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 3clf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSQKF MSTSVGDRVS IScKASQNVG NIIAWYQQKP GQSPKALIYL DATA SEQUENCE ASYRYSGVPD RFTGSGSGTD FTLTISNVQS EDLAEYFcQQ YSSFPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N 1.012 121.597 120.570 0.025 0.000 2.352 2 I HA 0.251 4.422 4.170 0.000 0.000 0.290 2 I C 0.082 176.214 176.117 0.025 0.000 1.036 2 I CA -0.686 60.626 61.300 0.020 0.000 1.336 2 I CB 1.025 39.029 38.000 0.008 0.000 1.407 2 I HN -0.019 nan 8.210 nan 0.000 0.497 3 V N 7.511 127.444 119.914 0.032 0.000 2.432 3 V HA 0.301 4.421 4.120 0.000 0.000 0.275 3 V C 0.347 176.469 176.094 0.045 0.000 1.043 3 V CA -0.510 61.815 62.300 0.041 0.000 0.925 3 V CB 1.291 33.139 31.823 0.042 0.000 0.985 3 V HN 0.565 nan 8.190 nan 0.000 0.466 4 M N 3.968 123.598 119.600 0.049 0.000 2.129 4 M HA 0.383 4.863 4.480 0.000 0.000 0.348 4 M C -0.102 176.242 176.300 0.073 0.000 1.116 4 M CA -0.107 55.223 55.300 0.051 0.000 1.022 4 M CB 0.979 33.593 32.600 0.024 0.000 1.599 4 M HN 0.524 nan 8.290 nan 0.000 0.449 5 T N 3.833 118.436 114.554 0.081 0.000 2.772 5 T HA 0.403 4.753 4.350 0.000 0.000 0.288 5 T C 0.021 174.783 174.700 0.102 0.000 0.994 5 T CA -0.487 61.664 62.100 0.085 0.000 0.951 5 T CB 0.927 69.839 68.868 0.073 0.000 0.933 5 T HN 0.476 nan 8.240 nan 0.000 0.447 6 Q N 1.940 121.800 119.800 0.101 0.000 2.466 6 Q HA 0.224 4.565 4.340 0.000 0.000 0.242 6 Q C 1.228 177.277 176.000 0.082 0.000 1.046 6 Q CA -0.466 55.407 55.803 0.116 0.000 0.841 6 Q CB 0.944 29.754 28.738 0.119 0.000 1.193 6 Q HN 0.882 nan 8.270 nan 0.000 0.508 7 S N 1.966 117.716 115.700 0.082 0.000 2.440 7 S HA -0.123 4.347 4.470 0.000 0.000 0.238 7 S C 0.639 175.272 174.600 0.055 0.000 1.010 7 S CA 0.826 59.063 58.200 0.063 0.000 0.972 7 S CB 0.221 63.457 63.200 0.060 0.000 0.774 7 S HN 0.455 nan 8.310 nan 0.000 0.501 8 Q N 0.863 120.697 119.800 0.056 0.000 2.372 8 Q HA 0.416 4.756 4.340 0.000 0.000 0.259 8 Q C 0.215 176.213 176.000 -0.003 0.000 0.993 8 Q CA -0.524 55.308 55.803 0.048 0.000 0.854 8 Q CB 1.711 30.485 28.738 0.060 0.000 1.231 8 Q HN 0.121 nan 8.270 nan 0.000 0.462 9 K N 1.317 121.703 120.400 -0.023 0.000 2.103 9 K HA 0.113 4.433 4.320 0.000 0.000 0.204 9 K C 0.023 176.309 176.600 -0.524 0.000 1.052 9 K CA 0.948 57.087 56.287 -0.245 0.000 0.945 9 K CB 0.339 32.742 32.500 -0.161 0.000 0.722 9 K HN 0.360 nan 8.250 nan 0.000 0.443 10 F N -0.718 119.235 119.950 0.005 0.000 2.599 10 F HA 0.484 5.011 4.527 0.000 0.000 0.311 10 F C -0.160 175.658 175.800 0.030 0.000 1.076 10 F CA -0.882 57.129 58.000 0.018 0.000 0.937 10 F CB 1.642 40.639 39.000 -0.006 0.000 1.282 10 F HN -0.339 nan 8.300 nan 0.000 0.460 11 M N 1.456 121.198 119.600 0.237 0.000 2.322 11 M HA 0.353 4.833 4.480 0.000 0.000 0.286 11 M C -1.230 175.170 176.300 0.166 0.000 1.111 11 M CA -0.483 54.910 55.300 0.154 0.000 0.941 11 M CB 2.614 35.269 32.600 0.092 0.000 1.671 11 M HN 0.504 nan 8.290 nan 0.000 0.470 12 S N 1.083 116.871 115.700 0.147 0.000 2.585 12 S HA 0.758 5.228 4.470 0.000 0.000 0.277 12 S C -0.169 174.496 174.600 0.108 0.000 1.241 12 S CA -0.472 57.825 58.200 0.162 0.000 1.041 12 S CB 1.840 65.157 63.200 0.194 0.000 0.987 12 S HN 0.763 nan 8.310 nan 0.000 0.512 13 T N 0.754 115.367 114.554 0.098 0.000 2.711 13 T HA 0.614 4.964 4.350 0.000 0.000 0.302 13 T C -1.643 173.081 174.700 0.040 0.000 1.373 13 T CA -0.480 61.652 62.100 0.053 0.000 1.000 13 T CB 1.161 70.049 68.868 0.033 0.000 1.483 13 T HN 0.510 nan 8.240 nan 0.000 0.499 14 S N 0.410 116.119 115.700 0.014 0.000 2.569 14 S HA 0.593 5.064 4.470 0.000 0.000 0.280 14 S C -0.767 173.828 174.600 -0.008 0.000 1.111 14 S CA -0.667 57.534 58.200 0.003 0.000 0.887 14 S CB 1.749 64.946 63.200 -0.005 0.000 1.095 14 S HN 0.715 nan 8.310 nan 0.000 0.476 15 V N 2.522 122.431 119.914 -0.008 0.000 2.557 15 V HA 0.374 4.494 4.120 0.000 0.000 0.301 15 V C 1.505 177.585 176.094 -0.023 0.000 1.026 15 V CA 1.808 64.100 62.300 -0.014 0.000 1.137 15 V CB -0.172 31.645 31.823 -0.010 0.000 0.917 15 V HN 1.365 nan 8.190 nan 0.000 0.484 16 G N 3.865 112.644 108.800 -0.035 0.000 2.284 16 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 16 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 16 G C 0.001 174.873 174.900 -0.047 0.000 1.009 16 G CA 0.043 45.119 45.100 -0.040 0.000 0.625 16 G HN 0.660 nan 8.290 nan 0.000 0.501 17 D N 0.743 121.117 120.400 -0.043 0.000 2.398 17 D HA 0.578 5.218 4.640 0.000 0.000 0.247 17 D C 1.080 177.339 176.300 -0.069 0.000 1.227 17 D CA 0.162 54.134 54.000 -0.046 0.000 0.980 17 D CB 0.367 41.148 40.800 -0.031 0.000 1.106 17 D HN 0.794 nan 8.370 nan 0.000 0.493 18 R N -1.053 119.405 120.500 -0.071 0.000 2.637 18 R HA 0.766 5.106 4.340 0.000 0.000 0.291 18 R C -1.417 174.830 176.300 -0.089 0.000 0.963 18 R CA -0.976 55.066 56.100 -0.097 0.000 0.901 18 R CB 1.573 31.819 30.300 -0.091 0.000 1.160 18 R HN 0.223 nan 8.270 nan 0.000 0.457 19 V N 1.419 121.261 119.914 -0.119 0.000 2.925 19 V HA 0.574 4.694 4.120 0.000 0.000 0.311 19 V C -1.324 174.684 176.094 -0.143 0.000 1.104 19 V CA -0.479 61.756 62.300 -0.108 0.000 0.954 19 V CB 2.808 34.575 31.823 -0.094 0.000 1.022 19 V HN 0.976 nan 8.190 nan 0.000 0.427 20 S N 6.673 122.306 115.700 -0.112 0.000 2.552 20 S HA 0.656 5.126 4.470 0.000 0.000 0.314 20 S C -0.622 173.916 174.600 -0.103 0.000 1.099 20 S CA -0.355 57.769 58.200 -0.128 0.000 1.070 20 S CB 1.152 64.302 63.200 -0.084 0.000 0.998 20 S HN 0.609 nan 8.310 nan 0.000 0.474 21 I N 2.495 122.967 120.570 -0.162 0.000 2.336 21 I HA 0.344 4.514 4.170 0.000 0.000 0.292 21 I C 0.527 176.681 176.117 0.061 0.000 0.991 21 I CA -0.339 60.921 61.300 -0.067 0.000 1.227 21 I CB 1.640 39.567 38.000 -0.121 0.000 1.366 21 I HN 0.502 nan 8.210 nan 0.000 0.466 22 S N 5.624 121.419 115.700 0.159 0.000 2.616 22 S HA 0.566 5.036 4.470 0.000 0.000 0.277 22 S C -0.759 174.057 174.600 0.360 0.000 1.234 22 S CA -0.382 57.959 58.200 0.236 0.000 1.028 22 S CB 1.272 64.555 63.200 0.138 0.000 0.988 22 S HN 0.816 nan 8.310 nan 0.000 0.522 23 c N 4.599 123.426 118.600 0.378 0.000 2.871 23 c HA 0.652 5.223 4.570 0.000 0.000 0.378 23 c C -1.677 172.586 174.090 0.288 0.000 1.052 23 c CA -0.642 55.871 56.329 0.306 0.000 1.250 23 c CB 0.205 42.861 42.510 0.244 0.000 1.689 23 c HN 1.019 nan 8.230 nan 0.000 0.506 24 K N 4.089 124.607 120.400 0.196 0.000 2.397 24 K HA 0.755 5.075 4.320 0.000 0.000 0.253 24 K C -0.465 176.227 176.600 0.154 0.000 0.932 24 K CA -0.231 56.160 56.287 0.174 0.000 0.795 24 K CB 2.149 34.709 32.500 0.100 0.000 1.159 24 K HN 0.844 nan 8.250 nan 0.000 0.424 25 A N 1.081 124.014 122.820 0.189 0.000 2.310 25 A HA 0.239 4.559 4.320 0.000 0.000 0.299 25 A C 1.025 178.662 177.584 0.087 0.000 1.147 25 A CA -0.467 51.650 52.037 0.134 0.000 0.818 25 A CB 0.600 19.708 19.000 0.179 0.000 1.096 25 A HN 0.837 nan 8.150 nan 0.000 0.495 26 S N 0.972 116.708 115.700 0.060 0.000 2.507 26 S HA -0.022 4.448 4.470 0.000 0.000 0.235 26 S C 0.579 175.201 174.600 0.036 0.000 0.988 26 S CA 1.048 59.275 58.200 0.043 0.000 0.944 26 S CB -0.545 62.676 63.200 0.036 0.000 0.762 26 S HN 0.919 nan 8.310 nan 0.000 0.526 27 Q N -0.328 119.497 119.800 0.042 0.000 2.534 27 Q HA 0.403 4.743 4.340 0.000 0.000 0.290 27 Q C -1.470 174.558 176.000 0.046 0.000 0.991 27 Q CA -1.143 54.680 55.803 0.032 0.000 0.783 27 Q CB 0.471 29.221 28.738 0.021 0.000 1.470 27 Q HN 0.012 nan 8.270 nan 0.000 0.406 28 N N 0.884 119.604 118.700 0.034 0.000 2.440 28 N HA 0.049 4.789 4.740 0.000 0.000 0.265 28 N C 0.185 175.722 175.510 0.045 0.000 1.239 28 N CA 0.454 53.530 53.050 0.044 0.000 0.909 28 N CB 1.171 39.672 38.487 0.022 0.000 1.066 28 N HN 0.579 nan 8.380 nan 0.000 0.474 29 V N 1.184 121.150 119.914 0.088 0.000 3.166 29 V HA 0.424 4.544 4.120 0.000 0.000 0.332 29 V C 1.237 177.356 176.094 0.043 0.000 1.434 29 V CA 0.257 62.575 62.300 0.030 0.000 1.121 29 V CB -0.232 31.580 31.823 -0.017 0.000 1.062 29 V HN 0.767 nan 8.190 nan 0.000 0.489 30 G N 2.586 111.446 108.800 0.099 0.000 2.622 30 G HA2 -0.361 3.599 3.960 0.000 0.000 0.307 30 G HA3 -0.361 3.599 3.960 0.000 0.000 0.307 30 G C 0.433 175.451 174.900 0.196 0.000 1.226 30 G CA 0.839 45.999 45.100 0.100 0.000 0.997 30 G HN 0.570 nan 8.290 nan 0.000 0.551 31 N N 1.081 119.843 118.700 0.103 0.000 2.234 31 N HA 0.187 4.927 4.740 0.000 0.000 0.227 31 N C 0.634 176.105 175.510 -0.065 0.000 1.151 31 N CA -0.080 53.044 53.050 0.125 0.000 0.865 31 N CB 0.478 39.050 38.487 0.142 0.000 1.066 31 N HN 0.410 nan 8.380 nan 0.000 0.515 32 I N 2.578 123.018 120.570 -0.216 0.000 2.212 32 I HA 0.188 4.358 4.170 0.000 0.000 0.285 32 I C 0.284 175.984 176.117 -0.696 0.000 1.116 32 I CA -0.418 60.554 61.300 -0.547 0.000 1.644 32 I CB -1.821 35.828 38.000 -0.585 0.000 1.485 32 I HN -0.007 nan 8.210 nan 0.000 0.728 33 I N 0.343 120.651 120.570 -0.437 0.000 2.769 33 I HA 0.967 5.138 4.170 0.000 0.000 0.298 33 I C -0.625 175.510 176.117 0.032 0.000 1.128 33 I CA -0.736 60.355 61.300 -0.348 0.000 1.031 33 I CB 2.269 39.751 38.000 -0.863 0.000 1.235 33 I HN 0.096 nan 8.210 nan 0.000 0.423 34 A N 3.401 126.240 122.820 0.032 0.000 2.469 34 A HA 0.884 5.204 4.320 0.000 0.000 0.299 34 A C -2.126 175.286 177.584 -0.288 0.000 1.098 34 A CA -0.544 51.497 52.037 0.008 0.000 0.737 34 A CB 0.964 19.960 19.000 -0.007 0.000 1.312 34 A HN 0.767 nan 8.150 nan 0.000 0.414 35 W N -0.063 121.129 121.300 -0.180 0.000 2.656 35 W HA 0.672 5.332 4.660 0.000 0.000 0.327 35 W C -1.277 175.057 176.519 -0.309 0.000 1.041 35 W CA 0.104 57.406 57.345 -0.072 0.000 1.229 35 W CB 1.607 31.108 29.460 0.068 0.000 1.397 35 W HN 0.610 nan 8.180 nan 0.000 0.479 36 Y N 1.171 121.751 120.300 0.466 0.000 2.524 36 Y HA 0.418 4.968 4.550 0.000 0.000 0.344 36 Y C -0.022 176.045 175.900 0.279 0.000 1.012 36 Y CA -1.365 56.910 58.100 0.291 0.000 1.068 36 Y CB 2.081 40.667 38.460 0.210 0.000 1.249 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.614 122.541 119.800 0.211 0.000 2.337 37 Q HA 0.456 4.796 4.340 0.000 0.000 0.266 37 Q C -1.620 174.353 176.000 -0.044 0.000 1.023 37 Q CA -0.841 54.895 55.803 -0.112 0.000 0.829 37 Q CB 2.093 30.703 28.738 -0.213 0.000 1.306 37 Q HN 0.827 nan 8.270 nan 0.000 0.449 38 Q N 3.151 122.896 119.800 -0.092 0.000 2.305 38 Q HA 0.403 4.743 4.340 0.000 0.000 0.271 38 Q C -1.683 174.294 176.000 -0.038 0.000 1.046 38 Q CA -0.589 55.213 55.803 -0.001 0.000 0.798 38 Q CB 1.880 30.699 28.738 0.136 0.000 1.286 38 Q HN 0.559 nan 8.270 nan 0.000 0.435 39 K N 3.596 123.983 120.400 -0.022 0.000 2.156 39 K HA 0.499 4.819 4.320 0.000 0.000 0.254 39 K C -2.554 174.052 176.600 0.010 0.000 0.950 39 K CA -2.050 54.232 56.287 -0.007 0.000 0.849 39 K CB 1.407 33.906 32.500 -0.002 0.000 1.100 39 K HN 0.417 nan 8.250 nan 0.000 0.434 40 P HA -0.147 nan 4.420 nan 0.000 0.259 40 P C 0.561 177.870 177.300 0.015 0.000 1.163 40 P CA 1.368 64.484 63.100 0.028 0.000 0.760 40 P CB 0.276 32.000 31.700 0.039 0.000 0.762 41 G N 1.841 110.647 108.800 0.010 0.000 2.212 41 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 41 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 41 G C 0.103 174.996 174.900 -0.012 0.000 0.978 41 G CA -0.052 45.047 45.100 -0.001 0.000 0.632 41 G HN 0.584 nan 8.290 nan 0.000 0.537 42 Q N 0.106 119.898 119.800 -0.014 0.000 2.306 42 Q HA 0.649 4.989 4.340 0.000 0.000 0.269 42 Q C 0.510 176.485 176.000 -0.041 0.000 1.053 42 Q CA -0.171 55.617 55.803 -0.024 0.000 0.879 42 Q CB 1.713 30.441 28.738 -0.017 0.000 1.344 42 Q HN 0.551 nan 8.270 nan 0.000 0.464 43 S N 0.191 115.859 115.700 -0.054 0.000 2.632 43 S HA 0.473 4.943 4.470 0.000 0.000 0.267 43 S C -2.382 172.173 174.600 -0.075 0.000 1.276 43 S CA -1.116 57.034 58.200 -0.083 0.000 0.998 43 S CB 0.401 63.548 63.200 -0.088 0.000 0.953 43 S HN 0.252 nan 8.310 nan 0.000 0.547 44 P HA 0.271 nan 4.420 nan 0.000 0.270 44 P C -0.923 176.374 177.300 -0.005 0.000 1.223 44 P CA -0.374 62.692 63.100 -0.057 0.000 0.785 44 P CB 0.356 31.947 31.700 -0.182 0.000 0.923 45 K N 1.137 121.579 120.400 0.070 0.000 2.426 45 K HA 0.644 4.964 4.320 0.000 0.000 0.254 45 K C -1.024 175.615 176.600 0.065 0.000 0.936 45 K CA -0.854 55.449 56.287 0.026 0.000 0.801 45 K CB 1.410 33.894 32.500 -0.027 0.000 1.139 45 K HN 0.471 nan 8.250 nan 0.000 0.424 46 A N 5.163 127.931 122.820 -0.086 0.000 2.492 46 A HA 0.224 4.544 4.320 0.000 0.000 0.254 46 A C 0.439 177.791 177.584 -0.387 0.000 1.091 46 A CA -0.110 51.659 52.037 -0.446 0.000 0.768 46 A CB -0.008 18.250 19.000 -1.237 0.000 1.028 46 A HN 0.895 nan 8.150 nan 0.000 0.498 47 L N 2.544 123.712 121.223 -0.092 0.000 2.519 47 L HA 0.313 4.653 4.340 0.000 0.000 0.194 47 L C 0.028 177.137 176.870 0.398 0.000 1.072 47 L CA 0.258 55.153 54.840 0.092 0.000 0.845 47 L CB 0.003 42.028 42.059 -0.058 0.000 1.138 47 L HN 0.500 nan 8.230 nan 0.000 0.487 48 I N -0.219 120.585 120.570 0.390 0.000 2.608 48 I HA 0.315 4.485 4.170 0.000 0.000 0.295 48 I C -1.023 175.273 176.117 0.297 0.000 1.049 48 I CA -0.618 60.849 61.300 0.279 0.000 1.063 48 I CB 1.822 40.000 38.000 0.298 0.000 1.248 48 I HN 0.036 nan 8.210 nan 0.000 0.424 49 Y N 2.738 123.052 120.300 0.023 0.000 2.605 49 Y HA 0.684 5.235 4.550 0.000 0.000 0.343 49 Y C 0.274 176.257 175.900 0.138 0.000 1.036 49 Y CA -1.633 56.471 58.100 0.007 0.000 1.065 49 Y CB 1.055 39.317 38.460 -0.330 0.000 1.288 49 Y HN 0.415 nan 8.280 nan 0.000 0.481 50 L N 1.566 123.023 121.223 0.391 0.000 3.742 50 L HA -0.370 3.970 4.340 0.000 0.000 0.431 50 L C 1.229 178.236 176.870 0.228 0.000 1.220 50 L CA 0.880 55.871 54.840 0.251 0.000 0.863 50 L CB -1.779 40.398 42.059 0.198 0.000 1.751 50 L HN 1.407 nan 8.230 nan 0.000 0.922 51 A N -1.755 121.168 122.820 0.171 0.000 3.925 51 A HA -0.392 3.928 4.320 0.000 0.000 0.247 51 A C 1.503 179.218 177.584 0.219 0.000 0.630 51 A CA 2.551 54.717 52.037 0.214 0.000 1.174 51 A CB -1.606 17.561 19.000 0.279 0.000 1.222 51 A HN 1.542 nan 8.150 nan 0.000 0.676 52 S N -3.200 112.576 115.700 0.126 0.000 2.911 52 S HA 0.545 5.015 4.470 0.000 0.000 0.261 52 S C -0.142 174.320 174.600 -0.230 0.000 1.021 52 S CA 0.135 58.311 58.200 -0.040 0.000 1.222 52 S CB 0.020 63.157 63.200 -0.105 0.000 1.171 52 S HN 0.754 nan 8.310 nan 0.000 0.669 53 Y N 2.574 122.637 120.300 -0.396 0.000 2.323 53 Y HA 0.597 5.147 4.550 0.000 0.000 0.331 53 Y C 0.857 176.348 175.900 -0.682 0.000 1.092 53 Y CA -0.948 56.760 58.100 -0.654 0.000 1.150 53 Y CB 0.815 38.549 38.460 -1.210 0.000 1.200 53 Y HN -0.001 nan 8.280 nan 0.000 0.472 54 R N 2.325 122.705 120.500 -0.199 0.000 2.357 54 R HA 0.267 4.607 4.340 0.000 0.000 0.296 54 R C -0.953 175.401 176.300 0.090 0.000 1.052 54 R CA -0.749 55.341 56.100 -0.017 0.000 0.988 54 R CB 0.748 31.091 30.300 0.071 0.000 1.025 54 R HN 0.625 nan 8.270 nan 0.000 0.469 55 Y N 0.380 120.798 120.300 0.196 0.000 2.385 55 Y HA -0.066 4.484 4.550 0.000 0.000 0.346 55 Y C 1.331 177.330 175.900 0.165 0.000 1.270 55 Y CA 0.593 58.856 58.100 0.273 0.000 1.472 55 Y CB 0.554 39.125 38.460 0.186 0.000 1.354 55 Y HN 0.475 nan 8.280 nan 0.000 0.611 56 S N 0.524 116.411 115.700 0.311 0.000 2.537 56 S HA 0.340 4.810 4.470 0.000 0.000 0.286 56 S C 1.039 175.734 174.600 0.158 0.000 1.299 56 S CA 0.563 58.877 58.200 0.191 0.000 1.067 56 S CB -0.495 62.793 63.200 0.147 0.000 0.864 56 S HN 1.126 nan 8.310 nan 0.000 0.494 57 G N 3.143 112.018 108.800 0.125 0.000 2.284 57 G HA2 -0.247 3.713 3.960 0.000 0.000 0.230 57 G HA3 -0.247 3.713 3.960 0.000 0.000 0.230 57 G C 0.168 175.134 174.900 0.110 0.000 1.021 57 G CA -0.046 45.115 45.100 0.102 0.000 0.619 57 G HN 1.100 nan 8.290 nan 0.000 0.510 58 V N 3.259 123.252 119.914 0.131 0.000 2.673 58 V HA 0.340 4.460 4.120 0.000 0.000 0.303 58 V C -1.123 175.084 176.094 0.188 0.000 1.046 58 V CA -0.514 61.865 62.300 0.133 0.000 1.126 58 V CB 0.769 32.666 31.823 0.122 0.000 0.934 58 V HN 0.244 nan 8.190 nan 0.000 0.487 59 P HA 0.077 nan 4.420 nan 0.000 0.266 59 P C 0.194 177.641 177.300 0.244 0.000 1.195 59 P CA -0.108 63.153 63.100 0.269 0.000 0.768 59 P CB 0.352 32.258 31.700 0.344 0.000 0.838 60 D N 2.032 122.502 120.400 0.117 0.000 2.378 60 D HA -0.171 4.469 4.640 0.000 0.000 0.222 60 D C 1.235 177.542 176.300 0.011 0.000 0.980 60 D CA 0.628 54.666 54.000 0.065 0.000 0.907 60 D CB -0.387 40.430 40.800 0.029 0.000 0.899 60 D HN 0.411 nan 8.370 nan 0.000 0.527 61 R N -0.464 120.008 120.500 -0.047 0.000 2.276 61 R HA 0.085 4.425 4.340 0.000 0.000 0.203 61 R C -0.307 175.813 176.300 -0.299 0.000 1.017 61 R CA 0.062 56.042 56.100 -0.199 0.000 1.010 61 R CB -0.434 29.687 30.300 -0.298 0.000 0.900 61 R HN 0.068 nan 8.270 nan 0.000 0.469 62 F N 2.401 122.323 119.950 -0.046 0.000 2.411 62 F HA 0.282 4.809 4.527 0.000 0.000 0.355 62 F C 0.453 176.200 175.800 -0.088 0.000 1.117 62 F CA -0.199 57.757 58.000 -0.074 0.000 1.139 62 F CB 1.709 40.697 39.000 -0.021 0.000 1.120 62 F HN -0.009 nan 8.300 nan 0.000 0.493 63 T N 0.308 114.874 114.554 0.020 0.000 2.909 63 T HA 0.838 5.188 4.350 0.000 0.000 0.299 63 T C -0.391 174.256 174.700 -0.089 0.000 1.073 63 T CA -0.942 61.137 62.100 -0.035 0.000 0.999 63 T CB 1.731 70.560 68.868 -0.065 0.000 1.098 63 T HN 0.758 nan 8.240 nan 0.000 0.477 64 G N 0.634 109.398 108.800 -0.061 0.000 2.453 64 G HA2 0.736 4.696 3.960 0.000 0.000 0.323 64 G HA3 0.736 4.696 3.960 0.000 0.000 0.323 64 G C -0.720 174.202 174.900 0.036 0.000 1.198 64 G CA -0.626 44.454 45.100 -0.033 0.000 0.959 64 G HN 1.444 nan 8.290 nan 0.000 0.482 65 S N -1.126 114.644 115.700 0.117 0.000 2.625 65 S HA 0.931 5.401 4.470 0.000 0.000 0.271 65 S C -0.171 174.559 174.600 0.218 0.000 1.161 65 S CA -0.028 58.242 58.200 0.117 0.000 0.820 65 S CB 1.611 64.829 63.200 0.031 0.000 1.137 65 S HN 2.654 nan 8.310 nan 0.000 0.470 66 G N -0.248 108.622 108.800 0.116 0.000 2.617 66 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 66 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 66 G C -0.637 174.264 174.900 0.003 0.000 1.214 66 G CA -0.231 44.849 45.100 -0.034 0.000 0.796 66 G HN 1.809 nan 8.290 nan 0.000 0.654 67 S N -0.039 115.510 115.700 -0.252 0.000 2.533 67 S HA 0.898 5.368 4.470 0.000 0.000 0.271 67 S C 0.896 175.368 174.600 -0.213 0.000 1.143 67 S CA 1.412 59.585 58.200 -0.045 0.000 0.891 67 S CB 1.109 64.328 63.200 0.031 0.000 1.105 67 S HN 2.956 nan 8.310 nan 0.000 0.468 68 G N 3.115 111.908 108.800 -0.011 0.000 4.257 68 G HA2 -0.290 3.670 3.960 0.000 0.000 0.270 68 G HA3 -0.290 3.670 3.960 0.000 0.000 0.270 68 G C 0.882 175.779 174.900 -0.006 0.000 1.717 68 G CA 1.162 46.248 45.100 -0.023 0.000 1.170 68 G HN 1.825 nan 8.290 nan 0.000 0.642 69 T N -2.455 111.973 114.554 -0.211 0.000 3.010 69 T HA 0.378 4.728 4.350 0.000 0.000 0.252 69 T C 0.025 174.577 174.700 -0.245 0.000 0.963 69 T CA 1.080 63.133 62.100 -0.077 0.000 0.952 69 T CB 0.731 69.587 68.868 -0.021 0.000 1.182 69 T HN 0.405 nan 8.240 nan 0.000 0.495 70 D N 1.390 121.478 120.400 -0.520 0.000 2.280 70 D HA 0.618 5.258 4.640 0.000 0.000 0.236 70 D C -1.147 174.750 176.300 -0.673 0.000 1.082 70 D CA -0.270 53.504 54.000 -0.377 0.000 0.834 70 D CB 0.998 41.681 40.800 -0.195 0.000 1.100 70 D HN 0.282 nan 8.370 nan 0.000 0.486 71 F N 0.103 120.142 119.950 0.148 0.000 2.593 71 F HA 0.556 5.083 4.527 0.000 0.000 0.320 71 F C 0.495 176.484 175.800 0.315 0.000 1.060 71 F CA -0.684 57.460 58.000 0.240 0.000 0.940 71 F CB 2.246 41.427 39.000 0.302 0.000 1.268 71 F HN -0.087 nan 8.300 nan 0.000 0.475 72 T N 2.463 117.291 114.554 0.457 0.000 2.971 72 T HA 0.481 4.831 4.350 0.000 0.000 0.304 72 T C -1.800 172.791 174.700 -0.182 0.000 1.038 72 T CA -0.454 61.742 62.100 0.159 0.000 1.007 72 T CB 1.816 70.707 68.868 0.039 0.000 1.055 72 T HN 0.458 nan 8.240 nan 0.000 0.451 73 L N 3.248 124.055 121.223 -0.693 0.000 2.287 73 L HA 0.711 5.051 4.340 0.000 0.000 0.287 73 L C -0.509 176.052 176.870 -0.516 0.000 1.022 73 L CA 0.233 54.478 54.840 -0.992 0.000 0.814 73 L CB 1.204 42.157 42.059 -1.845 0.000 1.217 73 L HN 0.650 nan 8.230 nan 0.000 0.420 74 T N 6.542 120.897 114.554 -0.331 0.000 2.807 74 T HA 0.616 4.966 4.350 0.000 0.000 0.279 74 T C -0.243 174.306 174.700 -0.251 0.000 0.993 74 T CA -0.150 61.803 62.100 -0.246 0.000 0.970 74 T CB 0.942 69.709 68.868 -0.169 0.000 0.950 74 T HN 0.425 nan 8.240 nan 0.000 0.441 75 I N 2.517 122.911 120.570 -0.293 0.000 2.389 75 I HA 0.374 4.544 4.170 0.000 0.000 0.288 75 I C 0.189 176.127 176.117 -0.299 0.000 0.999 75 I CA -0.609 60.449 61.300 -0.403 0.000 1.129 75 I CB 1.659 39.377 38.000 -0.471 0.000 1.288 75 I HN 0.496 nan 8.210 nan 0.000 0.444 76 S N 4.678 120.203 115.700 -0.291 0.000 2.565 76 S HA 0.282 4.752 4.470 0.000 0.000 0.290 76 S C 0.502 174.987 174.600 -0.191 0.000 1.150 76 S CA -0.610 57.472 58.200 -0.196 0.000 1.058 76 S CB 1.121 64.230 63.200 -0.152 0.000 1.032 76 S HN 0.873 nan 8.310 nan 0.000 0.510 77 N N 0.873 119.494 118.700 -0.132 0.000 2.725 77 N HA -0.169 4.571 4.740 0.000 0.000 0.251 77 N C -0.558 174.880 175.510 -0.120 0.000 1.031 77 N CA -0.398 52.588 53.050 -0.106 0.000 0.720 77 N CB -0.893 37.538 38.487 -0.092 0.000 0.930 77 N HN 0.392 nan 8.380 nan 0.000 0.543 78 V N 1.262 121.100 119.914 -0.127 0.000 2.678 78 V HA -0.156 3.964 4.120 0.000 0.000 0.304 78 V C 0.777 176.836 176.094 -0.058 0.000 1.086 78 V CA 1.021 63.254 62.300 -0.112 0.000 1.246 78 V CB 0.930 32.709 31.823 -0.075 0.000 0.861 78 V HN 0.329 nan 8.190 nan 0.000 0.491 79 Q N 2.880 122.657 119.800 -0.037 0.000 2.248 79 Q HA 0.422 4.762 4.340 0.000 0.000 0.263 79 Q C 1.250 177.272 176.000 0.036 0.000 1.007 79 Q CA -0.530 55.274 55.803 0.001 0.000 0.877 79 Q CB 1.757 30.502 28.738 0.012 0.000 1.315 79 Q HN 0.728 nan 8.270 nan 0.000 0.454 80 S N 0.999 116.720 115.700 0.034 0.000 2.402 80 S HA -0.215 4.255 4.470 0.000 0.000 0.233 80 S C 1.345 175.986 174.600 0.069 0.000 1.030 80 S CA 1.853 60.079 58.200 0.044 0.000 1.003 80 S CB -0.021 63.197 63.200 0.029 0.000 0.813 80 S HN 0.663 nan 8.310 nan 0.000 0.477 81 E N 1.080 121.327 120.200 0.078 0.000 2.338 81 E HA -0.142 4.208 4.350 0.000 0.000 0.197 81 E C 0.382 177.077 176.600 0.158 0.000 1.007 81 E CA 1.049 57.509 56.400 0.101 0.000 0.849 81 E CB -0.242 29.518 29.700 0.099 0.000 0.774 81 E HN 0.355 nan 8.360 nan 0.000 0.506 82 D N 1.039 121.552 120.400 0.187 0.000 2.349 82 D HA 0.082 4.722 4.640 0.000 0.000 0.224 82 D C 0.301 176.786 176.300 0.308 0.000 1.029 82 D CA 0.264 54.452 54.000 0.313 0.000 0.879 82 D CB 0.090 41.026 40.800 0.226 0.000 0.906 82 D HN 0.227 nan 8.370 nan 0.000 0.528 83 L N 1.125 122.462 121.223 0.190 0.000 2.407 83 L HA 0.399 4.739 4.340 0.000 0.000 0.282 83 L C 0.520 177.472 176.870 0.136 0.000 1.110 83 L CA -0.178 54.765 54.840 0.172 0.000 0.863 83 L CB 0.222 42.351 42.059 0.116 0.000 1.207 83 L HN -0.071 nan 8.230 nan 0.000 0.454 84 A N 3.543 126.448 122.820 0.141 0.000 2.552 84 A HA 0.517 4.837 4.320 0.000 0.000 0.308 84 A C -1.521 176.005 177.584 -0.097 0.000 1.114 84 A CA -0.647 51.377 52.037 -0.022 0.000 0.610 84 A CB 1.027 19.937 19.000 -0.150 0.000 1.402 84 A HN 0.515 nan 8.150 nan 0.000 0.563 85 E N -0.518 119.529 120.200 -0.254 0.000 2.191 85 E HA 0.636 4.986 4.350 0.000 0.000 0.274 85 E C -1.981 174.316 176.600 -0.505 0.000 0.948 85 E CA -0.348 55.879 56.400 -0.289 0.000 0.802 85 E CB 1.099 30.632 29.700 -0.277 0.000 1.137 85 E HN 0.450 nan 8.360 nan 0.000 0.397 86 Y N 2.589 122.786 120.300 -0.170 0.000 2.376 86 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 86 Y C -0.868 175.022 175.900 -0.016 0.000 0.965 86 Y CA -0.699 57.440 58.100 0.066 0.000 1.078 86 Y CB 1.149 39.727 38.460 0.196 0.000 1.193 86 Y HN 0.376 nan 8.280 nan 0.000 0.452 87 F N 2.093 122.316 119.950 0.456 0.000 2.532 87 F HA 0.628 5.155 4.527 0.000 0.000 0.321 87 F C 0.041 175.973 175.800 0.221 0.000 1.089 87 F CA -1.235 56.964 58.000 0.332 0.000 0.926 87 F CB 1.236 40.398 39.000 0.270 0.000 1.168 87 F HN 0.558 nan 8.300 nan 0.000 0.459 88 c N 1.485 120.088 118.600 0.006 0.000 2.358 88 c HA 0.858 5.428 4.570 0.000 0.000 0.354 88 c C -0.620 173.383 174.090 -0.146 0.000 1.183 88 c CA -0.561 55.396 56.329 -0.620 0.000 2.150 88 c CB 1.400 43.169 42.510 -1.236 0.000 2.361 88 c HN 0.916 nan 8.230 nan 0.000 0.535 89 Q N 1.237 120.893 119.800 -0.240 0.000 2.320 89 Q HA 0.451 4.791 4.340 0.000 0.000 0.272 89 Q C -1.644 174.231 176.000 -0.207 0.000 1.023 89 Q CA -0.108 55.550 55.803 -0.242 0.000 0.855 89 Q CB 2.192 30.757 28.738 -0.287 0.000 1.367 89 Q HN 0.951 nan 8.270 nan 0.000 0.406 90 Q N 2.097 121.764 119.800 -0.222 0.000 2.257 90 Q HA 0.353 4.693 4.340 0.000 0.000 0.255 90 Q C -1.072 174.882 176.000 -0.077 0.000 0.920 90 Q CA -0.267 55.420 55.803 -0.192 0.000 0.927 90 Q CB 0.612 29.246 28.738 -0.173 0.000 1.229 90 Q HN 0.666 nan 8.270 nan 0.000 0.433 91 Y N 0.233 120.446 120.300 -0.146 0.000 2.698 91 Y HA 0.490 5.040 4.550 0.000 0.000 0.261 91 Y C 0.996 176.842 175.900 -0.090 0.000 1.104 91 Y CA -0.437 57.606 58.100 -0.094 0.000 1.145 91 Y CB 0.274 38.702 38.460 -0.053 0.000 1.191 91 Y HN 0.661 nan 8.280 nan 0.000 0.564 92 S N 1.145 116.702 115.700 -0.238 0.000 2.362 92 S HA 0.083 4.554 4.470 0.000 0.000 0.221 92 S C 0.760 175.254 174.600 -0.176 0.000 1.032 92 S CA 0.964 59.025 58.200 -0.231 0.000 0.973 92 S CB -0.294 62.787 63.200 -0.198 0.000 0.849 92 S HN 0.624 nan 8.310 nan 0.000 0.465 93 S N -0.599 115.026 115.700 -0.125 0.000 2.556 93 S HA 0.588 5.058 4.470 0.000 0.000 0.271 93 S C -0.791 173.826 174.600 0.028 0.000 1.135 93 S CA -0.938 57.176 58.200 -0.143 0.000 0.858 93 S CB 0.561 63.705 63.200 -0.094 0.000 1.114 93 S HN 0.304 nan 8.310 nan 0.000 0.468 94 F N 2.607 122.548 119.950 -0.015 0.000 2.471 94 F HA 0.363 4.890 4.527 0.000 0.000 0.353 94 F C -1.288 174.505 175.800 -0.011 0.000 1.113 94 F CA -1.459 56.534 58.000 -0.011 0.000 1.262 94 F CB 0.666 39.663 39.000 -0.005 0.000 1.146 94 F HN 0.433 nan 8.300 nan 0.000 0.578 95 P HA 0.215 nan 4.420 nan 0.000 0.279 95 P C -0.807 176.578 177.300 0.142 0.000 1.239 95 P CA -0.354 62.829 63.100 0.139 0.000 0.789 95 P CB 1.189 32.913 31.700 0.041 0.000 0.933 96 L N 2.536 123.857 121.223 0.162 0.000 2.485 96 L HA 0.215 4.555 4.340 0.000 0.000 0.275 96 L C 1.105 177.949 176.870 -0.045 0.000 1.207 96 L CA 0.418 55.294 54.840 0.059 0.000 0.855 96 L CB 0.001 42.088 42.059 0.046 0.000 1.114 96 L HN 0.556 nan 8.230 nan 0.000 0.485 97 T N -0.914 113.557 114.554 -0.138 0.000 2.906 97 T HA 0.689 5.039 4.350 0.000 0.000 0.295 97 T C -0.654 173.906 174.700 -0.234 0.000 1.061 97 T CA -0.742 61.309 62.100 -0.082 0.000 1.000 97 T CB 1.664 70.534 68.868 0.004 0.000 1.103 97 T HN 0.142 nan 8.240 nan 0.000 0.486 98 F N 0.086 120.037 119.950 0.001 0.000 2.541 98 F HA 0.733 5.261 4.527 0.000 0.000 0.331 98 F C 1.172 177.005 175.800 0.054 0.000 1.057 98 F CA -0.684 57.325 58.000 0.014 0.000 0.975 98 F CB 1.557 40.531 39.000 -0.042 0.000 1.246 98 F HN 0.988 nan 8.300 nan 0.000 0.484 99 G N -0.214 108.772 108.800 0.309 0.000 2.562 99 G HA2 0.440 4.400 3.960 0.000 0.000 0.275 99 G HA3 0.440 4.400 3.960 0.000 0.000 0.275 99 G C 0.433 175.532 174.900 0.332 0.000 1.196 99 G CA -0.215 45.024 45.100 0.231 0.000 0.908 99 G HN 0.884 nan 8.290 nan 0.000 0.524 100 A N -0.704 122.247 122.820 0.218 0.000 2.206 100 A HA 0.522 4.843 4.320 0.000 0.000 0.211 100 A C 1.472 179.149 177.584 0.155 0.000 1.158 100 A CA 1.320 53.479 52.037 0.203 0.000 0.761 100 A CB -0.939 18.121 19.000 0.099 0.000 0.801 100 A HN 2.550 nan 8.150 nan 0.000 0.473 101 G N -2.214 106.593 108.800 0.012 0.000 2.719 101 G HA2 0.093 4.053 3.960 0.000 0.000 0.686 101 G HA3 0.093 4.053 3.960 0.000 0.000 0.686 101 G C -0.495 174.199 174.900 -0.343 0.000 1.201 101 G CA -0.326 44.421 45.100 -0.588 0.000 0.768 101 G HN 0.687 nan 8.290 nan 0.000 0.629 102 T N 1.690 116.066 114.554 -0.297 0.000 2.881 102 T HA 0.549 4.899 4.350 0.000 0.000 0.291 102 T C 0.075 174.698 174.700 -0.127 0.000 0.990 102 T CA -0.568 61.440 62.100 -0.153 0.000 0.976 102 T CB 1.679 70.565 68.868 0.030 0.000 0.970 102 T HN 0.767 nan 8.240 nan 0.000 0.438 103 K N 3.055 123.311 120.400 -0.241 0.000 2.201 103 K HA 0.551 4.871 4.320 0.000 0.000 0.278 103 K C -1.018 175.652 176.600 0.116 0.000 1.027 103 K CA -0.659 55.567 56.287 -0.100 0.000 0.909 103 K CB 0.434 32.781 32.500 -0.256 0.000 1.062 103 K HN 0.273 nan 8.250 nan 0.000 0.465 104 L N 4.907 126.249 121.223 0.199 0.000 2.257 104 L HA 0.342 4.683 4.340 0.000 0.000 0.290 104 L C -0.832 176.173 176.870 0.224 0.000 1.044 104 L CA 0.085 55.056 54.840 0.218 0.000 0.810 104 L CB 0.936 43.152 42.059 0.261 0.000 1.193 104 L HN 0.794 nan 8.230 nan 0.000 0.425 105 E N 3.515 123.858 120.200 0.239 0.000 2.312 105 E HA 0.587 4.937 4.350 0.000 0.000 0.267 105 E C -1.146 175.577 176.600 0.204 0.000 0.894 105 E CA -0.834 55.716 56.400 0.249 0.000 0.773 105 E CB 1.258 31.179 29.700 0.368 0.000 1.241 105 E HN 0.291 nan 8.360 nan 0.000 0.432 106 L N 1.903 123.219 121.223 0.156 0.000 2.410 106 L HA 0.223 4.563 4.340 0.000 0.000 0.273 106 L C 0.624 177.555 176.870 0.100 0.000 1.152 106 L CA -0.346 54.549 54.840 0.092 0.000 0.855 106 L CB 0.439 42.511 42.059 0.021 0.000 1.129 106 L HN 0.566 nan 8.230 nan 0.000 0.463 107 K N 3.639 124.075 120.400 0.060 0.000 2.237 107 K HA 0.435 4.755 4.320 0.000 0.000 0.270 107 K C -0.375 176.116 176.600 -0.182 0.000 1.015 107 K CA -0.414 55.891 56.287 0.030 0.000 0.949 107 K CB 0.787 33.320 32.500 0.055 0.000 0.976 107 K HN 0.686 nan 8.250 nan 0.000 0.472 108 R N 0.947 121.195 120.500 -0.421 0.000 2.728 108 R HA 0.494 4.834 4.340 0.000 0.000 0.274 108 R C -1.807 174.259 176.300 -0.390 0.000 1.030 108 R CA -0.800 55.027 56.100 -0.454 0.000 0.876 108 R CB 0.400 30.345 30.300 -0.593 0.000 1.259 108 R HN 0.484 nan 8.270 nan 0.000 0.468 109 A N 1.110 123.810 122.820 -0.200 0.000 2.440 109 A HA 0.326 4.646 4.320 0.000 0.000 0.251 109 A C -0.665 176.948 177.584 0.049 0.000 1.089 109 A CA -0.222 51.788 52.037 -0.045 0.000 0.779 109 A CB -0.185 18.806 19.000 -0.015 0.000 1.022 109 A HN 0.654 nan 8.150 nan 0.000 0.492 110 D N 0.687 121.202 120.400 0.193 0.000 2.506 110 D HA 0.377 5.017 4.640 0.000 0.000 0.234 110 D C 0.189 176.646 176.300 0.261 0.000 1.143 110 D CA 1.688 55.885 54.000 0.328 0.000 0.871 110 D CB 0.614 41.559 40.800 0.241 0.000 1.190 110 D HN 0.759 nan 8.370 nan 0.000 0.459 111 A N 1.112 124.142 122.820 0.350 0.000 2.398 111 A HA 0.686 5.006 4.320 0.000 0.000 0.301 111 A C -0.407 177.335 177.584 0.263 0.000 1.041 111 A CA -0.685 51.502 52.037 0.250 0.000 0.711 111 A CB 1.462 20.581 19.000 0.198 0.000 1.240 111 A HN 0.561 nan 8.150 nan 0.000 0.420 112 A N 3.904 126.835 122.820 0.185 0.000 2.425 112 A HA 0.690 5.011 4.320 0.000 0.000 0.249 112 A C -2.188 175.442 177.584 0.077 0.000 1.084 112 A CA -1.196 50.919 52.037 0.130 0.000 0.781 112 A CB -0.304 18.761 19.000 0.107 0.000 1.019 112 A HN 0.607 nan 8.150 nan 0.000 0.490 113 P HA 0.201 nan 4.420 nan 0.000 0.278 113 P C -0.518 176.816 177.300 0.057 0.000 1.238 113 P CA 0.006 63.142 63.100 0.061 0.000 0.794 113 P CB 0.810 32.425 31.700 -0.142 0.000 0.955 114 T N 2.158 116.772 114.554 0.100 0.000 2.733 114 T HA 0.292 4.642 4.350 0.000 0.000 0.294 114 T C 0.114 174.868 174.700 0.091 0.000 0.956 114 T CA -0.265 61.883 62.100 0.079 0.000 0.987 114 T CB 0.233 69.152 68.868 0.085 0.000 0.920 114 T HN 0.095 nan 8.240 nan 0.000 0.470 115 V N 3.771 123.715 119.914 0.050 0.000 2.427 115 V HA 0.570 4.691 4.120 0.000 0.000 0.286 115 V C 0.117 176.225 176.094 0.023 0.000 1.034 115 V CA -0.651 61.674 62.300 0.041 0.000 0.893 115 V CB 1.654 33.464 31.823 -0.022 0.000 0.982 115 V HN 0.906 nan 8.190 nan 0.000 0.452 116 S N 4.895 120.626 115.700 0.053 0.000 2.536 116 S HA 0.728 5.198 4.470 0.000 0.000 0.287 116 S C -0.651 173.798 174.600 -0.252 0.000 1.101 116 S CA -0.450 57.683 58.200 -0.112 0.000 0.950 116 S CB 2.045 65.250 63.200 0.009 0.000 1.056 116 S HN 0.694 nan 8.310 nan 0.000 0.481 117 I N 2.450 122.725 120.570 -0.490 0.000 2.646 117 I HA 0.704 4.874 4.170 0.000 0.000 0.299 117 I C -1.945 173.761 176.117 -0.685 0.000 1.036 117 I CA -1.059 60.055 61.300 -0.309 0.000 1.074 117 I CB 1.111 39.116 38.000 0.008 0.000 1.258 117 I HN 0.571 nan 8.210 nan 0.000 0.430 118 F N 6.802 126.695 119.950 -0.095 0.000 2.565 118 F HA 0.604 5.131 4.527 0.000 0.000 0.313 118 F C -2.345 173.301 175.800 -0.258 0.000 1.091 118 F CA -2.032 55.840 58.000 -0.214 0.000 0.915 118 F CB 1.660 40.523 39.000 -0.228 0.000 1.208 118 F HN 0.226 nan 8.300 nan 0.000 0.453 119 P HA 0.289 nan 4.420 nan 0.000 0.281 119 P C -2.772 174.391 177.300 -0.227 0.000 1.264 119 P CA -1.839 61.042 63.100 -0.366 0.000 0.824 119 P CB 0.760 32.106 31.700 -0.589 0.000 1.092 120 P HA 0.018 nan 4.420 nan 0.000 0.269 120 P C 0.232 177.405 177.300 -0.213 0.000 1.209 120 P CA 0.238 63.142 63.100 -0.327 0.000 0.776 120 P CB 0.218 31.584 31.700 -0.555 0.000 0.876 121 S N 0.932 116.540 115.700 -0.153 0.000 2.603 121 S HA 0.127 4.597 4.470 0.000 0.000 0.268 121 S C 1.426 175.978 174.600 -0.080 0.000 1.317 121 S CA -0.382 57.758 58.200 -0.100 0.000 1.012 121 S CB 0.377 63.527 63.200 -0.083 0.000 0.926 121 S HN 0.373 nan 8.310 nan 0.000 0.539 122 S N 1.448 117.118 115.700 -0.050 0.000 2.383 122 S HA -0.135 4.335 4.470 0.000 0.000 0.229 122 S C 1.724 176.304 174.600 -0.033 0.000 1.030 122 S CA 1.753 59.935 58.200 -0.030 0.000 1.002 122 S CB -0.609 62.581 63.200 -0.017 0.000 0.829 122 S HN 0.836 nan 8.310 nan 0.000 0.467 123 E N 1.311 121.488 120.200 -0.039 0.000 2.038 123 E HA -0.197 4.153 4.350 0.000 0.000 0.195 123 E C 2.175 178.749 176.600 -0.044 0.000 1.000 123 E CA 1.274 57.652 56.400 -0.037 0.000 0.803 123 E CB -0.275 29.402 29.700 -0.038 0.000 0.750 123 E HN 0.564 nan 8.360 nan 0.000 0.448 124 Q N 0.185 119.948 119.800 -0.062 0.000 2.119 124 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 124 Q C 2.116 178.077 176.000 -0.065 0.000 0.972 124 Q CA 0.973 56.734 55.803 -0.071 0.000 0.847 124 Q CB -0.064 28.614 28.738 -0.100 0.000 0.903 124 Q HN 0.289 nan 8.270 nan 0.000 0.433 125 L N -0.006 121.177 121.223 -0.067 0.000 2.079 125 L HA -0.188 4.152 4.340 0.000 0.000 0.210 125 L C 2.410 179.270 176.870 -0.017 0.000 1.081 125 L CA 1.516 56.332 54.840 -0.041 0.000 0.752 125 L CB -0.556 41.492 42.059 -0.019 0.000 0.896 125 L HN 0.254 nan 8.230 nan 0.000 0.433 126 T N -1.449 113.094 114.554 -0.018 0.000 2.881 126 T HA -0.136 4.214 4.350 0.000 0.000 0.270 126 T C 1.784 176.477 174.700 -0.012 0.000 1.068 126 T CA 1.367 63.461 62.100 -0.011 0.000 1.131 126 T CB -0.069 68.792 68.868 -0.012 0.000 0.871 126 T HN 0.191 nan 8.240 nan 0.000 0.479 127 S N -0.090 115.598 115.700 -0.020 0.000 2.671 127 S HA 0.382 4.852 4.470 0.000 0.000 0.220 127 S C 1.590 176.179 174.600 -0.018 0.000 0.951 127 S CA 0.333 58.522 58.200 -0.019 0.000 0.932 127 S CB -0.092 63.093 63.200 -0.025 0.000 0.777 127 S HN 0.728 nan 8.310 nan 0.000 0.508 128 G N 0.888 109.680 108.800 -0.014 0.000 2.148 128 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 128 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 128 G C 0.216 175.107 174.900 -0.014 0.000 0.981 128 G CA -0.086 45.010 45.100 -0.007 0.000 0.670 128 G HN 0.824 nan 8.290 nan 0.000 0.528 129 G N -1.503 107.276 108.800 -0.035 0.000 2.600 129 G HA2 0.951 4.911 3.960 0.000 0.000 0.303 129 G HA3 0.951 4.911 3.960 0.000 0.000 0.303 129 G C -0.515 174.322 174.900 -0.105 0.000 1.253 129 G CA -0.128 44.938 45.100 -0.056 0.000 0.974 129 G HN 1.753 nan 8.290 nan 0.000 0.483 130 A N 0.248 122.980 122.820 -0.147 0.000 2.604 130 A HA 0.661 4.981 4.320 0.000 0.000 0.285 130 A C -0.470 176.938 177.584 -0.293 0.000 1.095 130 A CA -0.409 51.450 52.037 -0.297 0.000 0.842 130 A CB 0.895 19.652 19.000 -0.406 0.000 1.385 130 A HN 0.781 nan 8.150 nan 0.000 0.404 131 S N 1.003 116.538 115.700 -0.276 0.000 2.437 131 S HA 0.590 5.060 4.470 0.000 0.000 0.305 131 S C -0.026 174.418 174.600 -0.260 0.000 1.109 131 S CA -0.501 57.554 58.200 -0.242 0.000 1.099 131 S CB 1.437 64.533 63.200 -0.174 0.000 1.004 131 S HN 0.680 nan 8.310 nan 0.000 0.475 132 V N 4.050 123.797 119.914 -0.280 0.000 2.394 132 V HA 0.484 4.604 4.120 0.000 0.000 0.282 132 V C -0.127 175.943 176.094 -0.041 0.000 1.031 132 V CA -0.632 61.583 62.300 -0.141 0.000 0.881 132 V CB 1.333 33.084 31.823 -0.121 0.000 0.982 132 V HN 0.646 nan 8.190 nan 0.000 0.451 133 V N 3.686 123.689 119.914 0.149 0.000 2.581 133 V HA 0.509 4.629 4.120 0.000 0.000 0.303 133 V C -0.297 175.972 176.094 0.292 0.000 1.041 133 V CA -0.491 61.905 62.300 0.161 0.000 0.907 133 V CB 1.950 33.677 31.823 -0.161 0.000 0.994 133 V HN 1.012 nan 8.190 nan 0.000 0.442 134 c N 5.695 124.441 118.600 0.244 0.000 2.431 134 c HA 0.750 5.320 4.570 0.000 0.000 0.321 134 c C -1.091 173.079 174.090 0.133 0.000 1.202 134 c CA -0.606 55.792 56.329 0.115 0.000 1.398 134 c CB 0.121 42.605 42.510 -0.043 0.000 2.047 134 c HN 0.658 nan 8.230 nan 0.000 0.465 135 F N 5.888 125.971 119.950 0.222 0.000 2.436 135 F HA 0.684 5.211 4.527 0.000 0.000 0.340 135 F C -0.143 175.722 175.800 0.107 0.000 1.113 135 F CA -1.179 56.922 58.000 0.169 0.000 1.022 135 F CB 1.500 40.638 39.000 0.230 0.000 1.128 135 F HN 0.268 nan 8.300 nan 0.000 0.466 136 L N 4.928 126.334 121.223 0.305 0.000 2.366 136 L HA 0.404 4.744 4.340 0.000 0.000 0.266 136 L C -0.481 176.600 176.870 0.351 0.000 1.010 136 L CA -0.413 54.554 54.840 0.212 0.000 0.879 136 L CB 0.346 42.440 42.059 0.059 0.000 1.228 136 L HN 0.389 nan 8.230 nan 0.000 0.439 137 N N 2.842 121.703 118.700 0.268 0.000 2.456 137 N HA 0.360 5.100 4.740 0.000 0.000 0.296 137 N C -0.180 175.438 175.510 0.180 0.000 1.102 137 N CA -0.571 52.597 53.050 0.196 0.000 0.924 137 N CB 1.225 39.764 38.487 0.087 0.000 1.186 137 N HN 0.385 nan 8.380 nan 0.000 0.492 138 N N 0.596 119.319 118.700 0.038 0.000 2.667 138 N HA -0.208 4.532 4.740 0.000 0.000 0.263 138 N C -0.934 174.610 175.510 0.056 0.000 1.038 138 N CA 0.719 53.756 53.050 -0.022 0.000 0.749 138 N CB -1.404 37.086 38.487 0.006 0.000 0.892 138 N HN 0.458 nan 8.380 nan 0.000 0.546 139 F N -1.149 118.840 119.950 0.065 0.000 2.594 139 F HA 0.850 5.377 4.527 0.000 0.000 0.335 139 F C -0.340 175.607 175.800 0.245 0.000 1.058 139 F CA -1.358 56.655 58.000 0.021 0.000 0.981 139 F CB 1.170 39.995 39.000 -0.291 0.000 1.289 139 F HN 0.038 nan 8.300 nan 0.000 0.490 140 Y N 1.372 121.910 120.300 0.396 0.000 2.465 140 Y HA 0.407 4.957 4.550 0.000 0.000 0.323 140 Y C -2.969 173.234 175.900 0.506 0.000 1.191 140 Y CA -2.207 56.141 58.100 0.414 0.000 1.082 140 Y CB 2.051 40.653 38.460 0.236 0.000 1.334 140 Y HN 0.542 nan 8.280 nan 0.000 0.449 141 P HA 0.058 nan 4.420 nan 0.000 0.275 141 P C -0.222 176.976 177.300 -0.171 0.000 1.270 141 P CA 0.094 62.725 63.100 -0.782 0.000 0.791 141 P CB 1.033 32.409 31.700 -0.539 0.000 1.089 142 K N -0.564 119.490 120.400 -0.577 0.000 2.148 142 K HA -0.058 4.262 4.320 0.000 0.000 0.204 142 K C 0.185 176.748 176.600 -0.062 0.000 1.050 142 K CA 0.966 56.903 56.287 -0.584 0.000 0.942 142 K CB -0.573 31.067 32.500 -1.434 0.000 0.724 142 K HN 0.232 nan 8.250 nan 0.000 0.446 143 D N 1.547 121.852 120.400 -0.159 0.000 2.434 143 D HA 0.147 4.787 4.640 0.000 0.000 0.252 143 D C -0.361 175.964 176.300 0.042 0.000 1.185 143 D CA 0.612 54.558 54.000 -0.090 0.000 0.886 143 D CB 0.868 41.581 40.800 -0.145 0.000 1.148 143 D HN 0.304 nan 8.370 nan 0.000 0.483 144 I N 1.880 122.469 120.570 0.033 0.000 3.004 144 I HA 0.250 4.421 4.170 0.000 0.000 0.305 144 I C -1.629 174.500 176.117 0.020 0.000 1.312 144 I CA -0.753 60.539 61.300 -0.012 0.000 0.992 144 I CB 2.431 40.243 38.000 -0.312 0.000 1.282 144 I HN 0.160 nan 8.210 nan 0.000 0.449 145 N N 5.123 123.815 118.700 -0.013 0.000 2.295 145 N HA 0.481 5.222 4.740 0.000 0.000 0.293 145 N C -2.242 173.252 175.510 -0.026 0.000 1.040 145 N CA -0.286 52.773 53.050 0.016 0.000 0.840 145 N CB 2.789 41.280 38.487 0.007 0.000 1.468 145 N HN 0.434 nan 8.380 nan 0.000 0.478 146 V N 2.967 122.878 119.914 -0.006 0.000 2.680 146 V HA 0.591 4.712 4.120 0.000 0.000 0.309 146 V C -0.988 175.062 176.094 -0.074 0.000 1.052 146 V CA -0.469 61.778 62.300 -0.088 0.000 0.908 146 V CB 1.546 33.297 31.823 -0.120 0.000 1.001 146 V HN 0.630 nan 8.190 nan 0.000 0.431 147 K N 5.038 125.343 120.400 -0.159 0.000 2.378 147 K HA 0.462 4.782 4.320 0.000 0.000 0.252 147 K C -1.872 174.609 176.600 -0.199 0.000 0.931 147 K CA -0.394 55.840 56.287 -0.088 0.000 0.794 147 K CB 2.365 34.839 32.500 -0.044 0.000 1.181 147 K HN 0.662 nan 8.250 nan 0.000 0.425 148 W N 2.302 123.605 121.300 0.005 0.000 2.520 148 W HA 0.391 5.051 4.660 0.000 0.000 0.323 148 W C -0.111 176.390 176.519 -0.030 0.000 1.062 148 W CA -0.486 56.861 57.345 0.004 0.000 1.215 148 W CB 1.378 30.854 29.460 0.026 0.000 1.340 148 W HN 0.125 nan 8.180 nan 0.000 0.516 149 K N 4.363 124.878 120.400 0.192 0.000 2.482 149 K HA 0.557 4.878 4.320 0.000 0.000 0.251 149 K C -1.173 175.391 176.600 -0.061 0.000 0.936 149 K CA -0.930 55.377 56.287 0.033 0.000 0.791 149 K CB 2.446 34.929 32.500 -0.029 0.000 1.213 149 K HN 0.384 nan 8.250 nan 0.000 0.428 150 I N 2.467 122.919 120.570 -0.196 0.000 2.382 150 I HA 0.093 4.263 4.170 0.000 0.000 0.286 150 I C -0.467 175.409 176.117 -0.401 0.000 1.002 150 I CA -0.438 60.582 61.300 -0.467 0.000 1.135 150 I CB 1.373 39.026 38.000 -0.577 0.000 1.288 150 I HN 0.650 nan 8.210 nan 0.000 0.448 151 D N 5.500 125.669 120.400 -0.386 0.000 2.708 151 D HA -0.200 4.440 4.640 0.000 0.000 0.236 151 D C 1.138 177.345 176.300 -0.156 0.000 1.146 151 D CA 1.737 55.600 54.000 -0.229 0.000 0.662 151 D CB -0.827 39.871 40.800 -0.170 0.000 1.059 151 D HN 1.135 nan 8.370 nan 0.000 0.428 152 G N -1.814 106.900 108.800 -0.144 0.000 2.253 152 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 152 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 152 G C 0.443 175.294 174.900 -0.083 0.000 0.998 152 G CA 0.461 45.504 45.100 -0.096 0.000 0.621 152 G HN 0.596 nan 8.290 nan 0.000 0.524 153 S N 0.565 116.203 115.700 -0.103 0.000 2.489 153 S HA 0.527 4.997 4.470 0.000 0.000 0.291 153 S C 0.051 174.614 174.600 -0.061 0.000 1.151 153 S CA -0.401 57.753 58.200 -0.078 0.000 1.082 153 S CB 2.072 65.219 63.200 -0.088 0.000 1.019 153 S HN 0.546 nan 8.310 nan 0.000 0.492 154 E N 1.530 121.715 120.200 -0.026 0.000 2.392 154 E HA 0.186 4.536 4.350 0.000 0.000 0.264 154 E C -0.138 176.472 176.600 0.017 0.000 1.024 154 E CA -0.336 56.070 56.400 0.010 0.000 0.903 154 E CB 0.530 30.241 29.700 0.019 0.000 0.963 154 E HN 0.397 nan 8.360 nan 0.000 0.432 155 R N 2.814 123.353 120.500 0.065 0.000 2.534 155 R HA 0.179 4.519 4.340 0.000 0.000 0.301 155 R C -0.160 176.195 176.300 0.092 0.000 0.961 155 R CA -0.061 56.071 56.100 0.053 0.000 0.871 155 R CB 1.180 31.500 30.300 0.035 0.000 1.170 155 R HN 0.672 nan 8.270 nan 0.000 0.446 156 Q N 1.680 121.515 119.800 0.059 0.000 2.369 156 Q HA 0.246 4.587 4.340 0.000 0.000 0.254 156 Q C -0.419 175.609 176.000 0.047 0.000 0.858 156 Q CA -0.011 55.835 55.803 0.072 0.000 0.961 156 Q CB 0.766 29.544 28.738 0.066 0.000 1.119 156 Q HN 0.643 nan 8.270 nan 0.000 0.538 157 N N 0.122 118.836 118.700 0.024 0.000 2.514 157 N HA 0.285 5.026 4.740 0.000 0.000 0.277 157 N C 0.340 175.843 175.510 -0.012 0.000 1.126 157 N CA 0.460 53.518 53.050 0.013 0.000 0.978 157 N CB 1.036 39.530 38.487 0.013 0.000 1.106 157 N HN 0.292 nan 8.380 nan 0.000 0.461 158 G N 0.383 109.173 108.800 -0.018 0.000 2.157 158 G HA2 -0.240 3.720 3.960 0.000 0.000 0.239 158 G HA3 -0.240 3.720 3.960 0.000 0.000 0.239 158 G C -0.158 174.688 174.900 -0.091 0.000 0.982 158 G CA -0.395 44.674 45.100 -0.052 0.000 0.650 158 G HN 0.439 nan 8.290 nan 0.000 0.527 159 V N 1.068 120.951 119.914 -0.052 0.000 2.439 159 V HA 0.776 4.896 4.120 0.000 0.000 0.282 159 V C -0.009 176.094 176.094 0.016 0.000 1.039 159 V CA -0.732 61.543 62.300 -0.043 0.000 0.913 159 V CB 1.664 33.522 31.823 0.059 0.000 0.983 159 V HN 0.255 nan 8.190 nan 0.000 0.460 160 L N 5.239 126.466 121.223 0.005 0.000 2.409 160 L HA 0.552 4.892 4.340 0.000 0.000 0.272 160 L C -0.337 176.522 176.870 -0.017 0.000 0.980 160 L CA -0.102 54.746 54.840 0.015 0.000 0.826 160 L CB 1.917 43.975 42.059 -0.002 0.000 1.268 160 L HN 0.691 nan 8.230 nan 0.000 0.407 161 N N 1.248 119.899 118.700 -0.081 0.000 2.384 161 N HA 0.759 5.500 4.740 0.000 0.000 0.301 161 N C -1.307 173.874 175.510 -0.547 0.000 1.133 161 N CA -0.644 52.172 53.050 -0.390 0.000 0.853 161 N CB 2.053 40.151 38.487 -0.648 0.000 1.241 161 N HN 0.440 nan 8.380 nan 0.000 0.502 162 S N 0.742 116.013 115.700 -0.715 0.000 2.575 162 S HA 0.480 4.950 4.470 0.000 0.000 0.278 162 S C -1.896 172.455 174.600 -0.414 0.000 1.139 162 S CA -0.675 57.307 58.200 -0.364 0.000 0.954 162 S CB 0.675 63.824 63.200 -0.085 0.000 1.054 162 S HN 0.480 nan 8.310 nan 0.000 0.483 163 W N 3.253 124.628 121.300 0.127 0.000 2.666 163 W HA 0.377 5.037 4.660 0.000 0.000 0.334 163 W C 0.495 177.084 176.519 0.117 0.000 1.051 163 W CA -0.815 56.613 57.345 0.139 0.000 1.224 163 W CB 1.693 31.234 29.460 0.135 0.000 1.405 163 W HN 0.759 nan 8.180 nan 0.000 0.513 164 T N -1.308 113.427 114.554 0.302 0.000 2.847 164 T HA 0.275 4.625 4.350 0.000 0.000 0.279 164 T C -0.039 174.809 174.700 0.247 0.000 0.984 164 T CA -0.585 61.631 62.100 0.194 0.000 0.988 164 T CB 1.747 70.664 68.868 0.082 0.000 1.040 164 T HN 0.189 nan 8.240 nan 0.000 0.528 165 D N 0.416 120.916 120.400 0.167 0.000 2.348 165 D HA 0.156 4.796 4.640 0.000 0.000 0.249 165 D C 0.265 176.575 176.300 0.017 0.000 1.110 165 D CA -0.391 53.719 54.000 0.184 0.000 0.967 165 D CB 0.773 41.653 40.800 0.134 0.000 1.139 165 D HN 0.717 nan 8.370 nan 0.000 0.466 166 Q N 0.970 120.712 119.800 -0.097 0.000 2.308 166 Q HA -0.100 4.241 4.340 0.000 0.000 0.313 166 Q C -0.597 175.230 176.000 -0.289 0.000 1.075 166 Q CA 0.295 55.756 55.803 -0.570 0.000 0.995 166 Q CB 0.355 28.858 28.738 -0.392 0.000 1.107 166 Q HN 0.300 nan 8.270 nan 0.000 0.380 167 D N 1.400 121.608 120.400 -0.321 0.000 2.424 167 D HA -0.031 4.609 4.640 0.000 0.000 0.244 167 D C 0.830 177.049 176.300 -0.135 0.000 1.134 167 D CA 0.582 54.475 54.000 -0.179 0.000 0.881 167 D CB 0.875 41.574 40.800 -0.168 0.000 1.191 167 D HN 0.600 nan 8.370 nan 0.000 0.445 168 S N 2.835 118.485 115.700 -0.084 0.000 2.481 168 S HA -0.087 4.383 4.470 0.000 0.000 0.231 168 S C 1.339 175.904 174.600 -0.058 0.000 0.996 168 S CA 0.574 58.739 58.200 -0.058 0.000 0.942 168 S CB 0.014 63.193 63.200 -0.035 0.000 0.768 168 S HN 0.489 nan 8.310 nan 0.000 0.520 169 K N 1.131 121.492 120.400 -0.066 0.000 2.141 169 K HA 0.055 4.375 4.320 0.000 0.000 0.202 169 K C 0.932 177.491 176.600 -0.069 0.000 1.045 169 K CA 1.201 57.454 56.287 -0.058 0.000 0.971 169 K CB 0.012 32.482 32.500 -0.050 0.000 0.795 169 K HN 0.551 nan 8.250 nan 0.000 0.459 170 D N -1.275 119.072 120.400 -0.088 0.000 2.469 170 D HA 0.089 4.729 4.640 0.000 0.000 0.215 170 D C -0.150 176.071 176.300 -0.133 0.000 1.154 170 D CA -0.114 53.829 54.000 -0.095 0.000 0.832 170 D CB 0.667 41.420 40.800 -0.078 0.000 1.008 170 D HN -0.149 nan 8.370 nan 0.000 0.506 171 S N -0.624 114.982 115.700 -0.158 0.000 3.445 171 S HA -0.193 4.277 4.470 0.000 0.000 0.319 171 S C 0.626 175.077 174.600 -0.247 0.000 1.209 171 S CA 1.184 59.261 58.200 -0.205 0.000 0.934 171 S CB -2.361 60.728 63.200 -0.184 0.000 0.999 171 S HN 0.855 nan 8.310 nan 0.000 0.582 172 T N -1.453 112.952 114.554 -0.248 0.000 2.897 172 T HA 0.749 5.099 4.350 0.000 0.000 0.278 172 T C -0.318 174.076 174.700 -0.509 0.000 0.981 172 T CA -0.573 61.401 62.100 -0.209 0.000 0.973 172 T CB 1.013 69.809 68.868 -0.121 0.000 1.092 172 T HN 0.170 nan 8.240 nan 0.000 0.543 173 Y N -0.942 119.114 120.300 -0.407 0.000 2.562 173 Y HA 0.669 5.219 4.550 0.000 0.000 0.343 173 Y C 0.387 175.773 175.900 -0.857 0.000 1.025 173 Y CA -0.844 56.913 58.100 -0.572 0.000 1.082 173 Y CB 2.753 40.818 38.460 -0.658 0.000 1.264 173 Y HN 0.789 nan 8.280 nan 0.000 0.478 174 S N 2.373 117.935 115.700 -0.229 0.000 2.595 174 S HA 0.742 5.212 4.470 0.000 0.000 0.281 174 S C -1.373 173.376 174.600 0.247 0.000 1.117 174 S CA -0.896 57.309 58.200 0.008 0.000 0.873 174 S CB 2.030 65.221 63.200 -0.015 0.000 1.108 174 S HN 0.655 nan 8.310 nan 0.000 0.477 175 M N 1.600 121.400 119.600 0.333 0.000 2.484 175 M HA 0.673 5.153 4.480 0.000 0.000 0.289 175 M C -1.681 174.689 176.300 0.116 0.000 1.206 175 M CA -0.295 55.095 55.300 0.149 0.000 0.892 175 M CB 2.133 34.838 32.600 0.175 0.000 1.712 175 M HN 0.585 nan 8.290 nan 0.000 0.462 176 S N 1.729 117.429 115.700 0.000 0.000 2.532 176 S HA 0.723 5.193 4.470 0.000 0.000 0.299 176 S C -1.571 173.042 174.600 0.022 0.000 1.105 176 S CA -0.455 57.852 58.200 0.179 0.000 1.018 176 S CB 1.853 65.205 63.200 0.253 0.000 1.021 176 S HN 0.738 nan 8.310 nan 0.000 0.483 177 S N 2.786 118.572 115.700 0.142 0.000 2.532 177 S HA 0.731 5.201 4.470 0.000 0.000 0.299 177 S C -1.177 173.630 174.600 0.345 0.000 1.105 177 S CA -0.363 57.966 58.200 0.216 0.000 1.018 177 S CB 1.315 64.698 63.200 0.304 0.000 1.021 177 S HN 0.729 nan 8.310 nan 0.000 0.483 178 T N 4.747 119.401 114.554 0.167 0.000 2.841 178 T HA 0.453 4.803 4.350 0.000 0.000 0.285 178 T C -1.138 173.403 174.700 -0.264 0.000 0.991 178 T CA -0.422 61.666 62.100 -0.020 0.000 0.966 178 T CB 1.148 69.989 68.868 -0.045 0.000 0.962 178 T HN 0.518 nan 8.240 nan 0.000 0.438 179 L N 3.882 124.719 121.223 -0.644 0.000 2.280 179 L HA 0.613 4.953 4.340 0.000 0.000 0.287 179 L C -0.351 176.275 176.870 -0.405 0.000 1.023 179 L CA 0.183 54.585 54.840 -0.731 0.000 0.819 179 L CB 0.957 42.217 42.059 -1.331 0.000 1.212 179 L HN 0.558 nan 8.230 nan 0.000 0.420 180 T N 6.628 121.036 114.554 -0.244 0.000 2.758 180 T HA 0.651 5.001 4.350 0.000 0.000 0.285 180 T C -0.138 174.502 174.700 -0.101 0.000 0.981 180 T CA -0.260 61.743 62.100 -0.161 0.000 0.965 180 T CB 0.735 69.535 68.868 -0.114 0.000 0.927 180 T HN 0.478 nan 8.240 nan 0.000 0.448 181 L N 1.110 122.289 121.223 -0.073 0.000 2.230 181 L HA 0.609 4.949 4.340 0.000 0.000 0.255 181 L C 0.730 177.603 176.870 0.004 0.000 1.039 181 L CA -1.169 53.672 54.840 0.002 0.000 0.846 181 L CB 1.797 43.912 42.059 0.092 0.000 1.419 181 L HN 0.432 nan 8.230 nan 0.000 0.435 182 T N -0.460 114.118 114.554 0.041 0.000 2.882 182 T HA 0.065 4.415 4.350 0.000 0.000 0.287 182 T C 0.905 175.646 174.700 0.068 0.000 1.014 182 T CA -0.179 61.943 62.100 0.036 0.000 1.049 182 T CB 1.257 70.148 68.868 0.040 0.000 1.001 182 T HN 0.594 nan 8.240 nan 0.000 0.525 183 K N 1.344 121.775 120.400 0.052 0.000 2.026 183 K HA -0.154 4.167 4.320 0.000 0.000 0.208 183 K C 1.376 178.051 176.600 0.124 0.000 1.048 183 K CA 1.864 58.204 56.287 0.088 0.000 0.929 183 K CB -0.094 32.436 32.500 0.050 0.000 0.713 183 K HN 0.502 nan 8.250 nan 0.000 0.439 184 D N 0.911 121.355 120.400 0.074 0.000 2.123 184 D HA -0.163 4.477 4.640 0.000 0.000 0.196 184 D C 1.808 178.141 176.300 0.056 0.000 0.992 184 D CA 1.289 55.319 54.000 0.051 0.000 0.833 184 D CB -0.112 40.704 40.800 0.026 0.000 0.954 184 D HN 0.431 nan 8.370 nan 0.000 0.455 185 E N -0.362 119.893 120.200 0.091 0.000 2.051 185 E HA -0.209 4.141 4.350 0.000 0.000 0.192 185 E C 2.063 178.791 176.600 0.215 0.000 0.991 185 E CA 0.702 57.178 56.400 0.126 0.000 0.799 185 E CB -0.271 29.521 29.700 0.153 0.000 0.748 185 E HN 0.345 nan 8.360 nan 0.000 0.449 186 Y N 2.109 122.482 120.300 0.122 0.000 2.207 186 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 186 Y C 1.577 177.580 175.900 0.172 0.000 1.156 186 Y CA 1.580 59.785 58.100 0.176 0.000 1.182 186 Y CB 0.080 38.558 38.460 0.031 0.000 0.979 186 Y HN -0.023 nan 8.280 nan 0.000 0.521 187 E N -0.299 119.907 120.200 0.010 0.000 2.502 187 E HA -0.072 4.278 4.350 0.000 0.000 0.194 187 E C 1.856 178.376 176.600 -0.134 0.000 1.062 187 E CA 0.031 56.369 56.400 -0.103 0.000 0.867 187 E CB -0.006 29.694 29.700 -0.001 0.000 0.888 187 E HN 0.425 nan 8.360 nan 0.000 0.510 188 R N 0.406 120.788 120.500 -0.197 0.000 2.246 188 R HA 0.014 4.354 4.340 0.000 0.000 0.199 188 R C 0.410 176.362 176.300 -0.580 0.000 0.984 188 R CA 0.403 56.273 56.100 -0.384 0.000 1.015 188 R CB 0.377 30.389 30.300 -0.480 0.000 0.930 188 R HN 0.121 nan 8.270 nan 0.000 0.475 189 H N -1.637 117.400 119.070 -0.055 0.000 2.812 189 H HA 0.316 4.872 4.556 0.000 0.000 0.355 189 H C 0.009 175.273 175.328 -0.106 0.000 1.207 189 H CA -0.786 55.192 56.048 -0.118 0.000 1.217 189 H CB 1.673 31.303 29.762 -0.220 0.000 1.874 189 H HN -0.021 nan 8.280 nan 0.000 0.581 190 N N -0.561 118.125 118.700 -0.025 0.000 2.474 190 N HA -0.038 4.702 4.740 0.000 0.000 0.224 190 N C 0.212 175.686 175.510 -0.061 0.000 1.092 190 N CA 0.187 53.227 53.050 -0.016 0.000 0.844 190 N CB 0.885 39.358 38.487 -0.023 0.000 1.381 190 N HN 0.259 nan 8.380 nan 0.000 0.458 191 S N 0.412 115.969 115.700 -0.237 0.000 2.442 191 S HA 0.503 4.973 4.470 0.000 0.000 0.297 191 S C -1.477 172.781 174.600 -0.569 0.000 1.131 191 S CA -0.403 57.627 58.200 -0.283 0.000 1.092 191 S CB 0.085 63.168 63.200 -0.195 0.000 0.998 191 S HN 0.076 nan 8.310 nan 0.000 0.478 192 Y N 2.280 122.306 120.300 -0.457 0.000 2.376 192 Y HA 0.504 5.054 4.550 0.000 0.000 0.340 192 Y C 0.482 176.240 175.900 -0.236 0.000 0.965 192 Y CA -0.613 57.264 58.100 -0.373 0.000 1.078 192 Y CB 2.453 40.548 38.460 -0.609 0.000 1.193 192 Y HN 0.501 nan 8.280 nan 0.000 0.452 193 T N 2.066 116.669 114.554 0.082 0.000 2.912 193 T HA 0.358 4.708 4.350 0.000 0.000 0.299 193 T C -1.492 173.134 174.700 -0.124 0.000 1.052 193 T CA -0.604 61.497 62.100 0.001 0.000 0.996 193 T CB 1.454 70.287 68.868 -0.058 0.000 1.070 193 T HN 0.724 nan 8.240 nan 0.000 0.465 194 c N 3.021 121.441 118.600 -0.301 0.000 2.322 194 c HA 0.674 5.244 4.570 0.000 0.000 0.324 194 c C -0.522 173.354 174.090 -0.356 0.000 1.284 194 c CA -0.313 55.632 56.329 -0.641 0.000 1.606 194 c CB -0.347 41.750 42.510 -0.688 0.000 2.251 194 c HN 0.936 nan 8.230 nan 0.000 0.502 195 E N 3.406 123.402 120.200 -0.340 0.000 2.224 195 E HA 0.633 4.983 4.350 0.000 0.000 0.265 195 E C -0.922 175.567 176.600 -0.185 0.000 0.878 195 E CA -0.289 55.991 56.400 -0.201 0.000 0.759 195 E CB 2.001 31.617 29.700 -0.140 0.000 1.164 195 E HN 0.843 nan 8.360 nan 0.000 0.414 196 A N 2.074 124.808 122.820 -0.144 0.000 2.355 196 A HA 0.626 4.946 4.320 0.000 0.000 0.317 196 A C -0.343 177.191 177.584 -0.083 0.000 1.094 196 A CA -0.731 51.228 52.037 -0.129 0.000 0.764 196 A CB 1.279 20.183 19.000 -0.160 0.000 1.230 196 A HN 0.521 nan 8.150 nan 0.000 0.448 197 T N -0.009 114.507 114.554 -0.062 0.000 2.786 197 T HA 0.653 5.003 4.350 0.000 0.000 0.283 197 T C -0.671 174.033 174.700 0.006 0.000 0.992 197 T CA -0.373 61.711 62.100 -0.028 0.000 0.954 197 T CB 0.837 69.686 68.868 -0.032 0.000 0.934 197 T HN 0.832 nan 8.240 nan 0.000 0.440 198 H N 1.108 120.118 119.070 -0.100 0.000 2.865 198 H HA 0.470 5.026 4.556 0.000 0.000 0.372 198 H C 1.013 176.310 175.328 -0.051 0.000 1.173 198 H CA -1.010 54.976 56.048 -0.104 0.000 1.147 198 H CB 2.357 32.038 29.762 -0.135 0.000 1.805 198 H HN 0.646 nan 8.280 nan 0.000 0.553 199 K N 0.341 120.341 120.400 -0.668 0.000 2.160 199 K HA -0.161 4.160 4.320 0.000 0.000 0.206 199 K C 1.194 177.687 176.600 -0.177 0.000 1.047 199 K CA 2.077 58.132 56.287 -0.388 0.000 0.930 199 K CB -0.201 32.037 32.500 -0.436 0.000 0.720 199 K HN 0.791 nan 8.250 nan 0.000 0.450 200 T N -2.106 112.403 114.554 -0.074 0.000 2.977 200 T HA -0.049 4.301 4.350 0.000 0.000 0.271 200 T C 0.930 175.672 174.700 0.069 0.000 1.105 200 T CA 0.674 62.837 62.100 0.105 0.000 1.116 200 T CB 0.032 69.072 68.868 0.287 0.000 0.878 200 T HN 0.076 nan 8.240 nan 0.000 0.509 201 S N -0.901 114.826 115.700 0.045 0.000 2.540 201 S HA 0.468 4.939 4.470 0.000 0.000 0.275 201 S C 0.750 175.352 174.600 0.003 0.000 1.123 201 S CA -0.247 57.970 58.200 0.027 0.000 0.907 201 S CB 1.859 65.080 63.200 0.035 0.000 1.081 201 S HN 0.186 nan 8.310 nan 0.000 0.476 202 T N 2.092 116.646 114.554 -0.001 0.000 2.951 202 T HA 0.114 4.464 4.350 0.000 0.000 0.268 202 T C 0.681 175.376 174.700 -0.010 0.000 1.073 202 T CA 1.318 63.412 62.100 -0.009 0.000 1.134 202 T CB -0.397 68.466 68.868 -0.007 0.000 0.884 202 T HN 0.752 nan 8.240 nan 0.000 0.479 203 S N 1.554 117.250 115.700 -0.006 0.000 2.501 203 S HA 0.706 5.176 4.470 0.000 0.000 0.301 203 S C -3.007 171.585 174.600 -0.013 0.000 1.096 203 S CA -1.608 56.586 58.200 -0.011 0.000 1.063 203 S CB 1.531 64.726 63.200 -0.009 0.000 1.042 203 S HN 0.079 nan 8.310 nan 0.000 0.494 204 P HA 0.256 nan 4.420 nan 0.000 0.269 204 P C -0.743 176.537 177.300 -0.034 0.000 1.215 204 P CA -0.298 62.782 63.100 -0.032 0.000 0.780 204 P CB 0.286 31.960 31.700 -0.044 0.000 0.898 205 I N 1.966 122.510 120.570 -0.044 0.000 2.325 205 I HA 0.186 4.356 4.170 0.000 0.000 0.291 205 I C -0.163 175.915 176.117 -0.065 0.000 1.019 205 I CA -0.545 60.729 61.300 -0.044 0.000 1.302 205 I CB 0.904 38.877 38.000 -0.045 0.000 1.401 205 I HN -0.025 nan 8.210 nan 0.000 0.485 206 V N 7.228 127.109 119.914 -0.055 0.000 2.555 206 V HA 0.481 4.601 4.120 0.000 0.000 0.302 206 V C -0.131 175.931 176.094 -0.054 0.000 1.038 206 V CA -0.792 61.469 62.300 -0.065 0.000 0.887 206 V CB 1.867 33.659 31.823 -0.052 0.000 0.991 206 V HN 0.560 nan 8.190 nan 0.000 0.434 207 K N 2.907 123.267 120.400 -0.067 0.000 2.507 207 K HA 0.727 5.048 4.320 0.000 0.000 0.252 207 K C -1.009 175.594 176.600 0.004 0.000 0.943 207 K CA -0.313 55.953 56.287 -0.035 0.000 0.808 207 K CB 2.219 34.684 32.500 -0.058 0.000 1.142 207 K HN 0.721 nan 8.250 nan 0.000 0.426 208 S N 1.588 117.321 115.700 0.054 0.000 2.697 208 S HA 0.839 5.309 4.470 0.000 0.000 0.289 208 S C -1.137 173.603 174.600 0.234 0.000 1.149 208 S CA -0.852 57.402 58.200 0.090 0.000 0.850 208 S CB 1.363 64.567 63.200 0.007 0.000 1.151 208 S HN 0.537 nan 8.310 nan 0.000 0.491 209 F N -0.918 119.087 119.950 0.092 0.000 2.725 209 F HA 0.612 5.139 4.527 0.000 0.000 0.309 209 F C -1.876 174.009 175.800 0.142 0.000 1.132 209 F CA -0.920 57.135 58.000 0.093 0.000 0.957 209 F CB 0.888 39.937 39.000 0.083 0.000 1.286 209 F HN 0.365 nan 8.300 nan 0.000 0.440 210 N N 2.235 121.108 118.700 0.288 0.000 2.372 210 N HA 0.354 5.094 4.740 0.000 0.000 0.291 210 N C -0.842 174.858 175.510 0.317 0.000 1.024 210 N CA -0.763 52.390 53.050 0.172 0.000 0.873 210 N CB 2.337 40.883 38.487 0.098 0.000 1.206 210 N HN 0.628 nan 8.380 nan 0.000 0.486 211 R N 1.157 121.817 120.500 0.267 0.000 2.583 211 R HA -0.072 4.268 4.340 0.000 0.000 0.274 211 R C 0.286 176.679 176.300 0.156 0.000 0.998 211 R CA 0.691 56.938 56.100 0.244 0.000 1.081 211 R CB -0.212 30.114 30.300 0.043 0.000 0.940 211 R HN 0.740 nan 8.270 nan 0.000 0.413 212 N N 1.514 120.304 118.700 0.150 0.000 2.708 212 N HA -0.240 4.501 4.740 0.000 0.000 0.249 212 N C -1.210 174.350 175.510 0.082 0.000 1.097 212 N CA 0.732 53.839 53.050 0.094 0.000 0.710 212 N CB -0.480 38.045 38.487 0.064 0.000 1.032 212 N HN 0.617 nan 8.380 nan 0.000 0.551 213 E N -0.020 120.243 120.200 0.105 0.000 2.274 213 E HA 0.475 4.825 4.350 0.000 0.000 0.269 213 E C -1.054 175.596 176.600 0.082 0.000 0.891 213 E CA -0.628 55.822 56.400 0.083 0.000 0.784 213 E CB 1.782 31.531 29.700 0.082 0.000 1.225 213 E HN 0.156 nan 8.360 nan 0.000 0.412 214 C N 0.000 119.333 119.300 0.055 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.757 27.740 0.029 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568