0.584 nan 8.150 nan 0.000 0.398 112 A N 3.252 126.183 122.820 0.185 0.000 2.466 112 A HA 0.649 4.969 4.320 -0.000 0.000 0.238 112 A C -2.410 175.218 177.584 0.073 0.000 1.074 112 A CA -0.892 51.218 52.037 0.122 0.000 0.774 112 A CB -0.551 18.506 19.000 0.095 0.000 1.015 112 A HN 0.522 nan 8.150 nan 0.000 0.498 113 P HA 0.262 nan 4.420 nan 0.000 0.281 113 P C -0.604 176.726 177.300 0.050 0.000 1.252 113 P CA 0.033 63.142 63.100 0.015 0.000 0.778 113 P CB 0.702 32.217 31.700 -0.308 0.000 0.895 114 T N 2.980 117.601 114.554 0.113 0.000 2.794 114 T HA 0.252 4.602 4.350 -0.000 0.000 0.304 114 T C 0.476 175.231 174.700 0.093 0.000 0.973 114 T CA -0.336 61.814 62.100 0.084 0.000 0.972 114 T CB -0.199 68.722 68.868 0.090 0.000 0.952 114 T HN 0.060 nan 8.240 nan 0.000 0.509 115 V N 3.246 123.185 119.914 0.042 0.000 2.834 115 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 115 V C 0.319 176.415 176.094 0.003 0.000 1.066 115 V CA -0.586 61.726 62.300 0.020 0.000 1.052 115 V CB 1.370 33.165 31.823 -0.048 0.000 1.021 115 V HN 0.955 nan 8.190 nan 0.000 0.480 116 S N 4.095 119.778 115.700 -0.028 0.000 2.616 116 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 116 S C -0.743 173.585 174.600 -0.453 0.000 1.159 116 S CA -0.393 57.687 58.200 -0.201 0.000 1.000 116 S CB 1.243 64.441 63.200 -0.003 0.000 1.117 116 S HN 0.708 nan 8.310 nan 0.000 0.464 117 I N 2.755 122.998 120.570 -0.545 0.000 2.676 117 I HA 0.797 4.967 4.170 -0.000 0.000 0.309 117 I C -1.729 173.936 176.117 -0.753 0.000 0.990 117 I CA -1.079 59.977 61.300 -0.407 0.000 1.168 117 I CB 1.035 39.010 38.000 -0.042 0.000 1.343 117 I HN 0.609 nan 8.210 nan 0.000 0.482 118 F N 5.092 125.043 119.950 0.002 0.000 2.591 118 F HA 0.554 5.081 4.527 -0.000 0.000 0.309 118 F C -2.435 173.250 175.800 -0.192 0.000 1.098 118 F CA -1.890 56.039 58.000 -0.118 0.000 0.937 118 F CB 1.680 40.595 39.000 -0.141 0.000 1.250 118 F HN 0.244 nan 8.300 nan 0.000 0.447 119 P HA 0.342 nan 4.420 nan 0.000 0.285 119 P C -2.762 174.350 177.300 -0.313 0.000 1.269 119 P CA -2.111 60.692 63.100 -0.495 0.000 0.844 119 P CB 0.421 31.542 31.700 -0.965 0.000 1.094 120 P HA 0.040 nan 4.420 nan 0.000 0.265 120 P C -0.204 176.939 177.300 -0.261 0.000 1.193 120 P CA 0.463 63.334 63.100 -0.381 0.000 0.765 120 P CB 0.124 31.462 31.700 -0.604 0.000 0.823 121 S N 1.747 117.339 115.700 -0.180 0.000 2.564 121 S HA 0.041 4.511 4.470 -0.000 0.000 0.278 121 S C 1.686 176.222 174.600 -0.107 0.000 1.333 121 S CA -0.294 57.832 58.200 -0.124 0.000 1.048 121 S CB 0.631 63.772 63.200 -0.099 0.000 0.900 121 S HN 0.489 nan 8.310 nan 0.000 0.505 122 S N 1.285 116.941 115.700 -0.074 0.000 2.400 122 S HA -0.180 4.289 4.470 -0.000 0.000 0.232 122 S C 1.903 176.473 174.600 -0.050 0.000 1.025 122 S CA 1.624 59.793 58.200 -0.051 0.000 0.993 122 S CB -0.296 62.886 63.200 -0.030 0.000 0.808 122 S HN 0.813 nan 8.310 nan 0.000 0.478 123 E N 0.638 120.807 120.200 -0.052 0.000 2.058 123 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 123 E C 2.154 178.722 176.600 -0.054 0.000 0.997 123 E CA 1.653 58.025 56.400 -0.047 0.000 0.801 123 E CB -0.293 29.379 29.700 -0.047 0.000 0.746 123 E HN 0.655 nan 8.360 nan 0.000 0.450 124 Q N -0.234 119.521 119.800 -0.074 0.000 2.137 124 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 124 Q C 2.262 178.211 176.000 -0.086 0.000 0.960 124 Q CA 0.803 56.556 55.803 -0.085 0.000 0.847 124 Q CB 0.063 28.733 28.738 -0.113 0.000 0.915 124 Q HN 0.358 nan 8.270 nan 0.000 0.448 125 L N 0.102 121.270 121.223 -0.093 0.000 2.056 125 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 125 L C 2.323 179.172 176.870 -0.036 0.000 1.078 125 L CA 1.643 56.438 54.840 -0.074 0.000 0.749 125 L CB -0.276 41.744 42.059 -0.066 0.000 0.901 125 L HN 0.202 nan 8.230 nan 0.000 0.433 126 T N -1.640 112.896 114.554 -0.031 0.000 2.995 126 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 126 T C 2.020 176.709 174.700 -0.019 0.000 1.091 126 T CA 1.197 63.286 62.100 -0.018 0.000 1.128 126 T CB -0.249 68.609 68.868 -0.017 0.000 0.891 126 T HN 0.517 nan 8.240 nan 0.000 0.492 127 S N 0.851 116.534 115.700 -0.028 0.000 2.453 127 S HA 0.234 4.704 4.470 -0.000 0.000 0.231 127 S C 1.796 176.383 174.600 -0.022 0.000 1.005 127 S CA 0.760 58.945 58.200 -0.026 0.000 0.949 127 S CB -0.372 62.807 63.200 -0.034 0.000 0.774 127 S HN 0.752 nan 8.310 nan 0.000 0.510 128 G N -0.646 108.141 108.800 -0.023 0.000 2.145 128 G HA2 0.249 4.209 3.960 -0.000 0.000 0.145 128 G HA3 0.249 4.209 3.960 -0.000 0.000 0.145 128 G C 0.157 175.046 174.900 -0.019 0.000 1.017 128 G CA -0.319 44.773 45.100 -0.014 0.000 0.682 128 G HN 1.229 nan 8.290 nan 0.000 0.504 129 G N -1.396 107.381 108.800 -0.038 0.000 2.727 129 G HA2 1.010 4.970 3.960 -0.000 0.000 0.289 129 G HA3 1.010 4.970 3.960 -0.000 0.000 0.289 129 G C -0.904 173.936 174.900 -0.100 0.000 1.418 129 G CA 0.211 45.280 45.100 -0.052 0.000 0.818 129 G HN 1.811 nan 8.290 nan 0.000 0.486 130 A N -0.078 122.663 122.820 -0.131 0.000 2.466 130 A HA 0.754 5.074 4.320 -0.000 0.000 0.284 130 A C -0.620 176.807 177.584 -0.261 0.000 1.049 130 A CA -0.371 51.504 52.037 -0.269 0.000 0.760 130 A CB 1.370 20.168 19.000 -0.337 0.000 1.274 130 A HN 1.001 nan 8.150 nan 0.000 0.412 131 S N 0.951 116.482 115.700 -0.281 0.000 2.478 131 S HA 0.637 5.107 4.470 -0.000 0.000 0.312 131 S C -0.280 174.164 174.600 -0.261 0.000 1.094 131 S CA -0.504 57.550 58.200 -0.243 0.000 1.081 131 S CB 1.524 64.621 63.200 -0.172 0.000 1.007 131 S HN 0.783 nan 8.310 nan 0.000 0.475 132 V N 3.506 123.250 119.914 -0.283 0.000 2.435 132 V HA 0.618 4.738 4.120 -0.000 0.000 0.290 132 V C -0.212 175.843 176.094 -0.066 0.000 1.030 132 V CA -0.676 61.534 62.300 -0.150 0.000 0.881 132 V CB 1.312 33.043 31.823 -0.152 0.000 0.983 132 V HN 0.632 nan 8.190 nan 0.000 0.445 133 V N 3.178 123.165 119.914 0.121 0.000 2.769 133 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 133 V C -0.456 175.724 176.094 0.143 0.000 1.061 133 V CA -0.505 61.852 62.300 0.095 0.000 0.931 133 V CB 2.080 33.827 31.823 -0.125 0.000 1.010 133 V HN 1.053 nan 8.190 nan 0.000 0.433 134 c N 4.925 123.538 118.600 0.021 0.000 2.516 134 c HA 0.742 5.312 4.570 -0.000 0.000 0.338 134 c C -1.170 172.850 174.090 -0.117 0.000 1.132 134 c CA -0.628 55.644 56.329 -0.094 0.000 1.310 134 c CB 0.079 42.525 42.510 -0.106 0.000 1.898 134 c HN 0.650 nan 8.230 nan 0.000 0.452 135 F N 5.372 125.425 119.950 0.173 0.000 2.425 135 F HA 0.771 5.298 4.527 -0.000 0.000 0.331 135 F C -0.037 175.817 175.800 0.089 0.000 1.085 135 F CA -1.134 56.952 58.000 0.143 0.000 1.028 135 F CB 1.372 40.493 39.000 0.203 0.000 1.177 135 F HN 0.267 nan 8.300 nan 0.000 0.487 136 L N 3.351 124.767 121.223 0.321 0.000 2.442 136 L HA 0.373 4.713 4.340 -0.000 0.000 0.261 136 L C -0.871 176.240 176.870 0.402 0.000 1.000 136 L CA -0.446 54.551 54.840 0.261 0.000 0.882 136 L CB 0.904 43.053 42.059 0.150 0.000 1.207 136 L HN 0.515 nan 8.230 nan 0.000 0.443 137 N N 1.471 120.345 118.700 0.289 0.000 2.472 137 N HA 0.508 5.248 4.740 -0.000 0.000 0.289 137 N C -0.678 174.928 175.510 0.161 0.000 1.156 137 N CA -1.058 52.101 53.050 0.181 0.000 0.940 137 N CB 0.620 39.156 38.487 0.081 0.000 1.200 137 N HN 0.419 nan 8.380 nan 0.000 0.511 138 N N 0.155 118.843 118.700 -0.020 0.000 2.584 138 N HA -0.204 4.536 4.740 -0.000 0.000 0.291 138 N C -1.658 173.907 175.510 0.092 0.000 1.203 138 N CA 0.779 53.804 53.050 -0.041 0.000 0.735 138 N CB -1.206 37.282 38.487 0.001 0.000 0.936 138 N HN 0.448 nan 8.380 nan 0.000 0.549 139 F N -1.190 118.823 119.950 0.105 0.000 2.650 139 F HA 0.857 5.384 4.527 -0.000 0.000 0.320 139 F C -0.793 175.210 175.800 0.338 0.000 1.091 139 F CA -1.501 56.560 58.000 0.102 0.000 0.962 139 F CB 1.426 40.316 39.000 -0.182 0.000 1.363 139 F HN 0.069 nan 8.300 nan 0.000 0.482 140 Y N 1.509 122.146 120.300 0.561 0.000 2.474 140 Y HA 0.512 5.062 4.550 -0.000 0.000 0.326 140 Y C -2.911 173.291 175.900 0.504 0.000 1.160 140 Y CA -1.909 56.505 58.100 0.524 0.000 1.056 140 Y CB 2.378 41.028 38.460 0.316 0.000 1.330 140 Y HN 0.526 nan 8.280 nan 0.000 0.447 141 P HA 0.092 nan 4.420 nan 0.000 0.296 141 P C -0.068 177.186 177.300 -0.078 0.000 1.295 141 P CA 0.052 62.688 63.100 -0.773 0.000 0.754 141 P CB 1.060 32.398 31.700 -0.604 0.000 1.311 142 K N -1.002 119.161 120.400 -0.395 0.000 2.366 142 K HA -0.029 4.291 4.320 -0.000 0.000 0.198 142 K C -0.177 176.446 176.600 0.038 0.000 1.044 142 K CA 0.487 56.554 56.287 -0.367 0.000 0.973 142 K CB -0.284 31.663 32.500 -0.921 0.000 0.767 142 K HN 0.413 nan 8.250 nan 0.000 0.475 143 D N 1.367 121.749 120.400 -0.029 0.000 2.382 143 D HA 0.071 4.711 4.640 -0.000 0.000 0.259 143 D C -0.086 176.264 176.300 0.082 0.000 1.224 143 D CA 0.621 54.611 54.000 -0.016 0.000 0.894 143 D CB 0.821 41.555 40.800 -0.111 0.000 1.127 143 D HN 0.175 nan 8.370 nan 0.000 0.487 144 I N 1.311 121.951 120.570 0.118 0.000 2.828 144 I HA 0.182 4.352 4.170 -0.000 0.000 0.295 144 I C -1.774 174.410 176.117 0.111 0.000 1.459 144 I CA -0.666 60.695 61.300 0.101 0.000 1.015 144 I CB 2.211 40.194 38.000 -0.029 0.000 1.345 144 I HN 0.201 nan 8.210 nan 0.000 0.449 145 N N 5.599 124.327 118.700 0.047 0.000 2.284 145 N HA 0.648 5.388 4.740 -0.000 0.000 0.300 145 N C -2.022 173.488 175.510 -0.001 0.000 1.047 145 N CA -0.345 52.736 53.050 0.052 0.000 0.821 145 N CB 2.546 41.049 38.487 0.027 0.000 1.337 145 N HN 0.318 nan 8.380 nan 0.000 0.482 146 V N 3.104 123.022 119.914 0.007 0.000 2.588 146 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 146 V C -0.470 175.580 176.094 -0.073 0.000 1.042 146 V CA -0.689 61.563 62.300 -0.079 0.000 0.877 146 V CB 1.842 33.609 31.823 -0.094 0.000 0.996 146 V HN 0.589 nan 8.190 nan 0.000 0.425 147 K N 3.171 123.469 120.400 -0.169 0.000 2.371 147 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 147 K C -1.773 174.678 176.600 -0.248 0.000 0.934 147 K CA -0.599 55.623 56.287 -0.109 0.000 0.798 147 K CB 2.847 35.310 32.500 -0.062 0.000 1.204 147 K HN 0.570 nan 8.250 nan 0.000 0.427 148 W N 2.042 123.334 121.300 -0.013 0.000 2.417 148 W HA 0.341 5.001 4.660 -0.000 0.000 0.315 148 W C -0.144 176.348 176.519 -0.045 0.000 1.045 148 W CA -0.601 56.736 57.345 -0.013 0.000 1.221 148 W CB 1.417 30.884 29.460 0.013 0.000 1.309 148 W HN 0.226 nan 8.180 nan 0.000 0.453 149 K N 4.817 125.288 120.400 0.119 0.000 2.419 149 K HA 0.373 4.693 4.320 -0.000 0.000 0.244 149 K C -0.345 176.206 176.600 -0.082 0.000 1.045 149 K CA -0.387 55.900 56.287 -0.000 0.000 1.004 149 K CB 0.778 33.243 32.500 -0.057 0.000 1.376 149 K HN 0.405 nan 8.250 nan 0.000 0.460 150 I N 3.760 124.250 120.570 -0.135 0.000 2.260 150 I HA -0.009 4.161 4.170 -0.000 0.000 0.297 150 I C -0.388 175.485 176.117 -0.407 0.000 1.143 150 I CA 0.107 61.168 61.300 -0.399 0.000 1.271 150 I CB 0.166 37.917 38.000 -0.415 0.000 1.461 150 I HN 0.672 nan 8.210 nan 0.000 0.530 151 D N 5.376 125.554 120.400 -0.371 0.000 2.737 151 D HA -0.159 4.481 4.640 -0.000 0.000 0.243 151 D C 1.149 177.368 176.300 -0.135 0.000 1.109 151 D CA 1.353 55.222 54.000 -0.218 0.000 0.702 151 D CB -0.945 39.781 40.800 -0.123 0.000 1.068 151 D HN 1.019 nan 8.370 nan 0.000 0.432 152 G N -0.734 107.991 108.800 -0.125 0.000 2.196 152 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.268 152 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.268 152 G C 0.355 175.215 174.900 -0.066 0.000 0.975 152 G CA 0.717 45.768 45.100 -0.082 0.000 0.648 152 G HN 0.842 nan 8.290 nan 0.000 0.538 153 S N 0.846 116.497 115.700 -0.081 0.000 2.426 153 S HA 0.482 4.952 4.470 -0.000 0.000 0.236 153 S C -0.057 174.512 174.600 -0.052 0.000 1.368 153 S CA -0.593 57.572 58.200 -0.058 0.000 1.154 153 S CB 1.425 64.592 63.200 -0.055 0.000 1.037 153 S HN 0.486 nan 8.310 nan 0.000 0.481 154 E N 2.605 122.791 120.200 -0.024 0.000 2.900 154 E HA -0.108 4.242 4.350 -0.000 0.000 0.259 154 E C 0.013 176.628 176.600 0.024 0.000 0.918 154 E CA 0.428 56.835 56.400 0.011 0.000 0.960 154 E CB 0.409 30.120 29.700 0.019 0.000 0.908 154 E HN 0.242 nan 8.360 nan 0.000 0.511 155 R N 3.123 123.660 120.500 0.062 0.000 2.229 155 R HA 0.062 4.402 4.340 -0.000 0.000 0.328 155 R C 0.299 176.651 176.300 0.088 0.000 1.009 155 R CA -0.071 56.059 56.100 0.050 0.000 0.864 155 R CB 1.507 31.826 30.300 0.031 0.000 1.085 155 R HN 0.632 nan 8.270 nan 0.000 0.453 156 Q N 2.258 122.093 119.800 0.058 0.000 2.263 156 Q HA 0.030 4.370 4.340 -0.000 0.000 0.196 156 Q C 0.156 176.188 176.000 0.054 0.000 0.965 156 Q CA 0.720 56.565 55.803 0.070 0.000 0.851 156 Q CB 0.214 28.985 28.738 0.054 0.000 0.948 156 Q HN 0.652 nan 8.270 nan 0.000 0.516 157 N N -0.471 118.248 118.700 0.031 0.000 2.415 157 N HA 0.162 4.902 4.740 -0.000 0.000 0.248 157 N C 0.732 176.238 175.510 -0.006 0.000 1.271 157 N CA 1.031 54.092 53.050 0.019 0.000 0.913 157 N CB 0.492 38.988 38.487 0.016 0.000 1.129 157 N HN 0.454 nan 8.380 nan 0.000 0.444 158 G N -1.478 107.315 108.800 -0.012 0.000 2.179 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 158 G C -0.386 174.467 174.900 -0.078 0.000 0.977 158 G CA 0.402 45.476 45.100 -0.044 0.000 0.641 158 G HN 0.632 nan 8.290 nan 0.000 0.533 159 V N 1.605 121.490 119.914 -0.048 0.000 2.439 159 V HA 0.718 4.838 4.120 -0.000 0.000 0.282 159 V C 0.487 176.594 176.094 0.022 0.000 1.039 159 V CA -0.429 61.845 62.300 -0.044 0.000 0.913 159 V CB 1.626 33.478 31.823 0.049 0.000 0.983 159 V HN 0.316 nan 8.190 nan 0.000 0.460 160 L N 5.491 126.723 121.223 0.015 0.000 2.409 160 L HA 0.604 4.943 4.340 -0.000 0.000 0.272 160 L C -0.400 176.483 176.870 0.022 0.000 0.980 160 L CA -0.541 54.322 54.840 0.037 0.000 0.826 160 L CB 1.990 44.063 42.059 0.023 0.000 1.268 160 L HN 0.604 nan 8.230 nan 0.000 0.407 161 N N 1.281 119.981 118.700 0.001 0.000 2.483 161 N HA 0.574 5.314 4.740 -0.000 0.000 0.285 161 N C -0.989 174.411 175.510 -0.183 0.000 1.210 161 N CA -0.577 52.351 53.050 -0.202 0.000 0.931 161 N CB 2.291 40.481 38.487 -0.495 0.000 1.220 161 N HN 0.413 nan 8.380 nan 0.000 0.542 162 S N -0.141 115.336 115.700 -0.372 0.000 2.592 162 S HA 0.433 4.903 4.470 -0.000 0.000 0.275 162 S C -1.856 172.676 174.600 -0.113 0.000 1.169 162 S CA -0.748 57.424 58.200 -0.047 0.000 0.958 162 S CB 0.618 63.844 63.200 0.043 0.000 1.095 162 S HN 0.444 nan 8.310 nan 0.000 0.471 163 W N 2.877 124.250 121.300 0.121 0.000 2.639 163 W HA 0.451 5.111 4.660 -0.000 0.000 0.347 163 W C 0.520 177.103 176.519 0.106 0.000 1.067 163 W CA -0.812 56.613 57.345 0.134 0.000 1.218 163 W CB 1.845 31.388 29.460 0.139 0.000 1.393 163 W HN 0.735 nan 8.180 nan 0.000 0.557 164 T N -1.590 113.152 114.554 0.315 0.000 2.944 164 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 164 T C -0.108 174.717 174.700 0.208 0.000 1.010 164 T CA -0.720 61.490 62.100 0.183 0.000 1.025 164 T CB 1.989 70.900 68.868 0.071 0.000 1.079 164 T HN 0.169 nan 8.240 nan 0.000 0.516 165 D N 0.540 121.009 120.400 0.115 0.000 2.358 165 D HA 0.096 4.735 4.640 -0.000 0.000 0.244 165 D C 0.324 176.595 176.300 -0.048 0.000 1.163 165 D CA -0.149 53.909 54.000 0.097 0.000 0.945 165 D CB 0.744 41.572 40.800 0.048 0.000 1.152 165 D HN 0.686 nan 8.370 nan 0.000 0.451 166 Q N 1.186 120.898 119.800 -0.147 0.000 2.262 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.298 166 Q C -0.671 175.150 176.000 -0.298 0.000 1.083 166 Q CA 0.128 55.615 55.803 -0.526 0.000 0.962 166 Q CB 0.340 28.874 28.738 -0.340 0.000 1.104 166 Q HN 0.241 nan 8.270 nan 0.000 0.376 167 D N 1.841 122.044 120.400 -0.328 0.000 2.487 167 D HA -0.066 4.574 4.640 -0.000 0.000 0.243 167 D C 0.947 177.161 176.300 -0.144 0.000 1.154 167 D CA 0.803 54.688 54.000 -0.192 0.000 0.876 167 D CB 0.861 41.554 40.800 -0.179 0.000 1.161 167 D HN 0.628 nan 8.370 nan 0.000 0.478 168 S N 3.795 119.437 115.700 -0.097 0.000 2.400 168 S HA -0.265 4.205 4.470 -0.000 0.000 0.232 168 S C 1.519 176.080 174.600 -0.065 0.000 1.025 168 S CA 1.143 59.301 58.200 -0.070 0.000 0.993 168 S CB -0.310 62.860 63.200 -0.050 0.000 0.808 168 S HN 0.672 nan 8.310 nan 0.000 0.478 169 K N 1.883 122.242 120.400 -0.069 0.000 2.102 169 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 169 K C 1.322 177.881 176.600 -0.068 0.000 1.031 169 K CA 1.264 57.516 56.287 -0.058 0.000 0.962 169 K CB -0.727 31.743 32.500 -0.049 0.000 0.811 169 K HN 0.544 nan 8.250 nan 0.000 0.453 170 D N 0.249 120.601 120.400 -0.081 0.000 2.339 170 D HA 0.061 4.701 4.640 -0.000 0.000 0.217 170 D C -0.262 175.964 176.300 -0.124 0.000 1.050 170 D CA 0.025 53.974 54.000 -0.086 0.000 0.856 170 D CB 0.499 41.259 40.800 -0.068 0.000 0.922 170 D HN 0.147 nan 8.370 nan 0.000 0.518 171 S N -0.907 114.704 115.700 -0.150 0.000 3.587 171 S HA -0.196 4.274 4.470 -0.000 0.000 0.337 171 S C 0.561 175.012 174.600 -0.249 0.000 1.119 171 S CA 1.008 59.088 58.200 -0.200 0.000 0.976 171 S CB -2.652 60.439 63.200 -0.183 0.000 0.922 171 S HN 0.836 nan 8.310 nan 0.000 0.503 172 T N -1.715 112.695 114.554 -0.241 0.000 2.910 172 T HA 0.783 5.133 4.350 -0.000 0.000 0.279 172 T C -0.211 174.192 174.700 -0.495 0.000 0.989 172 T CA -0.658 61.328 62.100 -0.190 0.000 0.968 172 T CB 1.013 69.826 68.868 -0.092 0.000 1.135 172 T HN 0.165 nan 8.240 nan 0.000 0.562 173 Y N -0.933 119.182 120.300 -0.309 0.000 2.621 173 Y HA 0.705 5.255 4.550 -0.000 0.000 0.334 173 Y C 0.443 175.815 175.900 -0.881 0.000 1.074 173 Y CA -0.802 57.007 58.100 -0.485 0.000 1.149 173 Y CB 2.553 40.763 38.460 -0.417 0.000 1.302 173 Y HN 0.815 nan 8.280 nan 0.000 0.501 174 S N 1.610 117.104 115.700 -0.345 0.000 2.550 174 S HA 0.676 5.146 4.470 -0.000 0.000 0.270 174 S C -1.461 173.202 174.600 0.105 0.000 1.145 174 S CA -0.899 57.190 58.200 -0.186 0.000 0.852 174 S CB 2.132 65.282 63.200 -0.083 0.000 1.119 174 S HN 0.630 nan 8.310 nan 0.000 0.465 175 M N 2.027 121.756 119.600 0.214 0.000 2.575 175 M HA 0.669 5.149 4.480 -0.000 0.000 0.284 175 M C -1.779 174.569 176.300 0.079 0.000 1.253 175 M CA -0.380 54.933 55.300 0.022 0.000 0.861 175 M CB 2.163 34.705 32.600 -0.096 0.000 1.733 175 M HN 0.708 nan 8.290 nan 0.000 0.462 176 S N 2.016 117.701 115.700 -0.025 0.000 2.614 176 S HA 0.642 5.112 4.470 -0.000 0.000 0.288 176 S C -1.540 173.062 174.600 0.003 0.000 1.137 176 S CA -0.441 57.847 58.200 0.147 0.000 0.992 176 S CB 1.939 65.323 63.200 0.306 0.000 1.026 176 S HN 0.740 nan 8.310 nan 0.000 0.486 177 S N 2.715 118.460 115.700 0.076 0.000 2.482 177 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 177 S C -1.001 173.760 174.600 0.269 0.000 1.091 177 S CA -0.336 57.966 58.200 0.170 0.000 1.057 177 S CB 1.298 64.664 63.200 0.276 0.000 1.031 177 S HN 0.806 nan 8.310 nan 0.000 0.485 178 T N 5.069 119.703 114.554 0.134 0.000 2.864 178 T HA 0.350 4.700 4.350 -0.000 0.000 0.299 178 T C -1.021 173.512 174.700 -0.279 0.000 1.011 178 T CA -0.416 61.661 62.100 -0.039 0.000 0.975 178 T CB 0.907 69.749 68.868 -0.043 0.000 0.962 178 T HN 0.515 nan 8.240 nan 0.000 0.448 179 L N 5.028 125.830 121.223 -0.702 0.000 2.260 179 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 179 L C 0.270 176.857 176.870 -0.470 0.000 1.057 179 L CA 0.003 54.313 54.840 -0.882 0.000 0.811 179 L CB 0.401 41.417 42.059 -1.739 0.000 1.184 179 L HN 0.698 nan 8.230 nan 0.000 0.429 180 T N 4.299 118.681 114.554 -0.286 0.000 2.842 180 T HA 0.667 5.017 4.350 -0.000 0.000 0.308 180 T C -0.051 174.582 174.700 -0.112 0.000 1.041 180 T CA -0.632 61.360 62.100 -0.180 0.000 0.964 180 T CB 0.228 69.021 68.868 -0.126 0.000 0.972 180 T HN 0.505 nan 8.240 nan 0.000 0.460 181 L N 2.365 123.543 121.223 -0.076 0.000 2.421 181 L HA 0.760 5.099 4.340 -0.000 0.000 0.267 181 L C 1.344 178.222 176.870 0.014 0.000 1.036 181 L CA -1.331 53.513 54.840 0.007 0.000 0.829 181 L CB 0.959 43.080 42.059 0.103 0.000 1.437 181 L HN 0.775 nan 8.230 nan 0.000 0.488 182 T N -2.967 111.619 114.554 0.054 0.000 2.867 182 T HA 0.290 4.640 4.350 -0.000 0.000 0.286 182 T C 0.859 175.602 174.700 0.071 0.000 1.022 182 T CA -0.506 61.619 62.100 0.042 0.000 0.933 182 T CB 0.833 69.726 68.868 0.042 0.000 1.280 182 T HN 0.563 nan 8.240 nan 0.000 0.566 183 K N 0.864 121.295 120.400 0.052 0.000 1.977 183 K HA -0.136 4.184 4.320 -0.000 0.000 0.218 183 K C 1.940 178.613 176.600 0.122 0.000 1.051 183 K CA 2.088 58.416 56.287 0.067 0.000 0.953 183 K CB -0.717 31.808 32.500 0.041 0.000 0.727 183 K HN 0.573 nan 8.250 nan 0.000 0.445 184 D N 1.112 121.566 120.400 0.091 0.000 2.078 184 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 184 D C 1.953 178.320 176.300 0.111 0.000 0.990 184 D CA 1.191 55.241 54.000 0.083 0.000 0.827 184 D CB -0.429 40.397 40.800 0.043 0.000 0.975 184 D HN 0.332 nan 8.370 nan 0.000 0.451 185 E N -0.031 120.246 120.200 0.129 0.000 2.197 185 E HA -0.268 4.082 4.350 -0.000 0.000 0.205 185 E C 2.048 178.856 176.600 0.346 0.000 1.029 185 E CA 1.302 57.822 56.400 0.200 0.000 0.828 185 E CB -0.368 29.451 29.700 0.197 0.000 0.737 185 E HN 0.441 nan 8.360 nan 0.000 0.464 186 Y N 1.894 122.315 120.300 0.202 0.000 2.184 186 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 186 Y C 2.132 178.208 175.900 0.293 0.000 1.129 186 Y CA 1.856 60.104 58.100 0.247 0.000 1.144 186 Y CB 0.069 38.550 38.460 0.034 0.000 0.995 186 Y HN 0.019 nan 8.280 nan 0.000 0.513 187 E N 0.083 120.281 120.200 -0.003 0.000 2.299 187 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 187 E C 2.005 178.560 176.600 -0.075 0.000 0.998 187 E CA 0.649 56.993 56.400 -0.093 0.000 0.851 187 E CB -0.455 29.292 29.700 0.079 0.000 0.795 187 E HN 0.419 nan 8.360 nan 0.000 0.492 188 R N 0.678 121.136 120.500 -0.070 0.000 2.357 188 R HA -0.014 4.326 4.340 -0.000 0.000 0.202 188 R C -0.239 175.823 176.300 -0.397 0.000 1.047 188 R CA 0.648 56.625 56.100 -0.206 0.000 1.034 188 R CB 0.032 30.188 30.300 -0.239 0.000 0.875 188 R HN 0.254 nan 8.270 nan 0.000 0.473 189 H N -1.863 117.165 119.070 -0.071 0.000 2.908 189 H HA 0.313 4.869 4.556 -0.000 0.000 0.350 189 H C -0.113 175.123 175.328 -0.152 0.000 1.217 189 H CA -0.677 55.283 56.048 -0.146 0.000 1.168 189 H CB 1.375 30.987 29.762 -0.249 0.000 1.891 189 H HN 0.078 nan 8.280 nan 0.000 0.566 190 N N -0.850 117.802 118.700 -0.081 0.000 1.986 190 N HA 0.025 4.765 4.740 -0.000 0.000 0.227 190 N C -1.060 174.367 175.510 -0.139 0.000 1.387 190 N CA -0.158 52.862 53.050 -0.049 0.000 0.810 190 N CB 0.796 39.274 38.487 -0.016 0.000 1.140 190 N HN 0.197 nan 8.380 nan 0.000 0.504 191 S N 1.030 116.521 115.700 -0.348 0.000 2.520 191 S HA 0.448 4.918 4.470 -0.000 0.000 0.324 191 S C -1.472 172.738 174.600 -0.651 0.000 1.069 191 S CA -0.427 57.553 58.200 -0.367 0.000 1.121 191 S CB 0.270 63.319 63.200 -0.251 0.000 0.971 191 S HN 0.191 nan 8.310 nan 0.000 0.463 192 Y N 1.508 121.535 120.300 -0.454 0.000 2.326 192 Y HA 0.476 5.026 4.550 -0.000 0.000 0.331 192 Y C 0.537 176.246 175.900 -0.318 0.000 0.962 192 Y CA -0.569 57.280 58.100 -0.418 0.000 1.167 192 Y CB 1.704 39.726 38.460 -0.730 0.000 1.148 192 Y HN 0.458 nan 8.280 nan 0.000 0.463 193 T N 1.778 116.323 114.554 -0.015 0.000 2.887 193 T HA 0.402 4.752 4.350 -0.000 0.000 0.288 193 T C -1.241 173.307 174.700 -0.253 0.000 1.021 193 T CA -0.684 61.356 62.100 -0.099 0.000 1.000 193 T CB 1.536 70.330 68.868 -0.123 0.000 1.034 193 T HN 0.680 nan 8.240 nan 0.000 0.467 194 c N 2.995 121.353 118.600 -0.402 0.000 2.316 194 c HA 0.651 5.221 4.570 -0.000 0.000 0.324 194 c C -0.251 173.592 174.090 -0.412 0.000 1.226 194 c CA -0.468 55.431 56.329 -0.717 0.000 1.450 194 c CB -0.659 41.406 42.510 -0.743 0.000 2.123 194 c HN 1.044 nan 8.230 nan 0.000 0.454 195 E N 3.921 123.896 120.200 -0.375 0.000 2.145 195 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 195 E C -0.628 175.852 176.600 -0.201 0.000 0.906 195 E CA -0.226 56.037 56.400 -0.228 0.000 0.761 195 E CB 1.517 31.119 29.700 -0.163 0.000 1.116 195 E HN 0.904 nan 8.360 nan 0.000 0.408 196 A N 3.655 126.378 122.820 -0.162 0.000 2.287 196 A HA 0.482 4.802 4.320 -0.000 0.000 0.317 196 A C -0.604 176.925 177.584 -0.090 0.000 1.220 196 A CA -0.663 51.291 52.037 -0.137 0.000 0.835 196 A CB 1.148 20.052 19.000 -0.160 0.000 1.180 196 A HN 0.569 nan 8.150 nan 0.000 0.500 197 T N 2.799 117.314 114.554 -0.064 0.000 2.770 197 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 197 T C -0.471 174.230 174.700 0.001 0.000 0.997 197 T CA -0.144 61.935 62.100 -0.034 0.000 0.949 197 T CB 0.300 69.146 68.868 -0.037 0.000 0.941 197 T HN 0.699 nan 8.240 nan 0.000 0.457 198 H N 2.358 121.358 119.070 -0.118 0.000 2.622 198 H HA 0.266 4.822 4.556 -0.000 0.000 0.363 198 H C 0.902 176.186 175.328 -0.074 0.000 1.151 198 H CA -0.878 55.092 56.048 -0.131 0.000 1.184 198 H CB 1.817 31.462 29.762 -0.194 0.000 1.643 198 H HN 0.607 nan 8.280 nan 0.000 0.531 199 K N 1.310 121.413 120.400 -0.495 0.000 2.442 199 K HA -0.117 4.203 4.320 -0.000 0.000 0.199 199 K C 1.195 177.698 176.600 -0.162 0.000 1.044 199 K CA 2.047 58.153 56.287 -0.302 0.000 0.941 199 K CB -0.185 32.119 32.500 -0.326 0.000 0.759 199 K HN 0.528 nan 8.250 nan 0.000 0.472 200 T N -3.258 111.254 114.554 -0.070 0.000 3.035 200 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 200 T C 0.604 175.338 174.700 0.057 0.000 1.109 200 T CA 0.315 62.468 62.100 0.088 0.000 1.119 200 T CB -0.081 68.946 68.868 0.264 0.000 0.900 200 T HN 0.171 nan 8.240 nan 0.000 0.503 201 S N -0.887 114.831 115.700 0.030 0.000 2.548 201 S HA 0.419 4.889 4.470 -0.000 0.000 0.278 201 S C 0.724 175.323 174.600 -0.002 0.000 1.150 201 S CA -0.047 58.163 58.200 0.017 0.000 0.907 201 S CB 1.527 64.743 63.200 0.027 0.000 1.108 201 S HN 0.207 nan 8.310 nan 0.000 0.459 202 T N 2.375 116.924 114.554 -0.007 0.000 2.708 202 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 202 T C 0.766 175.457 174.700 -0.014 0.000 1.037 202 T CA 1.919 64.010 62.100 -0.014 0.000 1.146 202 T CB -0.608 68.253 68.868 -0.012 0.000 0.865 202 T HN 0.825 nan 8.240 nan 0.000 0.435 203 S N 3.736 119.430 115.700 -0.010 0.000 2.498 203 S HA 0.392 4.862 4.470 -0.000 0.000 0.281 203 S C -2.424 172.166 174.600 -0.016 0.000 1.265 203 S CA -1.347 56.845 58.200 -0.013 0.000 1.071 203 S CB 0.672 63.866 63.200 -0.010 0.000 0.894 203 S HN 0.406 nan 8.310 nan 0.000 0.491 204 P HA 0.260 nan 4.420 nan 0.000 0.271 204 P C -0.501 176.775 177.300 -0.039 0.000 1.233 204 P CA -0.395 62.684 63.100 -0.035 0.000 0.789 204 P CB 0.413 32.086 31.700 -0.046 0.000 0.951 205 I N 0.834 121.374 120.570 -0.051 0.000 2.339 205 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 205 I C -0.384 175.685 176.117 -0.080 0.000 0.994 205 I CA -0.741 60.526 61.300 -0.055 0.000 1.191 205 I CB 1.421 39.388 38.000 -0.054 0.000 1.343 205 I HN -0.038 nan 8.210 nan 0.000 0.458 206 V N 6.899 126.769 119.914 -0.073 0.000 2.715 206 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 206 V C -0.280 175.763 176.094 -0.084 0.000 1.054 206 V CA -0.803 61.443 62.300 -0.091 0.000 0.928 206 V CB 2.275 34.050 31.823 -0.079 0.000 1.007 206 V HN 0.570 nan 8.190 nan 0.000 0.437 207 K N 2.272 122.609 120.400 -0.104 0.000 2.525 207 K HA 0.756 5.076 4.320 -0.000 0.000 0.254 207 K C -1.134 175.429 176.600 -0.062 0.000 0.934 207 K CA -0.419 55.821 56.287 -0.079 0.000 0.802 207 K CB 2.407 34.846 32.500 -0.101 0.000 1.295 207 K HN 0.948 nan 8.250 nan 0.000 0.433 208 S N 0.779 116.477 115.700 -0.002 0.000 2.672 208 S HA 0.824 5.294 4.470 -0.000 0.000 0.271 208 S C -1.092 173.597 174.600 0.148 0.000 1.171 208 S CA -1.033 57.172 58.200 0.009 0.000 0.817 208 S CB 1.354 64.505 63.200 -0.081 0.000 1.150 208 S HN 0.569 nan 8.310 nan 0.000 0.478 209 F N -1.012 118.994 119.950 0.093 0.000 2.741 209 F HA 0.812 5.339 4.527 -0.000 0.000 0.313 209 F C -1.296 174.583 175.800 0.133 0.000 1.153 209 F CA -0.972 57.086 58.000 0.097 0.000 0.931 209 F CB 0.696 39.760 39.000 0.107 0.000 1.335 209 F HN 0.633 nan 8.300 nan 0.000 0.460 210 N N 0.396 119.310 118.700 0.355 0.000 2.471 210 N HA 0.851 5.591 4.740 -0.000 0.000 0.288 210 N C -1.377 174.335 175.510 0.336 0.000 1.220 210 N CA -0.610 52.572 53.050 0.220 0.000 0.893 210 N CB 1.256 39.812 38.487 0.115 0.000 1.256 210 N HN 0.789 nan 8.380 nan 0.000 0.534 211 R N 0.000 120.617 120.500 0.196 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.197 56.100 0.162 0.000 0.921 211 R CB 0.000 30.393 30.300 0.155 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535