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 4cpa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.650 177.584 0.109 0.000 1.274 1 A CA 0.000 52.134 52.037 0.161 0.000 0.836 1 A CB 0.000 19.057 19.000 0.094 0.000 0.831 2 R N 0.148 120.697 120.500 0.081 0.000 2.437 2 R HA 0.499 4.696 4.340 -0.237 0.000 0.257 2 R C 0.120 176.442 176.300 0.036 0.000 0.927 2 R CA 1.058 57.185 56.100 0.044 0.000 1.078 2 R CB 1.276 31.593 30.300 0.029 0.000 1.161 2 R HN 0.519 nan 8.270 nan 0.000 0.529 3 S N -1.702 114.041 115.700 0.072 0.000 2.543 3 S HA 0.086 4.413 4.470 -0.237 0.000 0.274 3 S C 0.734 175.411 174.600 0.128 0.000 1.149 3 S CA -0.247 57.988 58.200 0.058 0.000 0.866 3 S CB 1.115 64.346 63.200 0.052 0.000 1.111 3 S HN 0.186 nan 8.310 nan 0.000 0.457 4 T N 1.524 116.131 114.554 0.088 0.000 2.995 4 T HA -0.022 4.186 4.350 -0.237 0.000 0.269 4 T C 1.055 175.952 174.700 0.328 0.000 1.091 4 T CA 1.592 63.805 62.100 0.189 0.000 1.128 4 T CB -0.896 67.990 68.868 0.030 0.000 0.891 4 T HN 0.701 nan 8.240 nan 0.000 0.492 5 N N 0.444 119.268 118.700 0.207 0.000 2.459 5 N HA 0.027 4.624 4.740 -0.237 0.000 0.181 5 N C 1.445 177.096 175.510 0.234 0.000 1.046 5 N CA 0.999 54.168 53.050 0.198 0.000 0.904 5 N CB -0.048 38.505 38.487 0.111 0.000 0.964 5 N HN 0.288 nan 8.380 nan 0.000 0.444 6 T N -0.387 114.304 114.554 0.228 0.000 3.044 6 T HA 0.135 4.343 4.350 -0.237 0.000 0.260 6 T C -0.333 174.501 174.700 0.224 0.000 1.019 6 T CA -0.442 61.771 62.100 0.189 0.000 0.921 6 T CB -0.086 68.855 68.868 0.122 0.000 1.053 6 T HN 0.140 nan 8.240 nan 0.000 0.533 7 F N 3.594 123.594 119.950 0.083 0.000 2.456 7 F HA 0.503 4.888 4.527 -0.236 0.000 0.358 7 F C 0.079 175.731 175.800 -0.247 0.000 1.095 7 F CA -1.882 56.066 58.000 -0.087 0.000 1.216 7 F CB 0.333 39.280 39.000 -0.088 0.000 1.125 7 F HN -0.146 nan 8.300 nan 0.000 0.549 8 N N 5.388 123.782 118.700 -0.511 0.000 2.402 8 N HA 0.042 4.639 4.740 -0.237 0.000 0.252 8 N C -0.094 175.213 175.510 -0.338 0.000 1.118 8 N CA 0.008 52.905 53.050 -0.256 0.000 0.945 8 N CB -0.083 38.275 38.487 -0.215 0.000 1.147 8 N HN 0.620 nan 8.380 nan 0.000 0.495 9 Y N 1.751 122.152 120.300 0.167 0.000 2.583 9 Y HA 0.143 4.552 4.550 -0.235 0.000 0.293 9 Y C 1.517 177.464 175.900 0.079 0.000 1.157 9 Y CA 0.498 58.741 58.100 0.239 0.000 1.315 9 Y CB 0.316 38.951 38.460 0.291 0.000 1.021 9 Y HN 0.654 nan 8.280 nan 0.000 0.536 10 A N -0.367 122.501 122.820 0.080 0.000 2.793 10 A HA 0.422 4.600 4.320 -0.237 0.000 0.301 10 A C 0.338 177.828 177.584 -0.157 0.000 1.172 10 A CA 0.056 52.069 52.037 -0.040 0.000 0.973 10 A CB -0.108 18.895 19.000 0.005 0.000 1.164 10 A HN 0.111 nan 8.150 nan 0.000 0.542 11 T N -1.507 112.895 114.554 -0.254 0.000 2.883 11 T HA 0.585 4.793 4.350 -0.237 0.000 0.301 11 T C -1.730 172.713 174.700 -0.428 0.000 1.158 11 T CA -0.333 61.564 62.100 -0.339 0.000 1.007 11 T CB 0.793 69.382 68.868 -0.466 0.000 1.186 11 T HN 0.155 nan 8.240 nan 0.000 0.499 12 Y N 3.215 123.421 120.300 -0.157 0.000 2.326 12 Y HA 0.473 4.907 4.550 -0.194 0.000 0.337 12 Y C 1.322 177.092 175.900 -0.217 0.000 1.023 12 Y CA -0.474 57.595 58.100 -0.052 0.000 1.143 12 Y CB 0.773 39.351 38.460 0.197 0.000 1.183 12 Y HN 0.570 nan 8.280 nan 0.000 0.485 13 H N 0.112 119.228 119.070 0.077 0.000 2.748 13 H HA 0.439 4.855 4.556 -0.234 0.000 0.315 13 H C -0.033 175.308 175.328 0.022 0.000 1.429 13 H CA -0.338 55.717 56.048 0.012 0.000 1.444 13 H CB 1.888 31.642 29.762 -0.014 0.000 1.827 13 H HN 0.605 nan 8.280 nan 0.000 0.754 14 T N -1.735 112.855 114.554 0.060 0.000 2.938 14 T HA 0.237 4.444 4.350 -0.237 0.000 0.285 14 T C 1.591 176.298 174.700 0.013 0.000 1.028 14 T CA -0.861 61.090 62.100 -0.248 0.000 1.005 14 T CB 0.902 69.494 68.868 -0.460 0.000 1.157 14 T HN 0.437 nan 8.240 nan 0.000 0.550 15 L N 0.541 121.751 121.223 -0.021 0.000 1.991 15 L HA -0.201 3.996 4.340 -0.237 0.000 0.221 15 L C 2.387 179.181 176.870 -0.126 0.000 1.079 15 L CA 2.445 57.241 54.840 -0.073 0.000 0.778 15 L CB -0.613 41.331 42.059 -0.193 0.000 0.893 15 L HN 0.809 nan 8.230 nan 0.000 0.437 16 D N -0.730 119.620 120.400 -0.084 0.000 2.182 16 D HA -0.225 4.272 4.640 -0.237 0.000 0.201 16 D C 1.890 178.240 176.300 0.083 0.000 0.986 16 D CA 1.376 55.384 54.000 0.013 0.000 0.847 16 D CB -0.087 40.712 40.800 -0.001 0.000 0.942 16 D HN 0.554 nan 8.370 nan 0.000 0.467 17 E N 0.080 120.329 120.200 0.082 0.000 2.208 17 E HA -0.018 4.189 4.350 -0.237 0.000 0.193 17 E C 2.192 178.909 176.600 0.195 0.000 0.988 17 E CA 0.270 56.756 56.400 0.144 0.000 0.828 17 E CB 0.230 30.032 29.700 0.171 0.000 0.763 17 E HN 0.307 nan 8.360 nan 0.000 0.478 18 I N -0.324 120.351 120.570 0.175 0.000 2.585 18 I HA -0.151 3.877 4.170 -0.237 0.000 0.254 18 I C 1.558 177.877 176.117 0.337 0.000 1.129 18 I CA 0.377 61.793 61.300 0.193 0.000 1.455 18 I CB 0.086 38.158 38.000 0.119 0.000 1.111 18 I HN 0.092 nan 8.210 nan 0.000 0.433 19 Y N 1.185 121.558 120.300 0.121 0.000 2.421 19 Y HA -0.203 4.211 4.550 -0.228 0.000 0.292 19 Y C 2.209 178.137 175.900 0.047 0.000 1.136 19 Y CA 0.693 58.868 58.100 0.126 0.000 1.255 19 Y CB -0.650 37.929 38.460 0.198 0.000 0.991 19 Y HN 0.225 nan 8.280 nan 0.000 0.552 20 D N -1.131 119.402 120.400 0.221 0.000 2.144 20 D HA -0.141 4.357 4.640 -0.237 0.000 0.207 20 D C 2.116 178.458 176.300 0.069 0.000 0.970 20 D CA 0.724 54.796 54.000 0.121 0.000 0.853 20 D CB -0.724 40.156 40.800 0.134 0.000 1.007 20 D HN 0.296 nan 8.370 nan 0.000 0.469 21 F N 1.349 121.252 119.950 -0.079 0.000 2.126 21 F HA -0.177 4.211 4.527 -0.232 0.000 0.299 21 F C 2.272 177.952 175.800 -0.199 0.000 1.096 21 F CA 1.312 59.156 58.000 -0.260 0.000 1.255 21 F CB -0.216 38.399 39.000 -0.640 0.000 0.997 21 F HN -0.171 nan 8.300 nan 0.000 0.479 22 M N 0.243 119.833 119.600 -0.017 0.000 2.108 22 M HA -0.242 4.096 4.480 -0.237 0.000 0.261 22 M C 1.730 177.869 176.300 -0.268 0.000 1.066 22 M CA 1.873 57.089 55.300 -0.139 0.000 1.107 22 M CB -0.627 31.936 32.600 -0.062 0.000 1.356 22 M HN 0.108 nan 8.290 nan 0.000 0.406 23 D N 0.421 120.691 120.400 -0.217 0.000 2.144 23 D HA -0.086 4.411 4.640 -0.237 0.000 0.199 23 D C 2.087 178.257 176.300 -0.215 0.000 0.984 23 D CA 1.104 54.982 54.000 -0.204 0.000 0.834 23 D CB -0.203 40.514 40.800 -0.138 0.000 0.955 23 D HN 0.336 nan 8.370 nan 0.000 0.465 24 L N 0.074 121.142 121.223 -0.258 0.000 1.976 24 L HA -0.172 4.026 4.340 -0.237 0.000 0.209 24 L C 2.517 179.206 176.870 -0.301 0.000 1.071 24 L CA 0.604 55.288 54.840 -0.259 0.000 0.746 24 L CB -0.541 41.358 42.059 -0.267 0.000 0.890 24 L HN 0.087 nan 8.230 nan 0.000 0.432 25 L N -0.017 120.922 121.223 -0.473 0.000 1.997 25 L HA -0.246 3.951 4.340 -0.237 0.000 0.216 25 L C 2.471 179.278 176.870 -0.105 0.000 1.074 25 L CA 2.027 56.681 54.840 -0.311 0.000 0.763 25 L CB -0.426 41.341 42.059 -0.486 0.000 0.890 25 L HN 0.094 nan 8.230 nan 0.000 0.434 26 V N -1.786 118.024 119.914 -0.174 0.000 2.307 26 V HA -0.191 3.787 4.120 -0.237 0.000 0.245 26 V C 2.653 178.668 176.094 -0.132 0.000 1.045 26 V CA 1.465 63.682 62.300 -0.139 0.000 1.024 26 V CB -2.022 29.696 31.823 -0.175 0.000 0.651 26 V HN 0.503 nan 8.190 nan 0.000 0.449 27 A N -0.144 122.583 122.820 -0.155 0.000 1.940 27 A HA -0.268 3.909 4.320 -0.237 0.000 0.219 27 A C 2.259 179.725 177.584 -0.195 0.000 1.176 27 A CA 2.082 54.030 52.037 -0.149 0.000 0.631 27 A CB -0.566 18.353 19.000 -0.134 0.000 0.814 27 A HN 0.674 nan 8.150 nan 0.000 0.446 28 Q N -1.285 118.359 119.800 -0.261 0.000 2.172 28 Q HA -0.062 4.136 4.340 -0.237 0.000 0.200 28 Q C -0.104 175.390 176.000 -0.844 0.000 0.964 28 Q CA 1.053 56.541 55.803 -0.524 0.000 0.855 28 Q CB 0.060 28.528 28.738 -0.450 0.000 0.918 28 Q HN 0.854 nan 8.270 nan 0.000 0.444 29 H N -1.704 117.317 119.070 -0.081 0.000 2.695 29 H HA 0.177 4.590 4.556 -0.238 0.000 0.222 29 H C -2.194 173.084 175.328 -0.083 0.000 1.412 29 H CA -1.539 54.472 56.048 -0.061 0.000 1.347 29 H CB 0.931 30.674 29.762 -0.032 0.000 1.858 29 H HN 0.125 nan 8.280 nan 0.000 0.519 30 P HA -0.069 nan 4.420 nan 0.000 0.226 30 P C 1.331 178.602 177.300 -0.048 0.000 1.153 30 P CA 0.972 64.036 63.100 -0.059 0.000 0.777 30 P CB 0.619 32.276 31.700 -0.071 0.000 0.794 31 E N -1.573 118.610 120.200 -0.027 0.000 2.318 31 E HA 0.016 4.224 4.350 -0.237 0.000 0.193 31 E C 1.482 178.052 176.600 -0.051 0.000 0.998 31 E CA 0.491 56.872 56.400 -0.032 0.000 0.859 31 E CB -0.390 29.300 29.700 -0.015 0.000 0.812 31 E HN 0.044 nan 8.360 nan 0.000 0.492 32 L N -0.757 120.451 121.223 -0.024 0.000 2.433 32 L HA 0.255 4.452 4.340 -0.237 0.000 0.200 32 L C 0.547 177.363 176.870 -0.090 0.000 1.059 32 L CA 0.535 55.339 54.840 -0.060 0.000 0.835 32 L CB 0.119 42.170 42.059 -0.014 0.000 1.076 32 L HN 0.006 nan 8.230 nan 0.000 0.481 33 V N -1.417 118.432 119.914 -0.109 0.000 2.667 33 V HA 0.743 4.721 4.120 -0.237 0.000 0.308 33 V C -0.386 175.571 176.094 -0.227 0.000 1.048 33 V CA -0.300 61.826 62.300 -0.291 0.000 0.928 33 V CB 2.053 33.659 31.823 -0.361 0.000 1.004 33 V HN 0.208 nan 8.190 nan 0.000 0.444 34 S N 4.374 119.904 115.700 -0.282 0.000 2.542 34 S HA 0.597 4.924 4.470 -0.237 0.000 0.293 34 S C -0.956 173.506 174.600 -0.231 0.000 1.089 34 S CA -0.751 57.325 58.200 -0.207 0.000 0.961 34 S CB 1.614 64.731 63.200 -0.138 0.000 1.062 34 S HN 0.876 nan 8.310 nan 0.000 0.483 35 K N 3.180 123.470 120.400 -0.184 0.000 2.394 35 K HA 0.438 4.616 4.320 -0.237 0.000 0.260 35 K C -1.496 175.047 176.600 -0.096 0.000 0.967 35 K CA -0.403 55.767 56.287 -0.196 0.000 0.855 35 K CB 0.504 32.816 32.500 -0.313 0.000 1.101 35 K HN 0.628 nan 8.250 nan 0.000 0.433 36 L N 3.627 124.851 121.223 0.001 0.000 2.282 36 L HA 0.360 4.558 4.340 -0.237 0.000 0.288 36 L C 0.384 177.358 176.870 0.174 0.000 1.033 36 L CA -0.616 54.286 54.840 0.103 0.000 0.807 36 L CB 1.683 43.839 42.059 0.162 0.000 1.209 36 L HN 0.475 nan 8.230 nan 0.000 0.423 37 Q N 3.965 123.882 119.800 0.196 0.000 2.398 37 Q HA 0.249 4.446 4.340 -0.237 0.000 0.251 37 Q C 0.629 176.656 176.000 0.045 0.000 0.999 37 Q CA -0.335 55.567 55.803 0.165 0.000 0.874 37 Q CB 1.201 30.039 28.738 0.167 0.000 1.215 37 Q HN 0.798 nan 8.270 nan 0.000 0.470 38 I N 0.157 120.705 120.570 -0.037 0.000 3.793 38 I HA 0.472 4.499 4.170 -0.237 0.000 0.315 38 I C 0.531 176.631 176.117 -0.029 0.000 1.275 38 I CA -0.007 61.254 61.300 -0.065 0.000 1.214 38 I CB 0.400 38.220 38.000 -0.299 0.000 1.018 38 I HN 0.507 nan 8.210 nan 0.000 0.439 39 G N 1.013 109.784 108.800 -0.049 0.000 2.313 39 G HA2 0.395 4.213 3.960 -0.237 0.000 0.296 39 G HA3 0.395 4.213 3.960 -0.237 0.000 0.296 39 G C -1.825 173.022 174.900 -0.087 0.000 1.356 39 G CA -1.094 43.977 45.100 -0.048 0.000 0.833 39 G HN 0.208 nan 8.290 nan 0.000 0.552 40 R N 0.061 120.522 120.500 -0.064 0.000 2.513 40 R HA 0.642 4.839 4.340 -0.237 0.000 0.301 40 R C 0.950 177.225 176.300 -0.040 0.000 0.968 40 R CA 0.020 56.079 56.100 -0.069 0.000 0.872 40 R CB 1.658 31.922 30.300 -0.060 0.000 1.177 40 R HN 1.037 nan 8.270 nan 0.000 0.444 41 S N 2.850 118.545 115.700 -0.008 0.000 2.641 41 S HA -0.094 4.233 4.470 -0.237 0.000 0.251 41 S C 1.179 175.782 174.600 0.005 0.000 1.332 41 S CA -0.142 58.083 58.200 0.041 0.000 0.968 41 S CB 0.221 63.483 63.200 0.103 0.000 0.987 41 S HN 0.693 nan 8.310 nan 0.000 0.587 42 Y N 1.300 121.608 120.300 0.015 0.000 2.053 42 Y HA -0.128 4.280 4.550 -0.238 0.000 0.277 42 Y C 1.904 177.809 175.900 0.008 0.000 1.159 42 Y CA 2.324 60.430 58.100 0.010 0.000 1.125 42 Y CB -0.372 38.098 38.460 0.016 0.000 0.969 42 Y HN 0.789 nan 8.280 nan 0.000 0.492 43 E N -0.358 119.955 120.200 0.187 0.000 2.304 43 E HA 0.214 4.422 4.350 -0.237 0.000 0.212 43 E C 1.120 177.742 176.600 0.037 0.000 1.185 43 E CA 0.398 56.875 56.400 0.129 0.000 1.326 43 E CB -0.216 29.595 29.700 0.185 0.000 1.283 43 E HN 0.733 nan 8.360 nan 0.000 0.440 44 G N 2.152 110.940 108.800 -0.021 0.000 2.212 44 G HA2 -0.372 3.445 3.960 -0.237 0.000 0.266 44 G HA3 -0.372 3.445 3.960 -0.237 0.000 0.266 44 G C 0.417 175.320 174.900 0.004 0.000 0.978 44 G CA -0.017 45.070 45.100 -0.021 0.000 0.632 44 G HN 0.311 nan 8.290 nan 0.000 0.537 45 R N 1.871 122.394 120.500 0.038 0.000 2.537 45 R HA 0.364 4.561 4.340 -0.237 0.000 0.280 45 R C -2.001 174.298 176.300 -0.001 0.000 1.058 45 R CA -0.791 55.348 56.100 0.065 0.000 1.057 45 R CB 0.368 30.740 30.300 0.119 0.000 0.973 45 R HN 0.245 nan 8.270 nan 0.000 0.438 46 P HA 0.008 nan 4.420 nan 0.000 0.271 46 P C -0.515 176.511 177.300 -0.457 0.000 1.216 46 P CA 0.305 63.171 63.100 -0.390 0.000 0.776 46 P CB 0.650 31.968 31.700 -0.638 0.000 0.881 47 I N 3.752 124.091 120.570 -0.385 0.000 2.315 47 I HA 0.228 4.256 4.170 -0.237 0.000 0.291 47 I C -0.010 175.903 176.117 -0.340 0.000 1.006 47 I CA -0.718 60.446 61.300 -0.227 0.000 1.265 47 I CB 0.286 38.251 38.000 -0.059 0.000 1.387 47 I HN 0.254 nan 8.210 nan 0.000 0.475 48 Y N 5.306 125.525 120.300 -0.134 0.000 2.360 48 Y HA 0.521 4.928 4.550 -0.239 0.000 0.337 48 Y C 0.096 175.939 175.900 -0.095 0.000 1.039 48 Y CA -0.983 57.014 58.100 -0.172 0.000 1.109 48 Y CB 1.733 39.992 38.460 -0.334 0.000 1.201 48 Y HN 0.166 nan 8.280 nan 0.000 0.458 49 V N 5.073 125.045 119.914 0.098 0.000 2.513 49 V HA 0.378 4.356 4.120 -0.237 0.000 0.299 49 V C -0.328 175.795 176.094 0.048 0.000 1.035 49 V CA -1.027 61.311 62.300 0.062 0.000 0.889 49 V CB 1.840 33.686 31.823 0.039 0.000 0.988 49 V HN 0.559 nan 8.190 nan 0.000 0.440 50 L N 5.317 126.540 121.223 0.000 0.000 2.255 50 L HA 0.492 4.690 4.340 -0.237 0.000 0.289 50 L C 0.229 176.923 176.870 -0.294 0.000 1.046 50 L CA -0.198 54.540 54.840 -0.170 0.000 0.816 50 L CB 0.952 42.920 42.059 -0.151 0.000 1.197 50 L HN 0.553 nan 8.230 nan 0.000 0.427 51 K N 4.167 124.317 120.400 -0.416 0.000 2.185 51 K HA 0.421 4.598 4.320 -0.237 0.000 0.269 51 K C -1.419 174.771 176.600 -0.684 0.000 0.987 51 K CA -0.506 55.420 56.287 -0.602 0.000 0.865 51 K CB 0.981 33.112 32.500 -0.615 0.000 1.090 51 K HN 0.218 nan 8.250 nan 0.000 0.450 52 F N 1.777 121.599 119.950 -0.213 0.000 2.388 52 F HA 0.323 4.707 4.527 -0.239 0.000 0.358 52 F C 0.409 176.088 175.800 -0.202 0.000 1.122 52 F CA -0.383 57.541 58.000 -0.126 0.000 1.056 52 F CB 1.959 40.962 39.000 0.005 0.000 1.155 52 F HN 0.308 nan 8.300 nan 0.000 0.461 53 S N 0.379 116.023 115.700 -0.093 0.000 2.541 53 S HA 0.448 4.776 4.470 -0.237 0.000 0.271 53 S C 0.204 174.696 174.600 -0.180 0.000 1.133 53 S CA -0.607 57.515 58.200 -0.131 0.000 0.876 53 S CB 1.440 64.572 63.200 -0.114 0.000 1.105 53 S HN 0.685 nan 8.310 nan 0.000 0.470 54 T N 0.036 114.479 114.554 -0.186 0.000 3.176 54 T HA 0.616 4.823 4.350 -0.237 0.000 0.263 54 T C 0.950 175.590 174.700 -0.101 0.000 1.021 54 T CA 0.433 62.411 62.100 -0.203 0.000 0.905 54 T CB -0.227 68.477 68.868 -0.274 0.000 1.057 54 T HN 1.442 nan 8.240 nan 0.000 0.558 55 G N 0.146 108.899 108.800 -0.079 0.000 2.418 55 G HA2 0.401 4.219 3.960 -0.237 0.000 0.206 55 G HA3 0.401 4.219 3.960 -0.237 0.000 0.206 55 G C 0.216 175.100 174.900 -0.028 0.000 1.202 55 G CA -0.193 44.880 45.100 -0.044 0.000 1.061 55 G HN 1.852 nan 8.290 nan 0.000 0.563 56 G N -1.664 107.126 108.800 -0.017 0.000 2.725 56 G HA2 0.199 4.016 3.960 -0.237 0.000 0.220 56 G HA3 0.199 4.016 3.960 -0.237 0.000 0.220 56 G C 1.068 175.966 174.900 -0.004 0.000 1.357 56 G CA 1.007 46.100 45.100 -0.010 0.000 0.866 56 G HN 2.162 nan 8.290 nan 0.000 0.548 57 S N -0.507 115.189 115.700 -0.006 0.000 2.350 57 S HA -0.030 4.297 4.470 -0.237 0.000 0.193 57 S C 1.413 176.005 174.600 -0.012 0.000 1.322 57 S CA 1.839 60.032 58.200 -0.011 0.000 2.111 57 S CB -0.252 62.937 63.200 -0.018 0.000 0.690 57 S HN 1.363 nan 8.310 nan 0.000 0.359 58 N N 0.254 118.934 118.700 -0.034 0.000 2.642 58 N HA 0.257 4.855 4.740 -0.237 0.000 0.308 58 N C -0.786 174.700 175.510 -0.039 0.000 1.914 58 N CA -0.198 52.801 53.050 -0.084 0.000 0.893 58 N CB 0.195 38.561 38.487 -0.201 0.000 1.322 58 N HN 0.152 nan 8.380 nan 0.000 0.490 59 R N 0.723 121.241 120.500 0.030 0.000 2.678 59 R HA 0.046 4.244 4.340 -0.237 0.000 0.264 59 R C -2.214 174.143 176.300 0.094 0.000 0.995 59 R CA -0.747 55.378 56.100 0.042 0.000 1.098 59 R CB 0.080 30.399 30.300 0.032 0.000 0.949 59 R HN 0.320 nan 8.270 nan 0.000 0.422 60 P HA -0.041 nan 4.420 nan 0.000 0.261 60 P C -1.255 176.059 177.300 0.023 0.000 1.183 60 P CA 0.559 63.690 63.100 0.051 0.000 0.761 60 P CB 0.890 32.616 31.700 0.043 0.000 0.785 61 A N 4.337 127.067 122.820 -0.150 0.000 2.330 61 A HA 0.685 4.863 4.320 -0.237 0.000 0.329 61 A C -0.657 176.955 177.584 0.048 0.000 1.135 61 A CA -0.571 51.401 52.037 -0.109 0.000 0.817 61 A CB 0.713 19.569 19.000 -0.240 0.000 1.269 61 A HN 0.348 nan 8.150 nan 0.000 0.469 62 I N 1.604 122.384 120.570 0.349 0.000 2.321 62 I HA 0.231 4.259 4.170 -0.237 0.000 0.291 62 I C -0.409 176.160 176.117 0.754 0.000 0.998 62 I CA -1.068 60.526 61.300 0.490 0.000 1.227 62 I CB 0.968 39.157 38.000 0.314 0.000 1.368 62 I HN 0.748 nan 8.210 nan 0.000 0.466 63 W N 8.890 130.531 121.300 0.568 0.000 2.520 63 W HA 0.628 5.145 4.660 -0.238 0.000 0.323 63 W C -1.744 174.859 176.519 0.140 0.000 1.062 63 W CA -1.077 56.475 57.345 0.346 0.000 1.215 63 W CB 1.497 30.932 29.460 -0.042 0.000 1.340 63 W HN 0.297 nan 8.180 nan 0.000 0.516 64 I N 5.806 126.148 120.570 -0.381 0.000 2.447 64 I HA 0.115 4.142 4.170 -0.237 0.000 0.287 64 I C -0.507 175.296 176.117 -0.523 0.000 1.023 64 I CA -0.378 60.776 61.300 -0.242 0.000 1.083 64 I CB 1.787 39.850 38.000 0.105 0.000 1.245 64 I HN 0.332 nan 8.210 nan 0.000 0.434 65 D N 7.243 127.491 120.400 -0.253 0.000 2.185 65 D HA 0.751 5.249 4.640 -0.237 0.000 0.247 65 D C -1.075 175.250 176.300 0.042 0.000 1.027 65 D CA -0.311 53.660 54.000 -0.048 0.000 0.861 65 D CB 1.546 42.535 40.800 0.313 0.000 1.202 65 D HN 0.253 nan 8.370 nan 0.000 0.453 66 L N 0.972 122.207 121.223 0.019 0.000 2.350 66 L HA 0.702 4.900 4.340 -0.237 0.000 0.260 66 L C 1.262 178.125 176.870 -0.012 0.000 1.015 66 L CA -0.735 54.104 54.840 -0.001 0.000 0.821 66 L CB 2.075 44.120 42.059 -0.023 0.000 1.370 66 L HN 0.740 nan 8.230 nan 0.000 0.416 67 G N 0.756 109.538 108.800 -0.030 0.000 2.296 67 G HA2 -0.330 3.488 3.960 -0.237 0.000 0.282 67 G HA3 -0.330 3.488 3.960 -0.237 0.000 0.282 67 G C 0.954 175.870 174.900 0.026 0.000 1.014 67 G CA 0.941 46.042 45.100 0.002 0.000 0.812 67 G HN 0.711 nan 8.290 nan 0.000 0.508 68 I N -0.514 120.028 120.570 -0.047 0.000 2.381 68 I HA -0.132 3.896 4.170 -0.237 0.000 0.255 68 I C 1.210 177.292 176.117 -0.058 0.000 1.140 68 I CA 1.536 62.813 61.300 -0.037 0.000 1.404 68 I CB 0.052 38.017 38.000 -0.060 0.000 1.075 68 I HN 0.518 nan 8.210 nan 0.000 0.433 69 H N -1.150 117.988 119.070 0.115 0.000 2.685 69 H HA 0.235 4.646 4.556 -0.240 0.000 0.307 69 H C 1.305 176.737 175.328 0.173 0.000 1.017 69 H CA -0.096 56.029 56.048 0.127 0.000 1.237 69 H CB 1.095 30.923 29.762 0.110 0.000 1.409 69 H HN 0.052 nan 8.280 nan 0.000 0.488 70 S N 3.181 119.105 115.700 0.373 0.000 2.383 70 S HA -0.276 4.052 4.470 -0.237 0.000 0.229 70 S C 1.997 176.941 174.600 0.574 0.000 1.030 70 S CA 1.357 59.860 58.200 0.504 0.000 1.002 70 S CB -0.136 63.406 63.200 0.570 0.000 0.829 70 S HN 0.693 nan 8.310 nan 0.000 0.467 71 R N 2.201 122.877 120.500 0.293 0.000 2.148 71 R HA 0.062 4.259 4.340 -0.237 0.000 0.227 71 R C 0.760 177.126 176.300 0.111 0.000 1.103 71 R CA 1.139 57.274 56.100 0.058 0.000 0.983 71 R CB -0.739 29.389 30.300 -0.286 0.000 0.874 71 R HN 0.425 nan 8.270 nan 0.000 0.451 72 E N 0.936 121.279 120.200 0.237 0.000 2.676 72 E HA -0.065 4.142 4.350 -0.237 0.000 0.318 72 E C -0.132 176.764 176.600 0.495 0.000 1.514 72 E CA -0.445 56.180 56.400 0.375 0.000 1.667 72 E CB -0.128 29.789 29.700 0.362 0.000 1.336 72 E HN 0.369 nan 8.360 nan 0.000 0.492 73 W N 0.342 121.780 121.300 0.229 0.000 2.321 73 W HA -0.206 4.317 4.660 -0.228 0.000 0.306 73 W C 1.861 178.586 176.519 0.343 0.000 1.217 73 W CA 0.438 57.941 57.345 0.264 0.000 1.257 73 W CB -0.652 28.837 29.460 0.048 0.000 1.145 73 W HN 0.379 nan 8.180 nan 0.000 0.509 74 I N 1.051 121.959 120.570 0.563 0.000 2.800 74 I HA -0.291 3.736 4.170 -0.237 0.000 0.266 74 I C 2.394 178.623 176.117 0.187 0.000 1.249 74 I CA 2.064 63.604 61.300 0.401 0.000 1.458 74 I CB -0.336 37.847 38.000 0.306 0.000 1.093 74 I HN 0.041 nan 8.210 nan 0.000 0.466 75 T N -3.246 111.413 114.554 0.174 0.000 3.009 75 T HA -0.053 4.155 4.350 -0.237 0.000 0.258 75 T C 1.772 176.455 174.700 -0.028 0.000 1.063 75 T CA 0.649 62.785 62.100 0.059 0.000 1.139 75 T CB -0.160 68.766 68.868 0.096 0.000 0.890 75 T HN 0.308 nan 8.240 nan 0.000 0.471 76 Q N 1.156 120.939 119.800 -0.027 0.000 2.123 76 Q HA 0.361 4.558 4.340 -0.237 0.000 0.199 76 Q C 2.541 178.476 176.000 -0.109 0.000 0.966 76 Q CA 1.533 57.243 55.803 -0.156 0.000 0.845 76 Q CB -0.436 28.061 28.738 -0.401 0.000 0.907 76 Q HN 0.723 nan 8.270 nan 0.000 0.439 77 A N -0.654 122.148 122.820 -0.029 0.000 1.975 77 A HA -0.064 4.114 4.320 -0.237 0.000 0.215 77 A C 2.127 179.659 177.584 -0.086 0.000 1.170 77 A CA 1.358 53.383 52.037 -0.020 0.000 0.656 77 A CB -0.499 18.502 19.000 0.002 0.000 0.821 77 A HN 0.275 nan 8.150 nan 0.000 0.449 78 T N -0.168 114.277 114.554 -0.181 0.000 2.821 78 T HA -0.016 4.192 4.350 -0.237 0.000 0.267 78 T C 1.941 176.306 174.700 -0.558 0.000 1.046 78 T CA 1.381 63.228 62.100 -0.422 0.000 1.139 78 T CB -0.452 68.104 68.868 -0.520 0.000 0.871 78 T HN 0.565 nan 8.240 nan 0.000 0.454 79 G N 1.179 109.785 108.800 -0.322 0.000 2.480 79 G HA2 -0.210 3.607 3.960 -0.237 0.000 0.216 79 G HA3 -0.210 3.607 3.960 -0.237 0.000 0.216 79 G C 1.691 176.518 174.900 -0.121 0.000 1.200 79 G CA 1.053 46.038 45.100 -0.192 0.000 0.782 79 G HN 0.415 nan 8.290 nan 0.000 0.554 80 V N -0.474 119.357 119.914 -0.139 0.000 2.324 80 V HA -0.222 3.756 4.120 -0.237 0.000 0.250 80 V C 2.257 178.313 176.094 -0.063 0.000 1.060 80 V CA 2.158 64.305 62.300 -0.254 0.000 1.042 80 V CB -0.557 31.005 31.823 -0.435 0.000 0.650 80 V HN 0.617 nan 8.190 nan 0.000 0.450 81 W N -0.372 120.829 121.300 -0.165 0.000 2.379 81 W HA -0.144 4.373 4.660 -0.239 0.000 0.307 81 W C 2.289 178.685 176.519 -0.205 0.000 1.200 81 W CA 1.344 58.588 57.345 -0.169 0.000 1.297 81 W CB -0.249 29.108 29.460 -0.172 0.000 1.140 81 W HN 0.194 nan 8.180 nan 0.000 0.507 82 F N 0.813 120.675 119.950 -0.146 0.000 2.043 82 F HA -0.238 4.150 4.527 -0.231 0.000 0.297 82 F C 2.579 177.635 175.800 -1.240 0.000 1.121 82 F CA 1.521 59.054 58.000 -0.778 0.000 1.199 82 F CB -1.856 36.804 39.000 -0.566 0.000 0.968 82 F HN 0.001 nan 8.300 nan 0.000 0.478 83 A N -0.052 122.477 122.820 -0.486 0.000 1.884 83 A HA -0.324 3.854 4.320 -0.237 0.000 0.219 83 A C 2.256 179.690 177.584 -0.250 0.000 1.197 83 A CA 2.551 54.446 52.037 -0.236 0.000 0.637 83 A CB -0.880 18.296 19.000 0.294 0.000 0.827 83 A HN 0.261 nan 8.150 nan 0.000 0.450 84 K N 0.134 120.438 120.400 -0.160 0.000 1.991 84 K HA -0.190 3.988 4.320 -0.237 0.000 0.212 84 K C 2.026 178.292 176.600 -0.557 0.000 1.049 84 K CA 2.393 58.524 56.287 -0.260 0.000 0.932 84 K CB -0.432 31.844 32.500 -0.373 0.000 0.717 84 K HN 0.369 nan 8.250 nan 0.000 0.441 85 K N -0.742 119.124 120.400 -0.890 0.000 2.103 85 K HA -0.098 4.079 4.320 -0.237 0.000 0.207 85 K C 1.939 178.118 176.600 -0.701 0.000 1.048 85 K CA 1.395 57.060 56.287 -1.037 0.000 0.930 85 K CB -0.311 31.222 32.500 -1.612 0.000 0.716 85 K HN 0.067 nan 8.250 nan 0.000 0.444 86 F N 1.082 120.571 119.950 -0.769 0.000 2.043 86 F HA -0.260 4.126 4.527 -0.234 0.000 0.297 86 F C 2.706 178.412 175.800 -0.157 0.000 1.121 86 F CA 1.837 59.514 58.000 -0.538 0.000 1.199 86 F CB -1.878 36.628 39.000 -0.824 0.000 0.968 86 F HN 0.291 nan 8.300 nan 0.000 0.478 87 T N -1.523 113.012 114.554 -0.033 0.000 2.822 87 T HA -0.221 3.986 4.350 -0.237 0.000 0.270 87 T C 1.541 176.156 174.700 -0.142 0.000 1.064 87 T CA 1.967 63.965 62.100 -0.172 0.000 1.131 87 T CB -0.384 68.174 68.868 -0.516 0.000 0.858 87 T HN 0.465 nan 8.240 nan 0.000 0.483 88 E N 0.043 120.143 120.200 -0.166 0.000 2.307 88 E HA 0.125 4.333 4.350 -0.237 0.000 0.195 88 E C 1.934 178.501 176.600 -0.056 0.000 0.975 88 E CA 0.279 56.600 56.400 -0.132 0.000 0.878 88 E CB 0.035 29.595 29.700 -0.234 0.000 0.845 88 E HN 0.399 nan 8.360 nan 0.000 0.488 89 N N 0.045 118.730 118.700 -0.026 0.000 2.395 89 N HA -0.057 4.540 4.740 -0.237 0.000 0.175 89 N C -0.186 175.463 175.510 0.231 0.000 1.029 89 N CA 0.147 53.240 53.050 0.071 0.000 0.897 89 N CB 0.016 38.485 38.487 -0.030 0.000 0.991 89 N HN 0.088 nan 8.380 nan 0.000 0.441 90 Y N 0.875 121.311 120.300 0.225 0.000 2.721 90 Y HA 0.211 4.618 4.550 -0.238 0.000 0.329 90 Y C 1.568 177.495 175.900 0.044 0.000 1.211 90 Y CA 0.799 58.969 58.100 0.116 0.000 1.512 90 Y CB -0.052 38.445 38.460 0.062 0.000 1.249 90 Y HN 0.327 nan 8.280 nan 0.000 0.549 91 G N 4.185 112.403 108.800 -0.970 0.000 2.189 91 G HA2 -0.313 3.505 3.960 -0.237 0.000 0.267 91 G HA3 -0.313 3.505 3.960 -0.237 0.000 0.267 91 G C 0.897 175.641 174.900 -0.260 0.000 0.975 91 G CA 0.749 45.463 45.100 -0.644 0.000 0.644 91 G HN 0.557 nan 8.290 nan 0.000 0.537 92 Q N -0.233 119.481 119.800 -0.144 0.000 2.252 92 Q HA 0.154 4.351 4.340 -0.237 0.000 0.195 92 Q C 1.139 177.121 176.000 -0.031 0.000 0.974 92 Q CA 1.141 56.909 55.803 -0.059 0.000 0.846 92 Q CB -0.298 28.424 28.738 -0.027 0.000 0.943 92 Q HN 0.616 nan 8.270 nan 0.000 0.516 93 N N 2.898 121.608 118.700 0.017 0.000 2.426 93 N HA 0.093 4.691 4.740 -0.237 0.000 0.257 93 N C -1.860 173.669 175.510 0.031 0.000 1.002 93 N CA -1.452 51.636 53.050 0.064 0.000 0.942 93 N CB 1.463 40.047 38.487 0.162 0.000 1.112 93 N HN -0.161 nan 8.380 nan 0.000 0.499 94 P HA -0.204 nan 4.420 nan 0.000 0.215 94 P C 1.119 178.406 177.300 -0.021 0.000 1.153 94 P CA 1.026 64.104 63.100 -0.037 0.000 0.853 94 P CB 0.298 31.980 31.700 -0.031 0.000 0.788 95 S N -0.949 114.763 115.700 0.021 0.000 2.354 95 S HA -0.172 4.155 4.470 -0.237 0.000 0.219 95 S C 1.857 176.490 174.600 0.053 0.000 1.035 95 S CA 1.042 59.258 58.200 0.026 0.000 1.037 95 S CB -1.263 61.957 63.200 0.033 0.000 0.956 95 S HN 0.075 nan 8.310 nan 0.000 0.428 96 F N 1.690 121.646 119.950 0.011 0.000 2.069 96 F HA -0.172 4.213 4.527 -0.236 0.000 0.298 96 F C 2.861 178.689 175.800 0.046 0.000 1.113 96 F CA 2.227 60.260 58.000 0.054 0.000 1.214 96 F CB -0.778 38.336 39.000 0.190 0.000 0.978 96 F HN 0.446 nan 8.300 nan 0.000 0.474 97 T N -0.615 113.872 114.554 -0.112 0.000 2.788 97 T HA -0.193 4.015 4.350 -0.237 0.000 0.268 97 T C 2.064 176.684 174.700 -0.134 0.000 1.044 97 T CA 1.297 63.277 62.100 -0.200 0.000 1.139 97 T CB -0.843 67.755 68.868 -0.450 0.000 0.867 97 T HN 0.361 nan 8.240 nan 0.000 0.454 98 A N 1.641 124.394 122.820 -0.111 0.000 1.896 98 A HA -0.067 4.111 4.320 -0.237 0.000 0.220 98 A C 2.379 179.904 177.584 -0.099 0.000 1.206 98 A CA 2.147 54.135 52.037 -0.083 0.000 0.647 98 A CB -1.050 17.910 19.000 -0.066 0.000 0.828 98 A HN 0.645 nan 8.150 nan 0.000 0.455 99 I N -0.701 119.778 120.570 -0.152 0.000 2.179 99 I HA -0.227 3.800 4.170 -0.237 0.000 0.242 99 I C 2.339 178.314 176.117 -0.238 0.000 1.088 99 I CA 1.136 62.328 61.300 -0.181 0.000 1.357 99 I CB -0.243 37.639 38.000 -0.196 0.000 1.051 99 I HN 0.291 nan 8.210 nan 0.000 0.409 100 L N 0.173 121.177 121.223 -0.365 0.000 2.376 100 L HA -0.154 4.043 4.340 -0.237 0.000 0.219 100 L C 1.160 177.943 176.870 -0.146 0.000 1.133 100 L CA 1.081 55.736 54.840 -0.309 0.000 0.816 100 L CB -0.411 41.367 42.059 -0.467 0.000 0.933 100 L HN 0.297 nan 8.230 nan 0.000 0.449 101 D N -1.442 118.920 120.400 -0.064 0.000 2.340 101 D HA 0.013 4.510 4.640 -0.237 0.000 0.220 101 D C 1.537 177.816 176.300 -0.035 0.000 1.039 101 D CA 0.449 54.441 54.000 -0.013 0.000 0.866 101 D CB 0.694 41.511 40.800 0.028 0.000 0.913 101 D HN 0.220 nan 8.370 nan 0.000 0.523 102 S N -1.344 114.324 115.700 -0.054 0.000 2.784 102 S HA 0.251 4.579 4.470 -0.237 0.000 0.266 102 S C 0.664 175.245 174.600 -0.031 0.000 1.079 102 S CA -0.244 57.934 58.200 -0.038 0.000 0.989 102 S CB 1.279 64.458 63.200 -0.035 0.000 0.926 102 S HN 0.019 nan 8.310 nan 0.000 0.497 103 M N 1.944 121.517 119.600 -0.045 0.000 2.572 103 M HA 0.544 4.882 4.480 -0.237 0.000 0.299 103 M C -1.968 174.316 176.300 -0.026 0.000 1.205 103 M CA -0.662 54.629 55.300 -0.015 0.000 0.876 103 M CB 1.661 34.263 32.600 0.003 0.000 1.728 103 M HN -0.143 nan 8.290 nan 0.000 0.458 104 D N 1.933 122.348 120.400 0.025 0.000 2.193 104 D HA 0.685 5.183 4.640 -0.237 0.000 0.249 104 D C -0.769 175.572 176.300 0.068 0.000 1.034 104 D CA -0.122 53.881 54.000 0.006 0.000 0.902 104 D CB 1.759 42.576 40.800 0.028 0.000 1.182 104 D HN 0.386 nan 8.370 nan 0.000 0.436 105 I N 0.770 121.369 120.570 0.049 0.000 2.530 105 I HA 0.343 4.371 4.170 -0.237 0.000 0.297 105 I C -0.728 175.507 176.117 0.197 0.000 1.011 105 I CA -0.772 60.662 61.300 0.222 0.000 1.107 105 I CB 1.343 39.432 38.000 0.150 0.000 1.285 105 I HN 0.104 nan 8.210 nan 0.000 0.436 106 F N 6.457 126.640 119.950 0.389 0.000 2.382 106 F HA 0.447 4.831 4.527 -0.239 0.000 0.361 106 F C -0.540 175.255 175.800 -0.009 0.000 1.109 106 F CA -0.590 57.590 58.000 0.300 0.000 1.031 106 F CB 1.405 40.719 39.000 0.524 0.000 1.234 106 F HN 0.160 nan 8.300 nan 0.000 0.445 107 L N 4.149 125.511 121.223 0.232 0.000 2.280 107 L HA 0.455 4.652 4.340 -0.237 0.000 0.287 107 L C -0.498 176.353 176.870 -0.032 0.000 1.023 107 L CA -0.285 54.636 54.840 0.136 0.000 0.819 107 L CB 1.172 43.535 42.059 0.507 0.000 1.212 107 L HN 0.595 nan 8.230 nan 0.000 0.420 108 E N 5.207 125.293 120.200 -0.191 0.000 2.325 108 E HA 0.250 4.458 4.350 -0.237 0.000 0.248 108 E C 0.273 176.847 176.600 -0.043 0.000 0.912 108 E CA -0.264 56.066 56.400 -0.117 0.000 0.782 108 E CB 0.874 30.468 29.700 -0.177 0.000 1.264 108 E HN 0.688 nan 8.360 nan 0.000 0.417 109 I N 2.313 122.886 120.570 0.004 0.000 2.400 109 I HA -0.003 4.024 4.170 -0.237 0.000 0.248 109 I C 0.642 176.727 176.117 -0.053 0.000 1.109 109 I CA 0.629 61.919 61.300 -0.017 0.000 1.425 109 I CB 0.239 38.241 38.000 0.004 0.000 1.094 109 I HN 0.240 nan 8.210 nan 0.000 0.425 110 V N 1.340 121.258 119.914 0.006 0.000 2.320 110 V HA 0.196 4.174 4.120 -0.237 0.000 0.268 110 V C 0.871 177.028 176.094 0.104 0.000 1.021 110 V CA -0.177 62.120 62.300 -0.005 0.000 0.813 110 V CB 0.577 32.387 31.823 -0.022 0.000 1.054 110 V HN 0.142 nan 8.190 nan 0.000 0.444 111 T N 0.899 115.514 114.554 0.102 0.000 2.857 111 T HA -0.062 4.145 4.350 -0.237 0.000 0.266 111 T C 1.016 175.810 174.700 0.157 0.000 1.048 111 T CA 1.315 63.507 62.100 0.155 0.000 1.139 111 T CB -0.077 68.901 68.868 0.184 0.000 0.874 111 T HN 0.665 nan 8.240 nan 0.000 0.455 112 N N 1.323 120.116 118.700 0.156 0.000 2.776 112 N HA 0.132 4.730 4.740 -0.237 0.000 0.245 112 N C -2.441 173.212 175.510 0.239 0.000 1.121 112 N CA -1.892 51.276 53.050 0.196 0.000 0.852 112 N CB 1.833 40.446 38.487 0.211 0.000 1.142 112 N HN 0.020 nan 8.380 nan 0.000 0.514 113 P HA -0.025 nan 4.420 nan 0.000 0.217 113 P C 0.852 178.296 177.300 0.241 0.000 1.154 113 P CA 0.968 64.203 63.100 0.224 0.000 0.841 113 P CB 0.433 32.253 31.700 0.199 0.000 0.788 114 N N -0.069 118.760 118.700 0.214 0.000 2.018 114 N HA -0.154 4.443 4.740 -0.237 0.000 0.196 114 N C 2.107 177.760 175.510 0.240 0.000 1.043 114 N CA 1.545 54.710 53.050 0.192 0.000 0.856 114 N CB -0.765 37.825 38.487 0.171 0.000 1.042 114 N HN 0.137 nan 8.380 nan 0.000 0.423 115 G N 0.516 109.510 108.800 0.322 0.000 2.421 115 G HA2 -0.267 3.551 3.960 -0.237 0.000 0.216 115 G HA3 -0.267 3.551 3.960 -0.237 0.000 0.216 115 G C 1.308 176.537 174.900 0.549 0.000 1.171 115 G CA 0.363 45.768 45.100 0.508 0.000 0.775 115 G HN 0.292 nan 8.290 nan 0.000 0.543 116 F N 2.245 122.393 119.950 0.329 0.000 2.065 116 F HA -0.116 4.298 4.527 -0.188 0.000 0.298 116 F C 2.913 178.914 175.800 0.335 0.000 1.112 116 F CA 1.902 60.090 58.000 0.313 0.000 1.212 116 F CB -0.100 39.005 39.000 0.176 0.000 0.975 116 F HN 0.234 nan 8.300 nan 0.000 0.476 117 A N -0.574 122.336 122.820 0.151 0.000 2.019 117 A HA -0.237 3.941 4.320 -0.237 0.000 0.219 117 A C 2.090 179.746 177.584 0.121 0.000 1.164 117 A CA 1.473 53.534 52.037 0.040 0.000 0.644 117 A CB -1.546 17.479 19.000 0.043 0.000 0.805 117 A HN 0.594 nan 8.150 nan 0.000 0.449 118 F N 1.348 121.319 119.950 0.034 0.000 2.234 118 F HA -0.170 4.237 4.527 -0.200 0.000 0.299 118 F C 2.734 178.558 175.800 0.039 0.000 1.087 118 F CA 1.984 59.968 58.000 -0.027 0.000 1.340 118 F CB -0.042 38.853 39.000 -0.175 0.000 1.031 118 F HN 0.366 nan 8.300 nan 0.000 0.500 119 T N -3.483 111.180 114.554 0.182 0.000 3.072 119 T HA -0.148 4.060 4.350 -0.237 0.000 0.266 119 T C 1.828 176.520 174.700 -0.012 0.000 1.127 119 T CA 1.229 63.401 62.100 0.120 0.000 1.107 119 T CB -0.529 68.552 68.868 0.354 0.000 0.910 119 T HN 0.396 nan 8.240 nan 0.000 0.513 120 H N 1.117 120.176 119.070 -0.018 0.000 2.361 120 H HA 0.185 4.667 4.556 -0.123 0.000 0.308 120 H C 2.651 177.921 175.328 -0.096 0.000 1.053 120 H CA 1.734 57.771 56.048 -0.018 0.000 1.377 120 H CB 0.212 29.895 29.762 -0.132 0.000 1.434 120 H HN 0.604 nan 8.280 nan 0.000 0.548 121 S N -0.857 114.814 115.700 -0.048 0.000 2.517 121 S HA 0.081 4.409 4.470 -0.237 0.000 0.214 121 S C 1.345 175.796 174.600 -0.249 0.000 0.991 121 S CA 0.323 58.452 58.200 -0.120 0.000 0.906 121 S CB 0.961 64.112 63.200 -0.083 0.000 0.789 121 S HN 0.219 nan 8.310 nan 0.000 0.513 122 E N 0.877 120.813 120.200 -0.439 0.000 3.635 122 E HA 0.378 4.585 4.350 -0.237 0.000 0.183 122 E C -0.703 175.605 176.600 -0.487 0.000 1.263 122 E CA -0.079 55.952 56.400 -0.614 0.000 1.427 122 E CB 0.572 29.395 29.700 -1.462 0.000 1.724 122 E HN 0.314 nan 8.360 nan 0.000 0.520 123 N N 0.227 118.592 118.700 -0.558 0.000 2.480 123 N HA 0.179 4.777 4.740 -0.237 0.000 0.289 123 N C -0.351 175.123 175.510 -0.060 0.000 1.073 123 N CA -0.176 52.769 53.050 -0.174 0.000 0.885 123 N CB 1.449 39.972 38.487 0.060 0.000 1.421 123 N HN -0.079 nan 8.380 nan 0.000 0.503 124 R N 3.096 123.533 120.500 -0.106 0.000 2.237 124 R HA 0.225 4.423 4.340 -0.237 0.000 0.219 124 R C 0.566 176.782 176.300 -0.140 0.000 1.080 124 R CA 1.211 57.192 56.100 -0.198 0.000 0.995 124 R CB -0.237 29.872 30.300 -0.318 0.000 0.875 124 R HN 0.694 nan 8.270 nan 0.000 0.462 125 L N -0.360 120.858 121.223 -0.009 0.000 2.910 125 L HA 0.222 4.419 4.340 -0.237 0.000 0.252 125 L C 0.005 176.899 176.870 0.040 0.000 1.195 125 L CA -0.537 54.291 54.840 -0.021 0.000 1.003 125 L CB -0.036 42.021 42.059 -0.003 0.000 1.328 125 L HN 0.205 nan 8.230 nan 0.000 0.540 126 W N 2.853 124.182 121.300 0.048 0.000 2.308 126 W HA 0.006 4.512 4.660 -0.257 0.000 0.324 126 W C 1.118 177.674 176.519 0.062 0.000 1.387 126 W CA 0.171 57.596 57.345 0.133 0.000 1.250 126 W CB 0.766 30.459 29.460 0.388 0.000 1.257 126 W HN 0.322 nan 8.180 nan 0.000 0.554 127 R N 3.147 123.298 120.500 -0.580 0.000 2.307 127 R HA 0.190 4.387 4.340 -0.237 0.000 0.200 127 R C -0.175 175.969 176.300 -0.259 0.000 0.893 127 R CA 0.141 56.026 56.100 -0.358 0.000 1.042 127 R CB 0.287 30.314 30.300 -0.454 0.000 1.059 127 R HN 0.207 nan 8.270 nan 0.000 0.530 128 K N 0.978 121.025 120.400 -0.589 0.000 2.245 128 K HA 0.244 4.421 4.320 -0.237 0.000 0.234 128 K C -0.046 176.730 176.600 0.293 0.000 1.021 128 K CA -0.415 55.803 56.287 -0.114 0.000 0.898 128 K CB 1.525 33.917 32.500 -0.180 0.000 1.163 128 K HN 0.072 nan 8.250 nan 0.000 0.459 129 T N -1.198 113.517 114.554 0.268 0.000 2.753 129 T HA 0.190 4.397 4.350 -0.237 0.000 0.309 129 T C 0.633 175.468 174.700 0.226 0.000 1.043 129 T CA -0.475 61.781 62.100 0.259 0.000 0.964 129 T CB 0.418 69.376 68.868 0.151 0.000 1.206 129 T HN 0.409 nan 8.240 nan 0.000 0.528 130 R N 0.818 121.312 120.500 -0.011 0.000 2.700 130 R HA 0.256 4.454 4.340 -0.237 0.000 0.399 130 R C 0.428 176.402 176.300 -0.544 0.000 1.115 130 R CA -0.263 55.693 56.100 -0.240 0.000 1.058 130 R CB -0.125 29.996 30.300 -0.298 0.000 1.389 130 R HN 0.801 nan 8.270 nan 0.000 0.582 131 S N 0.125 115.450 115.700 -0.625 0.000 2.531 131 S HA 0.280 4.608 4.470 -0.237 0.000 0.279 131 S C 0.894 175.199 174.600 -0.491 0.000 1.305 131 S CA -0.631 56.934 58.200 -1.059 0.000 1.058 131 S CB 1.068 63.927 63.200 -0.568 0.000 0.899 131 S HN 0.144 nan 8.310 nan 0.000 0.493 132 V N 1.076 120.722 119.914 -0.447 0.000 3.463 132 V HA 0.897 4.875 4.120 -0.237 0.000 0.302 132 V C 0.091 176.166 176.094 -0.033 0.000 1.097 132 V CA -0.184 62.030 62.300 -0.145 0.000 1.003 132 V CB -0.145 31.636 31.823 -0.071 0.000 1.229 132 V HN 1.463 nan 8.190 nan 0.000 0.444 133 T N -1.615 112.950 114.554 0.019 0.000 0.541 133 T HA 0.220 4.428 4.350 -0.237 0.000 0.774 133 T C -0.192 174.526 174.700 0.030 0.000 0.992 133 T CA 0.331 62.459 62.100 0.048 0.000 4.077 133 T CB -1.939 66.982 68.868 0.088 0.000 2.303 133 T HN 2.786 nan 8.240 nan 0.000 0.398 134 S N 0.468 116.190 115.700 0.038 0.000 2.395 134 S HA 0.220 4.548 4.470 -0.237 0.000 0.292 134 S C -0.196 174.406 174.600 0.003 0.000 0.717 134 S CA 0.093 58.304 58.200 0.019 0.000 1.431 134 S CB -0.518 62.659 63.200 -0.039 0.000 1.757 134 S HN 1.800 nan 8.310 nan 0.000 0.421 135 S N 2.152 117.846 115.700 -0.010 0.000 4.183 135 S HA 0.544 4.871 4.470 -0.237 0.000 0.195 135 S C -0.438 174.139 174.600 -0.039 0.000 1.421 135 S CA -0.024 58.168 58.200 -0.013 0.000 0.920 135 S CB -0.208 62.989 63.200 -0.006 0.000 1.525 135 S HN 0.650 nan 8.310 nan 0.000 0.447 136 S N 1.914 117.592 115.700 -0.037 0.000 2.540 136 S HA 0.494 4.822 4.470 -0.237 0.000 0.275 136 S C 0.310 174.887 174.600 -0.039 0.000 1.123 136 S CA -0.765 57.401 58.200 -0.055 0.000 0.907 136 S CB 1.030 64.176 63.200 -0.090 0.000 1.081 136 S HN 0.458 nan 8.310 nan 0.000 0.476 137 L N -0.866 120.333 121.223 -0.040 0.000 2.840 137 L HA 0.553 4.750 4.340 -0.237 0.000 0.249 137 L C 0.021 176.870 176.870 -0.035 0.000 1.119 137 L CA 0.147 54.967 54.840 -0.033 0.000 0.930 137 L CB -0.879 41.162 42.059 -0.031 0.000 1.295 137 L HN 0.451 nan 8.230 nan 0.000 0.534 138 c N 2.256 120.824 118.600 -0.053 0.000 2.301 138 c HA 0.735 5.163 4.570 -0.237 0.000 0.323 138 c C 0.457 174.508 174.090 -0.065 0.000 1.265 138 c CA -0.722 55.571 56.329 -0.061 0.000 1.503 138 c CB 1.858 44.297 42.510 -0.119 0.000 2.195 138 c HN 0.249 nan 8.230 nan 0.000 0.477 139 V N 5.096 125.004 119.914 -0.009 0.000 2.815 139 V HA 0.999 4.977 4.120 -0.237 0.000 0.314 139 V C 0.065 176.230 176.094 0.118 0.000 1.064 139 V CA 1.054 63.344 62.300 -0.017 0.000 0.952 139 V CB 1.501 33.256 31.823 -0.113 0.000 1.020 139 V HN 1.640 nan 8.190 nan 0.000 0.439 140 G N 3.304 112.151 108.800 0.078 0.000 2.721 140 G HA2 0.058 3.876 3.960 -0.237 0.000 0.686 140 G HA3 0.058 3.876 3.960 -0.237 0.000 0.686 140 G C -1.105 173.923 174.900 0.213 0.000 1.236 140 G CA -0.336 44.858 45.100 0.157 0.000 0.786 140 G HN 1.525 nan 8.290 nan 0.000 0.616 141 V N 1.968 121.988 119.914 0.177 0.000 2.581 141 V HA 0.504 4.481 4.120 -0.237 0.000 0.303 141 V C 0.314 176.469 176.094 0.102 0.000 1.041 141 V CA -0.490 61.895 62.300 0.142 0.000 0.907 141 V CB 1.887 33.719 31.823 0.015 0.000 0.994 141 V HN 0.935 nan 8.190 nan 0.000 0.442 142 D N 3.485 123.936 120.400 0.084 0.000 2.346 142 D HA 0.148 4.645 4.640 -0.237 0.000 0.267 142 D C 1.022 177.448 176.300 0.210 0.000 1.320 142 D CA 0.341 54.429 54.000 0.147 0.000 0.951 142 D CB 1.403 42.269 40.800 0.110 0.000 1.079 142 D HN 0.683 nan 8.370 nan 0.000 0.509 143 A N 4.271 127.238 122.820 0.246 0.000 2.216 143 A HA -0.159 4.019 4.320 -0.237 0.000 0.214 143 A C 1.680 179.497 177.584 0.388 0.000 1.160 143 A CA 0.468 52.643 52.037 0.230 0.000 0.725 143 A CB -0.234 18.879 19.000 0.189 0.000 0.784 143 A HN 0.522 nan 8.150 nan 0.000 0.472 144 N N -0.899 118.039 118.700 0.395 0.000 2.251 144 N HA 0.131 4.728 4.740 -0.237 0.000 0.217 144 N C 0.397 176.113 175.510 0.343 0.000 1.124 144 N CA 0.098 53.386 53.050 0.397 0.000 0.843 144 N CB 0.044 38.731 38.487 0.333 0.000 1.024 144 N HN 0.177 nan 8.380 nan 0.000 0.501 145 R N -0.817 119.881 120.500 0.329 0.000 2.642 145 R HA 0.357 4.554 4.340 -0.237 0.000 0.435 145 R C 0.383 176.859 176.300 0.294 0.000 1.046 145 R CA -0.079 56.167 56.100 0.242 0.000 1.103 145 R CB -0.289 30.098 30.300 0.146 0.000 1.425 145 R HN 0.150 nan 8.270 nan 0.000 0.586 146 N N -1.077 117.862 118.700 0.397 0.000 2.239 146 N HA 0.045 4.642 4.740 -0.237 0.000 0.208 146 N C -0.483 175.090 175.510 0.106 0.000 1.200 146 N CA -0.120 53.113 53.050 0.305 0.000 0.895 146 N CB 0.490 38.980 38.487 0.004 0.000 1.085 146 N HN -0.001 nan 8.380 nan 0.000 0.500 147 W N 1.851 123.162 121.300 0.017 0.000 2.126 147 W HA 0.171 4.687 4.660 -0.241 0.000 0.346 147 W C 0.459 176.973 176.519 -0.008 0.000 1.279 147 W CA -0.109 57.142 57.345 -0.157 0.000 1.259 147 W CB 0.192 29.540 29.460 -0.187 0.000 1.133 147 W HN -0.071 nan 8.180 nan 0.000 0.592 148 D N 1.488 121.990 120.400 0.171 0.000 2.524 148 D HA 0.446 4.944 4.640 -0.237 0.000 0.222 148 D C -0.924 175.578 176.300 0.337 0.000 1.142 148 D CA -0.010 54.114 54.000 0.208 0.000 0.973 148 D CB -0.295 40.573 40.800 0.113 0.000 1.025 148 D HN 0.374 nan 8.370 nan 0.000 0.519 149 A N 1.597 124.530 122.820 0.188 0.000 2.969 149 A HA 0.558 4.735 4.320 -0.237 0.000 0.303 149 A C 0.883 178.159 177.584 -0.514 0.000 1.198 149 A CA -0.233 51.780 52.037 -0.041 0.000 0.819 149 A CB 0.166 19.298 19.000 0.220 0.000 1.385 149 A HN 0.490 nan 8.150 nan 0.000 0.479 150 G N 0.526 108.929 108.800 -0.662 0.000 2.198 150 G HA2 -0.210 3.607 3.960 -0.237 0.000 0.260 150 G HA3 -0.210 3.607 3.960 -0.237 0.000 0.260 150 G C 0.192 174.902 174.900 -0.317 0.000 1.025 150 G CA 0.353 44.985 45.100 -0.780 0.000 0.769 150 G HN 1.851 nan 8.290 nan 0.000 0.507 151 F N 0.789 120.588 119.950 -0.253 0.000 2.623 151 F HA 0.308 4.692 4.527 -0.239 0.000 0.381 151 F C 1.627 177.285 175.800 -0.237 0.000 1.081 151 F CA 1.723 59.610 58.000 -0.188 0.000 1.293 151 F CB 0.315 39.228 39.000 -0.145 0.000 1.006 151 F HN 1.262 nan 8.300 nan 0.000 0.578 152 G N 3.616 111.531 108.800 -1.474 0.000 2.186 152 G HA2 -0.348 3.469 3.960 -0.237 0.000 0.266 152 G HA3 -0.348 3.469 3.960 -0.237 0.000 0.266 152 G C 0.503 175.101 174.900 -0.504 0.000 0.982 152 G CA 0.681 44.961 45.100 -1.367 0.000 0.670 152 G HN 0.755 nan 8.290 nan 0.000 0.533 153 K N 0.058 120.270 120.400 -0.313 0.000 2.209 153 K HA 0.726 4.904 4.320 -0.237 0.000 0.238 153 K C 1.007 177.569 176.600 -0.063 0.000 1.028 153 K CA -0.337 55.877 56.287 -0.123 0.000 0.935 153 K CB 0.656 33.119 32.500 -0.061 0.000 1.162 153 K HN 0.480 nan 8.250 nan 0.000 0.485 154 A N 0.062 122.876 122.820 -0.010 0.000 2.540 154 A HA 0.377 4.554 4.320 -0.237 0.000 0.239 154 A C 0.999 178.596 177.584 0.023 0.000 1.061 154 A CA 1.039 53.079 52.037 0.005 0.000 0.758 154 A CB -0.807 18.198 19.000 0.009 0.000 0.991 154 A HN 0.861 nan 8.150 nan 0.000 0.502 155 G N 0.039 108.846 108.800 0.011 0.000 2.211 155 G HA2 0.331 4.148 3.960 -0.237 0.000 0.201 155 G HA3 0.331 4.148 3.960 -0.237 0.000 0.201 155 G C 0.193 175.097 174.900 0.006 0.000 0.997 155 G CA 0.253 45.365 45.100 0.020 0.000 0.652 155 G HN 2.340 nan 8.290 nan 0.000 0.500 156 A N -0.090 122.734 122.820 0.007 0.000 2.398 156 A HA 0.870 5.048 4.320 -0.237 0.000 0.301 156 A C 0.018 177.643 177.584 0.068 0.000 1.041 156 A CA 0.648 52.708 52.037 0.038 0.000 0.711 156 A CB 1.535 20.566 19.000 0.051 0.000 1.240 156 A HN 1.693 nan 8.150 nan 0.000 0.420 157 S N 1.217 116.922 115.700 0.010 0.000 2.565 157 S HA 0.360 4.687 4.470 -0.237 0.000 0.274 157 S C 0.959 175.492 174.600 -0.111 0.000 1.309 157 S CA 0.209 58.398 58.200 -0.018 0.000 1.043 157 S CB 0.609 63.799 63.200 -0.016 0.000 0.939 157 S HN 0.918 nan 8.310 nan 0.000 0.504 158 S N 2.729 118.406 115.700 -0.039 0.000 2.528 158 S HA 0.108 4.436 4.470 -0.237 0.000 0.219 158 S C 0.700 175.312 174.600 0.020 0.000 0.985 158 S CA -0.045 58.136 58.200 -0.031 0.000 0.914 158 S CB -0.191 63.058 63.200 0.082 0.000 0.776 158 S HN 0.874 nan 8.310 nan 0.000 0.526 159 S N 1.657 117.336 115.700 -0.034 0.000 2.525 159 S HA 0.437 4.765 4.470 -0.237 0.000 0.290 159 S C -2.250 172.086 174.600 -0.440 0.000 1.152 159 S CA -1.486 56.610 58.200 -0.174 0.000 1.072 159 S CB 1.639 64.765 63.200 -0.123 0.000 1.027 159 S HN -0.097 nan 8.310 nan 0.000 0.500 160 P HA 0.039 nan 4.420 nan 0.000 0.220 160 P C 0.861 177.824 177.300 -0.562 0.000 1.148 160 P CA 0.696 63.062 63.100 -1.222 0.000 0.803 160 P CB -0.401 30.796 31.700 -0.839 0.000 0.782 161 c N -1.220 117.194 118.600 -0.310 0.000 2.522 161 c HA 0.152 4.580 4.570 -0.237 0.000 0.271 161 c C 1.598 175.612 174.090 -0.127 0.000 1.425 161 c CA -0.039 56.195 56.329 -0.158 0.000 1.751 161 c CB -1.892 40.554 42.510 -0.106 0.000 1.775 161 c HN 0.195 nan 8.230 nan 0.000 0.557 162 S N 0.910 116.525 115.700 -0.142 0.000 2.572 162 S HA 0.043 4.371 4.470 -0.237 0.000 0.279 162 S C 1.311 175.869 174.600 -0.070 0.000 1.341 162 S CA -0.181 57.973 58.200 -0.077 0.000 1.043 162 S CB 0.514 63.698 63.200 -0.027 0.000 0.887 162 S HN 0.447 nan 8.310 nan 0.000 0.516 163 E N 1.494 121.633 120.200 -0.102 0.000 2.107 163 E HA -0.086 4.122 4.350 -0.237 0.000 0.191 163 E C 1.763 178.300 176.600 -0.106 0.000 0.982 163 E CA 1.382 57.691 56.400 -0.152 0.000 0.809 163 E CB -0.290 29.310 29.700 -0.167 0.000 0.756 163 E HN 0.833 nan 8.360 nan 0.000 0.459 164 T N -1.668 112.848 114.554 -0.064 0.000 3.206 164 T HA 0.008 4.216 4.350 -0.237 0.000 0.253 164 T C 0.452 175.156 174.700 0.008 0.000 1.042 164 T CA -0.577 61.503 62.100 -0.033 0.000 0.931 164 T CB -0.607 68.219 68.868 -0.071 0.000 1.029 164 T HN -0.073 nan 8.240 nan 0.000 0.564 165 Y N 4.302 124.529 120.300 -0.121 0.000 2.717 165 Y HA 0.134 4.541 4.550 -0.239 0.000 0.330 165 Y C 1.134 176.972 175.900 -0.105 0.000 1.217 165 Y CA -0.622 57.365 58.100 -0.187 0.000 1.506 165 Y CB 0.439 38.807 38.460 -0.152 0.000 1.268 165 Y HN 0.530 nan 8.280 nan 0.000 0.561 166 H N 3.052 121.665 119.070 -0.761 0.000 2.652 166 H HA 0.517 4.931 4.556 -0.237 0.000 0.274 166 H C 0.838 175.824 175.328 -0.570 0.000 1.021 166 H CA -0.488 55.253 56.048 -0.513 0.000 1.187 166 H CB -0.208 29.276 29.762 -0.464 0.000 1.505 166 H HN 0.903 nan 8.280 nan 0.000 0.530 167 G N 1.293 109.336 108.800 -1.262 0.000 2.756 167 G HA2 -0.256 3.562 3.960 -0.237 0.000 0.678 167 G HA3 -0.256 3.562 3.960 -0.237 0.000 0.678 167 G C 0.525 175.426 174.900 0.002 0.000 1.349 167 G CA -0.273 44.590 45.100 -0.394 0.000 0.847 167 G HN 0.517 nan 8.290 nan 0.000 0.548 168 K N -0.696 119.721 120.400 0.028 0.000 2.361 168 K HA 0.282 4.459 4.320 -0.237 0.000 0.196 168 K C 0.752 177.526 176.600 0.289 0.000 1.039 168 K CA 1.491 57.907 56.287 0.216 0.000 1.001 168 K CB 0.484 33.118 32.500 0.224 0.000 0.795 168 K HN 1.397 nan 8.250 nan 0.000 0.495 169 Y N -2.080 118.243 120.300 0.038 0.000 2.641 169 Y HA 0.596 5.005 4.550 -0.235 0.000 0.333 169 Y C -1.237 174.187 175.900 -0.792 0.000 1.174 169 Y CA -1.980 55.914 58.100 -0.343 0.000 1.057 169 Y CB 0.611 38.959 38.460 -0.186 0.000 1.322 169 Y HN -0.022 nan 8.280 nan 0.000 0.457 170 A N 2.025 124.022 122.820 -1.371 0.000 2.540 170 A HA 0.261 4.439 4.320 -0.237 0.000 0.239 170 A C 0.518 177.788 177.584 -0.523 0.000 1.061 170 A CA 0.550 51.921 52.037 -1.110 0.000 0.758 170 A CB -1.118 17.332 19.000 -0.917 0.000 0.991 170 A HN 1.121 nan 8.150 nan 0.000 0.502 171 N N 0.357 118.753 118.700 -0.507 0.000 2.732 171 N HA -0.300 4.298 4.740 -0.237 0.000 0.250 171 N C 1.226 176.519 175.510 -0.361 0.000 1.097 171 N CA 0.954 53.738 53.050 -0.443 0.000 0.812 171 N CB -1.394 36.889 38.487 -0.341 0.000 1.148 171 N HN 0.919 nan 8.380 nan 0.000 0.572 172 S N -0.682 114.666 115.700 -0.587 0.000 2.387 172 S HA -0.187 4.141 4.470 -0.237 0.000 0.230 172 S C 0.752 175.166 174.600 -0.311 0.000 1.035 172 S CA 1.103 58.833 58.200 -0.783 0.000 1.014 172 S CB 0.057 62.497 63.200 -1.266 0.000 0.836 172 S HN 0.230 nan 8.310 nan 0.000 0.466 173 E N 1.111 121.152 120.200 -0.265 0.000 2.290 173 E HA 0.256 4.463 4.350 -0.237 0.000 0.277 173 E C 0.782 177.305 176.600 -0.130 0.000 1.035 173 E CA -0.243 56.078 56.400 -0.132 0.000 0.873 173 E CB 1.444 31.073 29.700 -0.119 0.000 1.029 173 E HN 0.094 nan 8.360 nan 0.000 0.419 174 V N 3.717 123.605 119.914 -0.043 0.000 2.809 174 V HA -0.204 3.774 4.120 -0.237 0.000 0.256 174 V C 1.397 177.454 176.094 -0.061 0.000 1.080 174 V CA 1.631 63.900 62.300 -0.052 0.000 1.102 174 V CB 0.025 31.836 31.823 -0.019 0.000 0.705 174 V HN 0.547 nan 8.190 nan 0.000 0.475 175 E N -0.495 119.686 120.200 -0.032 0.000 2.150 175 E HA -0.128 4.080 4.350 -0.237 0.000 0.193 175 E C 2.036 178.585 176.600 -0.084 0.000 0.985 175 E CA 1.419 57.816 56.400 -0.007 0.000 0.814 175 E CB -0.094 29.641 29.700 0.058 0.000 0.752 175 E HN 0.515 nan 8.360 nan 0.000 0.466 176 V N 0.240 120.021 119.914 -0.222 0.000 2.599 176 V HA -0.107 3.870 4.120 -0.237 0.000 0.245 176 V C 2.078 177.807 176.094 -0.608 0.000 1.046 176 V CA 1.219 63.192 62.300 -0.544 0.000 1.065 176 V CB -0.205 31.175 31.823 -0.739 0.000 0.703 176 V HN 0.079 nan 8.190 nan 0.000 0.464 177 K N 0.900 121.067 120.400 -0.389 0.000 2.057 177 K HA -0.129 4.049 4.320 -0.237 0.000 0.207 177 K C 2.348 178.838 176.600 -0.183 0.000 1.049 177 K CA 1.644 57.760 56.287 -0.284 0.000 0.931 177 K CB -0.406 31.992 32.500 -0.171 0.000 0.714 177 K HN 0.446 nan 8.250 nan 0.000 0.440 178 S N 0.787 116.415 115.700 -0.121 0.000 2.380 178 S HA -0.228 4.100 4.470 -0.237 0.000 0.229 178 S C 1.813 176.412 174.600 -0.002 0.000 1.050 178 S CA 1.815 59.991 58.200 -0.040 0.000 1.100 178 S CB -0.527 62.654 63.200 -0.032 0.000 0.984 178 S HN 0.167 nan 8.310 nan 0.000 0.434 179 I N 1.563 122.096 120.570 -0.062 0.000 2.099 179 I HA -0.139 3.889 4.170 -0.237 0.000 0.239 179 I C 2.414 178.495 176.117 -0.060 0.000 1.066 179 I CA 0.723 61.973 61.300 -0.085 0.000 1.324 179 I CB -1.386 36.556 38.000 -0.095 0.000 1.037 179 I HN 0.095 nan 8.210 nan 0.000 0.401 180 V N 0.879 120.660 119.914 -0.222 0.000 2.250 180 V HA -0.353 3.624 4.120 -0.237 0.000 0.250 180 V C 2.244 178.364 176.094 0.044 0.000 1.060 180 V CA 2.328 64.524 62.300 -0.173 0.000 1.030 180 V CB -0.804 30.717 31.823 -0.503 0.000 0.643 180 V HN 0.388 nan 8.190 nan 0.000 0.445 181 D N -0.962 119.461 120.400 0.037 0.000 2.123 181 D HA -0.178 4.319 4.640 -0.237 0.000 0.196 181 D C 1.852 178.221 176.300 0.114 0.000 0.992 181 D CA 1.463 55.510 54.000 0.080 0.000 0.833 181 D CB -0.279 40.564 40.800 0.072 0.000 0.954 181 D HN 0.496 nan 8.370 nan 0.000 0.455 182 F N 0.909 120.867 119.950 0.012 0.000 2.060 182 F HA -0.184 4.202 4.527 -0.235 0.000 0.295 182 F C 2.322 178.137 175.800 0.026 0.000 1.120 182 F CA 1.025 59.043 58.000 0.030 0.000 1.205 182 F CB -0.320 38.679 39.000 -0.001 0.000 0.986 182 F HN -0.238 nan 8.300 nan 0.000 0.470 183 V N 1.192 121.050 119.914 -0.093 0.000 2.332 183 V HA -0.318 3.660 4.120 -0.237 0.000 0.248 183 V C 2.305 178.418 176.094 0.032 0.000 1.055 183 V CA 2.078 64.240 62.300 -0.230 0.000 1.038 183 V CB -0.637 31.076 31.823 -0.183 0.000 0.651 183 V HN 0.300 nan 8.190 nan 0.000 0.450 184 K N -0.122 120.332 120.400 0.091 0.000 2.365 184 K HA -0.062 4.115 4.320 -0.237 0.000 0.199 184 K C 1.743 178.384 176.600 0.069 0.000 1.045 184 K CA 0.786 57.139 56.287 0.109 0.000 0.962 184 K CB -0.263 32.316 32.500 0.132 0.000 0.759 184 K HN 0.473 nan 8.250 nan 0.000 0.469 185 N N 0.400 119.118 118.700 0.031 0.000 2.220 185 N HA -0.108 4.490 4.740 -0.237 0.000 0.182 185 N C 1.758 177.271 175.510 0.005 0.000 1.023 185 N CA 0.921 53.976 53.050 0.009 0.000 0.856 185 N CB -0.466 38.012 38.487 -0.015 0.000 0.997 185 N HN 0.385 nan 8.380 nan 0.000 0.429 186 H N 0.118 119.128 119.070 -0.101 0.000 2.290 186 H HA -0.043 4.371 4.556 -0.237 0.000 0.298 186 H C 1.162 176.481 175.328 -0.014 0.000 1.087 186 H CA 2.422 58.423 56.048 -0.078 0.000 1.291 186 H CB -0.450 29.266 29.762 -0.077 0.000 1.369 186 H HN 0.311 nan 8.280 nan 0.000 0.492 187 G N -0.058 108.887 108.800 0.242 0.000 2.166 187 G HA2 -0.358 3.460 3.960 -0.237 0.000 0.260 187 G HA3 -0.358 3.460 3.960 -0.237 0.000 0.260 187 G C 0.496 175.512 174.900 0.193 0.000 0.986 187 G CA 0.757 45.964 45.100 0.177 0.000 0.683 187 G HN 0.611 nan 8.290 nan 0.000 0.527 188 N N -0.581 118.362 118.700 0.404 0.000 2.553 188 N HA 0.375 4.972 4.740 -0.237 0.000 0.298 188 N C -0.589 174.923 175.510 0.003 0.000 1.596 188 N CA -0.582 52.585 53.050 0.196 0.000 0.910 188 N CB -0.000 38.520 38.487 0.055 0.000 1.336 188 N HN 0.165 nan 8.380 nan 0.000 0.497 189 F N 1.297 121.364 119.950 0.196 0.000 2.421 189 F HA 0.285 4.670 4.527 -0.237 0.000 0.358 189 F C 1.590 177.487 175.800 0.162 0.000 1.115 189 F CA -0.224 57.864 58.000 0.146 0.000 1.160 189 F CB 1.190 40.267 39.000 0.129 0.000 1.123 189 F HN -0.026 nan 8.300 nan 0.000 0.508 190 K N 2.502 123.063 120.400 0.268 0.000 2.374 190 K HA 0.540 4.718 4.320 -0.237 0.000 0.202 190 K C -0.087 176.743 176.600 0.384 0.000 1.040 190 K CA 0.071 56.512 56.287 0.256 0.000 1.085 190 K CB 0.867 33.492 32.500 0.208 0.000 0.873 190 K HN 0.432 nan 8.250 nan 0.000 0.539 191 A N 1.232 124.343 122.820 0.485 0.000 2.515 191 A HA 0.734 4.912 4.320 -0.237 0.000 0.298 191 A C -1.947 176.063 177.584 0.711 0.000 1.059 191 A CA -0.629 51.754 52.037 0.577 0.000 0.698 191 A CB 1.359 20.665 19.000 0.509 0.000 1.289 191 A HN 0.181 nan 8.150 nan 0.000 0.404 192 F N 2.686 122.931 119.950 0.492 0.000 2.653 192 F HA 0.620 5.005 4.527 -0.237 0.000 0.327 192 F C -2.026 174.089 175.800 0.526 0.000 1.195 192 F CA -0.838 57.473 58.000 0.519 0.000 0.993 192 F CB 1.495 40.703 39.000 0.347 0.000 1.259 192 F HN 0.365 nan 8.300 nan 0.000 0.478 193 L N 4.278 125.840 121.223 0.564 0.000 2.346 193 L HA 0.621 4.818 4.340 -0.237 0.000 0.276 193 L C -0.323 176.811 176.870 0.441 0.000 1.006 193 L CA -0.952 54.231 54.840 0.571 0.000 0.817 193 L CB 1.649 44.046 42.059 0.564 0.000 1.272 193 L HN 0.509 nan 8.230 nan 0.000 0.421 194 S N 3.841 119.859 115.700 0.530 0.000 2.552 194 S HA 0.693 5.021 4.470 -0.237 0.000 0.314 194 S C -0.265 174.650 174.600 0.526 0.000 1.099 194 S CA -0.524 57.956 58.200 0.465 0.000 1.070 194 S CB 1.308 64.816 63.200 0.514 0.000 0.998 194 S HN 0.314 nan 8.310 nan 0.000 0.474 195 I N 4.197 124.988 120.570 0.368 0.000 2.353 195 I HA 0.459 4.487 4.170 -0.237 0.000 0.293 195 I C 0.371 176.611 176.117 0.205 0.000 0.992 195 I CA -0.247 61.261 61.300 0.347 0.000 1.268 195 I CB 0.497 38.621 38.000 0.207 0.000 1.387 195 I HN 0.587 nan 8.210 nan 0.000 0.478 196 H N 2.729 121.982 119.070 0.305 0.000 2.941 196 H HA 0.506 4.920 4.556 -0.237 0.000 0.344 196 H C -0.956 174.565 175.328 0.322 0.000 1.235 196 H CA -0.591 55.640 56.048 0.304 0.000 1.149 196 H CB 2.618 32.557 29.762 0.295 0.000 1.885 196 H HN 0.556 nan 8.280 nan 0.000 0.558 197 S N 0.415 116.413 115.700 0.497 0.000 2.541 197 S HA 0.560 4.887 4.470 -0.237 0.000 0.280 197 S C -1.629 173.275 174.600 0.507 0.000 1.112 197 S CA -0.654 57.842 58.200 0.492 0.000 0.925 197 S CB 0.751 64.273 63.200 0.537 0.000 1.067 197 S HN 0.509 nan 8.310 nan 0.000 0.479 198 Y N 1.033 121.460 120.300 0.211 0.000 2.634 198 Y HA 0.846 5.254 4.550 -0.236 0.000 0.340 198 Y C 0.635 176.538 175.900 0.006 0.000 1.058 198 Y CA -0.507 57.646 58.100 0.087 0.000 1.081 198 Y CB 1.315 39.757 38.460 -0.030 0.000 1.295 198 Y HN 0.843 nan 8.280 nan 0.000 0.487 199 S N -1.973 113.759 115.700 0.053 0.000 4.278 199 S HA -0.143 4.184 4.470 -0.237 0.000 0.102 199 S C -0.467 173.985 174.600 -0.247 0.000 0.902 199 S CA -0.123 58.017 58.200 -0.100 0.000 0.932 199 S CB -1.677 61.393 63.200 -0.217 0.000 0.606 199 S HN 0.963 nan 8.310 nan 0.000 0.761 200 Q N 1.117 120.669 119.800 -0.414 0.000 2.432 200 Q HA -0.071 4.127 4.340 -0.237 0.000 0.349 200 Q C -1.143 174.317 176.000 -0.900 0.000 1.441 200 Q CA 1.209 56.236 55.803 -1.295 0.000 0.926 200 Q CB -1.626 26.546 28.738 -0.943 0.000 1.124 200 Q HN 0.784 nan 8.270 nan 0.000 0.331 201 L N 1.322 122.272 121.223 -0.455 0.000 2.482 201 L HA 0.619 4.817 4.340 -0.237 0.000 0.263 201 L C -0.697 176.296 176.870 0.205 0.000 0.957 201 L CA -0.737 54.091 54.840 -0.020 0.000 0.836 201 L CB 1.920 43.933 42.059 -0.077 0.000 1.324 201 L HN 0.335 nan 8.230 nan 0.000 0.406 202 L N 4.122 125.484 121.223 0.231 0.000 2.295 202 L HA 0.529 4.727 4.340 -0.237 0.000 0.281 202 L C -1.496 175.476 176.870 0.171 0.000 1.018 202 L CA -0.656 54.202 54.840 0.030 0.000 0.841 202 L CB 1.377 43.360 42.059 -0.127 0.000 1.218 202 L HN 0.432 nan 8.230 nan 0.000 0.424 203 L N 5.549 126.857 121.223 0.142 0.000 2.334 203 L HA 0.557 4.755 4.340 -0.237 0.000 0.276 203 L C -0.451 176.513 176.870 0.156 0.000 1.014 203 L CA -0.449 54.431 54.840 0.066 0.000 0.815 203 L CB 1.602 43.641 42.059 -0.033 0.000 1.268 203 L HN 0.394 nan 8.230 nan 0.000 0.428 204 Y N 0.940 121.209 120.300 -0.052 0.000 2.602 204 Y HA 0.835 5.243 4.550 -0.237 0.000 0.342 204 Y C -2.666 173.077 175.900 -0.261 0.000 1.029 204 Y CA -3.737 54.184 58.100 -0.298 0.000 1.080 204 Y CB -0.063 38.095 38.460 -0.503 0.000 1.284 204 Y HN 0.418 nan 8.280 nan 0.000 0.485 205 P HA 0.038 nan 4.420 nan 0.000 0.269 205 P C -1.209 175.858 177.300 -0.390 0.000 1.211 205 P CA 0.529 63.430 63.100 -0.333 0.000 0.781 205 P CB 0.347 31.663 31.700 -0.642 0.000 0.877 206 Y N -0.964 119.170 120.300 -0.278 0.000 2.602 206 Y HA 0.525 4.932 4.550 -0.238 0.000 0.330 206 Y C 1.790 177.556 175.900 -0.224 0.000 1.114 206 Y CA -0.540 57.404 58.100 -0.260 0.000 1.182 206 Y CB 1.459 39.685 38.460 -0.390 0.000 1.305 206 Y HN 0.386 nan 8.280 nan 0.000 0.502 207 G N -0.629 108.196 108.800 0.041 0.000 2.768 207 G HA2 -0.119 3.698 3.960 -0.237 0.000 0.201 207 G HA3 -0.119 3.698 3.960 -0.237 0.000 0.201 207 G C 0.695 175.616 174.900 0.035 0.000 1.089 207 G CA 0.162 45.289 45.100 0.047 0.000 0.787 207 G HN 0.759 nan 8.290 nan 0.000 0.547 208 Y N -0.079 120.222 120.300 0.003 0.000 2.457 208 Y HA 0.604 5.012 4.550 -0.238 0.000 0.263 208 Y C 0.427 176.285 175.900 -0.070 0.000 1.164 208 Y CA -0.025 58.055 58.100 -0.034 0.000 1.274 208 Y CB 0.139 38.574 38.460 -0.041 0.000 1.097 208 Y HN 0.003 nan 8.280 nan 0.000 0.523 209 T N -0.482 113.689 114.554 -0.637 0.000 2.821 209 T HA 0.317 4.525 4.350 -0.237 0.000 0.306 209 T C 0.683 175.218 174.700 -0.275 0.000 1.313 209 T CA 0.120 61.932 62.100 -0.479 0.000 1.012 209 T CB 1.505 69.929 68.868 -0.741 0.000 1.298 209 T HN 0.226 nan 8.240 nan 0.000 0.502 210 T N -0.445 114.013 114.554 -0.160 0.000 3.039 210 T HA 0.207 4.415 4.350 -0.237 0.000 0.250 210 T C 1.062 175.737 174.700 -0.042 0.000 1.052 210 T CA 0.048 62.099 62.100 -0.082 0.000 1.125 210 T CB -0.167 68.668 68.868 -0.056 0.000 0.908 210 T HN 0.621 nan 8.240 nan 0.000 0.473 211 Q N 1.799 121.571 119.800 -0.046 0.000 2.369 211 Q HA 0.090 4.288 4.340 -0.237 0.000 0.295 211 Q C -0.663 175.399 176.000 0.103 0.000 1.075 211 Q CA 0.332 56.146 55.803 0.019 0.000 0.941 211 Q CB 0.337 29.081 28.738 0.011 0.000 1.260 211 Q HN 0.352 nan 8.270 nan 0.000 0.417 212 S N 3.332 119.077 115.700 0.075 0.000 2.472 212 S HA 0.429 4.756 4.470 -0.237 0.000 0.303 212 S C -0.006 174.573 174.600 -0.035 0.000 1.099 212 S CA -0.957 57.252 58.200 0.016 0.000 1.077 212 S CB 0.386 63.588 63.200 0.005 0.000 1.031 212 S HN 0.566 nan 8.310 nan 0.000 0.487 213 I N 3.684 124.104 120.570 -0.251 0.000 2.826 213 I HA 0.223 4.250 4.170 -0.237 0.000 0.295 213 I C -1.617 174.430 176.117 -0.116 0.000 1.213 213 I CA -1.183 59.896 61.300 -0.369 0.000 1.436 213 I CB 0.040 37.529 38.000 -0.851 0.000 1.348 213 I HN 0.409 nan 8.210 nan 0.000 0.570 214 P HA -0.233 nan 4.420 nan 0.000 0.217 214 P C 0.578 177.885 177.300 0.012 0.000 1.162 214 P CA 1.632 64.749 63.100 0.029 0.000 0.901 214 P CB -0.154 31.587 31.700 0.067 0.000 0.793 215 D N -0.595 119.823 120.400 0.030 0.000 2.346 215 D HA -0.067 4.430 4.640 -0.237 0.000 0.248 215 D C 1.704 177.948 176.300 -0.093 0.000 1.173 215 D CA 0.143 54.145 54.000 0.003 0.000 0.878 215 D CB -0.071 40.761 40.800 0.053 0.000 0.919 215 D HN 0.213 nan 8.370 nan 0.000 0.513 216 K N 1.013 121.343 120.400 -0.117 0.000 2.059 216 K HA -0.165 4.012 4.320 -0.237 0.000 0.212 216 K C 1.699 178.215 176.600 -0.140 0.000 1.050 216 K CA 1.227 57.434 56.287 -0.133 0.000 0.927 216 K CB -0.224 32.259 32.500 -0.028 0.000 0.714 216 K HN 0.064 nan 8.250 nan 0.000 0.447 217 T N 0.731 115.249 114.554 -0.060 0.000 2.708 217 T HA -0.169 4.039 4.350 -0.237 0.000 0.266 217 T C 1.808 176.483 174.700 -0.041 0.000 1.037 217 T CA 1.791 63.874 62.100 -0.029 0.000 1.146 217 T CB -0.111 68.759 68.868 0.004 0.000 0.865 217 T HN 0.463 nan 8.240 nan 0.000 0.435 218 E N 0.146 120.332 120.200 -0.024 0.000 2.047 218 E HA -0.103 4.104 4.350 -0.237 0.000 0.191 218 E C 2.000 178.594 176.600 -0.009 0.000 0.987 218 E CA 0.850 57.276 56.400 0.044 0.000 0.799 218 E CB -0.099 29.703 29.700 0.170 0.000 0.752 218 E HN 0.245 nan 8.360 nan 0.000 0.449 219 L N 1.728 122.895 121.223 -0.094 0.000 2.093 219 L HA -0.135 4.062 4.340 -0.237 0.000 0.208 219 L C 2.285 179.012 176.870 -0.239 0.000 1.085 219 L CA 1.287 56.053 54.840 -0.123 0.000 0.755 219 L CB -0.843 40.916 42.059 -0.500 0.000 0.904 219 L HN 0.269 nan 8.230 nan 0.000 0.435 220 N N -0.314 118.187 118.700 -0.331 0.000 2.039 220 N HA -0.260 4.337 4.740 -0.237 0.000 0.193 220 N C 1.956 177.455 175.510 -0.018 0.000 1.044 220 N CA 1.559 54.581 53.050 -0.048 0.000 0.847 220 N CB 0.114 38.654 38.487 0.089 0.000 1.030 220 N HN 0.297 nan 8.380 nan 0.000 0.422 221 Q N 1.103 120.863 119.800 -0.067 0.000 2.050 221 Q HA -0.055 4.142 4.340 -0.237 0.000 0.202 221 Q C 2.059 177.922 176.000 -0.227 0.000 0.980 221 Q CA 1.339 57.071 55.803 -0.119 0.000 0.840 221 Q CB -0.822 27.864 28.738 -0.087 0.000 0.898 221 Q HN 0.206 nan 8.270 nan 0.000 0.424 222 V N 0.437 120.188 119.914 -0.272 0.000 2.392 222 V HA -0.270 3.707 4.120 -0.237 0.000 0.249 222 V C 2.108 177.971 176.094 -0.385 0.000 1.059 222 V CA 1.970 64.026 62.300 -0.406 0.000 1.051 222 V CB -0.935 30.550 31.823 -0.563 0.000 0.658 222 V HN 0.536 nan 8.190 nan 0.000 0.455 223 A N -0.403 122.245 122.820 -0.286 0.000 1.908 223 A HA -0.302 3.876 4.320 -0.237 0.000 0.218 223 A C 2.227 179.401 177.584 -0.683 0.000 1.181 223 A CA 2.379 54.218 52.037 -0.331 0.000 0.627 223 A CB -0.584 18.510 19.000 0.157 0.000 0.818 223 A HN 0.598 nan 8.150 nan 0.000 0.445 224 K N -0.147 119.835 120.400 -0.697 0.000 1.991 224 K HA -0.125 4.052 4.320 -0.237 0.000 0.212 224 K C 2.285 178.616 176.600 -0.448 0.000 1.049 224 K CA 1.904 57.733 56.287 -0.763 0.000 0.932 224 K CB -0.377 31.927 32.500 -0.328 0.000 0.717 224 K HN 0.354 nan 8.250 nan 0.000 0.441 225 S N 0.133 115.639 115.700 -0.323 0.000 2.365 225 S HA -0.202 4.126 4.470 -0.237 0.000 0.225 225 S C 2.007 176.468 174.600 -0.232 0.000 1.039 225 S CA 1.400 59.457 58.200 -0.237 0.000 1.033 225 S CB -0.497 62.565 63.200 -0.231 0.000 0.887 225 S HN 0.559 nan 8.310 nan 0.000 0.447 226 A N 0.469 123.118 122.820 -0.286 0.000 1.930 226 A HA 0.009 4.186 4.320 -0.237 0.000 0.217 226 A C 2.293 179.747 177.584 -0.215 0.000 1.175 226 A CA 1.162 53.051 52.037 -0.246 0.000 0.627 226 A CB -0.705 18.116 19.000 -0.298 0.000 0.815 226 A HN 0.349 nan 8.150 nan 0.000 0.443 227 V N -0.277 119.485 119.914 -0.254 0.000 2.515 227 V HA -0.191 3.786 4.120 -0.237 0.000 0.250 227 V C 2.966 178.985 176.094 -0.125 0.000 1.058 227 V CA 1.609 63.800 62.300 -0.183 0.000 1.064 227 V CB -0.796 30.953 31.823 -0.123 0.000 0.675 227 V HN 0.618 nan 8.190 nan 0.000 0.461 228 A N 0.094 122.837 122.820 -0.129 0.000 1.865 228 A HA -0.168 4.009 4.320 -0.237 0.000 0.217 228 A C 2.404 179.942 177.584 -0.076 0.000 1.191 228 A CA 2.170 54.158 52.037 -0.082 0.000 0.623 228 A CB -0.868 18.078 19.000 -0.089 0.000 0.826 228 A HN 0.589 nan 8.150 nan 0.000 0.444 229 A N -0.577 122.182 122.820 -0.102 0.000 2.015 229 A HA 0.037 4.215 4.320 -0.237 0.000 0.219 229 A C 2.151 179.685 177.584 -0.083 0.000 1.163 229 A CA 1.397 53.377 52.037 -0.094 0.000 0.646 229 A CB -0.538 18.392 19.000 -0.117 0.000 0.806 229 A HN 0.817 nan 8.150 nan 0.000 0.448 230 L N -1.374 119.789 121.223 -0.100 0.000 2.313 230 L HA 0.085 4.282 4.340 -0.237 0.000 0.214 230 L C 1.981 178.830 176.870 -0.034 0.000 1.119 230 L CA 1.528 56.314 54.840 -0.090 0.000 0.809 230 L CB -0.162 41.771 42.059 -0.209 0.000 0.933 230 L HN 0.320 nan 8.230 nan 0.000 0.449 231 K N -0.438 119.943 120.400 -0.031 0.000 2.444 231 K HA -0.042 4.135 4.320 -0.237 0.000 0.193 231 K C 1.957 178.559 176.600 0.004 0.000 1.024 231 K CA 0.777 57.077 56.287 0.021 0.000 1.077 231 K CB 0.200 32.717 32.500 0.029 0.000 0.833 231 K HN 0.470 nan 8.250 nan 0.000 0.517 232 S N -0.316 115.365 115.700 -0.032 0.000 2.478 232 S HA 0.042 4.369 4.470 -0.237 0.000 0.222 232 S C 1.699 176.232 174.600 -0.112 0.000 1.008 232 S CA 0.003 58.169 58.200 -0.057 0.000 0.928 232 S CB 0.102 63.267 63.200 -0.058 0.000 0.781 232 S HN 0.313 nan 8.310 nan 0.000 0.518 233 L N -1.248 119.876 121.223 -0.166 0.000 2.262 233 L HA 0.314 4.512 4.340 -0.237 0.000 0.197 233 L C 1.300 177.734 176.870 -0.727 0.000 1.073 233 L CA 0.893 55.470 54.840 -0.439 0.000 0.800 233 L CB 0.097 41.956 42.059 -0.333 0.000 0.987 233 L HN 0.368 nan 8.230 nan 0.000 0.470 234 Y N -1.479 118.837 120.300 0.026 0.000 2.527 234 Y HA 0.336 4.745 4.550 -0.234 0.000 0.247 234 Y C 1.346 177.271 175.900 0.042 0.000 1.138 234 Y CA 0.332 58.451 58.100 0.032 0.000 1.228 234 Y CB 0.996 39.476 38.460 0.033 0.000 1.252 234 Y HN 0.199 nan 8.280 nan 0.000 0.531 235 G N 0.948 109.824 108.800 0.127 0.000 2.136 235 G HA2 -0.278 3.539 3.960 -0.237 0.000 0.242 235 G HA3 -0.278 3.539 3.960 -0.237 0.000 0.242 235 G C 0.063 175.052 174.900 0.148 0.000 0.989 235 G CA 0.332 45.498 45.100 0.110 0.000 0.682 235 G HN 0.216 nan 8.290 nan 0.000 0.522 236 T N 1.560 116.231 114.554 0.195 0.000 2.853 236 T HA 0.475 4.683 4.350 -0.237 0.000 0.298 236 T C 0.798 175.667 174.700 0.281 0.000 0.978 236 T CA 0.754 63.002 62.100 0.245 0.000 1.152 236 T CB 1.203 70.265 68.868 0.322 0.000 0.914 236 T HN 1.205 nan 8.240 nan 0.000 0.539 237 S N 3.740 119.603 115.700 0.272 0.000 2.451 237 S HA 0.629 4.956 4.470 -0.237 0.000 0.301 237 S C -1.071 173.745 174.600 0.360 0.000 1.116 237 S CA -0.776 57.589 58.200 0.274 0.000 1.093 237 S CB 0.570 63.868 63.200 0.163 0.000 1.017 237 S HN 0.507 nan 8.310 nan 0.000 0.482 238 Y N 1.579 121.945 120.300 0.109 0.000 2.631 238 Y HA 0.684 5.091 4.550 -0.238 0.000 0.328 238 Y C 0.260 176.233 175.900 0.121 0.000 1.118 238 Y CA -1.331 56.840 58.100 0.119 0.000 1.206 238 Y CB 1.541 40.085 38.460 0.141 0.000 1.337 238 Y HN 0.677 nan 8.280 nan 0.000 0.515 239 K N 0.455 120.975 120.400 0.200 0.000 2.385 239 K HA 0.554 4.732 4.320 -0.237 0.000 0.248 239 K C -1.837 174.857 176.600 0.157 0.000 0.955 239 K CA -0.700 55.649 56.287 0.103 0.000 0.816 239 K CB 2.285 34.763 32.500 -0.036 0.000 1.250 239 K HN 0.505 nan 8.250 nan 0.000 0.434 240 Y N -1.966 118.370 120.300 0.061 0.000 2.588 240 Y HA 0.874 5.282 4.550 -0.238 0.000 0.343 240 Y C -0.103 175.821 175.900 0.040 0.000 1.065 240 Y CA -1.045 57.099 58.100 0.073 0.000 1.038 240 Y CB 1.865 40.403 38.460 0.130 0.000 1.297 240 Y HN 0.731 nan 8.280 nan 0.000 0.467 241 G N 0.387 109.158 108.800 -0.047 0.000 2.369 241 G HA2 0.406 4.224 3.960 -0.237 0.000 0.293 241 G HA3 0.406 4.224 3.960 -0.237 0.000 0.293 241 G C -1.176 173.230 174.900 -0.824 0.000 1.301 241 G CA -0.606 44.288 45.100 -0.344 0.000 0.913 241 G HN 1.323 nan 8.290 nan 0.000 0.540 242 S N -0.949 114.200 115.700 -0.919 0.000 2.580 242 S HA 0.427 4.754 4.470 -0.237 0.000 0.266 242 S C 1.607 175.958 174.600 -0.415 0.000 1.354 242 S CA 0.272 58.009 58.200 -0.772 0.000 1.008 242 S CB 0.908 63.822 63.200 -0.478 0.000 0.898 242 S HN 0.703 nan 8.310 nan 0.000 0.555 243 I N 0.640 121.030 120.570 -0.300 0.000 2.193 243 I HA -0.071 3.957 4.170 -0.237 0.000 0.240 243 I C 2.455 178.467 176.117 -0.175 0.000 1.084 243 I CA 1.071 62.245 61.300 -0.209 0.000 1.365 243 I CB -0.420 37.503 38.000 -0.128 0.000 1.064 243 I HN 0.709 nan 8.210 nan 0.000 0.410 244 I N 0.285 120.775 120.570 -0.134 0.000 2.248 244 I HA -0.356 3.671 4.170 -0.237 0.000 0.248 244 I C 2.442 178.497 176.117 -0.103 0.000 1.107 244 I CA 1.722 62.968 61.300 -0.089 0.000 1.373 244 I CB -0.120 37.827 38.000 -0.088 0.000 1.055 244 I HN 0.198 nan 8.210 nan 0.000 0.418 245 T N -1.036 113.431 114.554 -0.146 0.000 2.812 245 T HA -0.119 4.089 4.350 -0.237 0.000 0.264 245 T C 1.699 176.310 174.700 -0.148 0.000 1.042 245 T CA 1.956 63.971 62.100 -0.142 0.000 1.140 245 T CB -0.191 68.578 68.868 -0.165 0.000 0.870 245 T HN 0.657 nan 8.240 nan 0.000 0.445 246 T N -1.655 112.788 114.554 -0.185 0.000 2.971 246 T HA 0.360 4.568 4.350 -0.237 0.000 0.252 246 T C 1.567 176.140 174.700 -0.211 0.000 1.022 246 T CA -0.135 61.853 62.100 -0.185 0.000 0.980 246 T CB -0.016 68.732 68.868 -0.199 0.000 1.044 246 T HN 0.371 nan 8.240 nan 0.000 0.501 247 I N -0.856 119.546 120.570 -0.280 0.000 3.809 247 I HA 0.432 4.460 4.170 -0.237 0.000 0.245 247 I C -0.202 175.746 176.117 -0.283 0.000 1.119 247 I CA -0.956 60.086 61.300 -0.429 0.000 1.597 247 I CB 0.573 38.008 38.000 -0.943 0.000 1.605 247 I HN 0.273 nan 8.210 nan 0.000 0.441 248 Y N 0.224 120.489 120.300 -0.059 0.000 2.620 248 Y HA 0.439 4.845 4.550 -0.240 0.000 0.331 248 Y C -0.607 175.271 175.900 -0.037 0.000 1.173 248 Y CA -1.422 56.651 58.100 -0.045 0.000 1.076 248 Y CB 0.504 38.943 38.460 -0.036 0.000 1.336 248 Y HN 0.141 nan 8.280 nan 0.000 0.459 249 Q N 2.248 122.154 119.800 0.178 0.000 2.300 249 Q HA 0.549 4.747 4.340 -0.237 0.000 0.280 249 Q C -0.866 175.243 176.000 0.181 0.000 1.033 249 Q CA 0.539 56.410 55.803 0.114 0.000 0.903 249 Q CB 0.868 29.641 28.738 0.060 0.000 1.195 249 Q HN 0.919 nan 8.270 nan 0.000 0.386 250 A N 4.014 126.937 122.820 0.172 0.000 2.815 250 A HA 0.411 4.588 4.320 -0.237 0.000 0.318 250 A C -0.262 177.430 177.584 0.180 0.000 1.186 250 A CA -0.301 51.846 52.037 0.184 0.000 0.754 250 A CB 0.519 19.671 19.000 0.253 0.000 1.151 250 A HN 0.894 nan 8.150 nan 0.000 0.452 251 S N 1.321 117.111 115.700 0.150 0.000 2.580 251 S HA 0.438 4.766 4.470 -0.237 0.000 0.266 251 S C 1.195 175.859 174.600 0.106 0.000 1.354 251 S CA 0.786 59.080 58.200 0.156 0.000 1.008 251 S CB 0.574 63.784 63.200 0.016 0.000 0.898 251 S HN 2.467 nan 8.310 nan 0.000 0.555 252 G N 0.796 109.641 108.800 0.075 0.000 2.283 252 G HA2 -0.041 3.776 3.960 -0.237 0.000 0.280 252 G HA3 -0.041 3.776 3.960 -0.237 0.000 0.280 252 G C 0.468 175.519 174.900 0.252 0.000 1.029 252 G CA 0.195 45.402 45.100 0.178 0.000 0.840 252 G HN 1.352 nan 8.290 nan 0.000 0.505 253 G N -1.456 107.463 108.800 0.198 0.000 2.502 253 G HA2 0.548 4.366 3.960 -0.237 0.000 0.305 253 G HA3 0.548 4.366 3.960 -0.237 0.000 0.305 253 G C 1.061 175.898 174.900 -0.104 0.000 1.190 253 G CA 0.843 45.997 45.100 0.089 0.000 0.933 253 G HN 0.652 nan 8.290 nan 0.000 0.503 254 S N -0.420 115.020 115.700 -0.435 0.000 2.382 254 S HA -0.135 4.193 4.470 -0.237 0.000 0.228 254 S C 2.349 176.686 174.600 -0.438 0.000 1.027 254 S CA 0.949 58.561 58.200 -0.980 0.000 0.991 254 S CB -0.271 62.545 63.200 -0.640 0.000 0.823 254 S HN 0.391 nan 8.310 nan 0.000 0.469 255 I N 1.765 122.273 120.570 -0.103 0.000 2.333 255 I HA -0.029 3.998 4.170 -0.237 0.000 0.246 255 I C 1.874 178.041 176.117 0.084 0.000 1.106 255 I CA 1.024 62.340 61.300 0.027 0.000 1.411 255 I CB -0.669 37.401 38.000 0.116 0.000 1.082 255 I HN 0.173 nan 8.210 nan 0.000 0.420 256 D N -0.667 119.835 120.400 0.170 0.000 2.103 256 D HA -0.288 4.210 4.640 -0.237 0.000 0.190 256 D C 1.861 178.360 176.300 0.332 0.000 0.997 256 D CA 1.445 55.665 54.000 0.367 0.000 0.833 256 D CB -0.515 40.548 40.800 0.437 0.000 0.961 256 D HN 0.459 nan 8.370 nan 0.000 0.447 257 W N 1.709 123.035 121.300 0.042 0.000 2.355 257 W HA -0.239 4.279 4.660 -0.236 0.000 0.309 257 W C 2.658 179.130 176.519 -0.077 0.000 1.206 257 W CA 2.976 60.333 57.345 0.020 0.000 1.284 257 W CB -0.542 28.979 29.460 0.101 0.000 1.145 257 W HN 0.044 nan 8.180 nan 0.000 0.502 258 S N -0.980 114.458 115.700 -0.437 0.000 2.382 258 S HA -0.326 4.001 4.470 -0.237 0.000 0.228 258 S C 1.884 176.163 174.600 -0.535 0.000 1.027 258 S CA 1.298 58.948 58.200 -0.917 0.000 0.991 258 S CB -1.558 61.061 63.200 -0.968 0.000 0.823 258 S HN 0.517 nan 8.310 nan 0.000 0.469 259 Y N 3.525 123.634 120.300 -0.319 0.000 2.128 259 Y HA -0.135 4.272 4.550 -0.238 0.000 0.284 259 Y C 2.132 177.920 175.900 -0.187 0.000 1.154 259 Y CA 2.142 60.118 58.100 -0.207 0.000 1.149 259 Y CB -0.529 37.840 38.460 -0.151 0.000 0.976 259 Y HN 0.268 nan 8.280 nan 0.000 0.505 260 N N -0.231 118.423 118.700 -0.077 0.000 2.459 260 N HA -0.127 4.470 4.740 -0.237 0.000 0.181 260 N C 1.490 176.841 175.510 -0.265 0.000 1.046 260 N CA 0.775 53.784 53.050 -0.067 0.000 0.904 260 N CB -0.197 38.342 38.487 0.087 0.000 0.964 260 N HN 0.473 nan 8.380 nan 0.000 0.444 261 Q N -0.249 119.273 119.800 -0.463 0.000 2.230 261 Q HA 0.063 4.260 4.340 -0.237 0.000 0.202 261 Q C 1.111 176.905 176.000 -0.343 0.000 0.963 261 Q CA 0.825 56.343 55.803 -0.475 0.000 0.866 261 Q CB -0.009 28.247 28.738 -0.803 0.000 0.931 261 Q HN 0.512 nan 8.270 nan 0.000 0.452 262 G N 0.210 108.774 108.800 -0.394 0.000 2.159 262 G HA2 -0.183 3.635 3.960 -0.237 0.000 0.170 262 G HA3 -0.183 3.635 3.960 -0.237 0.000 0.170 262 G C 0.047 174.747 174.900 -0.335 0.000 1.007 262 G CA -0.196 44.685 45.100 -0.366 0.000 0.672 262 G HN 0.267 nan 8.290 nan 0.000 0.507 263 I N 1.882 122.259 120.570 -0.322 0.000 2.278 263 I HA 0.134 4.161 4.170 -0.237 0.000 0.300 263 I C 1.803 177.779 176.117 -0.234 0.000 1.174 263 I CA -0.122 61.089 61.300 -0.148 0.000 1.347 263 I CB 0.689 38.673 38.000 -0.026 0.000 1.473 263 I HN 0.097 nan 8.210 nan 0.000 0.595 264 K N 4.541 124.742 120.400 -0.331 0.000 2.001 264 K HA -0.169 4.009 4.320 -0.237 0.000 0.214 264 K C 0.194 176.591 176.600 -0.338 0.000 1.050 264 K CA 1.702 57.704 56.287 -0.474 0.000 0.934 264 K CB -0.015 32.070 32.500 -0.692 0.000 0.718 264 K HN 0.446 nan 8.250 nan 0.000 0.443 265 Y N 1.225 121.653 120.300 0.214 0.000 2.636 265 Y HA 0.111 4.518 4.550 -0.238 0.000 0.334 265 Y C -0.326 175.826 175.900 0.420 0.000 1.286 265 Y CA -0.578 57.746 58.100 0.373 0.000 1.688 265 Y CB 0.464 39.209 38.460 0.474 0.000 1.662 265 Y HN -0.149 nan 8.280 nan 0.000 0.465 266 S N 3.223 119.068 115.700 0.243 0.000 2.498 266 S HA 0.575 4.903 4.470 -0.237 0.000 0.324 266 S C -0.879 173.707 174.600 -0.022 0.000 1.071 266 S CA -0.582 57.784 58.200 0.277 0.000 1.113 266 S CB 0.237 63.550 63.200 0.188 0.000 0.976 266 S HN 0.317 nan 8.310 nan 0.000 0.462 267 F N 0.956 121.130 119.950 0.374 0.000 2.565 267 F HA 0.497 4.881 4.527 -0.238 0.000 0.313 267 F C 0.531 176.520 175.800 0.315 0.000 1.091 267 F CA -0.628 57.547 58.000 0.293 0.000 0.915 267 F CB 2.227 41.371 39.000 0.240 0.000 1.208 267 F HN 0.221 nan 8.300 nan 0.000 0.453 268 T N 3.008 117.801 114.554 0.399 0.000 2.807 268 T HA 0.512 4.720 4.350 -0.237 0.000 0.279 268 T C -1.037 173.815 174.700 0.253 0.000 0.993 268 T CA -0.424 61.894 62.100 0.364 0.000 0.970 268 T CB 0.506 69.513 68.868 0.231 0.000 0.950 268 T HN 0.188 nan 8.240 nan 0.000 0.441 269 F N 2.156 122.319 119.950 0.354 0.000 2.420 269 F HA 0.479 4.863 4.527 -0.238 0.000 0.342 269 F C 0.738 176.731 175.800 0.322 0.000 1.113 269 F CA -0.829 57.381 58.000 0.350 0.000 1.059 269 F CB 1.369 40.574 39.000 0.343 0.000 1.128 269 F HN 0.297 nan 8.300 nan 0.000 0.475 270 E N 3.641 124.086 120.200 0.408 0.000 2.073 270 E HA 0.358 4.565 4.350 -0.237 0.000 0.269 270 E C -0.701 176.080 176.600 0.301 0.000 0.917 270 E CA -0.494 56.080 56.400 0.289 0.000 0.757 270 E CB 0.627 30.373 29.700 0.076 0.000 1.111 270 E HN 0.278 nan 8.360 nan 0.000 0.410 271 L N 1.631 123.064 121.223 0.351 0.000 2.682 271 L HA 0.413 4.611 4.340 -0.237 0.000 0.209 271 L C 1.415 178.429 176.870 0.239 0.000 1.195 271 L CA -0.213 54.834 54.840 0.344 0.000 0.869 271 L CB -0.279 41.963 42.059 0.305 0.000 1.599 271 L HN 0.504 nan 8.230 nan 0.000 0.518 272 R N 0.162 120.802 120.500 0.234 0.000 2.905 272 R HA -0.045 4.152 4.340 -0.237 0.000 0.273 272 R C 0.425 176.847 176.300 0.203 0.000 1.033 272 R CA -0.170 56.033 56.100 0.172 0.000 1.182 272 R CB 0.107 30.492 30.300 0.142 0.000 1.097 272 R HN 0.595 nan 8.270 nan 0.000 0.504 273 D N -0.630 119.851 120.400 0.135 0.000 1.998 273 D HA -0.111 4.386 4.640 -0.237 0.000 0.237 273 D C 0.652 177.059 176.300 0.179 0.000 1.289 273 D CA 1.437 55.485 54.000 0.080 0.000 0.939 273 D CB 0.510 41.235 40.800 -0.126 0.000 1.437 273 D HN 0.636 nan 8.370 nan 0.000 0.544 274 T N -3.531 111.111 114.554 0.147 0.000 3.004 274 T HA 0.452 4.660 4.350 -0.237 0.000 0.266 274 T C 1.065 175.891 174.700 0.209 0.000 0.986 274 T CA 0.340 62.538 62.100 0.163 0.000 0.902 274 T CB 1.297 70.198 68.868 0.055 0.000 1.118 274 T HN 0.609 nan 8.240 nan 0.000 0.522 275 G N 1.457 110.263 108.800 0.010 0.000 2.551 275 G HA2 -0.172 3.646 3.960 -0.237 0.000 0.186 275 G HA3 -0.172 3.646 3.960 -0.237 0.000 0.186 275 G C 1.099 175.845 174.900 -0.256 0.000 1.002 275 G CA 0.027 45.034 45.100 -0.156 0.000 0.723 275 G HN 0.285 nan 8.290 nan 0.000 0.481 276 R N -0.788 119.583 120.500 -0.215 0.000 2.083 276 R HA -0.043 4.155 4.340 -0.237 0.000 0.237 276 R C 1.881 177.843 176.300 -0.564 0.000 1.137 276 R CA 2.108 58.011 56.100 -0.330 0.000 0.951 276 R CB -0.220 29.885 30.300 -0.325 0.000 0.851 276 R HN 0.534 nan 8.270 nan 0.000 0.434 277 Y N -1.365 118.793 120.300 -0.236 0.000 2.559 277 Y HA 0.204 4.607 4.550 -0.245 0.000 0.279 277 Y C 1.842 177.455 175.900 -0.479 0.000 1.117 277 Y CA 0.443 58.386 58.100 -0.262 0.000 1.263 277 Y CB -0.278 38.081 38.460 -0.168 0.000 1.230 277 Y HN 0.257 nan 8.280 nan 0.000 0.528 278 G N 1.385 109.750 108.800 -0.724 0.000 2.698 278 G HA2 -0.413 3.405 3.960 -0.237 0.000 0.337 278 G HA3 -0.413 3.405 3.960 -0.237 0.000 0.337 278 G C 0.847 175.239 174.900 -0.847 0.000 1.286 278 G CA 1.193 45.253 45.100 -1.734 0.000 1.000 278 G HN 0.248 nan 8.290 nan 0.000 0.547 279 F N -0.135 119.648 119.950 -0.277 0.000 2.546 279 F HA 0.264 4.643 4.527 -0.247 0.000 0.298 279 F C 1.945 177.651 175.800 -0.158 0.000 1.120 279 F CA 0.696 58.652 58.000 -0.074 0.000 1.456 279 F CB -0.197 38.794 39.000 -0.015 0.000 1.088 279 F HN 0.067 nan 8.300 nan 0.000 0.572 280 L N 0.490 121.684 121.223 -0.048 0.000 3.108 280 L HA 0.213 4.410 4.340 -0.237 0.000 0.251 280 L C 0.161 177.016 176.870 -0.025 0.000 1.315 280 L CA -0.121 54.661 54.840 -0.095 0.000 1.048 280 L CB -0.176 41.833 42.059 -0.083 0.000 1.432 280 L HN 0.001 nan 8.230 nan 0.000 0.543 281 L N 2.568 123.791 121.223 -0.000 0.000 2.660 281 L HA 0.077 4.274 4.340 -0.237 0.000 0.272 281 L C -1.807 175.054 176.870 -0.015 0.000 1.194 281 L CA -0.808 54.036 54.840 0.007 0.000 0.945 281 L CB 0.691 42.821 42.059 0.119 0.000 1.212 281 L HN 0.152 nan 8.230 nan 0.000 0.490 282 P HA -0.015 nan 4.420 nan 0.000 0.267 282 P C 0.263 177.589 177.300 0.043 0.000 1.200 282 P CA 0.120 63.125 63.100 -0.159 0.000 0.772 282 P CB 0.726 32.158 31.700 -0.447 0.000 0.855 283 A N 2.580 125.478 122.820 0.130 0.000 1.978 283 A HA -0.195 3.982 4.320 -0.237 0.000 0.220 283 A C 2.012 179.530 177.584 -0.112 0.000 1.170 283 A CA 2.186 54.211 52.037 -0.019 0.000 0.636 283 A CB -1.672 17.313 19.000 -0.025 0.000 0.810 283 A HN 0.615 nan 8.150 nan 0.000 0.448 284 S N -0.671 114.976 115.700 -0.089 0.000 2.500 284 S HA -0.166 4.162 4.470 -0.237 0.000 0.239 284 S C 1.439 175.964 174.600 -0.125 0.000 0.989 284 S CA 1.246 59.387 58.200 -0.099 0.000 0.951 284 S CB -0.314 62.830 63.200 -0.093 0.000 0.759 284 S HN 0.717 nan 8.310 nan 0.000 0.523 285 Q N -0.197 119.527 119.800 -0.128 0.000 2.280 285 Q HA 0.374 4.571 4.340 -0.237 0.000 0.201 285 Q C 1.240 177.153 176.000 -0.145 0.000 0.890 285 Q CA -0.091 55.630 55.803 -0.136 0.000 0.947 285 Q CB -0.013 28.663 28.738 -0.103 0.000 1.081 285 Q HN 0.630 nan 8.270 nan 0.000 0.502 286 I N -0.393 120.073 120.570 -0.174 0.000 2.296 286 I HA -0.193 3.834 4.170 -0.237 0.000 0.242 286 I C 1.552 177.497 176.117 -0.286 0.000 1.087 286 I CA 0.544 61.718 61.300 -0.210 0.000 1.393 286 I CB -0.007 37.839 38.000 -0.255 0.000 1.093 286 I HN 0.167 nan 8.210 nan 0.000 0.421 287 I N 1.052 121.474 120.570 -0.246 0.000 2.127 287 I HA -0.145 3.882 4.170 -0.237 0.000 0.241 287 I C -0.285 175.600 176.117 -0.386 0.000 1.075 287 I CA 1.594 62.705 61.300 -0.316 0.000 1.334 287 I CB -2.551 35.407 38.000 -0.071 0.000 1.040 287 I HN 0.067 nan 8.210 nan 0.000 0.405 288 P HA -0.174 nan 4.420 nan 0.000 0.214 288 P C 1.808 178.943 177.300 -0.274 0.000 1.172 288 P CA 2.396 65.219 63.100 -0.461 0.000 0.925 288 P CB -0.328 30.966 31.700 -0.676 0.000 0.793 289 T N -0.356 114.057 114.554 -0.235 0.000 2.624 289 T HA -0.273 3.934 4.350 -0.237 0.000 0.268 289 T C 1.873 176.452 174.700 -0.201 0.000 1.041 289 T CA 2.123 64.148 62.100 -0.126 0.000 1.159 289 T CB -1.253 67.566 68.868 -0.081 0.000 0.863 289 T HN 0.116 nan 8.240 nan 0.000 0.434 290 A N 1.239 123.794 122.820 -0.442 0.000 1.883 290 A HA -0.210 3.968 4.320 -0.237 0.000 0.217 290 A C 2.325 179.518 177.584 -0.652 0.000 1.186 290 A CA 1.946 53.556 52.037 -0.711 0.000 0.624 290 A CB -0.833 17.401 19.000 -1.277 0.000 0.822 290 A HN 0.590 nan 8.150 nan 0.000 0.444 291 Q N -0.248 119.108 119.800 -0.740 0.000 2.096 291 Q HA -0.229 3.969 4.340 -0.237 0.000 0.204 291 Q C 2.034 178.104 176.000 0.115 0.000 0.982 291 Q CA 1.949 57.627 55.803 -0.208 0.000 0.850 291 Q CB -0.243 28.538 28.738 0.073 0.000 0.901 291 Q HN 0.913 nan 8.270 nan 0.000 0.422 292 E N -0.199 120.073 120.200 0.119 0.000 2.028 292 E HA -0.147 4.061 4.350 -0.237 0.000 0.190 292 E C 2.001 178.655 176.600 0.090 0.000 0.984 292 E CA 1.489 57.969 56.400 0.133 0.000 0.800 292 E CB -0.527 29.274 29.700 0.168 0.000 0.758 292 E HN 0.096 nan 8.360 nan 0.000 0.448 293 T N -0.390 114.220 114.554 0.094 0.000 2.897 293 T HA -0.188 4.020 4.350 -0.237 0.000 0.271 293 T C 1.096 175.905 174.700 0.182 0.000 1.084 293 T CA 1.294 63.441 62.100 0.078 0.000 1.123 293 T CB -0.335 68.563 68.868 0.050 0.000 0.865 293 T HN 0.423 nan 8.240 nan 0.000 0.496 294 W N 0.450 121.843 121.300 0.155 0.000 2.443 294 W HA 0.172 4.689 4.660 -0.238 0.000 0.296 294 W C 1.585 178.062 176.519 -0.071 0.000 1.202 294 W CA -0.002 57.326 57.345 -0.029 0.000 1.312 294 W CB -0.522 28.985 29.460 0.078 0.000 1.120 294 W HN 0.168 nan 8.180 nan 0.000 0.536 295 L N 0.761 121.949 121.223 -0.058 0.000 2.129 295 L HA -0.085 4.113 4.340 -0.237 0.000 0.212 295 L C 2.507 179.230 176.870 -0.247 0.000 1.087 295 L CA 2.230 56.955 54.840 -0.192 0.000 0.757 295 L CB -1.606 40.422 42.059 -0.052 0.000 0.896 295 L HN 0.171 nan 8.230 nan 0.000 0.434 296 G N -1.996 106.706 108.800 -0.163 0.000 2.408 296 G HA2 -0.087 3.731 3.960 -0.237 0.000 0.215 296 G HA3 -0.087 3.731 3.960 -0.237 0.000 0.215 296 G C 1.573 176.426 174.900 -0.079 0.000 1.156 296 G CA 0.712 45.771 45.100 -0.068 0.000 0.793 296 G HN 0.264 nan 8.290 nan 0.000 0.535 297 V N 0.921 120.682 119.914 -0.255 0.000 2.667 297 V HA 0.031 4.009 4.120 -0.237 0.000 0.252 297 V C 2.613 178.507 176.094 -0.333 0.000 1.065 297 V CA 0.650 62.809 62.300 -0.235 0.000 1.083 297 V CB -0.131 31.524 31.823 -0.281 0.000 0.692 297 V HN 0.276 nan 8.190 nan 0.000 0.468 298 L N 0.053 120.915 121.223 -0.603 0.000 2.056 298 L HA -0.166 4.032 4.340 -0.237 0.000 0.207 298 L C 2.505 179.174 176.870 -0.334 0.000 1.078 298 L CA 2.198 56.655 54.840 -0.639 0.000 0.749 298 L CB -0.734 40.741 42.059 -0.973 0.000 0.901 298 L HN 0.388 nan 8.230 nan 0.000 0.433 299 T N 0.304 114.689 114.554 -0.283 0.000 2.746 299 T HA -0.175 4.033 4.350 -0.237 0.000 0.267 299 T C 1.875 176.471 174.700 -0.174 0.000 1.039 299 T CA 1.482 63.459 62.100 -0.204 0.000 1.142 299 T CB -0.170 68.579 68.868 -0.198 0.000 0.866 299 T HN 0.250 nan 8.240 nan 0.000 0.444 300 I N 0.627 121.092 120.570 -0.175 0.000 2.546 300 I HA -0.088 3.940 4.170 -0.237 0.000 0.255 300 I C 2.353 178.415 176.117 -0.091 0.000 1.163 300 I CA 0.953 62.158 61.300 -0.158 0.000 1.457 300 I CB -0.323 37.589 38.000 -0.147 0.000 1.092 300 I HN 0.258 nan 8.210 nan 0.000 0.434 301 M N -0.245 119.305 119.600 -0.083 0.000 2.123 301 M HA -0.149 4.188 4.480 -0.237 0.000 0.263 301 M C 2.151 178.409 176.300 -0.069 0.000 1.069 301 M CA 1.697 56.967 55.300 -0.051 0.000 1.133 301 M CB -0.582 31.989 32.600 -0.048 0.000 1.356 301 M HN 0.059 nan 8.290 nan 0.000 0.415 302 E N -0.180 119.969 120.200 -0.085 0.000 2.070 302 E HA -0.258 3.949 4.350 -0.237 0.000 0.197 302 E C 1.922 178.471 176.600 -0.085 0.000 1.004 302 E CA 1.662 58.016 56.400 -0.076 0.000 0.805 302 E CB -0.265 29.390 29.700 -0.075 0.000 0.744 302 E HN 0.444 nan 8.360 nan 0.000 0.451 303 H N -0.170 118.787 119.070 -0.189 0.000 2.319 303 H HA -0.092 4.322 4.556 -0.237 0.000 0.299 303 H C 1.951 177.106 175.328 -0.288 0.000 1.092 303 H CA 2.117 58.014 56.048 -0.252 0.000 1.302 303 H CB -0.255 29.291 29.762 -0.360 0.000 1.373 303 H HN 0.057 nan 8.280 nan 0.000 0.497 304 T N -0.695 113.708 114.554 -0.252 0.000 2.833 304 T HA -0.146 4.062 4.350 -0.237 0.000 0.269 304 T C 2.165 176.820 174.700 -0.074 0.000 1.054 304 T CA 1.232 63.232 62.100 -0.167 0.000 1.135 304 T CB -0.518 68.356 68.868 0.010 0.000 0.869 304 T HN 0.186 nan 8.240 nan 0.000 0.466 305 V N 1.855 121.716 119.914 -0.088 0.000 2.446 305 V HA -0.060 3.917 4.120 -0.237 0.000 0.244 305 V C 2.041 178.083 176.094 -0.086 0.000 1.039 305 V CA 1.289 63.551 62.300 -0.062 0.000 1.045 305 V CB -0.463 31.330 31.823 -0.051 0.000 0.681 305 V HN 0.346 nan 8.190 nan 0.000 0.459 306 N N 1.880 120.498 118.700 -0.135 0.000 2.417 306 N HA -0.089 4.509 4.740 -0.237 0.000 0.187 306 N C 0.416 175.829 175.510 -0.161 0.000 1.027 306 N CA 1.330 54.288 53.050 -0.153 0.000 0.891 306 N CB -0.345 38.015 38.487 -0.212 0.000 0.956 306 N HN 0.884 nan 8.380 nan 0.000 0.442 307 N N 0.000 118.602 118.700 -0.164 0.000 1.763 307 N HA 0.000 4.598 4.740 -0.237 0.000 0.220 307 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 307 N CB 0.000 38.399 38.487 -0.147 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667