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 2x4m_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSQLIPNISP DSFTVAASTG MLSGKSHEML YDAETGRKIS QLDWKIKNVA DATA SEQUENCE ILKGDISWDP YSFLTLNARG WTSLASGSGN MDDYAWMNEN QSEWTDHSSH DATA SEQUENCE PATNVNHANE YDLNVKGWLL QDENYKAGIT AGYQETRFSW TATGGSYSYN DATA SEQUENCE NGAYTGNFPK GVRVIGYNQR FSMPYIGLAG QYRINDFELN ALFKFSDWVR DATA SEQUENCE AHDNDEHYMR DLTFREKTSG SRYYGTVINA GYYVTPNAKV FAEFTYSKYD DATA SEQUENCE EGKGGTQTID KNSGDSVSIG GDAAGISNKN YTVTAGLQYR FGG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 S N 3.764 119.476 115.700 0.019 0.000 2.671 3 S HA 0.344 4.815 4.470 0.001 0.000 0.331 3 S C 0.061 174.675 174.600 0.023 0.000 1.182 3 S CA -0.077 58.134 58.200 0.018 0.000 1.276 3 S CB -0.378 62.832 63.200 0.016 0.000 1.360 3 S HN 0.419 nan 8.310 nan 0.000 0.563 4 Q N 2.734 122.548 119.800 0.023 0.000 2.221 4 Q HA 0.416 4.756 4.340 0.001 0.000 0.242 4 Q C -0.173 175.841 176.000 0.023 0.000 0.940 4 Q CA -0.617 55.204 55.803 0.030 0.000 0.896 4 Q CB 1.940 30.698 28.738 0.033 0.000 1.226 4 Q HN 0.819 nan 8.270 nan 0.000 0.463 5 L N 2.128 123.372 121.223 0.035 0.000 2.309 5 L HA 0.556 4.897 4.340 0.001 0.000 0.282 5 L C -1.015 175.853 176.870 -0.005 0.000 1.036 5 L CA -0.449 54.405 54.840 0.023 0.000 0.806 5 L CB 0.692 42.784 42.059 0.054 0.000 1.220 5 L HN 0.510 nan 8.230 nan 0.000 0.429 6 I N 4.347 124.883 120.570 -0.056 0.000 2.740 6 I HA 0.509 4.680 4.170 0.001 0.000 0.303 6 I C -2.107 173.872 176.117 -0.230 0.000 1.044 6 I CA -2.354 58.862 61.300 -0.139 0.000 1.064 6 I CB 1.708 39.630 38.000 -0.129 0.000 1.249 6 I HN 0.481 nan 8.210 nan 0.000 0.433 7 P HA -0.047 nan 4.420 nan 0.000 0.271 7 P C -0.890 176.230 177.300 -0.300 0.000 1.233 7 P CA -0.073 62.665 63.100 -0.604 0.000 0.795 7 P CB 0.436 31.466 31.700 -1.117 0.000 0.936 8 N N 0.706 119.274 118.700 -0.220 0.000 2.816 8 N HA 0.214 4.955 4.740 0.001 0.000 0.236 8 N C -0.686 174.748 175.510 -0.126 0.000 1.076 8 N CA -0.362 52.605 53.050 -0.138 0.000 0.902 8 N CB -0.403 38.026 38.487 -0.097 0.000 1.149 8 N HN 0.114 nan 8.380 nan 0.000 0.506 9 I N 1.241 121.736 120.570 -0.126 0.000 2.566 9 I HA 0.572 4.743 4.170 0.001 0.000 0.303 9 I C 0.176 176.254 176.117 -0.064 0.000 0.983 9 I CA -0.700 60.542 61.300 -0.096 0.000 1.235 9 I CB 1.026 38.956 38.000 -0.116 0.000 1.386 9 I HN 0.622 nan 8.210 nan 0.000 0.494 10 S N 3.490 119.165 115.700 -0.042 0.000 2.580 10 S HA 0.500 4.971 4.470 0.001 0.000 0.281 10 S C -3.147 171.443 174.600 -0.016 0.000 1.129 10 S CA -1.100 57.084 58.200 -0.026 0.000 0.862 10 S CB 1.173 64.367 63.200 -0.009 0.000 1.090 10 S HN 0.358 nan 8.310 nan 0.000 0.451 11 P HA 0.007 nan 4.420 nan 0.000 0.270 11 P C -0.344 176.955 177.300 -0.000 0.000 1.181 11 P CA 0.981 64.060 63.100 -0.035 0.000 0.767 11 P CB -0.042 31.643 31.700 -0.026 0.000 0.799 12 D N -0.281 120.098 120.400 -0.034 0.000 4.216 12 D HA -0.174 4.466 4.640 0.001 0.000 0.187 12 D C -0.523 175.861 176.300 0.140 0.000 1.247 12 D CA 0.678 54.721 54.000 0.071 0.000 0.671 12 D CB -1.756 39.201 40.800 0.262 0.000 1.061 12 D HN 0.249 nan 8.370 nan 0.000 0.511 13 S N -0.758 114.995 115.700 0.090 0.000 2.580 13 S HA 0.554 5.024 4.470 0.001 0.000 0.274 13 S C 0.063 174.753 174.600 0.151 0.000 1.329 13 S CA -0.912 57.383 58.200 0.159 0.000 1.036 13 S CB 0.744 64.007 63.200 0.106 0.000 0.919 13 S HN 0.214 nan 8.310 nan 0.000 0.515 14 F N 0.356 120.458 119.950 0.252 0.000 2.450 14 F HA 0.679 5.207 4.527 0.001 0.000 0.328 14 F C 1.052 177.041 175.800 0.314 0.000 1.068 14 F CA -0.486 57.672 58.000 0.263 0.000 1.007 14 F CB 2.127 41.195 39.000 0.113 0.000 1.251 14 F HN 0.578 nan 8.300 nan 0.000 0.492 15 T N 1.189 116.035 114.554 0.486 0.000 2.933 15 T HA 0.663 5.014 4.350 0.001 0.000 0.305 15 T C -1.742 173.194 174.700 0.393 0.000 1.092 15 T CA -0.523 61.812 62.100 0.391 0.000 1.008 15 T CB 1.428 70.434 68.868 0.230 0.000 1.102 15 T HN 0.318 nan 8.240 nan 0.000 0.469 16 V N 2.610 122.779 119.914 0.424 0.000 2.577 16 V HA 0.907 5.028 4.120 0.001 0.000 0.303 16 V C -0.328 175.953 176.094 0.311 0.000 1.042 16 V CA -0.782 61.738 62.300 0.366 0.000 0.872 16 V CB 1.506 33.593 31.823 0.440 0.000 0.998 16 V HN 1.101 nan 8.190 nan 0.000 0.423 17 A N 3.507 126.487 122.820 0.266 0.000 2.435 17 A HA 1.044 5.364 4.320 0.001 0.000 0.304 17 A C -0.554 177.208 177.584 0.296 0.000 1.064 17 A CA -0.264 51.958 52.037 0.308 0.000 0.727 17 A CB 2.045 21.226 19.000 0.301 0.000 1.284 17 A HN 1.678 nan 8.150 nan 0.000 0.415 18 A N 1.009 124.009 122.820 0.299 0.000 2.455 18 A HA 0.866 5.187 4.320 0.001 0.000 0.300 18 A C -0.223 177.471 177.584 0.182 0.000 1.040 18 A CA 0.173 52.347 52.037 0.228 0.000 0.697 18 A CB 1.264 20.356 19.000 0.154 0.000 1.265 18 A HN 2.146 nan 8.150 nan 0.000 0.407 19 S N 0.316 116.129 115.700 0.188 0.000 2.697 19 S HA 0.940 5.411 4.470 0.001 0.000 0.289 19 S C -0.446 174.206 174.600 0.086 0.000 1.149 19 S CA -0.549 57.703 58.200 0.086 0.000 0.850 19 S CB 1.947 65.244 63.200 0.162 0.000 1.151 19 S HN 1.471 nan 8.310 nan 0.000 0.491 20 T N -0.973 113.605 114.554 0.041 0.000 2.932 20 T HA 0.770 5.120 4.350 0.001 0.000 0.318 20 T C -0.328 174.389 174.700 0.027 0.000 1.265 20 T CA 0.324 62.449 62.100 0.043 0.000 1.036 20 T CB 1.065 69.953 68.868 0.033 0.000 1.209 20 T HN 1.720 nan 8.240 nan 0.000 0.484 21 G N 2.413 111.226 108.800 0.021 0.000 2.341 21 G HA2 0.489 4.450 3.960 0.001 0.000 0.299 21 G HA3 0.489 4.450 3.960 0.001 0.000 0.299 21 G C -1.522 173.376 174.900 -0.003 0.000 1.274 21 G CA -0.704 44.407 45.100 0.017 0.000 0.853 21 G HN 0.909 nan 8.290 nan 0.000 0.493 22 M N 0.047 119.648 119.600 0.003 0.000 2.363 22 M HA 0.816 5.297 4.480 0.001 0.000 0.343 22 M C -0.655 175.621 176.300 -0.041 0.000 1.165 22 M CA -0.893 54.402 55.300 -0.008 0.000 1.046 22 M CB 2.045 34.657 32.600 0.019 0.000 1.648 22 M HN 0.484 nan 8.290 nan 0.000 0.452 23 L N 1.416 122.596 121.223 -0.071 0.000 2.317 23 L HA 0.801 5.142 4.340 0.001 0.000 0.281 23 L C -0.774 176.103 176.870 0.012 0.000 1.024 23 L CA 0.445 55.222 54.840 -0.106 0.000 0.810 23 L CB 1.926 43.845 42.059 -0.233 0.000 1.240 23 L HN 0.874 nan 8.230 nan 0.000 0.427 24 S N 2.053 117.798 115.700 0.075 0.000 2.588 24 S HA 1.002 5.473 4.470 0.001 0.000 0.275 24 S C -0.585 174.133 174.600 0.196 0.000 1.130 24 S CA 0.006 58.277 58.200 0.118 0.000 0.855 24 S CB 1.691 64.941 63.200 0.083 0.000 1.116 24 S HN 1.270 nan 8.310 nan 0.000 0.472 25 G N 1.497 110.403 108.800 0.177 0.000 2.315 25 G HA2 0.471 4.432 3.960 0.001 0.000 0.294 25 G HA3 0.471 4.432 3.960 0.001 0.000 0.294 25 G C -2.159 172.833 174.900 0.153 0.000 1.300 25 G CA -0.667 44.555 45.100 0.203 0.000 0.843 25 G HN 0.657 nan 8.290 nan 0.000 0.527 26 K N 0.112 120.590 120.400 0.129 0.000 2.588 26 K HA 0.612 4.933 4.320 0.001 0.000 0.250 26 K C -0.948 175.644 176.600 -0.015 0.000 0.972 26 K CA -0.488 55.832 56.287 0.055 0.000 0.821 26 K CB 1.583 34.114 32.500 0.051 0.000 1.249 26 K HN 0.598 nan 8.250 nan 0.000 0.442 27 S N 1.646 117.306 115.700 -0.067 0.000 2.681 27 S HA 0.518 4.989 4.470 0.001 0.000 0.299 27 S C -1.189 173.251 174.600 -0.267 0.000 1.113 27 S CA -0.619 57.574 58.200 -0.010 0.000 1.013 27 S CB 0.807 64.124 63.200 0.196 0.000 1.076 27 S HN 0.594 nan 8.310 nan 0.000 0.534 28 H N 0.520 119.709 119.070 0.198 0.000 2.690 28 H HA 0.518 5.075 4.556 0.001 0.000 0.368 28 H C -0.740 174.675 175.328 0.144 0.000 1.150 28 H CA -0.604 55.530 56.048 0.144 0.000 1.174 28 H CB 1.407 31.245 29.762 0.126 0.000 1.684 28 H HN 0.541 nan 8.280 nan 0.000 0.538 29 E N 3.033 123.327 120.200 0.156 0.000 2.235 29 E HA 0.342 4.693 4.350 0.001 0.000 0.252 29 E C -1.315 175.291 176.600 0.010 0.000 0.886 29 E CA -0.874 55.551 56.400 0.043 0.000 0.767 29 E CB 0.795 30.359 29.700 -0.226 0.000 1.205 29 E HN 0.398 nan 8.360 nan 0.000 0.421 30 M N 3.695 123.290 119.600 -0.008 0.000 2.472 30 M HA 0.443 4.924 4.480 0.001 0.000 0.331 30 M C -1.298 174.831 176.300 -0.285 0.000 1.170 30 M CA -0.808 54.373 55.300 -0.199 0.000 1.009 30 M CB 1.670 34.088 32.600 -0.305 0.000 1.672 30 M HN 0.521 nan 8.290 nan 0.000 0.453 31 L N 3.508 124.481 121.223 -0.417 0.000 2.406 31 L HA 0.620 4.961 4.340 0.001 0.000 0.272 31 L C -2.026 174.608 176.870 -0.394 0.000 0.980 31 L CA -0.132 54.529 54.840 -0.297 0.000 0.831 31 L CB 1.088 43.048 42.059 -0.166 0.000 1.253 31 L HN 0.653 nan 8.230 nan 0.000 0.406 32 Y N 1.785 122.085 120.300 -0.000 0.000 2.562 32 Y HA 0.460 5.011 4.550 0.001 0.000 0.343 32 Y C -0.168 175.730 175.900 -0.004 0.000 1.025 32 Y CA -0.848 57.245 58.100 -0.011 0.000 1.082 32 Y CB 1.587 40.035 38.460 -0.020 0.000 1.264 32 Y HN 0.493 nan 8.280 nan 0.000 0.478 33 D N 0.787 121.287 120.400 0.167 0.000 2.312 33 D HA 0.300 4.941 4.640 0.001 0.000 0.252 33 D C 0.473 176.823 176.300 0.084 0.000 1.150 33 D CA 0.244 54.302 54.000 0.097 0.000 0.870 33 D CB 1.814 42.654 40.800 0.067 0.000 1.153 33 D HN 0.728 nan 8.370 nan 0.000 0.457 34 A N 3.954 126.813 122.820 0.065 0.000 1.872 34 A HA -0.116 4.205 4.320 0.001 0.000 0.214 34 A C 1.858 179.453 177.584 0.020 0.000 1.187 34 A CA 1.002 53.064 52.037 0.041 0.000 0.614 34 A CB -0.433 18.591 19.000 0.040 0.000 0.826 34 A HN 0.725 nan 8.150 nan 0.000 0.442 35 E N -1.495 118.718 120.200 0.022 0.000 2.267 35 E HA -0.137 4.214 4.350 0.001 0.000 0.197 35 E C 1.329 177.935 176.600 0.009 0.000 0.998 35 E CA 1.458 57.867 56.400 0.014 0.000 0.830 35 E CB 0.080 29.790 29.700 0.018 0.000 0.751 35 E HN 0.555 nan 8.360 nan 0.000 0.491 36 T N -2.599 111.963 114.554 0.013 0.000 2.980 36 T HA 0.200 4.551 4.350 0.001 0.000 0.252 36 T C 0.844 175.543 174.700 -0.003 0.000 0.962 36 T CA 0.556 62.661 62.100 0.009 0.000 0.932 36 T CB 0.875 69.756 68.868 0.022 0.000 1.188 36 T HN 0.315 nan 8.240 nan 0.000 0.500 37 G N 2.307 111.105 108.800 -0.002 0.000 2.162 37 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 37 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 37 G C 0.174 175.070 174.900 -0.007 0.000 0.976 37 G CA 0.363 45.438 45.100 -0.042 0.000 0.655 37 G HN 0.552 nan 8.290 nan 0.000 0.533 38 R N 0.509 121.038 120.500 0.048 0.000 2.308 38 R HA 0.465 4.806 4.340 0.001 0.000 0.305 38 R C 0.563 176.943 176.300 0.134 0.000 1.053 38 R CA -0.567 55.565 56.100 0.053 0.000 0.957 38 R CB 0.410 30.724 30.300 0.024 0.000 1.022 38 R HN 0.193 nan 8.270 nan 0.000 0.461 39 K N 5.322 125.771 120.400 0.082 0.000 2.378 39 K HA 0.054 4.374 4.320 0.001 0.000 0.288 39 K C 0.884 177.418 176.600 -0.109 0.000 1.057 39 K CA 0.070 56.320 56.287 -0.062 0.000 0.971 39 K CB 0.341 32.668 32.500 -0.287 0.000 0.975 39 K HN 0.699 nan 8.250 nan 0.000 0.475 40 I N 0.036 120.618 120.570 0.021 0.000 4.082 40 I HA 0.247 4.418 4.170 0.001 0.000 0.337 40 I C 0.063 176.388 176.117 0.347 0.000 1.352 40 I CA -0.559 60.867 61.300 0.210 0.000 1.097 40 I CB 0.742 38.814 38.000 0.119 0.000 1.048 40 I HN 0.361 nan 8.210 nan 0.000 0.393 41 S N 0.882 116.754 115.700 0.287 0.000 2.543 41 S HA 0.462 4.933 4.470 0.001 0.000 0.274 41 S C -1.596 173.161 174.600 0.262 0.000 1.149 41 S CA -0.432 57.932 58.200 0.274 0.000 0.866 41 S CB 1.990 65.211 63.200 0.036 0.000 1.111 41 S HN 0.451 nan 8.310 nan 0.000 0.457 42 Q N 3.598 123.577 119.800 0.298 0.000 2.364 42 Q HA 0.429 4.769 4.340 0.001 0.000 0.257 42 Q C -2.135 173.943 176.000 0.130 0.000 0.956 42 Q CA -0.738 55.195 55.803 0.217 0.000 0.924 42 Q CB 1.066 30.025 28.738 0.369 0.000 1.413 42 Q HN 0.661 nan 8.270 nan 0.000 0.418 43 L N 3.585 124.806 121.223 -0.004 0.000 2.313 43 L HA 0.502 4.843 4.340 0.001 0.000 0.283 43 L C -0.806 175.921 176.870 -0.238 0.000 1.013 43 L CA -0.615 54.089 54.840 -0.228 0.000 0.816 43 L CB 1.567 43.418 42.059 -0.347 0.000 1.236 43 L HN 0.696 nan 8.230 nan 0.000 0.419 44 D N 3.190 123.406 120.400 -0.307 0.000 2.359 44 D HA 0.223 4.864 4.640 0.001 0.000 0.230 44 D C -0.706 175.254 176.300 -0.568 0.000 1.118 44 D CA 0.025 53.839 54.000 -0.310 0.000 0.844 44 D CB 0.921 41.669 40.800 -0.087 0.000 1.059 44 D HN 0.284 nan 8.370 nan 0.000 0.493 45 W N 2.532 123.520 121.300 -0.520 0.000 2.283 45 W HA 0.266 4.926 4.660 0.001 0.000 0.317 45 W C 0.938 177.189 176.519 -0.446 0.000 1.042 45 W CA -0.828 56.062 57.345 -0.759 0.000 1.348 45 W CB 1.086 29.635 29.460 -1.519 0.000 1.216 45 W HN -0.054 nan 8.180 nan 0.000 0.404 46 K N 3.580 123.968 120.400 -0.021 0.000 2.118 46 K HA 0.580 4.901 4.320 0.001 0.000 0.264 46 K C -0.571 176.260 176.600 0.385 0.000 1.000 46 K CA -0.840 55.527 56.287 0.133 0.000 0.929 46 K CB 1.222 33.767 32.500 0.075 0.000 1.021 46 K HN 0.618 nan 8.250 nan 0.000 0.463 47 I N 1.559 122.321 120.570 0.320 0.000 2.466 47 I HA 0.249 4.420 4.170 0.001 0.000 0.289 47 I C -0.015 176.200 176.117 0.163 0.000 1.026 47 I CA -0.366 61.107 61.300 0.289 0.000 1.078 47 I CB 1.800 39.943 38.000 0.238 0.000 1.249 47 I HN 0.616 nan 8.210 nan 0.000 0.429 48 K N 4.384 124.866 120.400 0.137 0.000 2.102 48 K HA 0.246 4.566 4.320 0.001 0.000 0.206 48 K C -0.477 176.163 176.600 0.067 0.000 1.031 48 K CA 0.862 57.205 56.287 0.093 0.000 0.962 48 K CB 0.275 32.829 32.500 0.090 0.000 0.811 48 K HN 0.873 nan 8.250 nan 0.000 0.453 49 N N -1.213 117.525 118.700 0.065 0.000 2.777 49 N HA 0.131 4.872 4.740 0.001 0.000 0.260 49 N C -1.861 173.676 175.510 0.046 0.000 1.113 49 N CA -0.684 52.395 53.050 0.049 0.000 0.996 49 N CB 1.506 40.015 38.487 0.037 0.000 1.584 49 N HN -0.195 nan 8.380 nan 0.000 0.573 50 V N 1.445 121.381 119.914 0.038 0.000 2.347 50 V HA 0.801 4.922 4.120 0.001 0.000 0.280 50 V C 0.801 176.906 176.094 0.019 0.000 1.021 50 V CA -0.739 61.584 62.300 0.039 0.000 0.847 50 V CB 0.839 32.694 31.823 0.054 0.000 0.990 50 V HN 0.987 nan 8.190 nan 0.000 0.444 51 A N 7.042 129.879 122.820 0.029 0.000 2.561 51 A HA 0.488 4.809 4.320 0.001 0.000 0.234 51 A C -0.077 177.526 177.584 0.031 0.000 1.055 51 A CA 0.426 52.478 52.037 0.025 0.000 0.756 51 A CB -0.184 18.837 19.000 0.035 0.000 0.986 51 A HN 1.039 nan 8.150 nan 0.000 0.505 52 I N -0.600 119.980 120.570 0.016 0.000 2.769 52 I HA 0.660 4.830 4.170 0.001 0.000 0.298 52 I C -1.155 175.015 176.117 0.088 0.000 1.128 52 I CA -1.236 60.098 61.300 0.056 0.000 1.031 52 I CB 1.936 39.904 38.000 -0.054 0.000 1.235 52 I HN 0.423 nan 8.210 nan 0.000 0.423 53 L N 4.433 125.748 121.223 0.154 0.000 2.257 53 L HA 0.518 4.859 4.340 0.001 0.000 0.290 53 L C -0.165 176.845 176.870 0.233 0.000 1.044 53 L CA 0.157 55.089 54.840 0.154 0.000 0.810 53 L CB 0.824 42.962 42.059 0.131 0.000 1.193 53 L HN 0.635 nan 8.230 nan 0.000 0.425 54 K N 2.347 122.877 120.400 0.217 0.000 2.139 54 K HA 0.857 5.178 4.320 0.001 0.000 0.243 54 K C -0.422 176.327 176.600 0.248 0.000 0.983 54 K CA -0.651 55.808 56.287 0.287 0.000 0.890 54 K CB 1.668 34.324 32.500 0.261 0.000 1.090 54 K HN 0.793 nan 8.250 nan 0.000 0.445 55 G N 0.685 109.637 108.800 0.254 0.000 2.704 55 G HA2 0.414 4.374 3.960 0.001 0.000 0.293 55 G HA3 0.414 4.374 3.960 0.001 0.000 0.293 55 G C -2.014 173.006 174.900 0.199 0.000 1.421 55 G CA -0.263 44.964 45.100 0.211 0.000 0.870 55 G HN 0.540 nan 8.290 nan 0.000 0.492 56 D N -0.802 119.710 120.400 0.186 0.000 2.803 56 D HA 0.607 5.247 4.640 0.001 0.000 0.218 56 D C -1.273 175.134 176.300 0.178 0.000 1.245 56 D CA -0.346 53.755 54.000 0.168 0.000 0.821 56 D CB 1.833 42.718 40.800 0.142 0.000 1.626 56 D HN 0.409 nan 8.370 nan 0.000 0.487 57 I N 1.902 122.578 120.570 0.177 0.000 2.611 57 I HA 0.292 4.462 4.170 0.001 0.000 0.287 57 I C -1.056 175.193 176.117 0.220 0.000 1.184 57 I CA -0.525 60.899 61.300 0.206 0.000 1.054 57 I CB 2.149 40.260 38.000 0.185 0.000 1.257 57 I HN 0.247 nan 8.210 nan 0.000 0.435 58 S N 6.990 122.837 115.700 0.245 0.000 2.733 58 S HA 0.376 4.847 4.470 0.001 0.000 0.307 58 S C -1.326 173.438 174.600 0.274 0.000 1.127 58 S CA -0.446 57.890 58.200 0.227 0.000 1.097 58 S CB 0.726 64.030 63.200 0.173 0.000 1.003 58 S HN 0.643 nan 8.310 nan 0.000 0.477 59 W N 4.942 126.238 121.300 -0.008 0.000 2.349 59 W HA 0.426 5.087 4.660 0.001 0.000 0.309 59 W C -1.608 174.806 176.519 -0.175 0.000 1.083 59 W CA -0.723 56.514 57.345 -0.180 0.000 1.224 59 W CB 0.820 30.196 29.460 -0.140 0.000 1.256 59 W HN 0.551 nan 8.180 nan 0.000 0.461 60 D N 8.163 128.345 120.400 -0.363 0.000 2.622 60 D HA 0.184 4.824 4.640 0.001 0.000 0.262 60 D C -1.689 173.996 176.300 -1.025 0.000 1.189 60 D CA -1.295 52.381 54.000 -0.539 0.000 0.985 60 D CB 1.423 42.095 40.800 -0.213 0.000 0.994 60 D HN 0.108 nan 8.370 nan 0.000 0.513 61 P HA -0.175 nan 4.420 nan 0.000 0.208 61 P C -0.242 176.378 177.300 -1.134 0.000 1.189 61 P CA 1.345 63.481 63.100 -1.607 0.000 0.931 61 P CB 0.165 31.045 31.700 -1.366 0.000 0.783 62 Y N -2.356 117.555 120.300 -0.649 0.000 2.519 62 Y HA 0.362 4.913 4.550 0.001 0.000 0.324 62 Y C 2.169 177.704 175.900 -0.609 0.000 1.214 62 Y CA -0.449 57.246 58.100 -0.675 0.000 1.260 62 Y CB -0.040 37.718 38.460 -1.171 0.000 1.311 62 Y HN -0.229 nan 8.280 nan 0.000 0.505 63 S N 0.285 115.825 115.700 -0.266 0.000 2.447 63 S HA -0.145 4.325 4.470 0.001 0.000 0.233 63 S C 1.118 175.745 174.600 0.045 0.000 1.006 63 S CA 1.393 59.546 58.200 -0.079 0.000 0.957 63 S CB -0.550 62.684 63.200 0.057 0.000 0.773 63 S HN 0.583 nan 8.310 nan 0.000 0.507 64 F N -0.224 119.846 119.950 0.200 0.000 2.653 64 F HA 0.625 5.152 4.527 0.001 0.000 0.304 64 F C -0.289 175.655 175.800 0.240 0.000 1.092 64 F CA -0.969 57.191 58.000 0.266 0.000 1.279 64 F CB 0.146 39.225 39.000 0.132 0.000 1.044 64 F HN 0.033 nan 8.300 nan 0.000 0.564 65 L N 1.824 123.028 121.223 -0.033 0.000 2.476 65 L HA 0.598 4.938 4.340 0.001 0.000 0.269 65 L C -0.545 176.272 176.870 -0.089 0.000 0.965 65 L CA -0.344 54.462 54.840 -0.057 0.000 0.845 65 L CB 2.055 44.048 42.059 -0.110 0.000 1.259 65 L HN 0.230 nan 8.230 nan 0.000 0.403 66 T N 3.718 118.252 114.554 -0.034 0.000 2.887 66 T HA 0.757 5.108 4.350 0.001 0.000 0.288 66 T C -0.854 173.817 174.700 -0.048 0.000 1.021 66 T CA -0.691 61.390 62.100 -0.031 0.000 1.000 66 T CB 1.124 70.093 68.868 0.169 0.000 1.034 66 T HN 0.484 nan 8.240 nan 0.000 0.467 67 L N 3.516 124.719 121.223 -0.033 0.000 2.313 67 L HA 0.549 4.890 4.340 0.001 0.000 0.283 67 L C 0.433 177.377 176.870 0.123 0.000 1.013 67 L CA -0.978 53.888 54.840 0.043 0.000 0.816 67 L CB 1.471 43.573 42.059 0.073 0.000 1.236 67 L HN 0.688 nan 8.230 nan 0.000 0.419 68 N N 1.857 120.627 118.700 0.117 0.000 2.399 68 N HA 0.662 5.403 4.740 0.001 0.000 0.295 68 N C -0.986 174.616 175.510 0.153 0.000 1.048 68 N CA -0.343 52.793 53.050 0.144 0.000 0.886 68 N CB 2.511 41.081 38.487 0.139 0.000 1.185 68 N HN 0.693 nan 8.380 nan 0.000 0.487 69 A N 3.125 126.041 122.820 0.159 0.000 2.310 69 A HA 0.565 4.886 4.320 0.001 0.000 0.304 69 A C -0.345 177.330 177.584 0.152 0.000 1.231 69 A CA -0.598 51.530 52.037 0.152 0.000 0.799 69 A CB 0.841 19.920 19.000 0.132 0.000 1.162 69 A HN 0.691 nan 8.150 nan 0.000 0.486 70 R N 0.746 121.342 120.500 0.160 0.000 2.912 70 R HA 0.886 5.227 4.340 0.001 0.000 0.262 70 R C -0.132 176.251 176.300 0.138 0.000 1.057 70 R CA -0.476 55.716 56.100 0.154 0.000 0.981 70 R CB 2.543 32.936 30.300 0.155 0.000 1.201 70 R HN 1.203 nan 8.270 nan 0.000 0.484 71 G N 0.535 109.413 108.800 0.130 0.000 2.358 71 G HA2 0.338 4.299 3.960 0.001 0.000 0.301 71 G HA3 0.338 4.299 3.960 0.001 0.000 0.301 71 G C -2.157 172.819 174.900 0.128 0.000 1.539 71 G CA -0.945 44.172 45.100 0.027 0.000 0.893 71 G HN 0.605 nan 8.290 nan 0.000 0.636 72 W N -0.770 120.581 121.300 0.085 0.000 3.042 72 W HA 0.825 5.486 4.660 0.001 0.000 0.342 72 W C -1.317 175.236 176.519 0.057 0.000 1.240 72 W CA -0.771 56.620 57.345 0.076 0.000 1.166 72 W CB 1.507 31.018 29.460 0.084 0.000 1.469 72 W HN 1.045 nan 8.180 nan 0.000 0.579 73 T N 0.350 115.223 114.554 0.531 0.000 2.923 73 T HA 0.298 4.649 4.350 0.001 0.000 0.311 73 T C -0.858 174.072 174.700 0.382 0.000 1.183 73 T CA -0.295 62.028 62.100 0.371 0.000 1.020 73 T CB 1.752 70.704 68.868 0.139 0.000 1.165 73 T HN 0.639 nan 8.240 nan 0.000 0.482 74 S N 3.348 119.250 115.700 0.337 0.000 2.544 74 S HA 0.137 4.607 4.470 0.001 0.000 0.290 74 S C 1.555 176.244 174.600 0.148 0.000 1.276 74 S CA -0.353 57.983 58.200 0.228 0.000 1.075 74 S CB -0.298 63.033 63.200 0.218 0.000 0.849 74 S HN 0.610 nan 8.310 nan 0.000 0.494 75 L N 3.888 125.180 121.223 0.115 0.000 2.156 75 L HA 0.211 4.551 4.340 0.001 0.000 0.208 75 L C 1.140 178.051 176.870 0.069 0.000 1.095 75 L CA 0.983 55.873 54.840 0.083 0.000 0.770 75 L CB -0.484 41.616 42.059 0.068 0.000 0.914 75 L HN 0.833 nan 8.230 nan 0.000 0.439 76 A N -1.777 121.088 122.820 0.074 0.000 2.511 76 A HA 0.375 4.696 4.320 0.001 0.000 0.293 76 A C -0.614 177.012 177.584 0.070 0.000 1.098 76 A CA -0.450 51.626 52.037 0.066 0.000 0.643 76 A CB 0.684 19.714 19.000 0.050 0.000 1.302 76 A HN -0.192 nan 8.150 nan 0.000 0.446 77 S N -0.622 115.116 115.700 0.062 0.000 2.593 77 S HA 0.419 4.889 4.470 0.001 0.000 0.300 77 S C 0.544 175.175 174.600 0.052 0.000 1.267 77 S CA 0.861 59.093 58.200 0.054 0.000 1.065 77 S CB -0.295 62.934 63.200 0.049 0.000 0.807 77 S HN 1.722 nan 8.310 nan 0.000 0.499 78 G N 2.198 111.027 108.800 0.048 0.000 3.013 78 G HA2 0.554 4.515 3.960 0.001 0.000 0.278 78 G HA3 0.554 4.515 3.960 0.001 0.000 0.278 78 G C -0.845 174.101 174.900 0.076 0.000 1.353 78 G CA -0.633 44.502 45.100 0.057 0.000 1.043 78 G HN 0.732 nan 8.290 nan 0.000 0.523 79 S N -0.949 114.801 115.700 0.084 0.000 2.474 79 S HA 0.643 5.114 4.470 0.001 0.000 0.276 79 S C 0.589 175.279 174.600 0.150 0.000 1.227 79 S CA 0.327 58.589 58.200 0.103 0.000 1.050 79 S CB 0.232 63.480 63.200 0.080 0.000 0.939 79 S HN 1.168 nan 8.310 nan 0.000 0.490 80 G N 3.035 111.954 108.800 0.197 0.000 3.243 80 G HA2 0.625 4.586 3.960 0.001 0.000 0.248 80 G HA3 0.625 4.586 3.960 0.001 0.000 0.248 80 G C -1.145 173.879 174.900 0.208 0.000 1.267 80 G CA -0.600 44.674 45.100 0.290 0.000 0.906 80 G HN 0.717 nan 8.290 nan 0.000 0.592 81 N N -1.503 117.317 118.700 0.200 0.000 3.127 81 N HA 0.517 5.258 4.740 0.001 0.000 0.239 81 N C -1.800 173.646 175.510 -0.107 0.000 1.407 81 N CA -0.516 52.565 53.050 0.052 0.000 0.891 81 N CB 2.002 40.505 38.487 0.027 0.000 1.447 81 N HN 0.578 nan 8.380 nan 0.000 0.507 82 M N 1.828 121.285 119.600 -0.238 0.000 2.373 82 M HA 0.354 4.834 4.480 0.001 0.000 0.290 82 M C -2.244 173.807 176.300 -0.415 0.000 1.143 82 M CA -0.242 54.710 55.300 -0.579 0.000 0.949 82 M CB 1.579 33.525 32.600 -1.089 0.000 1.756 82 M HN 0.571 nan 8.290 nan 0.000 0.494 83 D N 2.448 122.562 120.400 -0.476 0.000 2.780 83 D HA 0.413 5.054 4.640 0.001 0.000 0.242 83 D C -1.549 174.390 176.300 -0.602 0.000 1.135 83 D CA -0.180 53.559 54.000 -0.435 0.000 0.859 83 D CB 2.593 43.244 40.800 -0.247 0.000 1.530 83 D HN 0.464 nan 8.370 nan 0.000 0.493 84 D N 2.056 122.047 120.400 -0.682 0.000 2.469 84 D HA 0.224 4.864 4.640 0.001 0.000 0.251 84 D C -1.359 174.525 176.300 -0.693 0.000 1.173 84 D CA -0.339 53.338 54.000 -0.538 0.000 0.882 84 D CB 0.439 41.061 40.800 -0.297 0.000 1.129 84 D HN 0.216 nan 8.370 nan 0.000 0.549 85 Y N 1.016 121.096 120.300 -0.368 0.000 2.420 85 Y HA 0.711 5.262 4.550 0.001 0.000 0.334 85 Y C 0.430 176.014 175.900 -0.526 0.000 1.094 85 Y CA -1.094 56.585 58.100 -0.702 0.000 1.126 85 Y CB 2.188 39.981 38.460 -1.111 0.000 1.217 85 Y HN 0.395 nan 8.280 nan 0.000 0.462 86 A N 2.523 125.108 122.820 -0.391 0.000 2.408 86 A HA 0.483 4.804 4.320 0.001 0.000 0.295 86 A C -1.698 175.837 177.584 -0.083 0.000 1.040 86 A CA -0.728 51.245 52.037 -0.107 0.000 0.707 86 A CB 0.906 19.887 19.000 -0.033 0.000 1.235 86 A HN 0.849 nan 8.150 nan 0.000 0.418 87 W N 4.338 125.729 121.300 0.151 0.000 2.228 87 W HA 0.197 4.858 4.660 0.001 0.000 0.364 87 W C 0.240 176.820 176.519 0.101 0.000 0.917 87 W CA -0.700 56.742 57.345 0.162 0.000 1.513 87 W CB 0.837 30.379 29.460 0.136 0.000 1.494 87 W HN 0.649 nan 8.180 nan 0.000 0.346 88 M N 0.564 120.299 119.600 0.224 0.000 2.562 88 M HA -0.062 4.419 4.480 0.001 0.000 0.257 88 M C 0.443 176.824 176.300 0.134 0.000 1.099 88 M CA 0.796 56.183 55.300 0.144 0.000 1.099 88 M CB -0.921 31.730 32.600 0.084 0.000 1.427 88 M HN 0.148 nan 8.290 nan 0.000 0.489 89 N N 1.517 120.313 118.700 0.160 0.000 2.425 89 N HA 0.099 4.840 4.740 0.001 0.000 0.268 89 N C 0.764 176.354 175.510 0.133 0.000 0.991 89 N CA -0.008 53.116 53.050 0.124 0.000 0.931 89 N CB 1.139 39.689 38.487 0.104 0.000 1.130 89 N HN 0.256 nan 8.380 nan 0.000 0.493 90 E N 2.053 122.311 120.200 0.096 0.000 2.204 90 E HA -0.150 4.201 4.350 0.001 0.000 0.194 90 E C 0.304 176.943 176.600 0.064 0.000 0.989 90 E CA 1.058 57.505 56.400 0.078 0.000 0.824 90 E CB -0.107 29.627 29.700 0.057 0.000 0.756 90 E HN 0.479 nan 8.360 nan 0.000 0.477 91 N N 0.788 119.523 118.700 0.060 0.000 2.457 91 N HA -0.070 4.670 4.740 0.001 0.000 0.180 91 N C 0.178 175.721 175.510 0.055 0.000 1.050 91 N CA 0.557 53.635 53.050 0.047 0.000 0.906 91 N CB 0.200 38.711 38.487 0.039 0.000 0.968 91 N HN 0.303 nan 8.380 nan 0.000 0.445 92 Q N -0.057 119.792 119.800 0.081 0.000 2.278 92 Q HA 0.322 4.663 4.340 0.001 0.000 0.257 92 Q C 0.945 177.024 176.000 0.132 0.000 0.928 92 Q CA -0.340 55.519 55.803 0.092 0.000 0.932 92 Q CB 1.532 30.330 28.738 0.100 0.000 1.221 92 Q HN 0.028 nan 8.270 nan 0.000 0.434 93 S N 3.573 119.331 115.700 0.097 0.000 2.335 93 S HA -0.087 4.383 4.470 0.001 0.000 0.216 93 S C 0.231 174.972 174.600 0.236 0.000 1.032 93 S CA 1.112 59.378 58.200 0.110 0.000 1.000 93 S CB -0.141 63.089 63.200 0.050 0.000 0.928 93 S HN 0.777 nan 8.310 nan 0.000 0.434 94 E N 1.651 121.933 120.200 0.137 0.000 2.425 94 E HA 0.138 4.488 4.350 0.001 0.000 0.258 94 E C 0.166 176.853 176.600 0.145 0.000 1.151 94 E CA -0.082 56.351 56.400 0.055 0.000 0.958 94 E CB 0.075 29.650 29.700 -0.208 0.000 0.968 94 E HN 0.646 nan 8.360 nan 0.000 0.451 95 W N 0.854 122.088 121.300 -0.110 0.000 2.237 95 W HA 0.248 4.909 4.660 0.001 0.000 0.335 95 W C 0.552 176.926 176.519 -0.242 0.000 1.230 95 W CA -0.048 56.889 57.345 -0.680 0.000 1.253 95 W CB 0.089 28.758 29.460 -1.319 0.000 1.129 95 W HN 0.558 nan 8.180 nan 0.000 0.590 96 T N -1.966 112.729 114.554 0.235 0.000 3.042 96 T HA 0.047 4.397 4.350 0.001 0.000 0.245 96 T C -0.221 174.731 174.700 0.421 0.000 1.029 96 T CA 0.428 62.688 62.100 0.266 0.000 1.120 96 T CB -0.048 68.918 68.868 0.163 0.000 0.917 96 T HN 0.252 nan 8.240 nan 0.000 0.467 97 D N 0.947 121.533 120.400 0.311 0.000 2.248 97 D HA 0.479 5.120 4.640 0.001 0.000 0.246 97 D C -0.922 175.338 176.300 -0.066 0.000 1.027 97 D CA -0.372 53.763 54.000 0.226 0.000 0.853 97 D CB 1.097 41.945 40.800 0.080 0.000 1.243 97 D HN 0.459 nan 8.370 nan 0.000 0.462 98 H N 0.243 119.177 119.070 -0.226 0.000 3.287 98 H HA 0.311 4.868 4.556 0.001 0.000 0.330 98 H C -1.468 173.655 175.328 -0.342 0.000 1.064 98 H CA -0.542 55.085 56.048 -0.701 0.000 1.544 98 H CB 0.826 29.761 29.762 -1.380 0.000 1.918 98 H HN 0.395 nan 8.280 nan 0.000 0.477 99 S N 3.431 118.790 115.700 -0.569 0.000 2.608 99 S HA 0.564 5.035 4.470 0.001 0.000 0.291 99 S C -0.217 173.848 174.600 -0.891 0.000 1.146 99 S CA -0.864 57.019 58.200 -0.529 0.000 1.043 99 S CB 2.321 65.537 63.200 0.027 0.000 1.037 99 S HN 0.469 nan 8.310 nan 0.000 0.520 100 S N 0.598 115.741 115.700 -0.929 0.000 2.538 100 S HA 0.495 4.965 4.470 0.001 0.000 0.288 100 S C -1.470 172.588 174.600 -0.903 0.000 1.108 100 S CA -0.708 57.043 58.200 -0.748 0.000 0.971 100 S CB 0.584 63.499 63.200 -0.475 0.000 1.041 100 S HN 0.821 nan 8.310 nan 0.000 0.483 101 H N 4.058 122.975 119.070 -0.255 0.000 2.429 101 H HA 0.242 4.799 4.556 0.001 0.000 0.231 101 H C -2.397 172.855 175.328 -0.127 0.000 1.416 101 H CA -1.349 54.575 56.048 -0.207 0.000 1.443 101 H CB 1.008 30.600 29.762 -0.283 0.000 1.591 101 H HN 0.415 nan 8.280 nan 0.000 0.507 102 P HA -0.104 nan 4.420 nan 0.000 0.221 102 P C 1.240 178.567 177.300 0.045 0.000 1.145 102 P CA 0.910 64.015 63.100 0.007 0.000 0.795 102 P CB 0.269 31.966 31.700 -0.005 0.000 0.775 103 A N -0.771 122.082 122.820 0.054 0.000 2.648 103 A HA 0.173 4.493 4.320 0.001 0.000 0.269 103 A C 0.413 178.056 177.584 0.098 0.000 1.392 103 A CA 0.192 52.270 52.037 0.069 0.000 1.019 103 A CB -1.223 17.811 19.000 0.058 0.000 1.009 103 A HN 0.026 nan 8.150 nan 0.000 0.565 104 T N 1.741 116.372 114.554 0.128 0.000 2.749 104 T HA 0.169 4.520 4.350 0.001 0.000 0.295 104 T C 0.100 174.953 174.700 0.254 0.000 0.936 104 T CA -0.296 61.931 62.100 0.212 0.000 1.060 104 T CB 0.287 69.303 68.868 0.247 0.000 0.904 104 T HN 0.422 nan 8.240 nan 0.000 0.500 105 N N 2.490 121.335 118.700 0.243 0.000 2.434 105 N HA 0.209 4.949 4.740 0.001 0.000 0.272 105 N C -0.447 175.179 175.510 0.193 0.000 1.040 105 N CA -0.270 52.890 53.050 0.184 0.000 0.956 105 N CB 1.626 40.182 38.487 0.116 0.000 1.108 105 N HN 0.277 nan 8.380 nan 0.000 0.481 106 V N 4.362 124.337 119.914 0.102 0.000 2.276 106 V HA 0.041 4.162 4.120 0.001 0.000 0.249 106 V C 1.452 177.472 176.094 -0.124 0.000 1.160 106 V CA -0.297 61.933 62.300 -0.116 0.000 1.042 106 V CB -0.842 30.916 31.823 -0.108 0.000 1.224 106 V HN 0.635 nan 8.190 nan 0.000 0.496 107 N N 2.768 121.370 118.700 -0.164 0.000 2.036 107 N HA -0.154 4.587 4.740 0.001 0.000 0.199 107 N C 0.616 176.079 175.510 -0.078 0.000 1.036 107 N CA 1.915 54.883 53.050 -0.137 0.000 0.870 107 N CB -0.077 38.270 38.487 -0.233 0.000 1.055 107 N HN 0.909 nan 8.380 nan 0.000 0.436 108 H N -2.802 116.215 119.070 -0.088 0.000 2.950 108 H HA 0.702 5.259 4.556 0.001 0.000 0.307 108 H C -1.950 173.348 175.328 -0.050 0.000 1.403 108 H CA -1.050 54.971 56.048 -0.044 0.000 1.145 108 H CB 1.191 30.932 29.762 -0.035 0.000 1.844 108 H HN 0.076 nan 8.280 nan 0.000 0.515 109 A N 1.928 124.902 122.820 0.256 0.000 2.547 109 A HA 0.542 4.862 4.320 0.001 0.000 0.297 109 A C -1.342 176.373 177.584 0.219 0.000 1.056 109 A CA -0.389 51.794 52.037 0.244 0.000 0.688 109 A CB 1.914 21.209 19.000 0.491 0.000 1.282 109 A HN 1.024 nan 8.150 nan 0.000 0.400 110 N N 1.363 119.923 118.700 -0.233 0.000 2.859 110 N HA 0.512 5.253 4.740 0.001 0.000 0.250 110 N C -1.611 173.247 175.510 -1.087 0.000 1.341 110 N CA -0.588 52.086 53.050 -0.628 0.000 0.881 110 N CB 2.132 40.456 38.487 -0.272 0.000 1.516 110 N HN 0.728 nan 8.380 nan 0.000 0.503 111 E N 0.423 119.841 120.200 -1.302 0.000 2.390 111 E HA 0.348 4.699 4.350 0.001 0.000 0.277 111 E C -1.799 174.491 176.600 -0.517 0.000 0.939 111 E CA -0.533 55.283 56.400 -0.973 0.000 0.769 111 E CB 2.376 31.354 29.700 -1.203 0.000 1.251 111 E HN 0.595 nan 8.360 nan 0.000 0.450 112 Y N 0.373 120.475 120.300 -0.329 0.000 2.576 112 Y HA 0.743 5.294 4.550 0.001 0.000 0.346 112 Y C -1.234 174.624 175.900 -0.070 0.000 1.018 112 Y CA -1.077 56.924 58.100 -0.165 0.000 1.050 112 Y CB 1.874 40.278 38.460 -0.093 0.000 1.280 112 Y HN 0.292 nan 8.280 nan 0.000 0.474 113 D N 2.485 122.987 120.400 0.170 0.000 2.616 113 D HA 0.317 4.958 4.640 0.001 0.000 0.238 113 D C -1.829 174.623 176.300 0.253 0.000 1.354 113 D CA -0.272 53.822 54.000 0.156 0.000 0.970 113 D CB 1.260 42.123 40.800 0.106 0.000 1.369 113 D HN 0.771 nan 8.370 nan 0.000 0.585 114 L N 4.203 125.602 121.223 0.293 0.000 2.257 114 L HA 0.480 4.820 4.340 0.001 0.000 0.290 114 L C 0.395 177.356 176.870 0.151 0.000 1.044 114 L CA -0.698 54.275 54.840 0.222 0.000 0.810 114 L CB 0.957 43.148 42.059 0.219 0.000 1.193 114 L HN 0.339 nan 8.230 nan 0.000 0.425 115 N N 3.114 121.889 118.700 0.126 0.000 2.229 115 N HA 0.538 5.279 4.740 0.001 0.000 0.298 115 N C -1.974 173.556 175.510 0.032 0.000 1.114 115 N CA -0.391 52.710 53.050 0.084 0.000 0.776 115 N CB 3.329 41.935 38.487 0.198 0.000 1.501 115 N HN 0.353 nan 8.380 nan 0.000 0.474 116 V N 1.952 121.847 119.914 -0.032 0.000 2.735 116 V HA 0.545 4.666 4.120 0.001 0.000 0.310 116 V C -1.064 174.952 176.094 -0.131 0.000 1.061 116 V CA -0.673 61.591 62.300 -0.060 0.000 0.913 116 V CB 1.701 33.486 31.823 -0.062 0.000 1.005 116 V HN 0.748 nan 8.190 nan 0.000 0.428 117 K N 4.202 124.473 120.400 -0.215 0.000 2.394 117 K HA 0.710 5.031 4.320 0.001 0.000 0.260 117 K C -0.140 176.039 176.600 -0.702 0.000 0.967 117 K CA -0.203 55.783 56.287 -0.502 0.000 0.855 117 K CB 1.530 33.680 32.500 -0.583 0.000 1.101 117 K HN 0.944 nan 8.250 nan 0.000 0.433 118 G N 3.494 111.943 108.800 -0.584 0.000 2.335 118 G HA2 0.304 4.264 3.960 0.001 0.000 0.314 118 G HA3 0.304 4.264 3.960 0.001 0.000 0.314 118 G C -1.331 173.336 174.900 -0.388 0.000 1.129 118 G CA -0.629 44.260 45.100 -0.352 0.000 0.912 118 G HN 0.544 nan 8.290 nan 0.000 0.443 119 W N 2.826 124.203 121.300 0.130 0.000 2.361 119 W HA 0.403 5.064 4.660 0.002 0.000 0.309 119 W C 0.444 177.020 176.519 0.096 0.000 1.122 119 W CA -1.084 56.327 57.345 0.109 0.000 1.208 119 W CB 1.728 31.253 29.460 0.107 0.000 1.246 119 W HN 0.213 nan 8.180 nan 0.000 0.490 120 L N 3.171 124.581 121.223 0.312 0.000 2.515 120 L HA 0.330 4.671 4.340 0.001 0.000 0.223 120 L C 0.001 176.979 176.870 0.180 0.000 1.079 120 L CA 0.187 55.138 54.840 0.184 0.000 0.857 120 L CB -1.021 41.112 42.059 0.123 0.000 1.050 120 L HN 0.374 nan 8.230 nan 0.000 0.476 121 L N -0.468 120.896 121.223 0.235 0.000 2.401 121 L HA 0.557 4.898 4.340 0.001 0.000 0.266 121 L C -1.272 175.676 176.870 0.129 0.000 0.991 121 L CA 0.005 54.941 54.840 0.160 0.000 0.818 121 L CB 1.960 44.102 42.059 0.137 0.000 1.321 121 L HN 0.059 nan 8.230 nan 0.000 0.413 122 Q N 4.304 124.143 119.800 0.064 0.000 2.331 122 Q HA 0.369 4.709 4.340 0.001 0.000 0.249 122 Q C -1.910 174.093 176.000 0.005 0.000 0.913 122 Q CA -0.687 55.111 55.803 -0.008 0.000 0.874 122 Q CB 2.292 31.001 28.738 -0.048 0.000 1.384 122 Q HN 0.797 nan 8.270 nan 0.000 0.427 123 D N 0.317 120.729 120.400 0.021 0.000 2.837 123 D HA 0.168 4.809 4.640 0.001 0.000 0.294 123 D C 0.533 176.844 176.300 0.017 0.000 1.158 123 D CA -0.532 53.484 54.000 0.026 0.000 1.073 123 D CB 0.722 41.548 40.800 0.044 0.000 1.419 123 D HN 0.363 nan 8.370 nan 0.000 0.584 124 E N -0.403 119.812 120.200 0.024 0.000 2.086 124 E HA -0.249 4.102 4.350 0.001 0.000 0.205 124 E C 1.017 177.596 176.600 -0.035 0.000 1.027 124 E CA 2.273 58.669 56.400 -0.007 0.000 0.830 124 E CB -0.139 29.569 29.700 0.012 0.000 0.751 124 E HN 0.432 nan 8.360 nan 0.000 0.456 125 N N -2.184 116.548 118.700 0.054 0.000 2.294 125 N HA 0.060 4.800 4.740 0.001 0.000 0.186 125 N C -0.686 174.737 175.510 -0.146 0.000 1.107 125 N CA 0.073 53.056 53.050 -0.111 0.000 0.884 125 N CB 0.556 38.994 38.487 -0.081 0.000 1.030 125 N HN 0.020 nan 8.380 nan 0.000 0.482 126 Y N 1.071 121.357 120.300 -0.023 0.000 2.446 126 Y HA 0.443 4.993 4.550 0.001 0.000 0.345 126 Y C -0.360 175.490 175.900 -0.083 0.000 0.984 126 Y CA -1.491 56.622 58.100 0.022 0.000 1.058 126 Y CB 1.659 40.177 38.460 0.096 0.000 1.220 126 Y HN -0.151 nan 8.280 nan 0.000 0.455 127 K N 1.147 121.551 120.400 0.006 0.000 2.601 127 K HA 0.949 5.270 4.320 0.001 0.000 0.249 127 K C -1.742 174.955 176.600 0.162 0.000 0.966 127 K CA -0.897 55.325 56.287 -0.107 0.000 0.827 127 K CB 1.954 34.044 32.500 -0.684 0.000 1.178 127 K HN 0.624 nan 8.250 nan 0.000 0.437 128 A N 2.294 125.320 122.820 0.342 0.000 2.340 128 A HA 0.955 5.276 4.320 0.001 0.000 0.331 128 A C -0.170 177.733 177.584 0.531 0.000 1.140 128 A CA -0.184 52.119 52.037 0.444 0.000 0.801 128 A CB 1.565 20.734 19.000 0.282 0.000 1.234 128 A HN 1.024 nan 8.150 nan 0.000 0.469 129 G N -0.307 108.727 108.800 0.391 0.000 2.494 129 G HA2 0.572 4.533 3.960 0.001 0.000 0.308 129 G HA3 0.572 4.533 3.960 0.001 0.000 0.308 129 G C -0.968 173.935 174.900 0.005 0.000 1.263 129 G CA 0.001 45.193 45.100 0.153 0.000 0.840 129 G HN 1.412 nan 8.290 nan 0.000 0.479 130 I N -1.491 119.015 120.570 -0.107 0.000 2.846 130 I HA 0.917 5.088 4.170 0.001 0.000 0.307 130 I C -0.236 175.795 176.117 -0.143 0.000 1.053 130 I CA -0.867 60.397 61.300 -0.061 0.000 1.050 130 I CB 2.323 40.308 38.000 -0.024 0.000 1.239 130 I HN 0.764 nan 8.210 nan 0.000 0.439 131 T N 0.818 115.344 114.554 -0.047 0.000 2.906 131 T HA 0.884 5.234 4.350 0.001 0.000 0.295 131 T C -0.736 173.951 174.700 -0.022 0.000 1.061 131 T CA -0.634 61.437 62.100 -0.049 0.000 1.000 131 T CB 1.923 70.809 68.868 0.031 0.000 1.103 131 T HN 1.203 nan 8.240 nan 0.000 0.486 132 A N 0.569 123.315 122.820 -0.124 0.000 2.498 132 A HA 1.077 5.398 4.320 0.001 0.000 0.298 132 A C 0.052 177.354 177.584 -0.470 0.000 1.075 132 A CA -0.379 51.501 52.037 -0.262 0.000 0.714 132 A CB 1.567 20.472 19.000 -0.158 0.000 1.299 132 A HN 1.907 nan 8.150 nan 0.000 0.407 133 G N -1.178 107.113 108.800 -0.847 0.000 2.430 133 G HA2 0.529 4.490 3.960 0.001 0.000 0.300 133 G HA3 0.529 4.490 3.960 0.001 0.000 0.300 133 G C -2.231 172.373 174.900 -0.493 0.000 1.330 133 G CA -0.337 44.329 45.100 -0.724 0.000 0.813 133 G HN 1.540 nan 8.290 nan 0.000 0.487 134 Y N 0.376 120.569 120.300 -0.178 0.000 2.421 134 Y HA 0.726 5.277 4.550 0.001 0.000 0.339 134 Y C -0.445 175.504 175.900 0.081 0.000 0.996 134 Y CA -0.603 57.495 58.100 -0.004 0.000 1.046 134 Y CB 2.032 40.495 38.460 0.005 0.000 1.226 134 Y HN 0.570 nan 8.280 nan 0.000 0.445 135 Q N 4.081 123.563 119.800 -0.530 0.000 2.394 135 Q HA 0.421 4.761 4.340 0.001 0.000 0.273 135 Q C -1.604 173.900 176.000 -0.826 0.000 1.089 135 Q CA -1.100 54.383 55.803 -0.533 0.000 0.812 135 Q CB 2.974 31.506 28.738 -0.342 0.000 1.353 135 Q HN 0.745 nan 8.270 nan 0.000 0.438 136 E N 0.687 120.348 120.200 -0.899 0.000 2.275 136 E HA 0.467 4.817 4.350 0.001 0.000 0.270 136 E C -1.638 174.615 176.600 -0.578 0.000 0.882 136 E CA -0.307 55.692 56.400 -0.669 0.000 0.758 136 E CB 2.099 31.451 29.700 -0.581 0.000 1.195 136 E HN 0.441 nan 8.360 nan 0.000 0.419 137 T N 3.305 117.620 114.554 -0.398 0.000 2.886 137 T HA 0.547 4.897 4.350 0.001 0.000 0.292 137 T C -0.810 173.565 174.700 -0.541 0.000 1.012 137 T CA -0.752 61.064 62.100 -0.473 0.000 0.982 137 T CB 1.179 69.851 68.868 -0.327 0.000 1.018 137 T HN 0.338 nan 8.240 nan 0.000 0.451 138 R N 1.490 121.542 120.500 -0.746 0.000 2.686 138 R HA 0.726 5.067 4.340 0.001 0.000 0.283 138 R C -1.552 174.207 176.300 -0.901 0.000 0.978 138 R CA -0.756 54.963 56.100 -0.637 0.000 0.897 138 R CB 1.720 31.823 30.300 -0.328 0.000 1.192 138 R HN 0.431 nan 8.270 nan 0.000 0.457 139 F N -0.264 119.577 119.950 -0.181 0.000 2.565 139 F HA 0.519 5.046 4.527 0.001 0.000 0.313 139 F C 0.117 175.561 175.800 -0.594 0.000 1.091 139 F CA -0.802 56.946 58.000 -0.419 0.000 0.915 139 F CB 2.534 41.240 39.000 -0.491 0.000 1.208 139 F HN 0.279 nan 8.300 nan 0.000 0.453 140 S N 2.401 117.705 115.700 -0.660 0.000 2.571 140 S HA 0.685 5.156 4.470 0.001 0.000 0.284 140 S C -1.704 172.531 174.600 -0.609 0.000 1.128 140 S CA -0.445 57.399 58.200 -0.593 0.000 0.970 140 S CB 0.873 63.601 63.200 -0.787 0.000 1.039 140 S HN 0.581 nan 8.310 nan 0.000 0.485 141 W N 1.563 122.737 121.300 -0.210 0.000 2.962 141 W HA 0.498 5.159 4.660 0.001 0.000 0.341 141 W C -0.911 175.595 176.519 -0.022 0.000 1.155 141 W CA -0.781 56.513 57.345 -0.085 0.000 1.165 141 W CB 2.066 31.467 29.460 -0.099 0.000 1.435 141 W HN 0.439 nan 8.180 nan 0.000 0.546 142 T N 1.435 116.214 114.554 0.376 0.000 2.965 142 T HA 0.435 4.786 4.350 0.001 0.000 0.306 142 T C -0.380 174.515 174.700 0.324 0.000 0.991 142 T CA -0.434 61.855 62.100 0.316 0.000 1.001 142 T CB 1.315 70.290 68.868 0.179 0.000 0.984 142 T HN 0.441 nan 8.240 nan 0.000 0.446 143 A N 3.316 126.332 122.820 0.326 0.000 2.362 143 A HA 0.695 5.016 4.320 0.001 0.000 0.276 143 A C 0.694 178.238 177.584 -0.066 0.000 1.153 143 A CA -0.485 51.585 52.037 0.056 0.000 0.813 143 A CB -0.037 18.787 19.000 -0.294 0.000 1.081 143 A HN 0.832 nan 8.150 nan 0.000 0.507 144 T N 0.146 114.690 114.554 -0.017 0.000 2.893 144 T HA 0.752 5.103 4.350 0.001 0.000 0.291 144 T C 0.669 175.382 174.700 0.022 0.000 1.028 144 T CA 0.253 62.342 62.100 -0.019 0.000 0.995 144 T CB 1.332 70.211 68.868 0.019 0.000 1.051 144 T HN 2.502 nan 8.240 nan 0.000 0.470 145 G N 1.718 110.532 108.800 0.023 0.000 2.556 145 G HA2 0.259 4.220 3.960 0.001 0.000 0.283 145 G HA3 0.259 4.220 3.960 0.001 0.000 0.283 145 G C 0.815 175.792 174.900 0.128 0.000 1.177 145 G CA 0.849 46.014 45.100 0.108 0.000 0.978 145 G HN 2.781 nan 8.290 nan 0.000 0.554 146 G N -1.934 106.932 108.800 0.110 0.000 2.642 146 G HA2 0.385 4.346 3.960 0.001 0.000 0.231 146 G HA3 0.385 4.346 3.960 0.001 0.000 0.231 146 G C 0.467 175.486 174.900 0.199 0.000 1.338 146 G CA 1.607 46.702 45.100 -0.008 0.000 0.883 146 G HN 2.885 nan 8.290 nan 0.000 0.570 147 S N -1.430 114.291 115.700 0.034 0.000 2.851 147 S HA 0.958 5.429 4.470 0.001 0.000 0.313 147 S C -0.747 173.909 174.600 0.093 0.000 1.163 147 S CA 0.173 58.407 58.200 0.057 0.000 0.850 147 S CB 2.299 65.383 63.200 -0.194 0.000 1.245 147 S HN 2.474 nan 8.310 nan 0.000 0.558 148 Y N -1.621 118.527 120.300 -0.253 0.000 2.565 148 Y HA 0.751 5.302 4.550 0.001 0.000 0.330 148 Y C -1.498 174.163 175.900 -0.399 0.000 1.150 148 Y CA -1.017 56.853 58.100 -0.383 0.000 1.055 148 Y CB 0.817 38.916 38.460 -0.601 0.000 1.337 148 Y HN 0.799 nan 8.280 nan 0.000 0.457 149 S N 2.135 117.749 115.700 -0.142 0.000 2.532 149 S HA 0.718 5.189 4.470 0.001 0.000 0.299 149 S C -1.773 172.982 174.600 0.259 0.000 1.105 149 S CA -0.767 57.443 58.200 0.016 0.000 1.018 149 S CB 1.440 64.713 63.200 0.122 0.000 1.021 149 S HN 0.530 nan 8.310 nan 0.000 0.483 150 Y N 1.430 121.891 120.300 0.269 0.000 2.509 150 Y HA 0.537 5.087 4.550 0.001 0.000 0.341 150 Y C 1.083 177.086 175.900 0.171 0.000 1.038 150 Y CA -1.733 56.468 58.100 0.167 0.000 1.089 150 Y CB 0.754 39.240 38.460 0.043 0.000 1.241 150 Y HN 0.846 nan 8.280 nan 0.000 0.468 151 N N 2.039 120.911 118.700 0.286 0.000 2.693 151 N HA -0.281 4.460 4.740 0.001 0.000 0.249 151 N C -0.723 174.909 175.510 0.203 0.000 1.119 151 N CA 1.235 54.406 53.050 0.201 0.000 0.717 151 N CB -1.004 37.597 38.487 0.190 0.000 1.071 151 N HN 0.821 nan 8.380 nan 0.000 0.555 152 N N -1.144 117.698 118.700 0.237 0.000 2.725 152 N HA -0.125 4.616 4.740 0.001 0.000 0.256 152 N C 0.808 176.406 175.510 0.147 0.000 1.087 152 N CA 2.222 55.382 53.050 0.182 0.000 0.690 152 N CB -1.518 37.026 38.487 0.095 0.000 0.891 152 N HN 1.050 nan 8.380 nan 0.000 0.553 153 G N -1.668 107.238 108.800 0.176 0.000 2.157 153 G HA2 -0.222 3.739 3.960 0.001 0.000 0.248 153 G HA3 -0.222 3.739 3.960 0.001 0.000 0.248 153 G C 1.025 175.986 174.900 0.102 0.000 0.979 153 G CA 0.939 46.106 45.100 0.112 0.000 0.650 153 G HN 1.150 nan 8.290 nan 0.000 0.529 154 A N -0.998 121.932 122.820 0.184 0.000 2.067 154 A HA 0.525 4.846 4.320 0.001 0.000 0.217 154 A C 0.693 178.347 177.584 0.117 0.000 1.156 154 A CA 1.145 53.289 52.037 0.178 0.000 0.683 154 A CB 0.059 19.244 19.000 0.309 0.000 0.808 154 A HN 0.857 nan 8.150 nan 0.000 0.455 155 Y N -0.574 119.780 120.300 0.090 0.000 2.373 155 Y HA 0.410 4.961 4.550 0.001 0.000 0.327 155 Y C 0.242 176.132 175.900 -0.017 0.000 1.036 155 Y CA -0.543 57.611 58.100 0.090 0.000 1.265 155 Y CB 1.740 40.316 38.460 0.193 0.000 1.108 155 Y HN 0.010 nan 8.280 nan 0.000 0.471 156 T N 2.004 116.514 114.554 -0.075 0.000 2.875 156 T HA 0.868 5.219 4.350 0.001 0.000 0.284 156 T C 0.084 174.429 174.700 -0.592 0.000 0.995 156 T CA -0.069 61.814 62.100 -0.363 0.000 1.060 156 T CB 0.991 69.712 68.868 -0.245 0.000 0.967 156 T HN 0.906 nan 8.240 nan 0.000 0.476 157 G N 3.166 111.183 108.800 -1.306 0.000 2.495 157 G HA2 0.481 4.442 3.960 0.001 0.000 0.294 157 G HA3 0.481 4.442 3.960 0.001 0.000 0.294 157 G C -1.944 172.378 174.900 -0.964 0.000 1.397 157 G CA -1.007 43.488 45.100 -1.008 0.000 0.790 157 G HN 0.793 nan 8.290 nan 0.000 0.486 158 N N -1.211 117.297 118.700 -0.320 0.000 2.312 158 N HA 0.719 5.459 4.740 0.001 0.000 0.296 158 N C -1.243 174.252 175.510 -0.025 0.000 1.193 158 N CA -0.666 52.310 53.050 -0.123 0.000 0.773 158 N CB 2.033 40.485 38.487 -0.057 0.000 1.435 158 N HN 0.323 nan 8.380 nan 0.000 0.484 159 F N 0.423 120.452 119.950 0.131 0.000 2.378 159 F HA 0.444 4.972 4.527 0.001 0.000 0.325 159 F C -1.731 174.112 175.800 0.071 0.000 1.097 159 F CA -2.090 55.981 58.000 0.118 0.000 1.079 159 F CB 0.244 39.319 39.000 0.126 0.000 1.240 159 F HN 0.240 nan 8.300 nan 0.000 0.519 160 P HA -0.012 nan 4.420 nan 0.000 0.262 160 P C -0.782 176.602 177.300 0.141 0.000 1.199 160 P CA -0.206 62.981 63.100 0.146 0.000 0.763 160 P CB 0.200 31.969 31.700 0.115 0.000 0.790 161 K N 2.828 123.289 120.400 0.102 0.000 2.504 161 K HA 0.060 4.381 4.320 0.001 0.000 0.278 161 K C 1.430 178.068 176.600 0.064 0.000 1.025 161 K CA 1.227 57.562 56.287 0.080 0.000 1.093 161 K CB -0.659 31.874 32.500 0.054 0.000 0.873 161 K HN 0.894 nan 8.250 nan 0.000 0.483 162 G N 1.214 110.049 108.800 0.058 0.000 2.143 162 G HA2 -0.250 3.711 3.960 0.001 0.000 0.248 162 G HA3 -0.250 3.711 3.960 0.001 0.000 0.248 162 G C 0.081 174.996 174.900 0.025 0.000 0.991 162 G CA 0.114 45.236 45.100 0.038 0.000 0.689 162 G HN 0.395 nan 8.290 nan 0.000 0.522 163 V N 0.591 120.527 119.914 0.036 0.000 2.509 163 V HA 0.395 4.516 4.120 0.001 0.000 0.284 163 V C 1.321 177.405 176.094 -0.017 0.000 1.047 163 V CA -0.816 61.495 62.300 0.018 0.000 0.952 163 V CB 1.412 33.273 31.823 0.062 0.000 0.988 163 V HN 0.405 nan 8.190 nan 0.000 0.469 164 R N 2.818 123.277 120.500 -0.068 0.000 2.488 164 R HA 0.091 4.431 4.340 0.001 0.000 0.317 164 R C 0.430 176.734 176.300 0.007 0.000 0.941 164 R CA -0.038 55.995 56.100 -0.112 0.000 1.076 164 R CB 0.321 30.367 30.300 -0.423 0.000 0.917 164 R HN 0.635 nan 8.270 nan 0.000 0.407 165 V N 4.331 124.248 119.914 0.004 0.000 2.735 165 V HA 0.161 4.281 4.120 0.001 0.000 0.234 165 V C 0.642 176.723 176.094 -0.022 0.000 1.121 165 V CA 0.753 62.998 62.300 -0.091 0.000 1.160 165 V CB 0.294 31.840 31.823 -0.461 0.000 0.908 165 V HN 0.543 nan 8.190 nan 0.000 0.495 166 I N 0.597 121.139 120.570 -0.047 0.000 2.533 166 I HA 0.601 4.772 4.170 0.001 0.000 0.290 166 I C 0.033 176.312 176.117 0.269 0.000 1.056 166 I CA -0.193 61.091 61.300 -0.026 0.000 1.057 166 I CB 1.025 38.945 38.000 -0.133 0.000 1.240 166 I HN 0.232 nan 8.210 nan 0.000 0.423 167 G N 4.721 113.627 108.800 0.176 0.000 2.371 167 G HA2 0.559 4.520 3.960 0.001 0.000 0.326 167 G HA3 0.559 4.520 3.960 0.001 0.000 0.326 167 G C -1.971 173.005 174.900 0.127 0.000 1.127 167 G CA -0.291 44.947 45.100 0.229 0.000 0.885 167 G HN 0.497 nan 8.290 nan 0.000 0.477 168 Y N 2.338 122.528 120.300 -0.183 0.000 2.441 168 Y HA 0.445 4.996 4.550 0.001 0.000 0.334 168 Y C -0.781 175.031 175.900 -0.146 0.000 1.061 168 Y CA -1.287 56.622 58.100 -0.317 0.000 1.032 168 Y CB 1.739 39.635 38.460 -0.941 0.000 1.266 168 Y HN 0.728 nan 8.280 nan 0.000 0.441 169 N N 4.934 123.246 118.700 -0.647 0.000 2.229 169 N HA 0.495 5.236 4.740 0.001 0.000 0.298 169 N C -1.748 173.383 175.510 -0.632 0.000 1.114 169 N CA -0.899 51.866 53.050 -0.476 0.000 0.776 169 N CB 2.945 41.271 38.487 -0.268 0.000 1.501 169 N HN 0.729 nan 8.380 nan 0.000 0.474 170 Q N 0.452 120.049 119.800 -0.339 0.000 2.413 170 Q HA 0.496 4.837 4.340 0.001 0.000 0.276 170 Q C -1.168 174.606 176.000 -0.377 0.000 1.099 170 Q CA -0.832 54.763 55.803 -0.348 0.000 0.814 170 Q CB 3.098 31.780 28.738 -0.094 0.000 1.379 170 Q HN 0.442 nan 8.270 nan 0.000 0.436 171 R N 1.556 121.722 120.500 -0.555 0.000 2.564 171 R HA 0.460 4.801 4.340 0.001 0.000 0.284 171 R C -1.808 174.106 176.300 -0.643 0.000 1.031 171 R CA -0.446 55.375 56.100 -0.465 0.000 0.904 171 R CB 1.097 31.239 30.300 -0.263 0.000 1.199 171 R HN 0.520 nan 8.270 nan 0.000 0.443 172 F N 1.576 121.391 119.950 -0.225 0.000 2.500 172 F HA 0.352 4.879 4.527 0.001 0.000 0.349 172 F C -0.067 175.603 175.800 -0.216 0.000 1.127 172 F CA -0.480 57.377 58.000 -0.239 0.000 0.998 172 F CB 2.135 40.766 39.000 -0.615 0.000 1.237 172 F HN 0.215 nan 8.300 nan 0.000 0.439 173 S N 5.114 120.820 115.700 0.011 0.000 2.501 173 S HA 0.940 5.410 4.470 0.001 0.000 0.301 173 S C -0.510 174.008 174.600 -0.136 0.000 1.096 173 S CA -0.799 57.323 58.200 -0.130 0.000 1.063 173 S CB 1.754 64.975 63.200 0.035 0.000 1.042 173 S HN 0.623 nan 8.310 nan 0.000 0.494 174 M N -0.058 119.274 119.600 -0.447 0.000 2.415 174 M HA 0.485 4.965 4.480 0.001 0.000 0.292 174 M C -3.498 172.661 176.300 -0.236 0.000 1.107 174 M CA -1.677 53.498 55.300 -0.209 0.000 0.927 174 M CB 1.610 34.113 32.600 -0.162 0.000 1.808 174 M HN 0.199 nan 8.290 nan 0.000 0.509 175 P HA 0.480 nan 4.420 nan 0.000 0.284 175 P C -1.876 175.591 177.300 0.279 0.000 1.253 175 P CA -0.063 63.135 63.100 0.164 0.000 0.800 175 P CB 0.380 32.141 31.700 0.101 0.000 0.961 176 Y N 0.780 121.170 120.300 0.150 0.000 2.669 176 Y HA 0.850 5.401 4.550 0.001 0.000 0.335 176 Y C -1.342 174.682 175.900 0.208 0.000 1.116 176 Y CA -1.481 56.745 58.100 0.210 0.000 1.081 176 Y CB 1.123 39.616 38.460 0.055 0.000 1.297 176 Y HN 0.171 nan 8.280 nan 0.000 0.484 177 I N 0.392 121.251 120.570 0.482 0.000 2.994 177 I HA 0.832 5.003 4.170 0.001 0.000 0.306 177 I C -0.198 176.116 176.117 0.328 0.000 1.195 177 I CA -0.921 60.565 61.300 0.310 0.000 1.001 177 I CB 2.670 40.870 38.000 0.332 0.000 1.244 177 I HN 1.087 nan 8.210 nan 0.000 0.437 178 G N 3.125 112.052 108.800 0.213 0.000 2.377 178 G HA2 0.542 4.503 3.960 0.001 0.000 0.302 178 G HA3 0.542 4.503 3.960 0.001 0.000 0.302 178 G C -2.109 172.887 174.900 0.159 0.000 1.296 178 G CA -0.784 44.417 45.100 0.168 0.000 0.834 178 G HN 0.415 nan 8.290 nan 0.000 0.491 179 L N 0.003 121.352 121.223 0.210 0.000 2.334 179 L HA 0.840 5.181 4.340 0.001 0.000 0.273 179 L C 0.244 177.222 176.870 0.180 0.000 1.013 179 L CA -1.025 53.927 54.840 0.186 0.000 0.816 179 L CB 2.135 44.331 42.059 0.228 0.000 1.278 179 L HN 0.856 nan 8.230 nan 0.000 0.431 180 A N 1.178 124.089 122.820 0.151 0.000 2.359 180 A HA 0.855 5.176 4.320 0.001 0.000 0.303 180 A C -0.319 177.468 177.584 0.338 0.000 1.066 180 A CA -0.355 51.799 52.037 0.196 0.000 0.730 180 A CB 1.587 20.618 19.000 0.052 0.000 1.211 180 A HN 0.768 nan 8.150 nan 0.000 0.439 181 G N 0.305 109.290 108.800 0.309 0.000 2.481 181 G HA2 0.613 4.574 3.960 0.001 0.000 0.315 181 G HA3 0.613 4.574 3.960 0.001 0.000 0.315 181 G C -1.023 174.017 174.900 0.233 0.000 1.231 181 G CA -0.425 44.851 45.100 0.292 0.000 0.968 181 G HN 0.799 nan 8.290 nan 0.000 0.482 182 Q N 0.158 120.045 119.800 0.145 0.000 2.268 182 Q HA 0.405 4.746 4.340 0.001 0.000 0.266 182 Q C -2.339 173.628 176.000 -0.055 0.000 1.006 182 Q CA -0.818 54.995 55.803 0.016 0.000 0.824 182 Q CB 2.720 31.405 28.738 -0.089 0.000 1.306 182 Q HN 0.594 nan 8.270 nan 0.000 0.424 183 Y N 3.283 123.438 120.300 -0.242 0.000 2.376 183 Y HA 0.581 5.132 4.550 0.001 0.000 0.340 183 Y C -1.412 174.326 175.900 -0.269 0.000 0.965 183 Y CA -0.532 57.337 58.100 -0.384 0.000 1.078 183 Y CB 1.514 39.748 38.460 -0.377 0.000 1.193 183 Y HN 0.600 nan 8.280 nan 0.000 0.452 184 R N 6.202 126.130 120.500 -0.952 0.000 2.502 184 R HA 0.518 4.859 4.340 0.001 0.000 0.300 184 R C -1.934 173.950 176.300 -0.694 0.000 0.984 184 R CA -1.021 54.689 56.100 -0.650 0.000 0.882 184 R CB 2.024 32.098 30.300 -0.377 0.000 1.180 184 R HN 0.655 nan 8.270 nan 0.000 0.444 185 I N 3.950 124.286 120.570 -0.389 0.000 2.537 185 I HA 0.248 4.419 4.170 0.001 0.000 0.276 185 I C -0.197 175.915 176.117 -0.008 0.000 1.063 185 I CA 0.081 61.279 61.300 -0.171 0.000 1.144 185 I CB -0.059 37.933 38.000 -0.013 0.000 1.252 185 I HN 0.842 nan 8.210 nan 0.000 0.480 186 N N 3.523 122.198 118.700 -0.042 0.000 1.584 186 N HA -0.297 4.443 4.740 0.001 0.000 0.165 186 N C -0.054 175.468 175.510 0.020 0.000 0.759 186 N CA 1.645 54.694 53.050 -0.001 0.000 1.144 186 N CB -0.792 37.728 38.487 0.055 0.000 1.365 186 N HN 0.751 nan 8.380 nan 0.000 0.454 187 D N 1.240 121.722 120.400 0.136 0.000 2.336 187 D HA 0.096 4.737 4.640 0.001 0.000 0.228 187 D C -0.516 175.991 176.300 0.345 0.000 1.120 187 D CA 0.145 54.295 54.000 0.250 0.000 0.839 187 D CB -0.448 40.529 40.800 0.296 0.000 0.932 187 D HN 0.320 nan 8.370 nan 0.000 0.509 188 F N 1.130 121.093 119.950 0.021 0.000 2.495 188 F HA 0.501 5.029 4.527 0.001 0.000 0.327 188 F C -0.867 174.874 175.800 -0.099 0.000 1.103 188 F CA -1.128 56.767 58.000 -0.175 0.000 0.949 188 F CB 1.891 40.718 39.000 -0.289 0.000 1.142 188 F HN -0.108 nan 8.300 nan 0.000 0.457 189 E N 7.035 126.553 120.200 -1.138 0.000 2.275 189 E HA 0.483 4.834 4.350 0.001 0.000 0.270 189 E C -2.271 173.661 176.600 -1.114 0.000 0.882 189 E CA -0.857 55.040 56.400 -0.838 0.000 0.758 189 E CB 2.049 31.604 29.700 -0.242 0.000 1.195 189 E HN 0.862 nan 8.360 nan 0.000 0.419 190 L N 4.381 125.204 121.223 -0.666 0.000 2.362 190 L HA 0.599 4.939 4.340 0.001 0.000 0.275 190 L C -1.526 175.285 176.870 -0.098 0.000 0.998 190 L CA -0.692 53.977 54.840 -0.285 0.000 0.820 190 L CB 1.498 43.590 42.059 0.055 0.000 1.270 190 L HN 0.546 nan 8.230 nan 0.000 0.415 191 N N 4.293 122.965 118.700 -0.047 0.000 2.354 191 N HA 0.679 5.420 4.740 0.001 0.000 0.287 191 N C -1.161 174.396 175.510 0.079 0.000 1.016 191 N CA -0.366 52.697 53.050 0.021 0.000 0.871 191 N CB 2.239 40.723 38.487 -0.006 0.000 1.299 191 N HN 0.688 nan 8.380 nan 0.000 0.482 192 A N 1.988 124.881 122.820 0.121 0.000 2.380 192 A HA 0.876 5.197 4.320 0.001 0.000 0.315 192 A C -1.072 176.616 177.584 0.172 0.000 1.101 192 A CA -0.526 51.598 52.037 0.145 0.000 0.771 192 A CB 1.394 20.479 19.000 0.141 0.000 1.287 192 A HN 0.601 nan 8.150 nan 0.000 0.436 193 L N 0.528 121.860 121.223 0.183 0.000 2.556 193 L HA 0.760 5.101 4.340 0.001 0.000 0.257 193 L C -1.969 175.057 176.870 0.261 0.000 0.955 193 L CA -0.339 54.620 54.840 0.199 0.000 0.850 193 L CB 2.218 44.367 42.059 0.151 0.000 1.398 193 L HN 0.791 nan 8.230 nan 0.000 0.412 194 F N 3.024 123.031 119.950 0.096 0.000 2.562 194 F HA 0.675 5.202 4.527 0.001 0.000 0.319 194 F C -0.958 174.912 175.800 0.117 0.000 1.154 194 F CA -0.432 57.622 58.000 0.089 0.000 0.931 194 F CB 1.335 40.388 39.000 0.088 0.000 1.198 194 F HN 0.363 nan 8.300 nan 0.000 0.444 195 K N 4.788 124.842 120.400 -0.576 0.000 2.288 195 K HA 0.824 5.144 4.320 0.001 0.000 0.234 195 K C -1.722 174.493 176.600 -0.641 0.000 1.037 195 K CA -0.824 55.201 56.287 -0.436 0.000 0.914 195 K CB 1.852 34.141 32.500 -0.351 0.000 1.197 195 K HN 0.539 nan 8.250 nan 0.000 0.471 196 F N -0.771 118.986 119.950 -0.321 0.000 2.740 196 F HA 0.422 4.950 4.527 0.001 0.000 0.312 196 F C -1.929 173.840 175.800 -0.052 0.000 1.121 196 F CA -0.369 57.451 58.000 -0.299 0.000 0.977 196 F CB 1.399 40.212 39.000 -0.311 0.000 1.265 196 F HN 0.399 nan 8.300 nan 0.000 0.443 197 S N 3.423 118.607 115.700 -0.860 0.000 2.562 197 S HA 0.341 4.811 4.470 0.001 0.000 0.274 197 S C -1.090 172.721 174.600 -1.316 0.000 1.160 197 S CA -0.442 57.293 58.200 -0.775 0.000 0.933 197 S CB 1.612 64.729 63.200 -0.137 0.000 1.100 197 S HN 0.784 nan 8.310 nan 0.000 0.468 198 D N 2.693 122.044 120.400 -1.748 0.000 2.340 198 D HA 0.301 4.942 4.640 0.001 0.000 0.217 198 D C 0.040 175.762 176.300 -0.964 0.000 1.081 198 D CA 0.230 53.448 54.000 -1.304 0.000 0.842 198 D CB 0.331 40.468 40.800 -1.106 0.000 0.934 198 D HN 0.611 nan 8.370 nan 0.000 0.511 199 W N 1.158 122.402 121.300 -0.092 0.000 2.357 199 W HA 0.331 4.991 4.660 0.001 0.000 0.386 199 W C -0.471 176.036 176.519 -0.020 0.000 0.889 199 W CA -0.521 56.807 57.345 -0.029 0.000 2.425 199 W CB -0.579 28.883 29.460 0.003 0.000 1.244 199 W HN -0.299 nan 8.180 nan 0.000 0.646 200 V N 2.965 122.918 119.914 0.064 0.000 2.673 200 V HA 0.057 4.178 4.120 0.001 0.000 0.303 200 V C 0.825 176.992 176.094 0.121 0.000 1.046 200 V CA 0.357 62.716 62.300 0.098 0.000 1.126 200 V CB 0.405 32.298 31.823 0.116 0.000 0.934 200 V HN 0.030 nan 8.190 nan 0.000 0.487 201 R N 3.282 123.858 120.500 0.126 0.000 2.337 201 R HA 0.686 5.026 4.340 0.001 0.000 0.319 201 R C -0.386 175.940 176.300 0.044 0.000 0.954 201 R CA -0.250 55.895 56.100 0.075 0.000 0.840 201 R CB 1.813 32.186 30.300 0.123 0.000 1.164 201 R HN 0.821 nan 8.270 nan 0.000 0.472 202 A N 3.134 125.911 122.820 -0.073 0.000 2.337 202 A HA 0.688 5.009 4.320 0.001 0.000 0.329 202 A C -1.075 176.271 177.584 -0.398 0.000 1.146 202 A CA -0.600 51.339 52.037 -0.163 0.000 0.800 202 A CB 0.877 19.884 19.000 0.012 0.000 1.220 202 A HN 0.767 nan 8.150 nan 0.000 0.472 203 H N 0.211 119.117 119.070 -0.273 0.000 2.768 203 H HA 0.626 5.183 4.556 0.001 0.000 0.371 203 H C -1.231 173.942 175.328 -0.258 0.000 1.151 203 H CA -0.433 55.500 56.048 -0.191 0.000 1.165 203 H CB 1.955 31.622 29.762 -0.159 0.000 1.722 203 H HN 0.820 nan 8.280 nan 0.000 0.543 204 D N 0.749 121.121 120.400 -0.047 0.000 2.596 204 D HA 0.291 4.932 4.640 0.001 0.000 0.234 204 D C -0.952 175.304 176.300 -0.072 0.000 1.181 204 D CA -0.879 53.029 54.000 -0.154 0.000 0.856 204 D CB 1.435 42.163 40.800 -0.119 0.000 1.498 204 D HN 0.397 nan 8.370 nan 0.000 0.446 205 N N 0.621 119.216 118.700 -0.175 0.000 2.249 205 N HA 0.358 5.099 4.740 0.001 0.000 0.296 205 N C -1.871 173.674 175.510 0.059 0.000 1.051 205 N CA -0.456 52.575 53.050 -0.031 0.000 0.815 205 N CB 2.260 40.709 38.487 -0.063 0.000 1.487 205 N HN 0.541 nan 8.380 nan 0.000 0.475 206 D N 1.667 122.213 120.400 0.243 0.000 2.788 206 D HA 0.241 4.881 4.640 0.001 0.000 0.247 206 D C -1.286 175.192 176.300 0.296 0.000 1.236 206 D CA -0.208 54.033 54.000 0.402 0.000 0.898 206 D CB 1.386 42.541 40.800 0.591 0.000 1.401 206 D HN 0.305 nan 8.370 nan 0.000 0.549 207 E N 1.934 122.157 120.200 0.038 0.000 2.114 207 E HA 0.250 4.601 4.350 0.001 0.000 0.266 207 E C -0.869 175.562 176.600 -0.281 0.000 0.896 207 E CA -0.587 55.637 56.400 -0.293 0.000 0.750 207 E CB 1.039 30.273 29.700 -0.778 0.000 1.121 207 E HN 0.278 nan 8.360 nan 0.000 0.413 208 H N 2.902 121.896 119.070 -0.127 0.000 2.882 208 H HA 0.114 4.671 4.556 0.001 0.000 0.258 208 H C 0.042 175.333 175.328 -0.062 0.000 1.579 208 H CA -0.184 55.852 56.048 -0.020 0.000 1.340 208 H CB -0.228 29.639 29.762 0.174 0.000 1.645 208 H HN 0.697 nan 8.280 nan 0.000 0.541 209 Y N 0.722 121.076 120.300 0.091 0.000 2.315 209 Y HA -0.259 4.292 4.550 0.001 0.000 0.288 209 Y C 1.963 177.901 175.900 0.063 0.000 1.154 209 Y CA 0.595 58.730 58.100 0.058 0.000 1.229 209 Y CB -0.096 38.381 38.460 0.029 0.000 0.980 209 Y HN 0.542 nan 8.280 nan 0.000 0.540 210 M N -0.132 119.595 119.600 0.211 0.000 2.394 210 M HA -0.070 4.411 4.480 0.001 0.000 0.264 210 M C 0.896 177.280 176.300 0.140 0.000 1.073 210 M CA 1.450 56.849 55.300 0.166 0.000 1.111 210 M CB -0.259 32.437 32.600 0.160 0.000 1.401 210 M HN 0.310 nan 8.290 nan 0.000 0.448 211 R N 0.494 121.084 120.500 0.150 0.000 2.572 211 R HA 0.156 4.497 4.340 0.001 0.000 0.370 211 R C -0.640 175.697 176.300 0.063 0.000 1.005 211 R CA -0.005 56.159 56.100 0.106 0.000 1.146 211 R CB -1.042 29.332 30.300 0.124 0.000 1.390 211 R HN 0.323 nan 8.270 nan 0.000 0.553 212 D N 1.380 121.821 120.400 0.068 0.000 2.903 212 D HA -0.227 4.414 4.640 0.001 0.000 0.210 212 D C -0.492 175.774 176.300 -0.056 0.000 1.263 212 D CA 0.866 54.879 54.000 0.021 0.000 0.661 212 D CB -1.337 39.484 40.800 0.035 0.000 0.936 212 D HN 0.354 nan 8.370 nan 0.000 0.392 213 L N -1.036 120.115 121.223 -0.119 0.000 2.323 213 L HA 0.829 5.170 4.340 0.001 0.000 0.265 213 L C 0.529 177.084 176.870 -0.525 0.000 1.012 213 L CA -1.095 53.548 54.840 -0.329 0.000 0.820 213 L CB 2.214 44.035 42.059 -0.395 0.000 1.334 213 L HN 0.208 nan 8.230 nan 0.000 0.427 214 T N -0.028 114.089 114.554 -0.728 0.000 2.883 214 T HA 0.777 5.128 4.350 0.001 0.000 0.296 214 T C -1.598 172.530 174.700 -0.952 0.000 1.117 214 T CA -0.341 61.331 62.100 -0.713 0.000 1.006 214 T CB 1.173 69.869 68.868 -0.288 0.000 1.191 214 T HN 0.289 nan 8.240 nan 0.000 0.508 215 F N 0.905 120.853 119.950 -0.003 0.000 2.588 215 F HA 0.723 5.251 4.527 0.001 0.000 0.310 215 F C 0.275 176.087 175.800 0.021 0.000 1.082 215 F CA -1.108 56.898 58.000 0.009 0.000 0.929 215 F CB 2.063 41.072 39.000 0.017 0.000 1.254 215 F HN 0.336 nan 8.300 nan 0.000 0.455 216 R N 0.792 121.411 120.500 0.198 0.000 2.740 216 R HA 0.729 5.070 4.340 0.001 0.000 0.282 216 R C -1.456 174.915 176.300 0.119 0.000 0.969 216 R CA -0.940 55.236 56.100 0.126 0.000 0.918 216 R CB 2.256 32.603 30.300 0.079 0.000 1.175 216 R HN 0.635 nan 8.270 nan 0.000 0.464 217 E N 1.027 121.280 120.200 0.089 0.000 2.343 217 E HA 0.397 4.747 4.350 0.001 0.000 0.278 217 E C -1.599 174.988 176.600 -0.023 0.000 0.910 217 E CA -0.715 55.718 56.400 0.054 0.000 0.757 217 E CB 2.237 31.983 29.700 0.076 0.000 1.218 217 E HN 0.224 nan 8.360 nan 0.000 0.435 218 K N 0.759 121.114 120.400 -0.075 0.000 2.468 218 K HA 0.747 5.067 4.320 0.001 0.000 0.252 218 K C -1.414 175.106 176.600 -0.133 0.000 0.932 218 K CA -0.847 55.296 56.287 -0.239 0.000 0.794 218 K CB 2.260 34.643 32.500 -0.194 0.000 1.241 218 K HN 0.578 nan 8.250 nan 0.000 0.428 219 T N -1.640 112.823 114.554 -0.151 0.000 2.952 219 T HA 0.502 4.853 4.350 0.001 0.000 0.305 219 T C -0.746 173.940 174.700 -0.024 0.000 1.064 219 T CA -0.666 61.409 62.100 -0.042 0.000 1.008 219 T CB 1.656 70.538 68.868 0.024 0.000 1.078 219 T HN 0.258 nan 8.240 nan 0.000 0.459 220 S N 0.806 116.509 115.700 0.006 0.000 2.638 220 S HA 0.733 5.204 4.470 0.001 0.000 0.298 220 S C 1.283 175.909 174.600 0.043 0.000 1.111 220 S CA 0.328 58.548 58.200 0.034 0.000 1.027 220 S CB 1.014 64.239 63.200 0.042 0.000 1.064 220 S HN 2.066 nan 8.310 nan 0.000 0.525 221 G N 1.738 110.576 108.800 0.064 0.000 2.168 221 G HA2 -0.261 3.699 3.960 0.001 0.000 0.257 221 G HA3 -0.261 3.699 3.960 0.001 0.000 0.257 221 G C 0.162 175.026 174.900 -0.060 0.000 0.997 221 G CA 0.418 45.533 45.100 0.024 0.000 0.708 221 G HN 0.732 nan 8.290 nan 0.000 0.520 222 S N -0.587 115.094 115.700 -0.030 0.000 2.576 222 S HA 0.443 4.914 4.470 0.001 0.000 0.272 222 S C 0.708 175.192 174.600 -0.193 0.000 1.352 222 S CA -0.040 58.129 58.200 -0.052 0.000 1.021 222 S CB 1.354 64.586 63.200 0.053 0.000 0.887 222 S HN 0.757 nan 8.310 nan 0.000 0.542 223 R N 0.738 121.095 120.500 -0.238 0.000 2.441 223 R HA 0.433 4.773 4.340 0.001 0.000 0.284 223 R C -1.259 174.745 176.300 -0.492 0.000 1.070 223 R CA -0.356 55.457 56.100 -0.479 0.000 1.047 223 R CB 0.113 30.155 30.300 -0.429 0.000 1.016 223 R HN 0.699 nan 8.270 nan 0.000 0.477 224 Y N 3.497 123.221 120.300 -0.959 0.000 2.470 224 Y HA 0.460 5.011 4.550 0.001 0.000 0.341 224 Y C -2.034 173.258 175.900 -1.013 0.000 1.021 224 Y CA -0.930 56.634 58.100 -0.894 0.000 1.025 224 Y CB 1.284 39.280 38.460 -0.773 0.000 1.266 224 Y HN 0.635 nan 8.280 nan 0.000 0.448 225 Y N 3.504 123.009 120.300 -1.325 0.000 2.462 225 Y HA 0.825 5.376 4.550 0.001 0.000 0.346 225 Y C 0.267 175.366 175.900 -1.335 0.000 0.976 225 Y CA -1.064 56.434 58.100 -1.002 0.000 1.044 225 Y CB 2.641 40.925 38.460 -0.294 0.000 1.230 225 Y HN 0.862 nan 8.280 nan 0.000 0.455 226 G N 0.347 108.732 108.800 -0.693 0.000 2.746 226 G HA2 0.509 4.470 3.960 0.001 0.000 0.297 226 G HA3 0.509 4.470 3.960 0.001 0.000 0.297 226 G C -1.548 173.330 174.900 -0.038 0.000 1.426 226 G CA -0.824 44.038 45.100 -0.397 0.000 0.989 226 G HN 0.597 nan 8.290 nan 0.000 0.520 227 T N -1.107 113.501 114.554 0.091 0.000 2.906 227 T HA 0.726 5.076 4.350 0.001 0.000 0.295 227 T C -1.445 173.303 174.700 0.081 0.000 1.061 227 T CA -0.552 61.660 62.100 0.187 0.000 1.000 227 T CB 2.053 71.098 68.868 0.295 0.000 1.103 227 T HN 0.876 nan 8.240 nan 0.000 0.486 228 V N 4.252 124.234 119.914 0.113 0.000 2.577 228 V HA 0.613 4.733 4.120 0.001 0.000 0.294 228 V C -0.985 175.194 176.094 0.141 0.000 1.052 228 V CA -0.752 61.597 62.300 0.082 0.000 0.891 228 V CB 1.260 33.122 31.823 0.066 0.000 1.017 228 V HN 0.940 nan 8.190 nan 0.000 0.436 229 I N 5.954 126.640 120.570 0.193 0.000 2.545 229 I HA 0.697 4.868 4.170 0.001 0.000 0.292 229 I C -0.585 175.647 176.117 0.191 0.000 1.040 229 I CA 0.023 61.443 61.300 0.201 0.000 1.068 229 I CB 1.914 40.062 38.000 0.246 0.000 1.251 229 I HN 0.821 nan 8.210 nan 0.000 0.424 230 N N 5.971 124.746 118.700 0.126 0.000 2.329 230 N HA 0.836 5.577 4.740 0.001 0.000 0.282 230 N C -1.947 173.610 175.510 0.079 0.000 1.198 230 N CA -0.879 52.242 53.050 0.119 0.000 0.790 230 N CB 2.266 40.776 38.487 0.038 0.000 1.579 230 N HN 0.712 nan 8.380 nan 0.000 0.475 231 A N 0.307 123.208 122.820 0.135 0.000 2.393 231 A HA 0.877 5.197 4.320 0.001 0.000 0.306 231 A C -0.453 177.195 177.584 0.108 0.000 1.050 231 A CA -0.410 51.687 52.037 0.101 0.000 0.724 231 A CB 1.670 20.869 19.000 0.332 0.000 1.248 231 A HN 0.940 nan 8.150 nan 0.000 0.424 232 G N -0.301 108.415 108.800 -0.141 0.000 2.695 232 G HA2 0.614 4.575 3.960 0.001 0.000 0.290 232 G HA3 0.614 4.575 3.960 0.001 0.000 0.290 232 G C -2.013 172.769 174.900 -0.196 0.000 1.410 232 G CA -0.436 44.642 45.100 -0.035 0.000 0.844 232 G HN 0.529 nan 8.290 nan 0.000 0.478 233 Y N -0.581 119.743 120.300 0.040 0.000 2.391 233 Y HA 0.404 4.955 4.550 0.001 0.000 0.341 233 Y C -0.785 175.094 175.900 -0.034 0.000 0.965 233 Y CA -0.543 57.614 58.100 0.094 0.000 1.067 233 Y CB 2.267 40.820 38.460 0.155 0.000 1.199 233 Y HN 0.483 nan 8.280 nan 0.000 0.450 234 Y N 3.399 123.818 120.300 0.198 0.000 2.640 234 Y HA 0.102 4.653 4.550 0.002 0.000 0.355 234 Y C 1.373 177.357 175.900 0.140 0.000 1.088 234 Y CA -0.343 57.832 58.100 0.126 0.000 1.443 234 Y CB 0.360 38.854 38.460 0.057 0.000 1.224 234 Y HN 0.599 nan 8.280 nan 0.000 0.516 235 V N -0.099 119.939 119.914 0.207 0.000 2.667 235 V HA -0.027 4.094 4.120 0.001 0.000 0.252 235 V C 0.840 177.022 176.094 0.147 0.000 1.065 235 V CA 1.413 63.805 62.300 0.152 0.000 1.083 235 V CB -0.591 31.293 31.823 0.102 0.000 0.692 235 V HN 0.683 nan 8.190 nan 0.000 0.468 236 T N -4.908 109.754 114.554 0.179 0.000 2.838 236 T HA 0.587 4.937 4.350 0.001 0.000 0.292 236 T C -2.564 172.246 174.700 0.182 0.000 1.113 236 T CA -1.372 60.820 62.100 0.153 0.000 1.008 236 T CB 1.600 70.550 68.868 0.138 0.000 1.259 236 T HN -0.009 nan 8.240 nan 0.000 0.520 237 P HA 0.079 nan 4.420 nan 0.000 0.225 237 P C 0.791 178.103 177.300 0.020 0.000 1.148 237 P CA 0.790 63.901 63.100 0.019 0.000 0.779 237 P CB 0.056 31.742 31.700 -0.023 0.000 0.780 238 N N -1.559 117.161 118.700 0.034 0.000 2.184 238 N HA 0.200 4.941 4.740 0.001 0.000 0.206 238 N C 0.178 175.636 175.510 -0.086 0.000 1.151 238 N CA 0.085 53.038 53.050 -0.163 0.000 0.878 238 N CB 1.031 39.249 38.487 -0.449 0.000 1.014 238 N HN 0.005 nan 8.380 nan 0.000 0.512 239 A N 0.959 123.887 122.820 0.181 0.000 2.343 239 A HA 0.492 4.813 4.320 0.001 0.000 0.308 239 A C -0.561 177.058 177.584 0.059 0.000 1.092 239 A CA -0.587 51.571 52.037 0.202 0.000 0.751 239 A CB 1.785 20.945 19.000 0.267 0.000 1.203 239 A HN -0.011 nan 8.150 nan 0.000 0.452 240 K N 2.930 123.276 120.400 -0.090 0.000 2.413 240 K HA 0.562 4.883 4.320 0.001 0.000 0.257 240 K C -1.420 175.180 176.600 0.000 0.000 0.946 240 K CA -0.422 55.688 56.287 -0.295 0.000 0.823 240 K CB 1.619 33.662 32.500 -0.761 0.000 1.109 240 K HN 0.454 nan 8.250 nan 0.000 0.427 241 V N 6.575 126.498 119.914 0.015 0.000 2.461 241 V HA 0.362 4.483 4.120 0.001 0.000 0.275 241 V C -0.384 175.760 176.094 0.084 0.000 1.047 241 V CA -0.239 62.063 62.300 0.003 0.000 0.955 241 V CB -0.088 31.746 31.823 0.018 0.000 0.988 241 V HN 0.660 nan 8.190 nan 0.000 0.471 242 F N 3.238 123.200 119.950 0.020 0.000 2.629 242 F HA 0.982 5.510 4.527 0.001 0.000 0.316 242 F C -0.249 175.592 175.800 0.068 0.000 1.081 242 F CA -1.235 56.784 58.000 0.032 0.000 0.954 242 F CB 1.708 40.697 39.000 -0.019 0.000 1.337 242 F HN 0.522 nan 8.300 nan 0.000 0.474 243 A N 1.145 124.172 122.820 0.345 0.000 2.374 243 A HA 0.739 5.060 4.320 0.001 0.000 0.317 243 A C -1.349 176.479 177.584 0.407 0.000 1.094 243 A CA -0.609 51.598 52.037 0.282 0.000 0.765 243 A CB 1.647 20.760 19.000 0.188 0.000 1.268 243 A HN 0.969 nan 8.150 nan 0.000 0.438 244 E N 1.055 121.474 120.200 0.365 0.000 2.290 244 E HA 0.540 4.890 4.350 0.001 0.000 0.274 244 E C -2.096 174.693 176.600 0.314 0.000 0.889 244 E CA -0.460 56.137 56.400 0.330 0.000 0.760 244 E CB 1.403 31.302 29.700 0.332 0.000 1.206 244 E HN 0.567 nan 8.360 nan 0.000 0.419 245 F N 2.790 122.831 119.950 0.152 0.000 2.480 245 F HA 0.611 5.139 4.527 0.001 0.000 0.329 245 F C -0.973 174.916 175.800 0.147 0.000 1.091 245 F CA -0.174 57.915 58.000 0.148 0.000 0.972 245 F CB 2.259 41.347 39.000 0.146 0.000 1.150 245 F HN 0.333 nan 8.300 nan 0.000 0.467 246 T N 5.692 119.719 114.554 -0.879 0.000 2.886 246 T HA 0.382 4.733 4.350 0.001 0.000 0.292 246 T C -2.177 171.948 174.700 -0.959 0.000 1.012 246 T CA -0.347 61.363 62.100 -0.650 0.000 0.982 246 T CB 0.906 69.639 68.868 -0.225 0.000 1.018 246 T HN 0.529 nan 8.240 nan 0.000 0.451 247 Y N 1.500 121.376 120.300 -0.707 0.000 2.477 247 Y HA 0.684 5.235 4.550 0.001 0.000 0.347 247 Y C -0.912 174.813 175.900 -0.292 0.000 0.981 247 Y CA -0.762 57.002 58.100 -0.561 0.000 1.033 247 Y CB 1.957 40.167 38.460 -0.417 0.000 1.245 247 Y HN 0.577 nan 8.280 nan 0.000 0.455 248 S N 4.645 119.750 115.700 -0.993 0.000 2.668 248 S HA 0.384 4.855 4.470 0.001 0.000 0.277 248 S C -1.741 172.358 174.600 -0.836 0.000 1.170 248 S CA -0.897 56.889 58.200 -0.689 0.000 0.994 248 S CB 1.297 64.450 63.200 -0.079 0.000 1.051 248 S HN 0.542 nan 8.310 nan 0.000 0.484 249 K N 2.626 122.550 120.400 -0.793 0.000 2.358 249 K HA 0.534 4.855 4.320 0.001 0.000 0.260 249 K C -1.982 174.397 176.600 -0.368 0.000 0.956 249 K CA -0.351 55.693 56.287 -0.405 0.000 0.834 249 K CB 0.527 32.945 32.500 -0.138 0.000 1.102 249 K HN 0.553 nan 8.250 nan 0.000 0.431 250 Y N 2.642 122.846 120.300 -0.160 0.000 2.342 250 Y HA 0.262 4.812 4.550 0.001 0.000 0.338 250 Y C 0.057 175.902 175.900 -0.093 0.000 0.965 250 Y CA -0.699 57.290 58.100 -0.185 0.000 1.159 250 Y CB 1.223 39.329 38.460 -0.591 0.000 1.157 250 Y HN 0.541 nan 8.280 nan 0.000 0.486 251 D N 2.632 123.059 120.400 0.046 0.000 2.341 251 D HA -0.021 4.620 4.640 0.001 0.000 0.245 251 D C -0.048 176.319 176.300 0.112 0.000 1.106 251 D CA -0.264 53.774 54.000 0.064 0.000 0.905 251 D CB 1.066 41.867 40.800 0.002 0.000 1.202 251 D HN 0.621 nan 8.370 nan 0.000 0.426 252 E N 0.664 120.937 120.200 0.122 0.000 2.606 252 E HA 0.152 4.503 4.350 0.001 0.000 0.248 252 E C -0.027 176.646 176.600 0.121 0.000 1.005 252 E CA -0.214 56.277 56.400 0.152 0.000 0.946 252 E CB 0.321 30.105 29.700 0.139 0.000 0.928 252 E HN 0.434 nan 8.360 nan 0.000 0.494 253 G N 4.460 113.351 108.800 0.152 0.000 2.425 253 G HA2 0.303 4.264 3.960 0.001 0.000 0.302 253 G HA3 0.303 4.264 3.960 0.001 0.000 0.302 253 G C -0.748 174.217 174.900 0.107 0.000 1.159 253 G CA -0.581 44.583 45.100 0.107 0.000 0.865 253 G HN 0.462 nan 8.290 nan 0.000 0.515 254 K N 0.249 120.689 120.400 0.067 0.000 2.328 254 K HA 0.783 5.103 4.320 0.001 0.000 0.246 254 K C -0.076 176.553 176.600 0.049 0.000 0.955 254 K CA -0.699 55.630 56.287 0.070 0.000 0.817 254 K CB 2.578 35.091 32.500 0.022 0.000 1.208 254 K HN 0.757 nan 8.250 nan 0.000 0.432 255 G N -0.025 108.812 108.800 0.063 0.000 2.494 255 G HA2 0.486 4.447 3.960 0.001 0.000 0.308 255 G HA3 0.486 4.447 3.960 0.001 0.000 0.308 255 G C -1.078 173.856 174.900 0.057 0.000 1.263 255 G CA -0.512 44.614 45.100 0.044 0.000 0.840 255 G HN 0.628 nan 8.290 nan 0.000 0.479 256 G N -1.108 107.720 108.800 0.046 0.000 2.522 256 G HA2 0.662 4.623 3.960 0.001 0.000 0.304 256 G HA3 0.662 4.623 3.960 0.001 0.000 0.304 256 G C -0.040 174.897 174.900 0.062 0.000 1.210 256 G CA 0.522 45.654 45.100 0.053 0.000 0.960 256 G HN 1.431 nan 8.290 nan 0.000 0.497 257 T N -2.317 112.279 114.554 0.069 0.000 2.861 257 T HA 0.583 4.934 4.350 0.001 0.000 0.287 257 T C -0.597 174.164 174.700 0.101 0.000 1.003 257 T CA -0.701 61.453 62.100 0.090 0.000 0.977 257 T CB 2.023 70.940 68.868 0.082 0.000 0.996 257 T HN 0.551 nan 8.240 nan 0.000 0.448 258 Q N 1.607 121.478 119.800 0.118 0.000 2.245 258 Q HA 0.543 4.884 4.340 0.001 0.000 0.256 258 Q C -1.154 174.929 176.000 0.139 0.000 0.942 258 Q CA -0.569 55.294 55.803 0.099 0.000 0.896 258 Q CB 1.511 30.287 28.738 0.063 0.000 1.272 258 Q HN 0.811 nan 8.270 nan 0.000 0.442 259 T N 4.159 118.765 114.554 0.087 0.000 2.812 259 T HA 0.473 4.824 4.350 0.001 0.000 0.282 259 T C -1.016 173.632 174.700 -0.086 0.000 0.990 259 T CA -0.492 61.618 62.100 0.017 0.000 0.960 259 T CB 0.711 69.651 68.868 0.120 0.000 0.948 259 T HN 0.576 nan 8.240 nan 0.000 0.438 260 I N 2.765 123.211 120.570 -0.206 0.000 2.382 260 I HA 0.465 4.635 4.170 0.001 0.000 0.285 260 I C -0.547 175.462 176.117 -0.181 0.000 1.007 260 I CA -0.742 60.466 61.300 -0.153 0.000 1.142 260 I CB 1.220 39.147 38.000 -0.121 0.000 1.289 260 I HN 0.402 nan 8.210 nan 0.000 0.453 261 D N 7.284 127.616 120.400 -0.113 0.000 2.367 261 D HA 0.037 4.678 4.640 0.001 0.000 0.255 261 D C -0.187 176.069 176.300 -0.073 0.000 1.300 261 D CA 0.178 54.125 54.000 -0.089 0.000 0.959 261 D CB 0.593 41.363 40.800 -0.050 0.000 1.064 261 D HN 0.435 nan 8.370 nan 0.000 0.509 262 K N 4.063 124.413 120.400 -0.084 0.000 3.006 262 K HA 0.074 4.395 4.320 0.001 0.000 0.265 262 K C 0.406 176.990 176.600 -0.026 0.000 1.279 262 K CA -0.015 56.238 56.287 -0.057 0.000 1.229 262 K CB -0.616 31.847 32.500 -0.062 0.000 1.555 262 K HN 0.673 nan 8.250 nan 0.000 0.300 263 N N -2.128 116.559 118.700 -0.022 0.000 1.856 263 N HA -0.111 4.630 4.740 0.001 0.000 0.223 263 N C 0.731 176.235 175.510 -0.009 0.000 1.438 263 N CA 0.097 53.142 53.050 -0.009 0.000 0.693 263 N CB 0.153 38.639 38.487 -0.001 0.000 1.051 263 N HN 0.110 nan 8.380 nan 0.000 0.563 264 S N -0.721 114.970 115.700 -0.015 0.000 2.554 264 S HA 0.437 4.908 4.470 0.001 0.000 0.227 264 S C 1.608 176.199 174.600 -0.015 0.000 1.050 264 S CA 0.975 59.168 58.200 -0.012 0.000 0.927 264 S CB 0.658 63.851 63.200 -0.012 0.000 0.859 264 S HN 0.615 nan 8.310 nan 0.000 0.494 265 G N 1.460 110.247 108.800 -0.022 0.000 2.234 265 G HA2 -0.226 3.735 3.960 0.001 0.000 0.260 265 G HA3 -0.226 3.735 3.960 0.001 0.000 0.260 265 G C -0.289 174.596 174.900 -0.024 0.000 0.987 265 G CA 0.280 45.365 45.100 -0.024 0.000 0.625 265 G HN 0.562 nan 8.290 nan 0.000 0.532 266 D N 1.068 121.455 120.400 -0.022 0.000 2.400 266 D HA 0.523 5.163 4.640 0.001 0.000 0.238 266 D C 0.842 177.126 176.300 -0.027 0.000 1.157 266 D CA 1.202 55.190 54.000 -0.019 0.000 0.889 266 D CB 1.337 42.129 40.800 -0.014 0.000 1.199 266 D HN 0.765 nan 8.370 nan 0.000 0.436 267 S N -0.724 114.965 115.700 -0.019 0.000 2.588 267 S HA 0.779 5.250 4.470 0.001 0.000 0.275 267 S C -1.012 173.587 174.600 -0.003 0.000 1.130 267 S CA -0.842 57.346 58.200 -0.019 0.000 0.855 267 S CB 1.755 64.945 63.200 -0.017 0.000 1.116 267 S HN 0.147 nan 8.310 nan 0.000 0.472 268 V N 1.253 121.171 119.914 0.007 0.000 2.777 268 V HA 0.657 4.778 4.120 0.001 0.000 0.306 268 V C -0.690 175.426 176.094 0.036 0.000 1.112 268 V CA -0.599 61.713 62.300 0.021 0.000 0.917 268 V CB 1.973 33.811 31.823 0.025 0.000 1.018 268 V HN 1.012 nan 8.190 nan 0.000 0.426 269 S N 4.531 120.251 115.700 0.034 0.000 2.503 269 S HA 0.797 5.267 4.470 0.001 0.000 0.301 269 S C -0.666 173.958 174.600 0.040 0.000 1.087 269 S CA -0.493 57.732 58.200 0.042 0.000 1.042 269 S CB 1.819 65.041 63.200 0.036 0.000 1.043 269 S HN 0.484 nan 8.310 nan 0.000 0.489 270 I N 1.949 122.547 120.570 0.047 0.000 2.392 270 I HA 0.465 4.636 4.170 0.001 0.000 0.295 270 I C 1.283 177.425 176.117 0.040 0.000 0.985 270 I CA -0.058 61.267 61.300 0.042 0.000 1.221 270 I CB 1.421 39.449 38.000 0.047 0.000 1.366 270 I HN 0.861 nan 8.210 nan 0.000 0.467 271 G N 3.988 112.808 108.800 0.033 0.000 2.656 271 G HA2 0.176 4.136 3.960 0.001 0.000 0.211 271 G HA3 0.176 4.136 3.960 0.001 0.000 0.211 271 G C 0.796 175.713 174.900 0.028 0.000 1.137 271 G CA 0.352 45.470 45.100 0.029 0.000 0.802 271 G HN 0.774 nan 8.290 nan 0.000 0.527 272 G N 0.224 109.041 108.800 0.029 0.000 2.647 272 G HA2 0.306 4.266 3.960 0.001 0.000 0.271 272 G HA3 0.306 4.266 3.960 0.001 0.000 0.271 272 G C -0.676 174.243 174.900 0.033 0.000 1.300 272 G CA -0.378 44.736 45.100 0.024 0.000 0.997 272 G HN 0.087 nan 8.290 nan 0.000 0.533 273 D N 0.627 121.037 120.400 0.018 0.000 2.470 273 D HA 0.354 4.994 4.640 0.001 0.000 0.226 273 D C 0.879 177.234 176.300 0.092 0.000 1.196 273 D CA 0.170 54.186 54.000 0.027 0.000 0.979 273 D CB 0.895 41.666 40.800 -0.049 0.000 1.059 273 D HN 0.384 nan 8.370 nan 0.000 0.515 274 A N 0.887 123.789 122.820 0.138 0.000 2.470 274 A HA 0.568 4.889 4.320 0.001 0.000 0.251 274 A C 0.616 178.326 177.584 0.209 0.000 1.245 274 A CA -0.129 52.019 52.037 0.185 0.000 0.932 274 A CB 0.569 19.629 19.000 0.100 0.000 1.037 274 A HN 0.443 nan 8.150 nan 0.000 0.522 275 A N -0.977 121.994 122.820 0.252 0.000 2.549 275 A HA 0.717 5.038 4.320 0.001 0.000 0.297 275 A C -0.143 177.594 177.584 0.256 0.000 1.061 275 A CA 0.020 52.166 52.037 0.183 0.000 0.690 275 A CB 0.901 19.965 19.000 0.105 0.000 1.287 275 A HN 1.039 nan 8.150 nan 0.000 0.402 276 G N -0.130 108.801 108.800 0.219 0.000 2.519 276 G HA2 0.686 4.647 3.960 0.001 0.000 0.307 276 G HA3 0.686 4.647 3.960 0.001 0.000 0.307 276 G C -1.250 173.782 174.900 0.221 0.000 1.266 276 G CA -0.596 44.656 45.100 0.253 0.000 0.970 276 G HN 0.761 nan 8.290 nan 0.000 0.481 277 I N 1.613 122.338 120.570 0.259 0.000 2.563 277 I HA 0.377 4.548 4.170 0.001 0.000 0.285 277 I C -0.258 176.122 176.117 0.438 0.000 1.123 277 I CA -0.570 60.930 61.300 0.333 0.000 1.059 277 I CB 2.129 40.278 38.000 0.248 0.000 1.229 277 I HN 0.648 nan 8.210 nan 0.000 0.442 278 S N 5.135 121.118 115.700 0.472 0.000 2.651 278 S HA 0.711 5.181 4.470 0.001 0.000 0.279 278 S C -1.203 173.632 174.600 0.391 0.000 1.148 278 S CA -0.718 57.724 58.200 0.404 0.000 0.837 278 S CB 3.071 66.461 63.200 0.318 0.000 1.138 278 S HN 0.694 nan 8.310 nan 0.000 0.478 279 N N 0.081 118.897 118.700 0.194 0.000 3.020 279 N HA 0.437 5.178 4.740 0.001 0.000 0.248 279 N C -2.287 173.314 175.510 0.151 0.000 1.480 279 N CA -0.598 52.539 53.050 0.144 0.000 0.874 279 N CB 2.025 40.515 38.487 0.004 0.000 1.433 279 N HN 0.792 nan 8.380 nan 0.000 0.530 280 K N 1.187 121.667 120.400 0.133 0.000 2.587 280 K HA 0.331 4.652 4.320 0.001 0.000 0.256 280 K C -1.920 174.751 176.600 0.119 0.000 0.974 280 K CA -0.349 56.000 56.287 0.103 0.000 0.855 280 K CB 1.178 33.812 32.500 0.224 0.000 1.292 280 K HN 0.624 nan 8.250 nan 0.000 0.444 281 N N 2.176 120.850 118.700 -0.044 0.000 2.272 281 N HA 0.504 5.244 4.740 0.001 0.000 0.305 281 N C -1.727 173.773 175.510 -0.016 0.000 1.103 281 N CA -0.617 52.479 53.050 0.077 0.000 0.791 281 N CB 1.464 40.025 38.487 0.124 0.000 1.356 281 N HN 0.279 nan 8.380 nan 0.000 0.486 282 Y N -0.368 119.996 120.300 0.107 0.000 2.504 282 Y HA 0.396 4.947 4.550 0.001 0.000 0.344 282 Y C -0.168 175.714 175.900 -0.030 0.000 1.023 282 Y CA -0.975 57.180 58.100 0.092 0.000 1.020 282 Y CB 2.393 41.043 38.460 0.317 0.000 1.282 282 Y HN 0.359 nan 8.280 nan 0.000 0.454 283 T N -0.324 114.229 114.554 -0.002 0.000 2.881 283 T HA 0.757 5.107 4.350 0.001 0.000 0.290 283 T C -1.455 173.306 174.700 0.102 0.000 1.000 283 T CA -0.721 61.356 62.100 -0.038 0.000 0.978 283 T CB 0.970 69.688 68.868 -0.250 0.000 0.997 283 T HN 0.355 nan 8.240 nan 0.000 0.443 284 V N 3.032 123.037 119.914 0.151 0.000 2.459 284 V HA 0.831 4.952 4.120 0.001 0.000 0.295 284 V C 0.320 176.482 176.094 0.113 0.000 1.029 284 V CA -0.557 61.865 62.300 0.202 0.000 0.874 284 V CB 1.422 33.370 31.823 0.207 0.000 0.985 284 V HN 1.156 nan 8.190 nan 0.000 0.438 285 T N 2.903 117.538 114.554 0.136 0.000 2.982 285 T HA 0.758 5.109 4.350 0.001 0.000 0.321 285 T C -1.016 173.747 174.700 0.105 0.000 1.229 285 T CA 0.098 62.261 62.100 0.105 0.000 1.044 285 T CB 1.720 70.659 68.868 0.119 0.000 1.184 285 T HN 1.151 nan 8.240 nan 0.000 0.477 286 A N 1.635 124.459 122.820 0.007 0.000 2.454 286 A HA 1.068 5.389 4.320 0.001 0.000 0.302 286 A C 0.197 177.602 177.584 -0.298 0.000 1.079 286 A CA 0.051 52.005 52.037 -0.139 0.000 0.731 286 A CB 1.739 20.688 19.000 -0.085 0.000 1.299 286 A HN 1.432 nan 8.150 nan 0.000 0.413 287 G N -0.683 107.715 108.800 -0.671 0.000 2.393 287 G HA2 0.526 4.486 3.960 0.001 0.000 0.264 287 G HA3 0.526 4.486 3.960 0.001 0.000 0.264 287 G C -2.147 172.282 174.900 -0.785 0.000 1.221 287 G CA 0.021 44.755 45.100 -0.611 0.000 0.912 287 G HN 1.464 nan 8.290 nan 0.000 0.483 288 L N 0.519 121.512 121.223 -0.382 0.000 2.445 288 L HA 0.753 5.093 4.340 0.001 0.000 0.262 288 L C -1.299 175.735 176.870 0.274 0.000 0.974 288 L CA -0.513 54.291 54.840 -0.060 0.000 0.822 288 L CB 1.951 43.999 42.059 -0.018 0.000 1.339 288 L HN 0.889 nan 8.230 nan 0.000 0.409 289 Q N 3.023 123.026 119.800 0.338 0.000 2.333 289 Q HA 0.397 4.738 4.340 0.001 0.000 0.267 289 Q C -2.235 173.902 176.000 0.229 0.000 1.012 289 Q CA -0.569 55.415 55.803 0.302 0.000 0.824 289 Q CB 2.431 31.303 28.738 0.224 0.000 1.290 289 Q HN 0.605 nan 8.270 nan 0.000 0.449 290 Y N 2.441 122.764 120.300 0.039 0.000 2.376 290 Y HA 0.445 4.996 4.550 0.001 0.000 0.340 290 Y C -1.099 174.655 175.900 -0.243 0.000 0.965 290 Y CA -0.904 57.112 58.100 -0.139 0.000 1.078 290 Y CB 1.560 39.865 38.460 -0.259 0.000 1.193 290 Y HN 0.657 nan 8.280 nan 0.000 0.452 291 R N 5.575 125.599 120.500 -0.794 0.000 2.295 291 R HA 0.470 4.810 4.340 0.001 0.000 0.324 291 R C -1.993 173.869 176.300 -0.730 0.000 0.968 291 R CA -0.421 55.384 56.100 -0.491 0.000 0.837 291 R CB 0.367 30.527 30.300 -0.234 0.000 1.133 291 R HN 0.601 nan 8.270 nan 0.000 0.450 292 F N 3.421 123.357 119.950 -0.022 0.000 2.309 292 F HA 0.313 4.841 4.527 0.001 0.000 0.366 292 F C 1.266 177.128 175.800 0.105 0.000 1.104 292 F CA -0.883 57.148 58.000 0.053 0.000 1.179 292 F CB 1.719 40.798 39.000 0.132 0.000 1.437 292 F HN 0.773 nan 8.300 nan 0.000 0.528 293 G N 2.154 111.042 108.800 0.146 0.000 2.686 293 G HA2 0.392 4.353 3.960 0.001 0.000 0.280 293 G HA3 0.392 4.353 3.960 0.001 0.000 0.280 293 G C 0.388 175.399 174.900 0.185 0.000 0.666 293 G CA 0.462 45.646 45.100 0.139 0.000 2.114 293 G HN 0.954 nan 8.290 nan 0.000 0.553 294 G N 0.000 108.967 108.800 0.278 0.000 5.446 294 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 294 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 294 G CA 0.000 45.241 45.100 0.235 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925