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 1noy_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEFYISIETV GNNIVERYID ENGKERTREV EYLPTMFRHc KEESKYKDIY DATA SEQUENCE GKNcAPQKFP SMKDARDWMK RMEDIGLEAL GMNDFKLAYI SDTYGSEIVY DATA SEQUENCE DRKFVRVANC DIEVTGDKFP DPMKAEYEID AITHYDSIDD RFYVFDLLNS DATA SEQUENCE MYGSVSKWDA KLAAKLDCEG GDEVPQEILD RVIYMPFDNE RDMLMEYINL DATA SEQUENCE WEQKRPAIFT GWNIEGFDVP YIMNRVKMIL GERSMKRFSP IGRVKSKLLQ DATA SEQUENCE NMYGSKEIYS IDGVSILDYL DLYKKFAFTN LPSFSLESVA QHETKKGKLP DATA SEQUENCE YDGPINKLRE TNHQRYISYN IIDVESVQAI DKIRGFIDLV LSMSYYAKMP DATA SEQUENCE FSGVMSPIKT WDAIIFNSLK GE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.424 176.300 0.206 0.000 2.045 2 D CA 0.000 54.094 54.000 0.157 0.000 0.868 2 D CB 0.000 40.850 40.800 0.084 0.000 0.688 3 E N 1.592 121.917 120.200 0.209 0.000 7.334 3 E HA -0.153 4.196 4.350 -0.001 0.000 0.208 3 E C -1.272 175.577 176.600 0.414 0.000 0.948 3 E CA 0.495 57.046 56.400 0.252 0.000 1.626 3 E CB -1.109 28.739 29.700 0.246 0.000 0.908 3 E HN 0.429 nan 8.360 nan 0.000 0.271 4 F N 1.223 121.273 119.950 0.168 0.000 2.654 4 F HA 0.669 5.195 4.527 -0.001 0.000 0.308 4 F C -0.457 175.352 175.800 0.015 0.000 1.108 4 F CA -1.495 56.438 58.000 -0.113 0.000 0.957 4 F CB 0.756 39.519 39.000 -0.396 0.000 1.309 4 F HN 0.158 nan 8.300 nan 0.000 0.446 5 Y N 0.962 121.266 120.300 0.007 0.000 2.307 5 Y HA 0.714 5.263 4.550 -0.001 0.000 0.324 5 Y C -0.187 175.884 175.900 0.284 0.000 1.238 5 Y CA -0.968 57.207 58.100 0.125 0.000 1.280 5 Y CB 0.575 39.017 38.460 -0.030 0.000 1.248 5 Y HN 0.628 nan 8.280 nan 0.000 0.508 6 I N 0.856 121.615 120.570 0.314 0.000 3.971 6 I HA 0.226 4.396 4.170 -0.001 0.000 0.303 6 I C 0.121 176.339 176.117 0.169 0.000 1.233 6 I CA 0.485 61.966 61.300 0.302 0.000 1.346 6 I CB 0.533 38.686 38.000 0.255 0.000 1.273 6 I HN 0.695 nan 8.210 nan 0.000 0.448 7 S N 0.181 115.974 115.700 0.155 0.000 2.533 7 S HA 0.655 5.124 4.470 -0.001 0.000 0.271 7 S C -1.751 172.869 174.600 0.034 0.000 1.143 7 S CA -0.547 57.689 58.200 0.060 0.000 0.891 7 S CB 1.057 64.311 63.200 0.090 0.000 1.105 7 S HN -0.070 nan 8.310 nan 0.000 0.468 8 I N 3.825 124.363 120.570 -0.053 0.000 2.497 8 I HA 0.529 4.699 4.170 -0.001 0.000 0.284 8 I C -0.468 175.582 176.117 -0.111 0.000 1.060 8 I CA -0.442 60.776 61.300 -0.138 0.000 1.071 8 I CB 1.603 39.462 38.000 -0.235 0.000 1.216 8 I HN 0.644 nan 8.210 nan 0.000 0.442 9 E N 3.463 123.605 120.200 -0.097 0.000 2.359 9 E HA 0.609 4.959 4.350 -0.001 0.000 0.266 9 E C -0.505 176.075 176.600 -0.032 0.000 0.920 9 E CA -0.516 55.860 56.400 -0.041 0.000 0.788 9 E CB 3.060 32.758 29.700 -0.003 0.000 1.279 9 E HN 0.589 nan 8.360 nan 0.000 0.438 10 T N -2.198 112.377 114.554 0.034 0.000 2.824 10 T HA 0.604 4.954 4.350 -0.001 0.000 0.282 10 T C -0.473 174.267 174.700 0.067 0.000 0.993 10 T CA -0.737 61.423 62.100 0.099 0.000 0.967 10 T CB 0.924 69.939 68.868 0.245 0.000 0.960 10 T HN 0.072 nan 8.240 nan 0.000 0.441 11 V N 3.763 123.714 119.914 0.061 0.000 2.349 11 V HA 0.725 4.845 4.120 -0.001 0.000 0.284 11 V C 1.154 177.271 176.094 0.039 0.000 1.014 11 V CA 0.467 62.789 62.300 0.037 0.000 0.826 11 V CB 0.171 32.010 31.823 0.027 0.000 1.009 11 V HN 1.547 nan 8.190 nan 0.000 0.431 12 G N 5.710 114.521 108.800 0.019 0.000 2.552 12 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.267 12 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.267 12 G C 0.347 175.241 174.900 -0.010 0.000 1.174 12 G CA 0.687 45.786 45.100 -0.002 0.000 0.955 12 G HN 0.681 nan 8.290 nan 0.000 0.546 13 N N 1.450 120.150 118.700 -0.000 0.000 2.204 13 N HA 0.285 5.025 4.740 -0.001 0.000 0.219 13 N C 0.051 175.666 175.510 0.175 0.000 1.151 13 N CA -0.057 52.975 53.050 -0.031 0.000 0.867 13 N CB 0.385 38.819 38.487 -0.090 0.000 1.043 13 N HN 0.469 nan 8.380 nan 0.000 0.516 14 N N 0.116 118.928 118.700 0.187 0.000 2.472 14 N HA 0.458 5.198 4.740 -0.001 0.000 0.289 14 N C -1.118 174.513 175.510 0.201 0.000 1.156 14 N CA -0.494 52.681 53.050 0.209 0.000 0.940 14 N CB 1.876 40.425 38.487 0.103 0.000 1.200 14 N HN -0.028 nan 8.380 nan 0.000 0.511 15 I N 1.491 122.098 120.570 0.062 0.000 2.377 15 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 15 I C -1.008 174.994 176.117 -0.192 0.000 0.987 15 I CA -0.765 60.427 61.300 -0.181 0.000 1.185 15 I CB 1.385 39.001 38.000 -0.639 0.000 1.341 15 I HN 0.146 nan 8.210 nan 0.000 0.455 16 V N 6.367 126.189 119.914 -0.152 0.000 2.378 16 V HA 0.375 4.495 4.120 -0.001 0.000 0.288 16 V C -0.369 175.663 176.094 -0.102 0.000 1.016 16 V CA -0.595 61.653 62.300 -0.086 0.000 0.840 16 V CB 1.261 33.072 31.823 -0.020 0.000 0.994 16 V HN 0.794 nan 8.190 nan 0.000 0.431 17 E N 4.710 124.869 120.200 -0.069 0.000 2.238 17 E HA 0.748 5.098 4.350 -0.001 0.000 0.267 17 E C -0.872 175.841 176.600 0.188 0.000 0.887 17 E CA -1.121 55.289 56.400 0.016 0.000 0.769 17 E CB 2.259 31.938 29.700 -0.035 0.000 1.187 17 E HN 0.527 nan 8.360 nan 0.000 0.416 18 R N 1.850 122.473 120.500 0.204 0.000 2.460 18 R HA 0.468 4.807 4.340 -0.001 0.000 0.303 18 R C -1.104 175.386 176.300 0.317 0.000 0.968 18 R CA -0.726 55.497 56.100 0.205 0.000 0.889 18 R CB 0.974 31.347 30.300 0.123 0.000 1.123 18 R HN 0.700 nan 8.270 nan 0.000 0.455 19 Y N -0.567 119.763 120.300 0.049 0.000 2.670 19 Y HA 0.528 5.078 4.550 -0.001 0.000 0.334 19 Y C -1.376 174.448 175.900 -0.126 0.000 1.185 19 Y CA -1.639 56.468 58.100 0.012 0.000 1.053 19 Y CB 0.966 39.501 38.460 0.124 0.000 1.298 19 Y HN 0.187 nan 8.280 nan 0.000 0.459 20 I N 4.078 124.424 120.570 -0.374 0.000 2.330 20 I HA 0.178 4.347 4.170 -0.001 0.000 0.289 20 I C 0.117 175.991 176.117 -0.405 0.000 1.001 20 I CA -0.616 60.336 61.300 -0.580 0.000 1.193 20 I CB 0.588 37.965 38.000 -1.039 0.000 1.345 20 I HN 0.893 nan 8.210 nan 0.000 0.461 21 D N 6.740 126.914 120.400 -0.375 0.000 2.315 21 D HA 0.014 4.654 4.640 -0.001 0.000 0.275 21 D C 0.636 176.856 176.300 -0.134 0.000 1.218 21 D CA 0.043 53.969 54.000 -0.123 0.000 1.040 21 D CB 0.547 41.279 40.800 -0.114 0.000 1.123 21 D HN 0.570 nan 8.370 nan 0.000 0.541 22 E N -1.274 118.885 120.200 -0.068 0.000 2.502 22 E HA 0.002 4.351 4.350 -0.001 0.000 0.194 22 E C 0.236 176.758 176.600 -0.129 0.000 1.062 22 E CA 0.229 56.584 56.400 -0.076 0.000 0.867 22 E CB -0.548 29.142 29.700 -0.017 0.000 0.888 22 E HN 0.379 nan 8.360 nan 0.000 0.510 23 N N 0.182 118.782 118.700 -0.166 0.000 2.338 23 N HA 0.166 4.905 4.740 -0.001 0.000 0.251 23 N C 0.475 175.830 175.510 -0.258 0.000 1.199 23 N CA 0.269 53.226 53.050 -0.156 0.000 0.879 23 N CB 1.507 39.943 38.487 -0.084 0.000 1.159 23 N HN 0.216 nan 8.380 nan 0.000 0.514 24 G N 0.877 109.361 108.800 -0.528 0.000 2.180 24 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.263 24 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.263 24 G C -0.003 174.701 174.900 -0.327 0.000 0.989 24 G CA 0.279 44.815 45.100 -0.939 0.000 0.692 24 G HN 0.299 nan 8.290 nan 0.000 0.526 25 K N 0.913 121.167 120.400 -0.243 0.000 2.262 25 K HA 0.296 4.615 4.320 -0.001 0.000 0.282 25 K C 0.561 177.017 176.600 -0.239 0.000 1.066 25 K CA -0.451 55.740 56.287 -0.160 0.000 0.901 25 K CB 1.187 33.613 32.500 -0.125 0.000 1.089 25 K HN 0.490 nan 8.250 nan 0.000 0.476 26 E N 3.267 123.358 120.200 -0.181 0.000 2.418 26 E HA 0.034 4.383 4.350 -0.001 0.000 0.261 26 E C -0.506 175.919 176.600 -0.292 0.000 1.070 26 E CA 0.289 56.550 56.400 -0.232 0.000 0.931 26 E CB 0.757 30.391 29.700 -0.109 0.000 0.954 26 E HN 0.405 nan 8.360 nan 0.000 0.439 27 R N 0.885 121.133 120.500 -0.420 0.000 2.716 27 R HA 0.337 4.676 4.340 -0.001 0.000 0.271 27 R C -1.603 174.591 176.300 -0.177 0.000 1.028 27 R CA -0.486 55.396 56.100 -0.364 0.000 0.883 27 R CB 2.048 32.007 30.300 -0.568 0.000 1.250 27 R HN 0.534 nan 8.270 nan 0.000 0.465 28 T N 1.923 116.488 114.554 0.018 0.000 2.887 28 T HA 0.628 4.978 4.350 -0.001 0.000 0.288 28 T C -1.373 173.448 174.700 0.201 0.000 1.021 28 T CA -0.871 61.313 62.100 0.139 0.000 1.000 28 T CB 1.284 70.193 68.868 0.069 0.000 1.034 28 T HN 0.619 nan 8.240 nan 0.000 0.467 29 R N 0.946 121.562 120.500 0.193 0.000 2.535 29 R HA 0.538 4.877 4.340 -0.001 0.000 0.274 29 R C -1.404 174.926 176.300 0.049 0.000 1.090 29 R CA -0.946 55.232 56.100 0.129 0.000 0.930 29 R CB 1.733 32.121 30.300 0.147 0.000 1.223 29 R HN 0.577 nan 8.270 nan 0.000 0.441 30 E N 3.043 123.266 120.200 0.038 0.000 2.146 30 E HA 0.315 4.664 4.350 -0.001 0.000 0.282 30 E C -1.155 175.462 176.600 0.028 0.000 0.989 30 E CA -0.820 55.590 56.400 0.018 0.000 0.799 30 E CB 1.712 31.429 29.700 0.028 0.000 1.088 30 E HN 0.420 nan 8.360 nan 0.000 0.397 31 V N 5.469 125.391 119.914 0.013 0.000 2.448 31 V HA 0.118 4.238 4.120 -0.001 0.000 0.295 31 V C -0.327 175.853 176.094 0.142 0.000 1.025 31 V CA -0.809 61.538 62.300 0.078 0.000 0.859 31 V CB 1.605 33.499 31.823 0.119 0.000 0.988 31 V HN 0.736 nan 8.190 nan 0.000 0.431 32 E N 5.049 125.343 120.200 0.156 0.000 2.265 32 E HA 0.341 4.690 4.350 -0.001 0.000 0.272 32 E C -1.250 175.523 176.600 0.289 0.000 1.067 32 E CA -0.262 56.246 56.400 0.180 0.000 0.900 32 E CB 0.759 30.527 29.700 0.112 0.000 1.017 32 E HN 0.611 nan 8.360 nan 0.000 0.431 33 Y N 3.305 123.734 120.300 0.215 0.000 2.524 33 Y HA 0.493 5.043 4.550 -0.001 0.000 0.347 33 Y C -1.795 174.337 175.900 0.387 0.000 1.005 33 Y CA -1.207 57.047 58.100 0.257 0.000 1.025 33 Y CB 1.635 40.227 38.460 0.220 0.000 1.275 33 Y HN 0.574 nan 8.280 nan 0.000 0.460 34 L N 7.858 128.741 121.223 -0.567 0.000 2.381 34 L HA 0.531 4.870 4.340 -0.001 0.000 0.274 34 L C -2.417 174.010 176.870 -0.738 0.000 0.988 34 L CA -2.051 52.567 54.840 -0.370 0.000 0.824 34 L CB 2.543 44.471 42.059 -0.217 0.000 1.263 34 L HN 0.530 nan 8.230 nan 0.000 0.410 35 P HA 0.092 nan 4.420 nan 0.000 0.272 35 P C 0.204 177.613 177.300 0.181 0.000 1.223 35 P CA -0.232 62.926 63.100 0.098 0.000 0.784 35 P CB 1.151 33.142 31.700 0.485 0.000 0.923 36 T N -2.016 112.664 114.554 0.211 0.000 3.044 36 T HA 0.291 4.641 4.350 -0.001 0.000 0.250 36 T C 0.910 175.695 174.700 0.141 0.000 1.081 36 T CA 0.201 62.424 62.100 0.203 0.000 1.040 36 T CB -0.082 68.839 68.868 0.089 0.000 0.962 36 T HN 0.322 nan 8.240 nan 0.000 0.506 37 M N 0.922 120.554 119.600 0.054 0.000 2.667 37 M HA 0.722 5.201 4.480 -0.001 0.000 0.286 37 M C -1.621 174.564 176.300 -0.193 0.000 1.270 37 M CA -1.330 53.834 55.300 -0.227 0.000 0.826 37 M CB 2.870 35.235 32.600 -0.392 0.000 1.743 37 M HN 0.223 nan 8.290 nan 0.000 0.460 38 F N -1.211 118.351 119.950 -0.647 0.000 2.817 38 F HA 0.782 5.309 4.527 -0.001 0.000 0.317 38 F C -2.117 173.558 175.800 -0.208 0.000 1.168 38 F CA -1.440 56.277 58.000 -0.473 0.000 0.911 38 F CB 1.453 39.747 39.000 -1.177 0.000 1.337 38 F HN 0.475 nan 8.300 nan 0.000 0.464 39 R N 1.430 121.798 120.500 -0.220 0.000 2.476 39 R HA 0.280 4.620 4.340 -0.001 0.000 0.305 39 R C 1.041 177.269 176.300 -0.119 0.000 0.965 39 R CA -0.652 55.289 56.100 -0.265 0.000 0.867 39 R CB 1.054 31.339 30.300 -0.025 0.000 1.176 39 R HN 0.924 nan 8.270 nan 0.000 0.447 40 H N 1.654 120.567 119.070 -0.263 0.000 2.421 40 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 40 H C 1.306 176.700 175.328 0.110 0.000 1.087 40 H CA 1.765 57.834 56.048 0.034 0.000 1.330 40 H CB -0.028 29.724 29.762 -0.017 0.000 1.388 40 H HN 0.709 nan 8.280 nan 0.000 0.526 41 c N 0.943 119.232 118.600 -0.518 0.000 2.456 41 c HA 0.183 4.753 4.570 -0.001 0.000 0.279 41 c C 2.280 176.339 174.090 -0.051 0.000 1.427 41 c CA -0.193 55.961 56.329 -0.292 0.000 1.778 41 c CB -0.230 42.054 42.510 -0.377 0.000 1.842 41 c HN 0.239 nan 8.230 nan 0.000 0.531 42 K N 2.115 122.532 120.400 0.030 0.000 2.155 42 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 42 K C 1.797 178.459 176.600 0.102 0.000 1.052 42 K CA 1.468 57.806 56.287 0.086 0.000 0.948 42 K CB -0.553 32.044 32.500 0.162 0.000 0.728 42 K HN 0.859 nan 8.250 nan 0.000 0.448 43 E N 0.558 120.858 120.200 0.168 0.000 2.365 43 E HA -0.024 4.326 4.350 -0.001 0.000 0.188 43 E C 1.031 177.681 176.600 0.083 0.000 1.102 43 E CA 0.322 56.790 56.400 0.114 0.000 0.927 43 E CB 0.269 30.072 29.700 0.171 0.000 1.073 43 E HN 0.155 nan 8.360 nan 0.000 0.467 44 E N 0.617 120.857 120.200 0.068 0.000 3.383 44 E HA -0.050 4.300 4.350 -0.001 0.000 0.256 44 E C 0.213 176.835 176.600 0.036 0.000 1.197 44 E CA 0.131 56.573 56.400 0.070 0.000 1.851 44 E CB 0.069 29.832 29.700 0.104 0.000 2.128 44 E HN 0.101 nan 8.360 nan 0.000 0.951 45 S N 1.987 117.700 115.700 0.020 0.000 3.219 45 S HA -0.036 4.434 4.470 -0.001 0.000 0.278 45 S C 0.598 175.121 174.600 -0.127 0.000 1.024 45 S CA 0.377 58.571 58.200 -0.010 0.000 1.528 45 S CB -0.547 62.650 63.200 -0.004 0.000 1.548 45 S HN 0.197 nan 8.310 nan 0.000 0.596 46 K N 2.474 122.697 120.400 -0.295 0.000 2.334 46 K HA 0.128 4.448 4.320 -0.001 0.000 0.195 46 K C -0.243 175.746 176.600 -1.018 0.000 1.045 46 K CA 0.560 56.417 56.287 -0.717 0.000 1.004 46 K CB 0.364 32.233 32.500 -1.051 0.000 0.837 46 K HN 0.677 nan 8.250 nan 0.000 0.510 47 Y N -0.264 120.005 120.300 -0.051 0.000 2.629 47 Y HA 0.337 4.886 4.550 -0.001 0.000 0.282 47 Y C 0.592 176.361 175.900 -0.217 0.000 0.994 47 Y CA -0.598 57.417 58.100 -0.140 0.000 1.126 47 Y CB 0.598 38.955 38.460 -0.170 0.000 1.187 47 Y HN -0.211 nan 8.280 nan 0.000 0.600 48 K N -0.216 120.164 120.400 -0.033 0.000 2.365 48 K HA 0.085 4.405 4.320 -0.001 0.000 0.195 48 K C 1.252 177.911 176.600 0.097 0.000 1.079 48 K CA 0.405 56.735 56.287 0.071 0.000 0.979 48 K CB 0.421 33.023 32.500 0.169 0.000 0.929 48 K HN 0.132 nan 8.250 nan 0.000 0.523 49 D N 0.259 120.691 120.400 0.055 0.000 2.363 49 D HA 0.029 4.668 4.640 -0.001 0.000 0.226 49 D C 1.174 177.497 176.300 0.039 0.000 1.020 49 D CA 0.398 54.452 54.000 0.089 0.000 0.892 49 D CB 0.334 41.200 40.800 0.109 0.000 0.900 49 D HN 0.109 nan 8.370 nan 0.000 0.531 50 I N 0.017 120.572 120.570 -0.025 0.000 2.406 50 I HA -0.254 3.916 4.170 -0.001 0.000 0.249 50 I C 1.569 177.688 176.117 0.003 0.000 1.122 50 I CA 0.853 62.107 61.300 -0.078 0.000 1.431 50 I CB 0.033 37.908 38.000 -0.209 0.000 1.087 50 I HN 0.007 nan 8.210 nan 0.000 0.424 51 Y N 0.371 120.706 120.300 0.057 0.000 2.475 51 Y HA 0.229 4.779 4.550 -0.001 0.000 0.289 51 Y C 2.064 177.990 175.900 0.043 0.000 1.121 51 Y CA 0.306 58.435 58.100 0.049 0.000 1.257 51 Y CB -0.614 37.883 38.460 0.062 0.000 1.026 51 Y HN 0.249 nan 8.280 nan 0.000 0.555 52 G N -0.036 108.882 108.800 0.197 0.000 2.141 52 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.231 52 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.231 52 G C 0.274 175.299 174.900 0.208 0.000 0.984 52 G CA -0.159 45.021 45.100 0.133 0.000 0.660 52 G HN 0.242 nan 8.290 nan 0.000 0.525 53 K N 0.117 120.655 120.400 0.230 0.000 2.090 53 K HA 0.606 4.925 4.320 -0.001 0.000 0.250 53 K C 0.263 176.986 176.600 0.204 0.000 1.004 53 K CA -0.610 55.805 56.287 0.214 0.000 0.919 53 K CB 1.261 33.869 32.500 0.181 0.000 1.045 53 K HN 0.224 nan 8.250 nan 0.000 0.471 54 N N -0.506 118.274 118.700 0.132 0.000 3.517 54 N HA 0.367 5.106 4.740 -0.001 0.000 0.329 54 N C -1.729 173.747 175.510 -0.056 0.000 1.569 54 N CA -0.347 52.716 53.050 0.020 0.000 0.852 54 N CB 1.580 40.026 38.487 -0.068 0.000 1.955 54 N HN 0.823 nan 8.380 nan 0.000 0.555 55 c N -0.685 117.834 118.600 -0.134 0.000 3.312 55 c HA 0.866 5.435 4.570 -0.001 0.000 0.332 55 c C -0.333 173.664 174.090 -0.154 0.000 1.340 55 c CA -0.934 55.311 56.329 -0.140 0.000 1.265 55 c CB 0.445 42.797 42.510 -0.264 0.000 1.563 55 c HN 0.799 nan 8.230 nan 0.000 0.471 56 A N 2.633 125.383 122.820 -0.118 0.000 2.388 56 A HA 0.779 5.099 4.320 -0.001 0.000 0.257 56 A C -1.932 175.530 177.584 -0.204 0.000 1.095 56 A CA -0.682 51.266 52.037 -0.149 0.000 0.791 56 A CB -0.240 18.691 19.000 -0.116 0.000 1.029 56 A HN 0.880 nan 8.150 nan 0.000 0.489 57 P HA 0.363 nan 4.420 nan 0.000 0.278 57 P C -1.277 175.771 177.300 -0.420 0.000 1.266 57 P CA -0.223 62.626 63.100 -0.417 0.000 0.807 57 P CB 0.899 32.231 31.700 -0.613 0.000 1.094 58 Q N -1.037 118.448 119.800 -0.524 0.000 2.386 58 Q HA 0.404 4.744 4.340 -0.001 0.000 0.274 58 Q C -1.058 174.756 176.000 -0.310 0.000 1.011 58 Q CA -1.139 54.435 55.803 -0.382 0.000 0.867 58 Q CB 1.486 30.014 28.738 -0.351 0.000 1.409 58 Q HN 0.207 nan 8.270 nan 0.000 0.395 59 K N 1.424 121.712 120.400 -0.186 0.000 2.382 59 K HA 0.214 4.533 4.320 -0.001 0.000 0.275 59 K C -0.674 175.897 176.600 -0.049 0.000 1.009 59 K CA 0.028 56.245 56.287 -0.118 0.000 0.970 59 K CB 0.335 32.798 32.500 -0.061 0.000 0.934 59 K HN 0.412 nan 8.250 nan 0.000 0.479 60 F N 2.975 122.941 119.950 0.027 0.000 2.443 60 F HA 0.137 4.663 4.527 -0.001 0.000 0.353 60 F C -1.114 174.665 175.800 -0.034 0.000 1.101 60 F CA -1.856 56.116 58.000 -0.048 0.000 1.226 60 F CB 0.567 39.476 39.000 -0.152 0.000 1.140 60 F HN 0.460 nan 8.300 nan 0.000 0.557 61 P HA -0.049 nan 4.420 nan 0.000 0.216 61 P C -0.315 177.020 177.300 0.059 0.000 1.153 61 P CA 1.039 64.189 63.100 0.084 0.000 0.844 61 P CB 0.252 31.993 31.700 0.067 0.000 0.787 62 S N -3.130 112.599 115.700 0.048 0.000 2.697 62 S HA 0.400 4.870 4.470 -0.001 0.000 0.289 62 S C 0.725 175.291 174.600 -0.057 0.000 1.149 62 S CA -0.749 57.450 58.200 -0.002 0.000 0.850 62 S CB 0.757 63.948 63.200 -0.014 0.000 1.151 62 S HN -0.218 nan 8.310 nan 0.000 0.491 63 M N 0.560 120.112 119.600 -0.080 0.000 2.374 63 M HA 0.016 4.496 4.480 -0.001 0.000 0.264 63 M C 1.946 178.145 176.300 -0.169 0.000 1.067 63 M CA 1.169 56.387 55.300 -0.137 0.000 1.103 63 M CB -0.383 32.160 32.600 -0.096 0.000 1.402 63 M HN 0.770 nan 8.290 nan 0.000 0.444 64 K N 0.917 121.245 120.400 -0.121 0.000 2.097 64 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 64 K C 1.222 177.727 176.600 -0.157 0.000 1.050 64 K CA 1.622 57.842 56.287 -0.112 0.000 0.938 64 K CB -0.272 32.188 32.500 -0.066 0.000 0.718 64 K HN 0.256 nan 8.250 nan 0.000 0.442 65 D N 0.133 120.424 120.400 -0.182 0.000 2.117 65 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 65 D C 1.778 177.710 176.300 -0.613 0.000 0.982 65 D CA 1.473 55.336 54.000 -0.227 0.000 0.828 65 D CB -0.278 40.497 40.800 -0.042 0.000 0.967 65 D HN 0.316 nan 8.370 nan 0.000 0.464 66 A N 1.599 123.824 122.820 -0.991 0.000 1.883 66 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 66 A C 2.188 179.450 177.584 -0.536 0.000 1.186 66 A CA 1.327 52.562 52.037 -1.337 0.000 0.624 66 A CB -0.500 17.986 19.000 -0.855 0.000 0.822 66 A HN 0.133 nan 8.150 nan 0.000 0.444 67 R N -0.505 119.798 120.500 -0.328 0.000 2.096 67 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 67 R C 1.567 177.786 176.300 -0.136 0.000 1.127 67 R CA 1.417 57.408 56.100 -0.181 0.000 0.968 67 R CB -0.458 29.759 30.300 -0.137 0.000 0.861 67 R HN 0.497 nan 8.270 nan 0.000 0.440 68 D N -0.156 120.163 120.400 -0.135 0.000 2.097 68 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 68 D C 1.465 177.755 176.300 -0.016 0.000 0.989 68 D CA 0.905 54.865 54.000 -0.067 0.000 0.827 68 D CB -0.402 40.371 40.800 -0.046 0.000 0.966 68 D HN 0.252 nan 8.370 nan 0.000 0.456 69 W N 1.008 122.175 121.300 -0.223 0.000 2.354 69 W HA -0.218 4.442 4.660 -0.001 0.000 0.315 69 W C 2.335 178.781 176.519 -0.122 0.000 1.206 69 W CA 1.513 58.782 57.345 -0.126 0.000 1.290 69 W CB -0.463 28.945 29.460 -0.087 0.000 1.152 69 W HN -0.107 nan 8.180 nan 0.000 0.489 70 M N 1.238 120.856 119.600 0.029 0.000 2.260 70 M HA -0.206 4.274 4.480 -0.001 0.000 0.261 70 M C 2.014 178.152 176.300 -0.270 0.000 1.066 70 M CA 2.092 57.274 55.300 -0.196 0.000 1.082 70 M CB -0.540 31.993 32.600 -0.113 0.000 1.388 70 M HN 0.067 nan 8.290 nan 0.000 0.419 71 K N -1.188 119.099 120.400 -0.189 0.000 2.262 71 K HA -0.003 4.317 4.320 -0.001 0.000 0.200 71 K C 2.006 178.500 176.600 -0.177 0.000 1.049 71 K CA 0.512 56.702 56.287 -0.162 0.000 0.979 71 K CB 0.106 32.541 32.500 -0.109 0.000 0.773 71 K HN 0.289 nan 8.250 nan 0.000 0.474 72 R N -0.044 120.333 120.500 -0.206 0.000 2.115 72 R HA 0.006 4.345 4.340 -0.001 0.000 0.226 72 R C 2.188 178.330 176.300 -0.264 0.000 1.100 72 R CA 0.983 56.968 56.100 -0.192 0.000 0.980 72 R CB -0.039 30.162 30.300 -0.165 0.000 0.875 72 R HN 0.180 nan 8.270 nan 0.000 0.445 73 M N 0.447 119.797 119.600 -0.417 0.000 2.088 73 M HA -0.232 4.248 4.480 -0.001 0.000 0.256 73 M C 2.109 178.253 176.300 -0.261 0.000 1.071 73 M CA 1.753 56.794 55.300 -0.433 0.000 1.097 73 M CB -0.890 31.359 32.600 -0.586 0.000 1.315 73 M HN 0.006 nan 8.290 nan 0.000 0.406 74 E N 0.809 120.879 120.200 -0.217 0.000 2.110 74 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 74 E C 1.402 177.932 176.600 -0.117 0.000 0.988 74 E CA 1.954 58.265 56.400 -0.148 0.000 0.804 74 E CB -0.435 29.190 29.700 -0.125 0.000 0.745 74 E HN 0.621 nan 8.360 nan 0.000 0.458 75 D N -0.829 119.501 120.400 -0.117 0.000 2.265 75 D HA -0.162 4.477 4.640 -0.001 0.000 0.208 75 D C 1.514 177.766 176.300 -0.079 0.000 0.977 75 D CA 1.128 55.077 54.000 -0.085 0.000 0.871 75 D CB 0.022 40.776 40.800 -0.078 0.000 0.925 75 D HN 0.236 nan 8.370 nan 0.000 0.485 76 I N -0.069 120.437 120.570 -0.105 0.000 2.585 76 I HA 0.310 4.480 4.170 -0.001 0.000 0.254 76 I C 1.679 177.749 176.117 -0.078 0.000 1.129 76 I CA 1.340 62.586 61.300 -0.090 0.000 1.455 76 I CB -1.053 36.875 38.000 -0.121 0.000 1.111 76 I HN 0.348 nan 8.210 nan 0.000 0.433 77 G N 0.378 109.121 108.800 -0.093 0.000 2.354 77 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.582 77 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.582 77 G C -0.001 174.851 174.900 -0.081 0.000 1.316 77 G CA -0.161 44.894 45.100 -0.075 0.000 0.995 77 G HN 0.086 nan 8.290 nan 0.000 0.573 78 L N 0.216 121.402 121.223 -0.062 0.000 1.955 78 L HA 0.186 4.526 4.340 -0.001 0.000 0.213 78 L C 1.924 178.764 176.870 -0.050 0.000 1.072 78 L CA 2.872 57.680 54.840 -0.054 0.000 0.755 78 L CB -0.530 41.506 42.059 -0.039 0.000 0.888 78 L HN 0.672 nan 8.230 nan 0.000 0.432 79 E N 1.218 121.391 120.200 -0.044 0.000 2.594 79 E HA 0.246 4.595 4.350 -0.001 0.000 0.300 79 E C -0.032 176.538 176.600 -0.049 0.000 1.568 79 E CA 0.179 56.555 56.400 -0.040 0.000 1.811 79 E CB -0.324 29.355 29.700 -0.036 0.000 1.458 79 E HN 0.507 nan 8.360 nan 0.000 0.470 80 A N 1.316 124.099 122.820 -0.061 0.000 2.354 80 A HA 0.191 4.510 4.320 -0.001 0.000 0.269 80 A C 1.232 178.789 177.584 -0.045 0.000 1.109 80 A CA -0.483 51.510 52.037 -0.073 0.000 0.800 80 A CB 0.544 19.469 19.000 -0.125 0.000 1.045 80 A HN 0.473 nan 8.150 nan 0.000 0.489 81 L N 2.537 123.741 121.223 -0.032 0.000 2.083 81 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 81 L C 2.574 179.485 176.870 0.067 0.000 1.083 81 L CA 1.915 56.756 54.840 0.003 0.000 0.752 81 L CB -0.725 41.331 42.059 -0.006 0.000 0.899 81 L HN 0.985 nan 8.230 nan 0.000 0.433 82 G N -0.748 108.117 108.800 0.108 0.000 2.470 82 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.220 82 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.220 82 G C 1.507 176.598 174.900 0.319 0.000 1.121 82 G CA 0.373 45.671 45.100 0.329 0.000 0.766 82 G HN 0.158 nan 8.290 nan 0.000 0.553 83 M N 1.002 120.678 119.600 0.125 0.000 2.106 83 M HA -0.067 4.413 4.480 -0.001 0.000 0.259 83 M C 2.109 178.536 176.300 0.212 0.000 1.068 83 M CA 1.111 56.511 55.300 0.166 0.000 1.100 83 M CB -0.539 32.096 32.600 0.058 0.000 1.351 83 M HN 0.283 nan 8.290 nan 0.000 0.404 84 N N 0.053 118.813 118.700 0.101 0.000 2.188 84 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 84 N C 1.096 176.574 175.510 -0.052 0.000 1.018 84 N CA 1.374 54.436 53.050 0.020 0.000 0.858 84 N CB -0.223 38.252 38.487 -0.020 0.000 0.989 84 N HN 0.301 nan 8.380 nan 0.000 0.426 85 D N -0.651 119.715 120.400 -0.057 0.000 2.144 85 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 85 D C 1.517 177.790 176.300 -0.046 0.000 0.978 85 D CA 0.400 54.170 54.000 -0.383 0.000 0.833 85 D CB -0.425 40.209 40.800 -0.277 0.000 0.961 85 D HN 0.235 nan 8.370 nan 0.000 0.470 86 F N 2.044 122.096 119.950 0.171 0.000 2.095 86 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 86 F C 1.895 177.823 175.800 0.213 0.000 1.104 86 F CA 1.505 59.700 58.000 0.325 0.000 1.232 86 F CB -0.073 39.148 39.000 0.369 0.000 0.987 86 F HN -0.148 nan 8.300 nan 0.000 0.475 87 K N 0.047 120.442 120.400 -0.008 0.000 2.097 87 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 87 K C 2.170 178.687 176.600 -0.139 0.000 1.050 87 K CA 1.566 57.751 56.287 -0.170 0.000 0.938 87 K CB -0.401 32.031 32.500 -0.112 0.000 0.718 87 K HN 0.333 nan 8.250 nan 0.000 0.442 88 L N 0.649 121.789 121.223 -0.137 0.000 2.083 88 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 88 L C 2.619 179.524 176.870 0.058 0.000 1.083 88 L CA 1.101 55.868 54.840 -0.122 0.000 0.752 88 L CB -0.636 41.211 42.059 -0.354 0.000 0.899 88 L HN 0.221 nan 8.230 nan 0.000 0.433 89 A N -0.592 122.327 122.820 0.165 0.000 1.877 89 A HA -0.285 4.035 4.320 -0.001 0.000 0.216 89 A C 2.189 179.854 177.584 0.135 0.000 1.186 89 A CA 1.533 53.785 52.037 0.359 0.000 0.620 89 A CB -0.915 18.405 19.000 0.533 0.000 0.822 89 A HN 0.449 nan 8.150 nan 0.000 0.443 90 Y N 0.616 120.741 120.300 -0.293 0.000 2.097 90 Y HA -0.245 4.305 4.550 -0.001 0.000 0.282 90 Y C 2.060 177.740 175.900 -0.366 0.000 1.152 90 Y CA 2.032 59.682 58.100 -0.750 0.000 1.136 90 Y CB -0.305 37.566 38.460 -0.983 0.000 0.975 90 Y HN 0.281 nan 8.280 nan 0.000 0.498 91 I N -0.055 120.459 120.570 -0.093 0.000 2.099 91 I HA -0.399 3.770 4.170 -0.001 0.000 0.239 91 I C 2.697 178.799 176.117 -0.025 0.000 1.066 91 I CA 1.891 63.150 61.300 -0.069 0.000 1.324 91 I CB -0.812 37.054 38.000 -0.223 0.000 1.037 91 I HN 0.372 nan 8.210 nan 0.000 0.401 92 S N 0.402 116.101 115.700 -0.003 0.000 2.370 92 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 92 S C 1.634 176.214 174.600 -0.034 0.000 1.033 92 S CA 1.638 59.855 58.200 0.029 0.000 1.011 92 S CB -0.563 62.687 63.200 0.083 0.000 0.852 92 S HN 0.381 nan 8.310 nan 0.000 0.457 93 D N 1.546 121.893 120.400 -0.089 0.000 2.123 93 D HA 0.008 4.648 4.640 -0.001 0.000 0.200 93 D C 2.148 178.287 176.300 -0.268 0.000 0.976 93 D CA 1.706 55.634 54.000 -0.120 0.000 0.831 93 D CB -0.884 39.898 40.800 -0.031 0.000 0.974 93 D HN 0.474 nan 8.370 nan 0.000 0.469 94 T N -0.586 113.662 114.554 -0.510 0.000 2.857 94 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 94 T C 0.392 174.669 174.700 -0.706 0.000 1.048 94 T CA 0.831 62.484 62.100 -0.744 0.000 1.139 94 T CB -0.141 67.984 68.868 -1.238 0.000 0.874 94 T HN 0.158 nan 8.240 nan 0.000 0.455 95 Y N 0.855 121.066 120.300 -0.148 0.000 2.726 95 Y HA 0.516 5.066 4.550 -0.001 0.000 0.367 95 Y C 1.349 177.239 175.900 -0.017 0.000 1.038 95 Y CA -1.206 56.880 58.100 -0.024 0.000 1.174 95 Y CB 0.386 38.906 38.460 0.099 0.000 1.265 95 Y HN 0.100 nan 8.280 nan 0.000 0.622 96 G N 0.288 109.094 108.800 0.010 0.000 2.990 96 G HA2 0.124 4.084 3.960 -0.001 0.000 0.206 96 G HA3 0.124 4.084 3.960 -0.001 0.000 0.206 96 G C 0.380 175.297 174.900 0.028 0.000 1.169 96 G CA 0.506 45.610 45.100 0.008 0.000 0.819 96 G HN 0.455 nan 8.290 nan 0.000 0.517 97 S N -1.706 114.034 115.700 0.066 0.000 2.685 97 S HA 0.484 4.954 4.470 -0.001 0.000 0.282 97 S C -0.515 174.132 174.600 0.077 0.000 1.159 97 S CA -0.879 57.353 58.200 0.053 0.000 0.833 97 S CB 1.828 65.053 63.200 0.042 0.000 1.151 97 S HN 0.170 nan 8.310 nan 0.000 0.485 98 E N 0.352 120.584 120.200 0.053 0.000 2.652 98 E HA 0.017 4.367 4.350 -0.001 0.000 0.255 98 E C -0.769 175.879 176.600 0.079 0.000 0.952 98 E CA 0.107 56.542 56.400 0.059 0.000 0.947 98 E CB 0.121 29.851 29.700 0.049 0.000 0.912 98 E HN 0.500 nan 8.360 nan 0.000 0.489 99 I N 5.103 125.724 120.570 0.085 0.000 2.371 99 I HA 0.061 4.231 4.170 -0.001 0.000 0.290 99 I C -0.315 175.783 176.117 -0.031 0.000 1.028 99 I CA -0.693 60.622 61.300 0.025 0.000 1.345 99 I CB 1.369 39.332 38.000 -0.062 0.000 1.407 99 I HN 0.303 nan 8.210 nan 0.000 0.501 100 V N 8.048 127.931 119.914 -0.051 0.000 2.304 100 V HA 0.177 4.297 4.120 -0.001 0.000 0.269 100 V C -0.375 175.556 176.094 -0.271 0.000 1.036 100 V CA -0.584 61.657 62.300 -0.098 0.000 0.840 100 V CB -0.072 31.742 31.823 -0.014 0.000 1.036 100 V HN 0.536 nan 8.190 nan 0.000 0.466 101 Y N 1.582 121.482 120.300 -0.668 0.000 2.457 101 Y HA 0.849 5.399 4.550 -0.001 0.000 0.333 101 Y C -0.491 175.018 175.900 -0.652 0.000 1.119 101 Y CA -1.488 55.763 58.100 -1.416 0.000 1.143 101 Y CB 1.562 39.060 38.460 -1.604 0.000 1.230 101 Y HN 0.440 nan 8.280 nan 0.000 0.469 102 D N 2.356 122.506 120.400 -0.417 0.000 2.542 102 D HA 0.184 4.823 4.640 -0.001 0.000 0.252 102 D C 0.634 177.110 176.300 0.293 0.000 1.222 102 D CA -0.611 53.434 54.000 0.074 0.000 0.895 102 D CB 1.651 42.766 40.800 0.526 0.000 1.207 102 D HN 0.799 nan 8.370 nan 0.000 0.558 103 R N 3.861 124.445 120.500 0.140 0.000 2.127 103 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 103 R C 1.726 178.075 176.300 0.081 0.000 1.134 103 R CA 1.710 57.927 56.100 0.194 0.000 0.975 103 R CB -0.039 30.339 30.300 0.130 0.000 0.865 103 R HN 0.333 nan 8.270 nan 0.000 0.447 104 K N -0.596 119.744 120.400 -0.099 0.000 2.160 104 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 104 K C 0.556 176.872 176.600 -0.473 0.000 1.047 104 K CA 1.637 57.697 56.287 -0.379 0.000 0.930 104 K CB -0.122 31.955 32.500 -0.705 0.000 0.720 104 K HN 0.286 nan 8.250 nan 0.000 0.450 105 F N 0.235 120.293 119.950 0.180 0.000 2.693 105 F HA 0.148 4.675 4.527 -0.001 0.000 0.303 105 F C 0.058 175.957 175.800 0.164 0.000 1.097 105 F CA -0.387 57.704 58.000 0.151 0.000 1.330 105 F CB 0.615 39.701 39.000 0.143 0.000 1.067 105 F HN -0.308 nan 8.300 nan 0.000 0.565 106 V N 1.546 121.631 119.914 0.285 0.000 2.347 106 V HA 0.279 4.398 4.120 -0.001 0.000 0.280 106 V C 0.305 176.472 176.094 0.121 0.000 1.021 106 V CA -0.988 61.459 62.300 0.245 0.000 0.847 106 V CB 1.300 33.293 31.823 0.283 0.000 0.990 106 V HN 0.113 nan 8.190 nan 0.000 0.444 107 R N 4.376 124.932 120.500 0.093 0.000 2.272 107 R HA 0.442 4.782 4.340 -0.001 0.000 0.334 107 R C -1.060 175.257 176.300 0.028 0.000 1.117 107 R CA -0.178 55.943 56.100 0.035 0.000 0.966 107 R CB 0.576 30.881 30.300 0.009 0.000 1.049 107 R HN 0.570 nan 8.270 nan 0.000 0.477 108 V N 3.871 123.801 119.914 0.026 0.000 2.435 108 V HA 0.673 4.793 4.120 -0.001 0.000 0.290 108 V C 0.003 176.114 176.094 0.028 0.000 1.030 108 V CA -0.594 61.730 62.300 0.040 0.000 0.881 108 V CB 1.380 33.239 31.823 0.059 0.000 0.983 108 V HN 0.899 nan 8.190 nan 0.000 0.445 109 A N 4.800 127.642 122.820 0.037 0.000 2.454 109 A HA 0.945 5.265 4.320 -0.001 0.000 0.302 109 A C -0.838 176.690 177.584 -0.093 0.000 1.079 109 A CA -0.775 51.240 52.037 -0.036 0.000 0.731 109 A CB 1.819 20.775 19.000 -0.074 0.000 1.299 109 A HN 0.896 nan 8.150 nan 0.000 0.413 110 N N -0.389 118.194 118.700 -0.194 0.000 2.308 110 N HA 0.582 5.321 4.740 -0.001 0.000 0.283 110 N C -0.841 174.577 175.510 -0.154 0.000 1.105 110 N CA -0.019 52.843 53.050 -0.313 0.000 0.840 110 N CB 1.506 39.910 38.487 -0.139 0.000 1.633 110 N HN 1.290 nan 8.380 nan 0.000 0.476 111 C N -0.049 119.185 119.300 -0.110 0.000 3.213 111 C HA 0.773 5.233 4.460 -0.001 0.000 0.319 111 C C -1.540 173.526 174.990 0.126 0.000 1.386 111 C CA -0.448 58.669 59.018 0.165 0.000 1.494 111 C CB 1.925 29.965 27.740 0.501 0.000 1.905 111 C HN 0.835 nan 8.230 nan 0.000 0.456 112 D N 1.100 121.586 120.400 0.143 0.000 2.738 112 D HA 0.440 5.079 4.640 -0.001 0.000 0.218 112 D C -0.830 175.508 176.300 0.064 0.000 1.345 112 D CA -0.066 53.996 54.000 0.102 0.000 0.943 112 D CB 1.631 42.468 40.800 0.063 0.000 1.514 112 D HN 0.904 nan 8.370 nan 0.000 0.585 113 I N -0.478 120.131 120.570 0.065 0.000 2.793 113 I HA 0.665 4.835 4.170 -0.001 0.000 0.313 113 I C -0.559 175.553 176.117 -0.009 0.000 0.998 113 I CA -0.445 60.854 61.300 -0.001 0.000 1.140 113 I CB 1.933 39.903 38.000 -0.050 0.000 1.327 113 I HN 0.007 nan 8.210 nan 0.000 0.491 114 E N 3.377 123.543 120.200 -0.056 0.000 2.272 114 E HA 0.544 4.893 4.350 -0.001 0.000 0.269 114 E C -1.438 175.149 176.600 -0.022 0.000 0.877 114 E CA -0.685 55.677 56.400 -0.062 0.000 0.755 114 E CB 2.835 32.421 29.700 -0.191 0.000 1.192 114 E HN 0.518 nan 8.360 nan 0.000 0.422 115 V N 2.384 122.262 119.914 -0.060 0.000 2.462 115 V HA 0.212 4.331 4.120 -0.001 0.000 0.288 115 V C -0.170 175.822 176.094 -0.170 0.000 1.020 115 V CA -0.693 61.526 62.300 -0.136 0.000 0.857 115 V CB 1.833 33.437 31.823 -0.364 0.000 1.013 115 V HN 0.591 nan 8.190 nan 0.000 0.431 116 T N 3.882 118.308 114.554 -0.214 0.000 2.851 116 T HA 0.629 4.979 4.350 -0.001 0.000 0.298 116 T C 0.490 174.634 174.700 -0.926 0.000 0.977 116 T CA 0.195 62.013 62.100 -0.470 0.000 1.126 116 T CB 1.194 69.768 68.868 -0.490 0.000 0.916 116 T HN 0.995 nan 8.240 nan 0.000 0.529 117 G N 1.626 109.836 108.800 -0.985 0.000 2.704 117 G HA2 0.418 4.378 3.960 -0.001 0.000 0.293 117 G HA3 0.418 4.378 3.960 -0.001 0.000 0.293 117 G C 0.122 174.538 174.900 -0.807 0.000 1.421 117 G CA -0.615 43.573 45.100 -1.520 0.000 0.870 117 G HN 0.544 nan 8.290 nan 0.000 0.492 118 D N -0.458 119.616 120.400 -0.544 0.000 2.097 118 D HA -0.045 4.594 4.640 -0.001 0.000 0.197 118 D C 1.230 177.548 176.300 0.030 0.000 0.984 118 D CA 1.304 55.309 54.000 0.008 0.000 0.826 118 D CB 0.257 41.217 40.800 0.266 0.000 0.973 118 D HN 0.521 nan 8.370 nan 0.000 0.460 119 K N -0.967 119.501 120.400 0.114 0.000 2.306 119 K HA 0.156 4.475 4.320 -0.001 0.000 0.236 119 K C -0.501 176.241 176.600 0.237 0.000 1.013 119 K CA -0.888 55.526 56.287 0.211 0.000 0.857 119 K CB 0.707 33.379 32.500 0.287 0.000 1.214 119 K HN -0.033 nan 8.250 nan 0.000 0.449 120 F N 3.426 123.457 119.950 0.136 0.000 2.604 120 F HA 0.007 4.533 4.527 -0.001 0.000 0.393 120 F C -1.641 174.339 175.800 0.301 0.000 1.043 120 F CA -1.237 56.851 58.000 0.147 0.000 1.227 120 F CB 0.324 39.397 39.000 0.122 0.000 1.016 120 F HN 0.359 nan 8.300 nan 0.000 0.556 121 P HA -0.065 nan 4.420 nan 0.000 0.259 121 P C -0.601 176.739 177.300 0.067 0.000 1.635 121 P CA 0.020 63.152 63.100 0.054 0.000 1.199 121 P CB 0.022 31.691 31.700 -0.052 0.000 1.850 122 D N 4.320 124.879 120.400 0.266 0.000 2.412 122 D HA -0.007 4.632 4.640 -0.001 0.000 0.257 122 D C -1.359 175.083 176.300 0.236 0.000 1.217 122 D CA -1.494 52.717 54.000 0.353 0.000 0.897 122 D CB 1.120 42.096 40.800 0.293 0.000 1.132 122 D HN 0.110 nan 8.370 nan 0.000 0.493 123 P HA -0.157 nan 4.420 nan 0.000 0.216 123 P C 1.643 178.864 177.300 -0.130 0.000 1.153 123 P CA 1.450 64.558 63.100 0.013 0.000 0.858 123 P CB 0.139 31.876 31.700 0.063 0.000 0.789 124 M N -1.712 117.887 119.600 -0.002 0.000 2.213 124 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 124 M C 2.006 178.257 176.300 -0.081 0.000 1.062 124 M CA 1.534 56.821 55.300 -0.022 0.000 1.105 124 M CB -0.464 32.152 32.600 0.027 0.000 1.385 124 M HN -0.198 nan 8.290 nan 0.000 0.417 125 K N 0.757 121.111 120.400 -0.077 0.000 2.007 125 K HA 0.090 4.410 4.320 -0.001 0.000 0.206 125 K C 0.822 177.279 176.600 -0.239 0.000 1.047 125 K CA 1.206 57.427 56.287 -0.110 0.000 0.937 125 K CB -0.486 31.982 32.500 -0.054 0.000 0.718 125 K HN 0.308 nan 8.250 nan 0.000 0.438 126 A N 1.834 124.397 122.820 -0.429 0.000 2.610 126 A HA -0.223 4.096 4.320 -0.001 0.000 0.299 126 A C 0.848 178.220 177.584 -0.353 0.000 1.487 126 A CA 1.496 53.057 52.037 -0.794 0.000 0.743 126 A CB -2.006 16.508 19.000 -0.809 0.000 1.070 126 A HN 0.646 nan 8.150 nan 0.000 0.439 127 E N -1.561 118.494 120.200 -0.242 0.000 2.431 127 E HA 0.191 4.541 4.350 -0.001 0.000 0.200 127 E C 0.063 176.550 176.600 -0.188 0.000 0.995 127 E CA -0.016 56.232 56.400 -0.253 0.000 0.915 127 E CB 0.137 29.611 29.700 -0.376 0.000 0.930 127 E HN 0.739 nan 8.360 nan 0.000 0.496 128 Y N 2.540 122.970 120.300 0.217 0.000 2.334 128 Y HA 0.286 4.836 4.550 -0.001 0.000 0.328 128 Y C 0.208 176.234 175.900 0.210 0.000 1.130 128 Y CA -1.274 56.947 58.100 0.203 0.000 1.163 128 Y CB 0.931 39.460 38.460 0.115 0.000 1.207 128 Y HN -0.079 nan 8.280 nan 0.000 0.471 129 E N 3.117 123.516 120.200 0.331 0.000 2.384 129 E HA 0.083 4.432 4.350 -0.001 0.000 0.266 129 E C -0.339 176.360 176.600 0.166 0.000 1.012 129 E CA -0.320 56.213 56.400 0.222 0.000 0.901 129 E CB 0.945 30.763 29.700 0.196 0.000 0.967 129 E HN 0.420 nan 8.360 nan 0.000 0.435 130 I N 3.539 124.185 120.570 0.127 0.000 2.379 130 I HA 0.014 4.184 4.170 -0.001 0.000 0.290 130 I C -0.247 175.908 176.117 0.064 0.000 1.063 130 I CA -0.222 61.100 61.300 0.037 0.000 1.351 130 I CB 0.388 38.382 38.000 -0.010 0.000 1.410 130 I HN 0.568 nan 8.210 nan 0.000 0.505 131 D N 6.161 126.618 120.400 0.095 0.000 2.340 131 D HA 0.472 5.111 4.640 -0.001 0.000 0.217 131 D C -0.025 176.398 176.300 0.204 0.000 1.081 131 D CA -0.197 53.902 54.000 0.166 0.000 0.842 131 D CB 0.480 41.396 40.800 0.193 0.000 0.934 131 D HN 0.580 nan 8.370 nan 0.000 0.511 132 A N 0.305 123.195 122.820 0.117 0.000 2.583 132 A HA 0.621 4.940 4.320 -0.001 0.000 0.298 132 A C -1.811 175.782 177.584 0.014 0.000 1.055 132 A CA -0.839 51.253 52.037 0.091 0.000 0.714 132 A CB 0.898 19.925 19.000 0.045 0.000 1.277 132 A HN 0.161 nan 8.150 nan 0.000 0.406 133 I N 1.495 122.102 120.570 0.063 0.000 2.627 133 I HA 0.374 4.543 4.170 -0.001 0.000 0.288 133 I C -0.598 175.659 176.117 0.234 0.000 1.202 133 I CA -0.287 61.024 61.300 0.017 0.000 1.050 133 I CB 2.682 40.496 38.000 -0.310 0.000 1.264 133 I HN 0.564 nan 8.210 nan 0.000 0.429 134 T N 3.470 118.160 114.554 0.226 0.000 2.797 134 T HA 0.380 4.729 4.350 -0.001 0.000 0.279 134 T C -0.964 174.014 174.700 0.463 0.000 0.991 134 T CA -0.427 61.886 62.100 0.356 0.000 0.979 134 T CB 0.888 69.899 68.868 0.238 0.000 0.943 134 T HN 0.555 nan 8.240 nan 0.000 0.444 135 H N 2.279 121.650 119.070 0.502 0.000 2.970 135 H HA 0.448 5.003 4.556 -0.001 0.000 0.315 135 H C -1.461 174.132 175.328 0.442 0.000 0.992 135 H CA -0.821 55.525 56.048 0.497 0.000 1.363 135 H CB 0.518 30.657 29.762 0.629 0.000 1.532 135 H HN 0.661 nan 8.280 nan 0.000 0.514 136 Y N 4.441 124.770 120.300 0.049 0.000 2.299 136 Y HA 0.265 4.815 4.550 -0.001 0.000 0.326 136 Y C -0.685 175.162 175.900 -0.089 0.000 1.164 136 Y CA -0.278 57.732 58.100 -0.150 0.000 1.234 136 Y CB 0.992 39.216 38.460 -0.393 0.000 1.219 136 Y HN 0.681 nan 8.280 nan 0.000 0.497 137 D N 3.508 123.391 120.400 -0.862 0.000 2.549 137 D HA 0.098 4.738 4.640 -0.001 0.000 0.251 137 D C 0.324 176.107 176.300 -0.862 0.000 1.153 137 D CA -0.022 53.658 54.000 -0.533 0.000 0.861 137 D CB 1.848 42.584 40.800 -0.108 0.000 1.207 137 D HN 0.745 nan 8.370 nan 0.000 0.543 138 S N 3.696 119.096 115.700 -0.500 0.000 2.447 138 S HA -0.117 4.352 4.470 -0.001 0.000 0.233 138 S C 1.821 176.341 174.600 -0.134 0.000 1.006 138 S CA 0.324 58.389 58.200 -0.224 0.000 0.957 138 S CB -0.004 63.223 63.200 0.045 0.000 0.773 138 S HN 0.558 nan 8.310 nan 0.000 0.507 139 I N 2.548 123.046 120.570 -0.120 0.000 2.333 139 I HA -0.007 4.163 4.170 -0.001 0.000 0.246 139 I C 1.764 177.847 176.117 -0.056 0.000 1.106 139 I CA 1.025 62.287 61.300 -0.064 0.000 1.411 139 I CB -1.305 36.676 38.000 -0.032 0.000 1.082 139 I HN 0.233 nan 8.210 nan 0.000 0.420 140 D N 0.322 120.682 120.400 -0.066 0.000 2.183 140 D HA -0.136 4.503 4.640 -0.001 0.000 0.203 140 D C 0.685 176.952 176.300 -0.055 0.000 0.969 140 D CA 0.912 54.903 54.000 -0.016 0.000 0.842 140 D CB -0.178 40.675 40.800 0.089 0.000 0.957 140 D HN 0.227 nan 8.370 nan 0.000 0.484 141 D N -0.003 120.291 120.400 -0.177 0.000 2.739 141 D HA -0.165 4.474 4.640 -0.001 0.000 0.240 141 D C -0.990 175.269 176.300 -0.067 0.000 1.114 141 D CA 0.452 54.379 54.000 -0.120 0.000 0.695 141 D CB -0.507 40.323 40.800 0.049 0.000 1.078 141 D HN 0.038 nan 8.370 nan 0.000 0.434 142 R N 0.166 120.514 120.500 -0.253 0.000 2.725 142 R HA 0.518 4.858 4.340 -0.001 0.000 0.277 142 R C -0.461 175.692 176.300 -0.246 0.000 0.987 142 R CA -0.655 55.354 56.100 -0.152 0.000 0.901 142 R CB 0.583 30.727 30.300 -0.260 0.000 1.207 142 R HN -0.010 nan 8.270 nan 0.000 0.463 143 F N 1.743 121.719 119.950 0.044 0.000 2.410 143 F HA 0.367 4.893 4.527 -0.001 0.000 0.349 143 F C 0.115 175.914 175.800 -0.001 0.000 1.117 143 F CA -0.432 57.670 58.000 0.171 0.000 1.104 143 F CB 0.683 39.769 39.000 0.144 0.000 1.122 143 F HN 0.262 nan 8.300 nan 0.000 0.483 144 Y N 2.461 122.980 120.300 0.366 0.000 2.385 144 Y HA 0.496 5.046 4.550 -0.001 0.000 0.341 144 Y C -0.285 175.814 175.900 0.331 0.000 0.965 144 Y CA -0.978 57.299 58.100 0.294 0.000 1.180 144 Y CB 1.173 39.874 38.460 0.402 0.000 1.139 144 Y HN 0.209 nan 8.280 nan 0.000 0.502 145 V N 5.531 125.563 119.914 0.197 0.000 2.333 145 V HA 0.268 4.388 4.120 -0.001 0.000 0.274 145 V C -0.661 175.455 176.094 0.037 0.000 1.028 145 V CA -0.872 61.534 62.300 0.177 0.000 0.851 145 V CB 0.024 31.884 31.823 0.061 0.000 1.000 145 V HN 0.432 nan 8.190 nan 0.000 0.456 146 F N 2.987 123.032 119.950 0.158 0.000 2.334 146 F HA 0.458 4.985 4.527 -0.001 0.000 0.367 146 F C 0.346 176.234 175.800 0.147 0.000 1.115 146 F CA -0.805 57.314 58.000 0.198 0.000 1.116 146 F CB 0.997 40.038 39.000 0.067 0.000 1.230 146 F HN 0.397 nan 8.300 nan 0.000 0.484 147 D N 4.033 124.606 120.400 0.288 0.000 2.381 147 D HA 0.238 4.878 4.640 -0.001 0.000 0.235 147 D C -1.153 175.359 176.300 0.355 0.000 1.068 147 D CA -0.557 53.618 54.000 0.292 0.000 0.832 147 D CB 1.401 42.386 40.800 0.308 0.000 1.101 147 D HN 0.337 nan 8.370 nan 0.000 0.515 148 L N 4.786 126.202 121.223 0.321 0.000 2.313 148 L HA 0.273 4.612 4.340 -0.001 0.000 0.282 148 L C 0.356 177.389 176.870 0.271 0.000 1.092 148 L CA 0.120 55.129 54.840 0.282 0.000 0.831 148 L CB 0.741 42.925 42.059 0.209 0.000 1.159 148 L HN 0.549 nan 8.230 nan 0.000 0.442 149 L N 4.163 125.517 121.223 0.218 0.000 2.477 149 L HA 0.270 4.609 4.340 -0.001 0.000 0.220 149 L C 0.275 177.202 176.870 0.096 0.000 1.106 149 L CA 0.105 55.027 54.840 0.137 0.000 0.851 149 L CB -0.246 41.877 42.059 0.107 0.000 0.994 149 L HN 0.623 nan 8.230 nan 0.000 0.462 150 N N -0.633 118.138 118.700 0.118 0.000 2.295 150 N HA 0.492 5.232 4.740 -0.001 0.000 0.293 150 N C -1.081 174.499 175.510 0.116 0.000 1.040 150 N CA 0.016 53.125 53.050 0.097 0.000 0.840 150 N CB 2.472 41.008 38.487 0.081 0.000 1.468 150 N HN -0.136 nan 8.380 nan 0.000 0.478 151 S N 0.726 116.495 115.700 0.116 0.000 2.752 151 S HA 0.372 4.841 4.470 -0.001 0.000 0.284 151 S C 0.862 175.531 174.600 0.115 0.000 1.189 151 S CA -0.538 57.751 58.200 0.149 0.000 0.835 151 S CB 1.278 64.608 63.200 0.218 0.000 1.192 151 S HN 0.401 nan 8.310 nan 0.000 0.506 152 M N 0.608 120.289 119.600 0.135 0.000 2.659 152 M HA 0.121 4.600 4.480 -0.001 0.000 0.243 152 M C 0.287 176.436 176.300 -0.251 0.000 1.111 152 M CA 1.236 56.515 55.300 -0.035 0.000 1.070 152 M CB -1.050 31.529 32.600 -0.036 0.000 1.525 152 M HN 0.629 nan 8.290 nan 0.000 0.517 153 Y N 0.045 120.369 120.300 0.040 0.000 2.481 153 Y HA 0.437 4.986 4.550 -0.001 0.000 0.258 153 Y C 1.358 177.260 175.900 0.003 0.000 1.103 153 Y CA 0.104 58.213 58.100 0.014 0.000 1.287 153 Y CB 0.660 39.115 38.460 -0.008 0.000 1.108 153 Y HN 0.239 nan 8.280 nan 0.000 0.529 154 G N -0.545 108.310 108.800 0.092 0.000 2.322 154 G HA2 0.189 4.148 3.960 -0.001 0.000 0.289 154 G HA3 0.189 4.148 3.960 -0.001 0.000 0.289 154 G C -1.444 173.483 174.900 0.045 0.000 1.687 154 G CA -0.840 44.290 45.100 0.050 0.000 0.944 154 G HN -0.069 nan 8.290 nan 0.000 0.718 155 S N -0.735 114.978 115.700 0.023 0.000 2.584 155 S HA 0.811 5.280 4.470 -0.001 0.000 0.273 155 S C 0.341 174.929 174.600 -0.020 0.000 1.311 155 S CA -0.145 58.064 58.200 0.014 0.000 1.034 155 S CB 1.082 64.290 63.200 0.012 0.000 0.939 155 S HN 1.315 nan 8.310 nan 0.000 0.513 156 V N 2.510 122.387 119.914 -0.062 0.000 3.181 156 V HA 0.599 4.718 4.120 -0.001 0.000 0.308 156 V C -0.236 175.742 176.094 -0.193 0.000 1.214 156 V CA -0.964 61.234 62.300 -0.170 0.000 1.053 156 V CB 2.157 33.776 31.823 -0.341 0.000 1.069 156 V HN 0.996 nan 8.190 nan 0.000 0.441 157 S N 0.509 116.076 115.700 -0.221 0.000 2.616 157 S HA 0.514 4.983 4.470 -0.001 0.000 0.277 157 S C -0.252 174.302 174.600 -0.076 0.000 1.234 157 S CA -0.700 57.435 58.200 -0.108 0.000 1.028 157 S CB 0.972 64.141 63.200 -0.052 0.000 0.988 157 S HN 0.623 nan 8.310 nan 0.000 0.522 158 K N 0.366 120.809 120.400 0.071 0.000 2.494 158 K HA -0.067 4.252 4.320 -0.001 0.000 0.273 158 K C -0.297 176.435 176.600 0.219 0.000 0.970 158 K CA 0.157 56.585 56.287 0.236 0.000 0.963 158 K CB 0.256 32.864 32.500 0.181 0.000 0.913 158 K HN 0.761 nan 8.250 nan 0.000 0.502 159 W N 3.173 124.484 121.300 0.018 0.000 2.261 159 W HA 0.058 4.717 4.660 -0.001 0.000 0.323 159 W C -0.353 175.950 176.519 -0.359 0.000 1.243 159 W CA -0.270 56.979 57.345 -0.160 0.000 1.210 159 W CB 0.647 29.970 29.460 -0.227 0.000 1.149 159 W HN 0.418 nan 8.180 nan 0.000 0.562 160 D N 4.407 124.195 120.400 -1.020 0.000 2.412 160 D HA 0.331 4.970 4.640 -0.001 0.000 0.224 160 D C 1.003 176.420 176.300 -1.472 0.000 1.093 160 D CA 0.160 53.574 54.000 -0.978 0.000 0.850 160 D CB 1.422 41.913 40.800 -0.514 0.000 1.046 160 D HN 0.501 nan 8.370 nan 0.000 0.507 161 A N 4.161 126.128 122.820 -1.423 0.000 2.024 161 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 161 A C 1.860 179.108 177.584 -0.560 0.000 1.164 161 A CA 1.409 52.771 52.037 -1.126 0.000 0.643 161 A CB -0.082 18.609 19.000 -0.516 0.000 0.806 161 A HN 0.438 nan 8.150 nan 0.000 0.451 162 K N -0.685 119.450 120.400 -0.442 0.000 2.137 162 K HA 0.248 4.567 4.320 -0.001 0.000 0.202 162 K C 1.761 178.217 176.600 -0.240 0.000 1.052 162 K CA 0.446 56.574 56.287 -0.265 0.000 0.961 162 K CB -0.338 32.042 32.500 -0.199 0.000 0.741 162 K HN 0.429 nan 8.250 nan 0.000 0.452 163 L N 0.193 121.238 121.223 -0.295 0.000 2.109 163 L HA -0.075 4.265 4.340 -0.001 0.000 0.207 163 L C 1.998 178.754 176.870 -0.190 0.000 1.086 163 L CA 1.201 55.912 54.840 -0.215 0.000 0.760 163 L CB -0.398 41.532 42.059 -0.215 0.000 0.910 163 L HN 0.201 nan 8.230 nan 0.000 0.437 164 A N 0.033 122.694 122.820 -0.265 0.000 1.917 164 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 164 A C 2.365 179.916 177.584 -0.055 0.000 1.182 164 A CA 1.936 53.908 52.037 -0.108 0.000 0.633 164 A CB -0.687 18.316 19.000 0.006 0.000 0.819 164 A HN 0.534 nan 8.150 nan 0.000 0.448 165 A N -0.637 122.135 122.820 -0.081 0.000 2.016 165 A HA 0.077 4.396 4.320 -0.001 0.000 0.217 165 A C 1.259 178.813 177.584 -0.050 0.000 1.162 165 A CA 0.602 52.608 52.037 -0.052 0.000 0.662 165 A CB -0.196 18.770 19.000 -0.056 0.000 0.812 165 A HN 0.537 nan 8.150 nan 0.000 0.450 166 K N 0.355 120.717 120.400 -0.064 0.000 2.380 166 K HA 0.272 4.592 4.320 -0.001 0.000 0.267 166 K C -0.283 176.295 176.600 -0.037 0.000 0.990 166 K CA -0.198 56.058 56.287 -0.052 0.000 0.946 166 K CB 0.330 32.794 32.500 -0.061 0.000 0.937 166 K HN 0.331 nan 8.250 nan 0.000 0.491 167 L N 1.722 122.928 121.223 -0.028 0.000 2.467 167 L HA -0.071 4.268 4.340 -0.001 0.000 0.270 167 L C 1.542 178.403 176.870 -0.014 0.000 1.205 167 L CA -0.158 54.671 54.840 -0.018 0.000 0.828 167 L CB 0.160 42.210 42.059 -0.015 0.000 1.101 167 L HN 0.767 nan 8.230 nan 0.000 0.479 168 D N 1.075 121.472 120.400 -0.004 0.000 2.190 168 D HA -0.179 4.460 4.640 -0.001 0.000 0.200 168 D C 1.951 178.253 176.300 0.003 0.000 0.992 168 D CA 1.756 55.759 54.000 0.005 0.000 0.854 168 D CB 0.174 40.986 40.800 0.020 0.000 0.936 168 D HN 0.777 nan 8.370 nan 0.000 0.462 169 C N -0.554 118.745 119.300 -0.002 0.000 2.432 169 C HA 0.095 4.555 4.460 -0.001 0.000 0.280 169 C C 2.117 177.101 174.990 -0.010 0.000 1.353 169 C CA 0.034 59.049 59.018 -0.005 0.000 1.766 169 C CB -1.172 26.564 27.740 -0.006 0.000 1.924 169 C HN 0.100 nan 8.230 nan 0.000 0.509 170 E N 0.941 121.132 120.200 -0.015 0.000 2.476 170 E HA 0.342 4.692 4.350 -0.001 0.000 0.191 170 E C 1.610 178.196 176.600 -0.025 0.000 1.064 170 E CA 0.726 57.112 56.400 -0.022 0.000 0.866 170 E CB -0.234 29.448 29.700 -0.029 0.000 0.952 170 E HN 0.777 nan 8.360 nan 0.000 0.492 171 G N -0.027 108.763 108.800 -0.017 0.000 2.136 171 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.242 171 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.242 171 G C 0.545 175.429 174.900 -0.028 0.000 0.989 171 G CA -0.193 44.898 45.100 -0.014 0.000 0.682 171 G HN 0.523 nan 8.290 nan 0.000 0.522 172 G N -1.125 107.656 108.800 -0.032 0.000 2.557 172 G HA2 0.522 4.482 3.960 -0.001 0.000 0.292 172 G HA3 0.522 4.482 3.960 -0.001 0.000 0.292 172 G C 0.306 175.184 174.900 -0.038 0.000 1.237 172 G CA 0.323 45.396 45.100 -0.045 0.000 0.978 172 G HN 0.066 nan 8.290 nan 0.000 0.498 173 D N -0.877 119.497 120.400 -0.044 0.000 2.407 173 D HA 0.080 4.719 4.640 -0.001 0.000 0.208 173 D C 0.563 176.850 176.300 -0.021 0.000 1.083 173 D CA 0.059 54.031 54.000 -0.047 0.000 0.844 173 D CB 0.500 41.270 40.800 -0.051 0.000 0.967 173 D HN 0.682 nan 8.370 nan 0.000 0.506 174 E N 0.016 120.205 120.200 -0.018 0.000 2.722 174 E HA -0.158 4.192 4.350 -0.001 0.000 0.265 174 E C -0.462 176.132 176.600 -0.011 0.000 1.081 174 E CA 0.006 56.398 56.400 -0.013 0.000 0.781 174 E CB -1.284 28.413 29.700 -0.004 0.000 1.372 174 E HN 0.099 nan 8.360 nan 0.000 0.423 175 V N 0.807 120.717 119.914 -0.007 0.000 2.508 175 V HA 0.155 4.275 4.120 -0.001 0.000 0.281 175 V C -1.657 174.422 176.094 -0.024 0.000 1.041 175 V CA -1.227 61.065 62.300 -0.013 0.000 1.016 175 V CB 0.563 32.390 31.823 0.006 0.000 0.984 175 V HN -0.007 nan 8.190 nan 0.000 0.478 176 P HA -0.023 nan 4.420 nan 0.000 0.263 176 P C 0.526 177.806 177.300 -0.034 0.000 1.175 176 P CA 0.263 63.340 63.100 -0.037 0.000 0.761 176 P CB 0.519 32.191 31.700 -0.045 0.000 0.794 177 Q N 2.952 122.739 119.800 -0.022 0.000 2.124 177 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 177 Q C 1.578 177.576 176.000 -0.004 0.000 0.977 177 Q CA 1.759 57.554 55.803 -0.013 0.000 0.850 177 Q CB -0.421 28.309 28.738 -0.013 0.000 0.901 177 Q HN 0.428 nan 8.270 nan 0.000 0.429 178 E N -0.205 119.993 120.200 -0.004 0.000 2.130 178 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 178 E C 1.952 178.565 176.600 0.022 0.000 0.998 178 E CA 1.390 57.799 56.400 0.016 0.000 0.806 178 E CB -0.149 29.559 29.700 0.013 0.000 0.738 178 E HN 0.506 nan 8.360 nan 0.000 0.459 179 I N 0.604 121.149 120.570 -0.041 0.000 2.235 179 I HA -0.228 3.942 4.170 -0.001 0.000 0.241 179 I C 2.514 178.553 176.117 -0.129 0.000 1.085 179 I CA 0.624 61.829 61.300 -0.159 0.000 1.378 179 I CB -0.301 37.513 38.000 -0.310 0.000 1.076 179 I HN 0.036 nan 8.210 nan 0.000 0.415 180 L N 0.633 121.823 121.223 -0.055 0.000 2.129 180 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 180 L C 2.009 178.922 176.870 0.072 0.000 1.087 180 L CA 1.233 56.098 54.840 0.042 0.000 0.757 180 L CB -0.715 41.382 42.059 0.063 0.000 0.896 180 L HN 0.281 nan 8.230 nan 0.000 0.434 181 D N -0.010 120.423 120.400 0.055 0.000 2.218 181 D HA -0.130 4.510 4.640 -0.001 0.000 0.204 181 D C 2.004 178.364 176.300 0.100 0.000 0.976 181 D CA 1.071 55.111 54.000 0.067 0.000 0.853 181 D CB -0.012 40.820 40.800 0.053 0.000 0.939 181 D HN 0.300 nan 8.370 nan 0.000 0.481 182 R N -0.124 120.469 120.500 0.155 0.000 2.359 182 R HA 0.171 4.510 4.340 -0.001 0.000 0.231 182 R C 0.013 176.481 176.300 0.279 0.000 0.913 182 R CA -0.151 56.092 56.100 0.239 0.000 1.075 182 R CB 0.968 31.511 30.300 0.406 0.000 1.087 182 R HN -0.045 nan 8.270 nan 0.000 0.515 183 V N 1.715 121.748 119.914 0.199 0.000 2.732 183 V HA 0.199 4.319 4.120 -0.001 0.000 0.297 183 V C 0.424 176.581 176.094 0.104 0.000 1.060 183 V CA -0.038 62.370 62.300 0.180 0.000 1.038 183 V CB 1.738 33.652 31.823 0.153 0.000 1.003 183 V HN 0.175 nan 8.190 nan 0.000 0.481 184 I N 4.407 124.991 120.570 0.023 0.000 2.595 184 I HA 0.233 4.402 4.170 -0.001 0.000 0.275 184 I C -0.851 175.291 176.117 0.042 0.000 1.092 184 I CA -0.497 60.779 61.300 -0.040 0.000 1.145 184 I CB 0.684 38.494 38.000 -0.317 0.000 1.276 184 I HN 0.585 nan 8.210 nan 0.000 0.497 185 Y N 6.976 127.297 120.300 0.035 0.000 2.511 185 Y HA 0.369 4.919 4.550 -0.001 0.000 0.332 185 Y C -0.173 175.726 175.900 -0.002 0.000 1.177 185 Y CA 0.174 58.312 58.100 0.063 0.000 1.422 185 Y CB 0.682 39.287 38.460 0.242 0.000 1.271 185 Y HN 0.429 nan 8.280 nan 0.000 0.550 186 M N 9.353 128.537 119.600 -0.694 0.000 2.210 186 M HA 0.250 4.730 4.480 -0.001 0.000 0.235 186 M C -2.812 173.052 176.300 -0.727 0.000 0.974 186 M CA -1.617 53.313 55.300 -0.616 0.000 1.043 186 M CB 2.049 34.411 32.600 -0.396 0.000 2.331 186 M HN 0.385 nan 8.290 nan 0.000 0.452 187 P HA 0.481 nan 4.420 nan 0.000 0.282 187 P C -1.328 175.721 177.300 -0.417 0.000 1.249 187 P CA -0.149 62.720 63.100 -0.384 0.000 0.806 187 P CB 0.924 32.541 31.700 -0.139 0.000 0.984 188 F N 0.606 120.562 119.950 0.011 0.000 2.551 188 F HA 0.244 4.771 4.527 -0.001 0.000 0.316 188 F C 1.163 177.001 175.800 0.064 0.000 1.089 188 F CA -0.354 57.674 58.000 0.047 0.000 0.915 188 F CB 1.473 40.522 39.000 0.081 0.000 1.186 188 F HN 0.149 nan 8.300 nan 0.000 0.456 189 D N 0.554 121.078 120.400 0.207 0.000 2.277 189 D HA 0.006 4.646 4.640 -0.001 0.000 0.208 189 D C -0.203 176.192 176.300 0.157 0.000 0.962 189 D CA 1.023 55.108 54.000 0.142 0.000 0.865 189 D CB -0.113 40.746 40.800 0.098 0.000 0.939 189 D HN 0.656 nan 8.370 nan 0.000 0.510 190 N N -1.791 117.030 118.700 0.203 0.000 2.591 190 N HA 0.123 4.863 4.740 -0.001 0.000 0.263 190 N C 0.226 175.816 175.510 0.132 0.000 1.308 190 N CA -0.817 52.324 53.050 0.151 0.000 0.837 190 N CB 1.905 40.460 38.487 0.113 0.000 1.548 190 N HN -0.245 nan 8.380 nan 0.000 0.493 191 E N 0.581 120.834 120.200 0.087 0.000 2.017 191 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 191 E C 1.430 178.030 176.600 -0.000 0.000 0.997 191 E CA 1.110 57.534 56.400 0.039 0.000 0.804 191 E CB 0.033 29.765 29.700 0.054 0.000 0.757 191 E HN 0.535 nan 8.360 nan 0.000 0.448 192 R N 0.305 120.819 120.500 0.022 0.000 2.133 192 R HA -0.208 4.131 4.340 -0.001 0.000 0.245 192 R C 2.051 178.352 176.300 0.002 0.000 1.137 192 R CA 2.113 58.219 56.100 0.010 0.000 0.947 192 R CB -0.371 29.945 30.300 0.026 0.000 0.865 192 R HN 0.293 nan 8.270 nan 0.000 0.437 193 D N -0.056 120.372 120.400 0.046 0.000 2.117 193 D HA -0.190 4.450 4.640 -0.001 0.000 0.197 193 D C 1.786 178.039 176.300 -0.079 0.000 0.987 193 D CA 1.139 55.196 54.000 0.095 0.000 0.829 193 D CB -0.165 40.791 40.800 0.261 0.000 0.961 193 D HN 0.206 nan 8.370 nan 0.000 0.460 194 M N -0.137 119.284 119.600 -0.300 0.000 2.086 194 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 194 M C 1.944 178.008 176.300 -0.393 0.000 1.067 194 M CA 1.309 56.123 55.300 -0.810 0.000 1.116 194 M CB -0.008 32.276 32.600 -0.526 0.000 1.348 194 M HN -0.001 nan 8.290 nan 0.000 0.407 195 L N -0.543 120.565 121.223 -0.192 0.000 2.056 195 L HA -0.235 4.105 4.340 -0.001 0.000 0.207 195 L C 2.565 179.390 176.870 -0.074 0.000 1.078 195 L CA 1.279 56.062 54.840 -0.096 0.000 0.749 195 L CB -0.623 41.405 42.059 -0.052 0.000 0.901 195 L HN 0.404 nan 8.230 nan 0.000 0.433 196 M N -0.514 119.042 119.600 -0.074 0.000 2.149 196 M HA -0.242 4.237 4.480 -0.001 0.000 0.261 196 M C 2.161 178.437 176.300 -0.039 0.000 1.064 196 M CA 1.588 56.850 55.300 -0.063 0.000 1.102 196 M CB -0.154 32.433 32.600 -0.023 0.000 1.369 196 M HN 0.115 nan 8.290 nan 0.000 0.408 197 E N -0.611 119.594 120.200 0.009 0.000 2.158 197 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 197 E C 1.600 178.301 176.600 0.168 0.000 0.982 197 E CA 1.057 57.545 56.400 0.146 0.000 0.823 197 E CB -0.201 29.683 29.700 0.307 0.000 0.766 197 E HN 0.483 nan 8.360 nan 0.000 0.468 198 Y N 0.617 120.824 120.300 -0.155 0.000 2.163 198 Y HA -0.096 4.454 4.550 -0.001 0.000 0.288 198 Y C 1.843 177.615 175.900 -0.212 0.000 1.136 198 Y CA 1.538 59.424 58.100 -0.356 0.000 1.147 198 Y CB -0.318 37.838 38.460 -0.507 0.000 0.987 198 Y HN 0.032 nan 8.280 nan 0.000 0.509 199 I N 0.174 120.519 120.570 -0.375 0.000 2.208 199 I HA -0.385 3.785 4.170 -0.001 0.000 0.245 199 I C 2.142 178.027 176.117 -0.387 0.000 1.097 199 I CA 1.608 62.513 61.300 -0.659 0.000 1.363 199 I CB -0.560 37.062 38.000 -0.630 0.000 1.051 199 I HN 0.298 nan 8.210 nan 0.000 0.413 200 N N 0.763 119.337 118.700 -0.209 0.000 2.289 200 N HA -0.173 4.566 4.740 -0.001 0.000 0.184 200 N C 1.863 177.311 175.510 -0.104 0.000 1.016 200 N CA 1.156 54.136 53.050 -0.116 0.000 0.872 200 N CB -0.135 38.332 38.487 -0.033 0.000 0.973 200 N HN 0.249 nan 8.380 nan 0.000 0.433 201 L N -0.333 120.815 121.223 -0.124 0.000 2.072 201 L HA -0.012 4.327 4.340 -0.001 0.000 0.205 201 L C 1.882 178.615 176.870 -0.230 0.000 1.079 201 L CA 1.388 56.119 54.840 -0.182 0.000 0.752 201 L CB -0.707 41.230 42.059 -0.204 0.000 0.906 201 L HN 0.083 nan 8.230 nan 0.000 0.436 202 W N 0.838 121.833 121.300 -0.507 0.000 2.355 202 W HA -0.148 4.511 4.660 -0.001 0.000 0.309 202 W C 2.614 178.974 176.519 -0.264 0.000 1.206 202 W CA 1.916 59.020 57.345 -0.403 0.000 1.284 202 W CB -0.377 28.828 29.460 -0.425 0.000 1.145 202 W HN 0.218 nan 8.180 nan 0.000 0.502 203 E N -0.750 119.435 120.200 -0.025 0.000 2.153 203 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 203 E C 2.066 178.631 176.600 -0.058 0.000 0.988 203 E CA 1.049 57.420 56.400 -0.049 0.000 0.811 203 E CB -0.327 29.321 29.700 -0.087 0.000 0.746 203 E HN 0.281 nan 8.360 nan 0.000 0.466 204 Q N 0.662 120.415 119.800 -0.080 0.000 2.212 204 Q HA -0.021 4.318 4.340 -0.001 0.000 0.199 204 Q C 0.160 176.105 176.000 -0.091 0.000 0.950 204 Q CA 0.898 56.656 55.803 -0.074 0.000 0.863 204 Q CB 0.474 29.171 28.738 -0.069 0.000 0.944 204 Q HN 0.053 nan 8.270 nan 0.000 0.465 205 K N 0.879 121.194 120.400 -0.141 0.000 2.753 205 K HA 0.292 4.611 4.320 -0.001 0.000 0.185 205 K C -1.047 175.429 176.600 -0.206 0.000 1.071 205 K CA -0.301 55.892 56.287 -0.157 0.000 0.999 205 K CB 1.297 33.682 32.500 -0.192 0.000 1.244 205 K HN -0.135 nan 8.250 nan 0.000 0.594 206 R N 2.365 122.779 120.500 -0.144 0.000 2.404 206 R HA 0.092 4.431 4.340 -0.001 0.000 0.315 206 R C -2.446 173.755 176.300 -0.165 0.000 1.032 206 R CA -1.267 54.740 56.100 -0.154 0.000 0.992 206 R CB 0.205 30.477 30.300 -0.047 0.000 0.959 206 R HN 0.166 nan 8.270 nan 0.000 0.428 207 P HA 0.072 nan 4.420 nan 0.000 0.275 207 P C -0.638 176.651 177.300 -0.019 0.000 1.227 207 P CA 0.004 63.001 63.100 -0.172 0.000 0.781 207 P CB 1.570 33.093 31.700 -0.296 0.000 0.906 208 A N 3.814 126.670 122.820 0.061 0.000 1.850 208 A HA 0.110 4.429 4.320 -0.001 0.000 0.212 208 A C 0.785 178.485 177.584 0.194 0.000 1.208 208 A CA 1.135 53.273 52.037 0.169 0.000 0.609 208 A CB -0.527 18.590 19.000 0.195 0.000 0.860 208 A HN 0.516 nan 8.150 nan 0.000 0.448 209 I N -0.783 119.854 120.570 0.112 0.000 2.406 209 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 209 I C -1.385 174.834 176.117 0.171 0.000 0.999 209 I CA -0.490 60.873 61.300 0.105 0.000 1.124 209 I CB 1.997 39.968 38.000 -0.049 0.000 1.289 209 I HN 0.258 nan 8.210 nan 0.000 0.441 210 F N 6.015 125.989 119.950 0.039 0.000 2.375 210 F HA 0.506 5.033 4.527 -0.001 0.000 0.361 210 F C 0.185 176.049 175.800 0.106 0.000 1.117 210 F CA -0.070 57.958 58.000 0.047 0.000 1.037 210 F CB 1.282 40.338 39.000 0.093 0.000 1.192 210 F HN 0.335 nan 8.300 nan 0.000 0.452 211 T N 2.970 117.343 114.554 -0.300 0.000 2.876 211 T HA 0.933 5.282 4.350 -0.001 0.000 0.277 211 T C -0.136 174.379 174.700 -0.309 0.000 0.997 211 T CA 0.114 62.115 62.100 -0.165 0.000 0.966 211 T CB 1.407 70.336 68.868 0.103 0.000 1.312 211 T HN 0.942 nan 8.240 nan 0.000 0.598 212 G N -0.524 108.261 108.800 -0.024 0.000 2.368 212 G HA2 0.290 4.250 3.960 -0.001 0.000 0.269 212 G HA3 0.290 4.250 3.960 -0.001 0.000 0.269 212 G C -2.245 172.809 174.900 0.256 0.000 1.291 212 G CA -0.652 44.477 45.100 0.048 0.000 0.903 212 G HN 0.628 nan 8.290 nan 0.000 0.483 213 W N 2.177 123.506 121.300 0.048 0.000 2.631 213 W HA 0.518 5.178 4.660 -0.001 0.000 0.321 213 W C 0.455 177.030 176.519 0.094 0.000 1.004 213 W CA 0.051 57.446 57.345 0.084 0.000 1.291 213 W CB 0.644 30.130 29.460 0.043 0.000 1.300 213 W HN 1.049 nan 8.180 nan 0.000 0.422 214 N N 3.894 122.579 118.700 -0.025 0.000 2.829 214 N HA -0.285 4.454 4.740 -0.001 0.000 0.250 214 N C 1.045 176.655 175.510 0.167 0.000 1.090 214 N CA 0.972 54.068 53.050 0.076 0.000 0.781 214 N CB -0.993 37.596 38.487 0.170 0.000 1.124 214 N HN 0.539 nan 8.380 nan 0.000 0.559 215 I N -2.608 118.038 120.570 0.126 0.000 2.493 215 I HA -0.114 4.055 4.170 -0.001 0.000 0.254 215 I C 2.015 178.218 176.117 0.144 0.000 1.160 215 I CA 1.347 62.736 61.300 0.148 0.000 1.445 215 I CB -0.300 37.745 38.000 0.075 0.000 1.086 215 I HN 0.234 nan 8.210 nan 0.000 0.433 216 E N 1.937 122.196 120.200 0.099 0.000 2.046 216 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 216 E C 2.335 178.988 176.600 0.087 0.000 0.982 216 E CA 1.234 57.681 56.400 0.080 0.000 0.800 216 E CB -0.205 29.504 29.700 0.016 0.000 0.756 216 E HN 0.570 nan 8.360 nan 0.000 0.449 217 G N -0.779 108.084 108.800 0.106 0.000 2.551 217 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.216 217 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.216 217 G C 0.967 176.023 174.900 0.259 0.000 1.137 217 G CA 0.292 45.480 45.100 0.148 0.000 0.798 217 G HN 0.316 nan 8.290 nan 0.000 0.536 218 F N 0.562 120.590 119.950 0.130 0.000 2.362 218 F HA 0.239 4.766 4.527 -0.001 0.000 0.264 218 F C 1.886 177.770 175.800 0.141 0.000 0.905 218 F CA 0.517 58.610 58.000 0.154 0.000 1.142 218 F CB -0.138 38.953 39.000 0.152 0.000 1.250 218 F HN 0.052 nan 8.300 nan 0.000 0.771 219 D N 0.894 121.352 120.400 0.097 0.000 2.120 219 D HA -0.214 4.426 4.640 -0.001 0.000 0.191 219 D C 2.322 178.587 176.300 -0.060 0.000 0.994 219 D CA 2.549 56.544 54.000 -0.008 0.000 0.838 219 D CB -0.845 40.066 40.800 0.186 0.000 0.976 219 D HN 0.148 nan 8.370 nan 0.000 0.447 220 V N 1.214 121.152 119.914 0.041 0.000 2.231 220 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 220 V C -0.722 175.243 176.094 -0.216 0.000 1.054 220 V CA 2.172 64.445 62.300 -0.045 0.000 1.015 220 V CB -1.399 30.473 31.823 0.081 0.000 0.638 220 V HN 0.189 nan 8.190 nan 0.000 0.444 221 P HA -0.192 nan 4.420 nan 0.000 0.215 221 P C 1.570 178.724 177.300 -0.245 0.000 1.153 221 P CA 1.586 64.632 63.100 -0.091 0.000 0.853 221 P CB -0.131 31.621 31.700 0.087 0.000 0.788 222 Y N 0.022 120.097 120.300 -0.376 0.000 2.145 222 Y HA -0.177 4.372 4.550 -0.001 0.000 0.286 222 Y C 2.181 177.876 175.900 -0.341 0.000 1.145 222 Y CA 1.411 59.267 58.100 -0.407 0.000 1.148 222 Y CB -0.929 37.123 38.460 -0.680 0.000 0.981 222 Y HN -0.187 nan 8.280 nan 0.000 0.507 223 I N -0.805 119.684 120.570 -0.135 0.000 2.118 223 I HA -0.402 3.767 4.170 -0.001 0.000 0.241 223 I C 2.254 178.167 176.117 -0.339 0.000 1.070 223 I CA 1.426 62.608 61.300 -0.196 0.000 1.327 223 I CB -0.457 37.396 38.000 -0.245 0.000 1.034 223 I HN 0.284 nan 8.210 nan 0.000 0.405 224 M N 0.159 119.423 119.600 -0.559 0.000 2.086 224 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 224 M C 2.008 178.029 176.300 -0.464 0.000 1.067 224 M CA 1.690 56.571 55.300 -0.698 0.000 1.116 224 M CB -1.651 30.125 32.600 -1.374 0.000 1.348 224 M HN 0.260 nan 8.290 nan 0.000 0.407 225 N N 0.137 118.583 118.700 -0.423 0.000 2.223 225 N HA -0.139 4.601 4.740 -0.001 0.000 0.185 225 N C 1.845 177.201 175.510 -0.257 0.000 1.016 225 N CA 1.029 53.915 53.050 -0.273 0.000 0.863 225 N CB -0.288 38.033 38.487 -0.277 0.000 0.983 225 N HN 0.359 nan 8.380 nan 0.000 0.429 226 R N 0.363 120.694 120.500 -0.282 0.000 2.080 226 R HA 0.101 4.441 4.340 -0.001 0.000 0.222 226 R C 1.949 178.186 176.300 -0.105 0.000 1.107 226 R CA 0.480 56.469 56.100 -0.185 0.000 0.980 226 R CB -0.279 29.952 30.300 -0.115 0.000 0.879 226 R HN -0.118 nan 8.270 nan 0.000 0.439 227 V N 1.803 121.662 119.914 -0.092 0.000 2.324 227 V HA -0.314 3.805 4.120 -0.001 0.000 0.250 227 V C 2.397 178.463 176.094 -0.047 0.000 1.060 227 V CA 2.204 64.481 62.300 -0.038 0.000 1.042 227 V CB -0.517 31.329 31.823 0.039 0.000 0.650 227 V HN 0.411 nan 8.190 nan 0.000 0.450 228 K N -0.431 119.927 120.400 -0.069 0.000 2.026 228 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 228 K C 2.204 178.776 176.600 -0.048 0.000 1.048 228 K CA 2.113 58.370 56.287 -0.050 0.000 0.929 228 K CB -0.195 32.276 32.500 -0.049 0.000 0.713 228 K HN 0.438 nan 8.250 nan 0.000 0.439 229 M N 0.368 119.928 119.600 -0.066 0.000 2.476 229 M HA -0.083 4.397 4.480 -0.001 0.000 0.262 229 M C 0.932 177.206 176.300 -0.043 0.000 1.079 229 M CA 0.978 56.242 55.300 -0.059 0.000 1.104 229 M CB 0.309 32.858 32.600 -0.085 0.000 1.409 229 M HN 0.142 nan 8.290 nan 0.000 0.467 230 I N -0.616 119.931 120.570 -0.039 0.000 3.565 230 I HA 0.002 4.172 4.170 -0.001 0.000 0.287 230 I C 1.312 177.416 176.117 -0.021 0.000 1.193 230 I CA 0.540 61.826 61.300 -0.024 0.000 1.402 230 I CB -0.204 37.786 38.000 -0.016 0.000 1.284 230 I HN 0.233 nan 8.210 nan 0.000 0.454 231 L N 0.619 121.826 121.223 -0.027 0.000 2.728 231 L HA 0.431 4.771 4.340 -0.001 0.000 0.238 231 L C 0.792 177.644 176.870 -0.030 0.000 1.143 231 L CA 0.203 55.026 54.840 -0.029 0.000 0.937 231 L CB -1.008 41.028 42.059 -0.039 0.000 1.225 231 L HN 0.327 nan 8.230 nan 0.000 0.507 232 G N 0.743 109.526 108.800 -0.028 0.000 2.755 232 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.686 232 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.686 232 G C 0.692 175.580 174.900 -0.021 0.000 1.427 232 G CA -0.045 45.041 45.100 -0.023 0.000 0.873 232 G HN 0.242 nan 8.290 nan 0.000 0.580 233 E N 0.171 120.363 120.200 -0.013 0.000 2.097 233 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 233 E C 2.592 179.187 176.600 -0.007 0.000 1.000 233 E CA 1.716 58.114 56.400 -0.003 0.000 0.804 233 E CB -0.096 29.606 29.700 0.002 0.000 0.740 233 E HN 0.562 nan 8.360 nan 0.000 0.454 234 R N -0.016 120.474 120.500 -0.016 0.000 2.127 234 R HA -0.098 4.242 4.340 -0.001 0.000 0.238 234 R C 2.077 178.352 176.300 -0.042 0.000 1.134 234 R CA 1.522 57.608 56.100 -0.024 0.000 0.975 234 R CB -0.042 30.243 30.300 -0.025 0.000 0.865 234 R HN 0.101 nan 8.270 nan 0.000 0.447 235 S N 0.718 116.388 115.700 -0.051 0.000 2.377 235 S HA -0.141 4.329 4.470 -0.001 0.000 0.223 235 S C 1.802 176.339 174.600 -0.104 0.000 1.030 235 S CA 1.344 59.489 58.200 -0.091 0.000 0.970 235 S CB -0.086 63.063 63.200 -0.085 0.000 0.830 235 S HN 0.466 nan 8.310 nan 0.000 0.473 236 M N 1.422 121.015 119.600 -0.013 0.000 2.279 236 M HA 0.022 4.501 4.480 -0.001 0.000 0.264 236 M C 1.514 177.895 176.300 0.134 0.000 1.062 236 M CA 1.569 56.936 55.300 0.113 0.000 1.099 236 M CB -0.385 32.240 32.600 0.042 0.000 1.394 236 M HN -0.060 nan 8.290 nan 0.000 0.426 237 K N 0.411 120.830 120.400 0.032 0.000 2.362 237 K HA 0.015 4.334 4.320 -0.001 0.000 0.200 237 K C 1.903 178.499 176.600 -0.006 0.000 1.046 237 K CA 0.905 57.209 56.287 0.029 0.000 0.952 237 K CB -0.069 32.438 32.500 0.010 0.000 0.753 237 K HN 0.464 nan 8.250 nan 0.000 0.466 238 R N -0.377 120.059 120.500 -0.106 0.000 2.285 238 R HA -0.070 4.270 4.340 -0.001 0.000 0.213 238 R C 1.450 177.607 176.300 -0.239 0.000 1.068 238 R CA 0.786 56.770 56.100 -0.195 0.000 1.004 238 R CB -0.159 29.964 30.300 -0.295 0.000 0.873 238 R HN 0.188 nan 8.270 nan 0.000 0.467 239 F N 0.683 120.516 119.950 -0.194 0.000 2.234 239 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 239 F C 1.635 177.426 175.800 -0.016 0.000 1.087 239 F CA 0.739 58.584 58.000 -0.258 0.000 1.340 239 F CB -0.098 38.553 39.000 -0.583 0.000 1.031 239 F HN -0.173 nan 8.300 nan 0.000 0.500 240 S N 1.810 117.600 115.700 0.149 0.000 2.513 240 S HA 0.190 4.659 4.470 -0.001 0.000 0.276 240 S C -1.421 173.230 174.600 0.084 0.000 1.254 240 S CA -1.631 56.648 58.200 0.131 0.000 1.053 240 S CB 0.951 64.210 63.200 0.098 0.000 0.958 240 S HN -0.118 nan 8.310 nan 0.000 0.491 241 P HA 0.067 nan 4.420 nan 0.000 0.234 241 P C 0.585 177.908 177.300 0.039 0.000 1.167 241 P CA 0.794 63.926 63.100 0.054 0.000 0.763 241 P CB -0.000 31.735 31.700 0.060 0.000 0.835 242 I N -1.944 118.653 120.570 0.045 0.000 4.147 242 I HA 0.231 4.400 4.170 -0.001 0.000 0.329 242 I C 1.247 177.381 176.117 0.029 0.000 1.424 242 I CA 0.229 61.549 61.300 0.034 0.000 1.127 242 I CB -0.125 37.898 38.000 0.038 0.000 1.128 242 I HN -0.038 nan 8.210 nan 0.000 0.417 243 G N 2.272 111.089 108.800 0.029 0.000 2.180 243 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.263 243 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.263 243 G C 0.343 175.261 174.900 0.030 0.000 0.989 243 G CA 0.070 45.182 45.100 0.022 0.000 0.692 243 G HN 0.411 nan 8.290 nan 0.000 0.526 244 R N -0.275 120.250 120.500 0.041 0.000 2.246 244 R HA 0.524 4.864 4.340 -0.001 0.000 0.332 244 R C -0.826 175.510 176.300 0.060 0.000 0.974 244 R CA -0.474 55.651 56.100 0.041 0.000 0.837 244 R CB 1.994 32.315 30.300 0.034 0.000 1.145 244 R HN 0.110 nan 8.270 nan 0.000 0.467 245 V N 3.632 123.586 119.914 0.067 0.000 2.524 245 V HA 0.372 4.491 4.120 -0.001 0.000 0.297 245 V C -0.426 175.736 176.094 0.114 0.000 1.035 245 V CA -0.810 61.553 62.300 0.105 0.000 0.867 245 V CB 2.078 33.966 31.823 0.107 0.000 1.004 245 V HN 0.630 nan 8.190 nan 0.000 0.426 246 K N 2.138 122.591 120.400 0.087 0.000 2.426 246 K HA 0.735 5.054 4.320 -0.001 0.000 0.251 246 K C -0.104 176.347 176.600 -0.250 0.000 0.941 246 K CA -0.393 55.873 56.287 -0.035 0.000 0.808 246 K CB 2.305 34.778 32.500 -0.045 0.000 1.265 246 K HN 0.839 nan 8.250 nan 0.000 0.432 247 S N 1.688 117.101 115.700 -0.478 0.000 2.646 247 S HA 0.560 5.029 4.470 -0.001 0.000 0.276 247 S C -0.809 173.561 174.600 -0.382 0.000 1.222 247 S CA -0.731 56.992 58.200 -0.794 0.000 1.014 247 S CB 1.170 63.864 63.200 -0.844 0.000 0.991 247 S HN 0.504 nan 8.310 nan 0.000 0.533 248 K N 0.766 120.971 120.400 -0.326 0.000 2.615 248 K HA 0.378 4.698 4.320 -0.001 0.000 0.249 248 K C -1.909 174.605 176.600 -0.144 0.000 0.977 248 K CA -0.522 55.657 56.287 -0.181 0.000 0.833 248 K CB 1.645 34.063 32.500 -0.137 0.000 1.208 248 K HN 0.431 nan 8.250 nan 0.000 0.443 249 L N 5.609 126.769 121.223 -0.105 0.000 2.315 249 L HA 0.338 4.678 4.340 -0.001 0.000 0.278 249 L C -0.723 176.121 176.870 -0.044 0.000 1.088 249 L CA -0.138 54.660 54.840 -0.070 0.000 0.899 249 L CB -0.222 41.803 42.059 -0.057 0.000 1.277 249 L HN 0.569 nan 8.230 nan 0.000 0.431 250 L N 3.516 124.714 121.223 -0.042 0.000 2.744 250 L HA 0.576 4.915 4.340 -0.001 0.000 0.218 250 L C 0.308 177.183 176.870 0.008 0.000 1.190 250 L CA -0.698 54.128 54.840 -0.022 0.000 0.869 250 L CB 0.520 42.553 42.059 -0.044 0.000 1.652 250 L HN 0.638 nan 8.230 nan 0.000 0.519 251 Q N -1.206 118.617 119.800 0.040 0.000 2.725 251 Q HA 0.246 4.586 4.340 -0.001 0.000 0.340 251 Q C -0.709 175.344 176.000 0.089 0.000 0.715 251 Q CA -0.526 55.315 55.803 0.063 0.000 0.951 251 Q CB 1.881 30.640 28.738 0.036 0.000 1.256 251 Q HN 0.759 nan 8.270 nan 0.000 0.495 252 N N -0.852 117.883 118.700 0.059 0.000 1.461 252 N HA -0.253 4.487 4.740 -0.001 0.000 0.168 252 N C 0.872 176.403 175.510 0.034 0.000 0.819 252 N CA 1.592 54.665 53.050 0.039 0.000 1.102 252 N CB -1.050 37.454 38.487 0.028 0.000 1.378 252 N HN 0.647 nan 8.380 nan 0.000 0.466 253 M N -0.812 118.789 119.600 0.002 0.000 2.549 253 M HA -0.077 4.403 4.480 -0.001 0.000 0.260 253 M C 0.825 177.085 176.300 -0.067 0.000 1.076 253 M CA 1.127 56.393 55.300 -0.057 0.000 1.090 253 M CB 0.027 32.555 32.600 -0.121 0.000 1.418 253 M HN 0.395 nan 8.290 nan 0.000 0.486 254 Y N -0.144 120.148 120.300 -0.013 0.000 2.458 254 Y HA 0.337 4.887 4.550 -0.001 0.000 0.254 254 Y C 1.275 177.179 175.900 0.005 0.000 1.120 254 Y CA 0.137 58.232 58.100 -0.008 0.000 1.282 254 Y CB 0.071 38.523 38.460 -0.014 0.000 1.109 254 Y HN 0.236 nan 8.280 nan 0.000 0.526 255 G N -0.038 108.860 108.800 0.164 0.000 2.733 255 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 255 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 255 G C -0.041 174.910 174.900 0.084 0.000 1.373 255 G CA -0.153 45.010 45.100 0.105 0.000 0.838 255 G HN 0.243 nan 8.290 nan 0.000 0.588 256 S N -0.044 115.692 115.700 0.059 0.000 3.944 256 S HA 0.331 4.800 4.470 -0.001 0.000 0.215 256 S C 0.922 175.548 174.600 0.043 0.000 1.220 256 S CA 0.806 59.030 58.200 0.040 0.000 0.950 256 S CB -0.966 62.253 63.200 0.033 0.000 1.615 256 S HN 0.847 nan 8.310 nan 0.000 0.466 257 K N 2.090 122.513 120.400 0.039 0.000 2.240 257 K HA 0.432 4.752 4.320 -0.001 0.000 0.271 257 K C -0.242 176.355 176.600 -0.005 0.000 1.018 257 K CA -0.804 55.505 56.287 0.037 0.000 0.874 257 K CB 1.343 33.868 32.500 0.041 0.000 1.098 257 K HN 0.370 nan 8.250 nan 0.000 0.458 258 E N 4.885 125.085 120.200 0.001 0.000 2.338 258 E HA 0.225 4.575 4.350 -0.001 0.000 0.272 258 E C -0.476 176.106 176.600 -0.031 0.000 1.029 258 E CA -0.737 55.631 56.400 -0.053 0.000 0.872 258 E CB 0.600 30.271 29.700 -0.048 0.000 1.015 258 E HN 0.723 nan 8.360 nan 0.000 0.417 259 I N 0.538 121.049 120.570 -0.099 0.000 2.934 259 I HA 0.518 4.687 4.170 -0.001 0.000 0.306 259 I C -1.388 174.663 176.117 -0.111 0.000 1.110 259 I CA -1.143 60.140 61.300 -0.027 0.000 1.019 259 I CB 1.497 39.466 38.000 -0.052 0.000 1.227 259 I HN 0.459 nan 8.210 nan 0.000 0.434 260 Y N 1.007 121.283 120.300 -0.040 0.000 2.598 260 Y HA 0.648 5.197 4.550 -0.001 0.000 0.340 260 Y C -0.145 175.743 175.900 -0.019 0.000 1.038 260 Y CA -0.527 57.547 58.100 -0.044 0.000 1.100 260 Y CB 2.543 40.956 38.460 -0.078 0.000 1.281 260 Y HN 0.569 nan 8.280 nan 0.000 0.488 261 S N 2.096 117.882 115.700 0.143 0.000 2.532 261 S HA 0.550 5.019 4.470 -0.001 0.000 0.299 261 S C -1.376 173.297 174.600 0.122 0.000 1.105 261 S CA -0.464 57.799 58.200 0.105 0.000 1.018 261 S CB 0.954 64.183 63.200 0.049 0.000 1.021 261 S HN 0.352 nan 8.310 nan 0.000 0.483 262 I N 3.260 123.905 120.570 0.125 0.000 2.460 262 I HA 0.242 4.412 4.170 -0.001 0.000 0.277 262 I C -0.765 175.430 176.117 0.131 0.000 1.057 262 I CA -0.564 60.810 61.300 0.124 0.000 1.179 262 I CB 0.784 38.871 38.000 0.146 0.000 1.329 262 I HN 0.424 nan 8.210 nan 0.000 0.478 263 D N 5.115 125.575 120.400 0.100 0.000 2.450 263 D HA 0.416 5.056 4.640 -0.001 0.000 0.247 263 D C 1.261 177.619 176.300 0.097 0.000 1.162 263 D CA 1.109 55.160 54.000 0.086 0.000 0.879 263 D CB 0.956 41.792 40.800 0.060 0.000 1.163 263 D HN 0.826 nan 8.370 nan 0.000 0.472 264 G N 0.714 109.573 108.800 0.098 0.000 2.284 264 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.201 264 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.201 264 G C -0.091 174.889 174.900 0.134 0.000 0.998 264 G CA -0.075 45.086 45.100 0.102 0.000 0.651 264 G HN 0.525 nan 8.290 nan 0.000 0.489 265 V N 1.688 121.701 119.914 0.165 0.000 2.686 265 V HA 0.641 4.760 4.120 -0.001 0.000 0.306 265 V C -0.032 176.196 176.094 0.224 0.000 1.065 265 V CA -0.426 61.995 62.300 0.202 0.000 0.894 265 V CB 1.943 33.903 31.823 0.229 0.000 1.004 265 V HN 0.378 nan 8.190 nan 0.000 0.424 266 S N 5.654 121.516 115.700 0.269 0.000 2.416 266 S HA 0.538 5.008 4.470 -0.001 0.000 0.287 266 S C -0.118 174.637 174.600 0.258 0.000 1.139 266 S CA -0.286 58.077 58.200 0.273 0.000 1.058 266 S CB 0.265 63.706 63.200 0.402 0.000 0.967 266 S HN 0.541 nan 8.310 nan 0.000 0.495 267 I N 4.324 125.038 120.570 0.240 0.000 2.308 267 I HA 0.200 4.370 4.170 -0.001 0.000 0.293 267 I C -0.532 175.680 176.117 0.159 0.000 1.078 267 I CA -0.093 61.362 61.300 0.259 0.000 1.292 267 I CB 0.291 38.455 38.000 0.274 0.000 1.423 267 I HN 0.405 nan 8.210 nan 0.000 0.493 268 L N 6.211 127.508 121.223 0.124 0.000 2.337 268 L HA 0.299 4.638 4.340 -0.001 0.000 0.269 268 L C 0.065 176.952 176.870 0.029 0.000 1.018 268 L CA -0.591 54.285 54.840 0.060 0.000 0.876 268 L CB 0.911 42.995 42.059 0.041 0.000 1.236 268 L HN 0.503 nan 8.230 nan 0.000 0.436 269 D N 1.357 121.758 120.400 0.002 0.000 2.472 269 D HA -0.137 4.503 4.640 -0.001 0.000 0.248 269 D C 0.742 176.999 176.300 -0.071 0.000 1.174 269 D CA 0.476 54.458 54.000 -0.031 0.000 0.883 269 D CB 0.777 41.533 40.800 -0.074 0.000 1.149 269 D HN 0.357 nan 8.370 nan 0.000 0.488 270 Y N 3.640 123.896 120.300 -0.073 0.000 2.333 270 Y HA -0.205 4.344 4.550 -0.001 0.000 0.290 270 Y C 2.001 177.716 175.900 -0.308 0.000 1.144 270 Y CA 0.859 58.955 58.100 -0.008 0.000 1.228 270 Y CB 0.074 38.664 38.460 0.218 0.000 0.985 270 Y HN 0.482 nan 8.280 nan 0.000 0.542 271 L N 0.070 120.864 121.223 -0.716 0.000 2.046 271 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 271 L C 1.847 178.488 176.870 -0.383 0.000 1.077 271 L CA 2.038 56.252 54.840 -1.044 0.000 0.747 271 L CB -0.836 40.593 42.059 -1.049 0.000 0.896 271 L HN 0.122 nan 8.230 nan 0.000 0.432 272 D N -0.631 119.606 120.400 -0.272 0.000 2.097 272 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 272 D C 2.226 178.410 176.300 -0.193 0.000 0.984 272 D CA 1.397 55.279 54.000 -0.197 0.000 0.826 272 D CB -0.095 40.618 40.800 -0.146 0.000 0.973 272 D HN 0.268 nan 8.370 nan 0.000 0.460 273 L N 0.083 121.205 121.223 -0.169 0.000 2.079 273 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 273 L C 2.351 179.195 176.870 -0.044 0.000 1.081 273 L CA 1.235 56.007 54.840 -0.114 0.000 0.752 273 L CB -0.969 40.962 42.059 -0.213 0.000 0.896 273 L HN 0.106 nan 8.230 nan 0.000 0.433 274 Y N 0.243 120.563 120.300 0.033 0.000 2.200 274 Y HA -0.215 4.334 4.550 -0.001 0.000 0.290 274 Y C 2.538 178.514 175.900 0.127 0.000 1.137 274 Y CA 1.581 59.884 58.100 0.339 0.000 1.163 274 Y CB -0.006 38.782 38.460 0.547 0.000 0.988 274 Y HN 0.041 nan 8.280 nan 0.000 0.518 275 K N 0.005 120.394 120.400 -0.018 0.000 2.097 275 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 275 K C 1.962 178.383 176.600 -0.299 0.000 1.049 275 K CA 1.707 57.843 56.287 -0.253 0.000 0.933 275 K CB -0.044 32.232 32.500 -0.374 0.000 0.717 275 K HN 0.274 nan 8.250 nan 0.000 0.442 276 K N -0.918 119.242 120.400 -0.400 0.000 2.262 276 K HA 0.008 4.328 4.320 -0.001 0.000 0.200 276 K C 1.178 177.336 176.600 -0.736 0.000 1.049 276 K CA 0.788 56.705 56.287 -0.617 0.000 0.979 276 K CB 0.285 32.243 32.500 -0.904 0.000 0.773 276 K HN 0.057 nan 8.250 nan 0.000 0.474 277 F N -0.808 118.891 119.950 -0.419 0.000 2.752 277 F HA 0.288 4.814 4.527 -0.001 0.000 0.310 277 F C 1.924 177.513 175.800 -0.351 0.000 1.097 277 F CA -0.268 57.375 58.000 -0.594 0.000 1.238 277 F CB -0.074 38.126 39.000 -1.333 0.000 1.061 277 F HN -0.132 nan 8.300 nan 0.000 0.591 278 A N -0.370 122.423 122.820 -0.045 0.000 1.897 278 A HA -0.034 4.285 4.320 -0.001 0.000 0.215 278 A C 0.841 178.542 177.584 0.194 0.000 1.181 278 A CA 0.784 52.883 52.037 0.102 0.000 0.620 278 A CB -0.831 17.735 19.000 -0.723 0.000 0.821 278 A HN 0.306 nan 8.150 nan 0.000 0.443 279 F N 0.229 120.127 119.950 -0.086 0.000 2.950 279 F HA -0.178 4.349 4.527 -0.001 0.000 0.334 279 F C 0.239 176.057 175.800 0.030 0.000 0.979 279 F CA 0.686 58.677 58.000 -0.016 0.000 1.140 279 F CB -1.604 37.404 39.000 0.014 0.000 1.281 279 F HN 0.490 nan 8.300 nan 0.000 0.734 280 T N -1.244 113.321 114.554 0.019 0.000 2.886 280 T HA 0.528 4.878 4.350 -0.001 0.000 0.292 280 T C -0.501 174.226 174.700 0.046 0.000 1.012 280 T CA -0.812 61.315 62.100 0.045 0.000 0.982 280 T CB 1.913 70.838 68.868 0.094 0.000 1.018 280 T HN 0.346 nan 8.240 nan 0.000 0.451 281 N N 2.977 121.658 118.700 -0.032 0.000 2.437 281 N HA 0.459 5.199 4.740 -0.001 0.000 0.243 281 N C -1.083 174.351 175.510 -0.127 0.000 1.041 281 N CA -0.598 52.436 53.050 -0.027 0.000 0.940 281 N CB 0.011 38.468 38.487 -0.050 0.000 1.133 281 N HN 0.663 nan 8.380 nan 0.000 0.506 282 L N 4.569 125.632 121.223 -0.267 0.000 2.362 282 L HA 0.563 4.902 4.340 -0.001 0.000 0.271 282 L C -1.146 175.529 176.870 -0.326 0.000 1.002 282 L CA -1.749 52.831 54.840 -0.432 0.000 0.818 282 L CB 2.383 43.988 42.059 -0.758 0.000 1.298 282 L HN 0.493 nan 8.230 nan 0.000 0.420 283 P HA -0.037 nan 4.420 nan 0.000 0.237 283 P C 0.090 177.334 177.300 -0.093 0.000 1.178 283 P CA 0.552 63.589 63.100 -0.105 0.000 0.766 283 P CB 0.602 32.256 31.700 -0.076 0.000 0.876 284 S N -1.095 114.489 115.700 -0.195 0.000 2.543 284 S HA 0.452 4.922 4.470 -0.001 0.000 0.273 284 S C -0.920 173.533 174.600 -0.245 0.000 1.152 284 S CA -0.591 57.549 58.200 -0.101 0.000 0.910 284 S CB 0.344 63.506 63.200 -0.063 0.000 1.105 284 S HN -0.172 nan 8.310 nan 0.000 0.465 285 F N 2.919 122.933 119.950 0.107 0.000 2.684 285 F HA 0.294 4.821 4.527 -0.001 0.000 0.298 285 F C 1.455 177.459 175.800 0.341 0.000 1.120 285 F CA -0.190 57.941 58.000 0.218 0.000 1.332 285 F CB 0.422 39.562 39.000 0.233 0.000 0.986 285 F HN 0.633 nan 8.300 nan 0.000 0.524 286 S N -0.099 115.751 115.700 0.250 0.000 2.576 286 S HA 0.013 4.483 4.470 -0.001 0.000 0.272 286 S C 1.381 175.930 174.600 -0.084 0.000 1.352 286 S CA -0.659 57.647 58.200 0.177 0.000 1.021 286 S CB 0.959 64.175 63.200 0.028 0.000 0.887 286 S HN 0.285 nan 8.310 nan 0.000 0.542 287 L N 1.351 122.346 121.223 -0.381 0.000 2.043 287 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 287 L C 2.322 178.854 176.870 -0.564 0.000 1.075 287 L CA 2.098 56.385 54.840 -0.921 0.000 0.752 287 L CB -1.436 40.204 42.059 -0.698 0.000 0.891 287 L HN 0.879 nan 8.230 nan 0.000 0.432 288 E N -0.584 119.415 120.200 -0.335 0.000 2.038 288 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 288 E C 2.228 178.699 176.600 -0.215 0.000 1.000 288 E CA 1.772 58.022 56.400 -0.250 0.000 0.803 288 E CB -0.425 29.163 29.700 -0.187 0.000 0.750 288 E HN 0.556 nan 8.360 nan 0.000 0.448 289 S N 0.119 115.708 115.700 -0.186 0.000 2.359 289 S HA -0.167 4.303 4.470 -0.001 0.000 0.224 289 S C 2.221 176.719 174.600 -0.171 0.000 1.035 289 S CA 1.347 59.453 58.200 -0.156 0.000 1.018 289 S CB -0.555 62.548 63.200 -0.162 0.000 0.876 289 S HN 0.048 nan 8.310 nan 0.000 0.448 290 V N 2.352 122.107 119.914 -0.264 0.000 2.295 290 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 290 V C 2.808 178.747 176.094 -0.259 0.000 1.049 290 V CA 1.667 63.779 62.300 -0.313 0.000 1.024 290 V CB -1.415 30.087 31.823 -0.536 0.000 0.648 290 V HN 0.565 nan 8.190 nan 0.000 0.447 291 A N -0.139 122.469 122.820 -0.353 0.000 1.883 291 A HA -0.334 3.985 4.320 -0.001 0.000 0.217 291 A C 2.219 179.711 177.584 -0.153 0.000 1.186 291 A CA 2.414 54.285 52.037 -0.275 0.000 0.624 291 A CB -0.628 18.183 19.000 -0.316 0.000 0.822 291 A HN 0.597 nan 8.150 nan 0.000 0.444 292 Q N -0.683 119.040 119.800 -0.128 0.000 2.002 292 Q HA -0.270 4.069 4.340 -0.001 0.000 0.204 292 Q C 2.073 178.051 176.000 -0.036 0.000 0.988 292 Q CA 2.344 58.100 55.803 -0.078 0.000 0.843 292 Q CB -0.633 28.065 28.738 -0.066 0.000 0.908 292 Q HN 0.789 nan 8.270 nan 0.000 0.420 293 H N -0.585 118.430 119.070 -0.093 0.000 2.426 293 H HA -0.130 4.425 4.556 -0.001 0.000 0.298 293 H C 1.316 176.636 175.328 -0.014 0.000 1.107 293 H CA 1.831 57.852 56.048 -0.046 0.000 1.298 293 H CB 0.483 30.225 29.762 -0.033 0.000 1.377 293 H HN 0.398 nan 8.280 nan 0.000 0.519 294 E N -0.551 119.664 120.200 0.025 0.000 2.079 294 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 294 E C 2.351 178.917 176.600 -0.058 0.000 0.961 294 E CA 1.446 57.851 56.400 0.008 0.000 0.823 294 E CB -0.352 29.390 29.700 0.070 0.000 0.789 294 E HN 0.606 nan 8.360 nan 0.000 0.459 295 T N -1.419 113.091 114.554 -0.074 0.000 3.067 295 T HA 0.078 4.427 4.350 -0.001 0.000 0.257 295 T C 0.747 175.401 174.700 -0.076 0.000 1.105 295 T CA 0.688 62.742 62.100 -0.078 0.000 1.104 295 T CB 0.190 69.002 68.868 -0.092 0.000 0.925 295 T HN -0.053 nan 8.240 nan 0.000 0.498 296 K N -0.750 119.600 120.400 -0.083 0.000 3.553 296 K HA -0.085 4.235 4.320 -0.001 0.000 0.303 296 K C -0.247 176.315 176.600 -0.063 0.000 1.327 296 K CA 1.099 57.341 56.287 -0.075 0.000 0.983 296 K CB -1.200 31.258 32.500 -0.071 0.000 1.275 296 K HN 0.344 nan 8.250 nan 0.000 0.453 297 K N -0.052 120.308 120.400 -0.067 0.000 2.221 297 K HA 0.792 5.112 4.320 -0.001 0.000 0.243 297 K C 0.575 177.134 176.600 -0.069 0.000 0.968 297 K CA -0.159 56.092 56.287 -0.060 0.000 0.846 297 K CB 1.919 34.384 32.500 -0.059 0.000 1.141 297 K HN 0.174 nan 8.250 nan 0.000 0.434 298 G N 0.481 109.246 108.800 -0.057 0.000 2.798 298 G HA2 0.490 4.450 3.960 -0.001 0.000 0.286 298 G HA3 0.490 4.450 3.960 -0.001 0.000 0.286 298 G C -1.090 173.785 174.900 -0.042 0.000 1.389 298 G CA -0.620 44.441 45.100 -0.064 0.000 0.894 298 G HN 0.284 nan 8.290 nan 0.000 0.488 299 K N -0.296 120.075 120.400 -0.050 0.000 2.087 299 K HA 0.444 4.763 4.320 -0.001 0.000 0.255 299 K C -0.131 176.506 176.600 0.063 0.000 0.988 299 K CA -0.483 55.810 56.287 0.010 0.000 0.915 299 K CB 1.674 34.112 32.500 -0.103 0.000 1.043 299 K HN 0.222 nan 8.250 nan 0.000 0.457 300 L N 3.023 124.350 121.223 0.174 0.000 2.426 300 L HA 0.170 4.510 4.340 -0.001 0.000 0.271 300 L C -1.924 175.070 176.870 0.207 0.000 1.169 300 L CA -1.815 53.120 54.840 0.159 0.000 0.836 300 L CB 0.227 42.380 42.059 0.157 0.000 1.112 300 L HN 0.354 nan 8.230 nan 0.000 0.465 301 P HA 0.031 nan 4.420 nan 0.000 0.271 301 P C -1.543 175.920 177.300 0.271 0.000 1.233 301 P CA 0.038 63.225 63.100 0.145 0.000 0.789 301 P CB 0.323 32.069 31.700 0.077 0.000 0.951 302 Y N 0.696 121.055 120.300 0.098 0.000 2.322 302 Y HA 0.217 4.767 4.550 -0.001 0.000 0.324 302 Y C -0.838 175.102 175.900 0.067 0.000 1.027 302 Y CA -1.041 57.128 58.100 0.114 0.000 1.179 302 Y CB 0.990 39.566 38.460 0.193 0.000 1.136 302 Y HN 0.268 nan 8.280 nan 0.000 0.449 303 D N 4.600 124.744 120.400 -0.427 0.000 2.402 303 D HA 0.494 5.134 4.640 -0.001 0.000 0.235 303 D C -0.052 175.853 176.300 -0.659 0.000 1.226 303 D CA 0.918 54.691 54.000 -0.378 0.000 0.918 303 D CB 0.252 40.924 40.800 -0.214 0.000 1.043 303 D HN 0.964 nan 8.370 nan 0.000 0.506 304 G N 3.434 111.916 108.800 -0.529 0.000 2.350 304 G HA2 0.087 4.046 3.960 -0.001 0.000 0.305 304 G HA3 0.087 4.046 3.960 -0.001 0.000 0.305 304 G C -3.127 171.752 174.900 -0.035 0.000 1.479 304 G CA -1.028 43.850 45.100 -0.370 0.000 0.949 304 G HN 0.177 nan 8.290 nan 0.000 0.651 305 P HA 0.275 nan 4.420 nan 0.000 0.269 305 P C 1.072 178.526 177.300 0.256 0.000 1.263 305 P CA -0.405 62.782 63.100 0.145 0.000 0.813 305 P CB 0.309 32.066 31.700 0.096 0.000 0.868 306 I N 2.285 123.005 120.570 0.250 0.000 2.361 306 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 306 I C 1.960 178.154 176.117 0.129 0.000 1.133 306 I CA 1.256 62.689 61.300 0.221 0.000 1.413 306 I CB -1.107 36.986 38.000 0.156 0.000 1.073 306 I HN 0.334 nan 8.210 nan 0.000 0.424 307 N N 0.987 119.741 118.700 0.091 0.000 2.609 307 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 307 N C 1.043 176.566 175.510 0.021 0.000 1.157 307 N CA 0.822 53.897 53.050 0.042 0.000 0.918 307 N CB -0.161 38.342 38.487 0.027 0.000 0.978 307 N HN 0.406 nan 8.380 nan 0.000 0.448 308 K N -0.120 120.315 120.400 0.059 0.000 2.483 308 K HA 0.160 4.479 4.320 -0.001 0.000 0.206 308 K C 1.261 177.878 176.600 0.028 0.000 1.086 308 K CA -0.347 55.965 56.287 0.042 0.000 1.052 308 K CB 0.203 32.750 32.500 0.078 0.000 0.904 308 K HN 0.041 nan 8.250 nan 0.000 0.557 309 L N 1.854 123.094 121.223 0.028 0.000 2.197 309 L HA -0.159 4.181 4.340 -0.001 0.000 0.215 309 L C 2.303 179.083 176.870 -0.150 0.000 1.095 309 L CA 1.826 56.643 54.840 -0.039 0.000 0.764 309 L CB -0.223 41.832 42.059 -0.007 0.000 0.897 309 L HN 0.106 nan 8.230 nan 0.000 0.436 310 R N -0.818 119.451 120.500 -0.386 0.000 2.090 310 R HA -0.153 4.187 4.340 -0.001 0.000 0.228 310 R C 2.310 178.538 176.300 -0.120 0.000 1.110 310 R CA 1.371 57.177 56.100 -0.491 0.000 0.973 310 R CB -0.208 29.593 30.300 -0.831 0.000 0.869 310 R HN 0.599 nan 8.270 nan 0.000 0.440 311 E N -0.154 120.004 120.200 -0.071 0.000 2.046 311 E HA -0.149 4.201 4.350 -0.001 0.000 0.190 311 E C 1.562 178.182 176.600 0.034 0.000 0.982 311 E CA 1.818 58.222 56.400 0.005 0.000 0.800 311 E CB 0.030 29.748 29.700 0.031 0.000 0.756 311 E HN 0.446 nan 8.360 nan 0.000 0.449 312 T N -1.970 112.616 114.554 0.055 0.000 2.937 312 T HA -0.035 4.314 4.350 -0.001 0.000 0.260 312 T C 1.174 175.938 174.700 0.106 0.000 1.051 312 T CA 0.919 63.079 62.100 0.101 0.000 1.141 312 T CB -0.092 68.883 68.868 0.179 0.000 0.879 312 T HN 0.119 nan 8.240 nan 0.000 0.459 313 N N 0.425 119.168 118.700 0.071 0.000 2.785 313 N HA 0.047 4.787 4.740 -0.001 0.000 0.224 313 N C 0.524 176.074 175.510 0.067 0.000 1.448 313 N CA -0.287 52.800 53.050 0.062 0.000 0.748 313 N CB 0.359 38.876 38.487 0.051 0.000 1.385 313 N HN 0.297 nan 8.380 nan 0.000 0.538 314 H N 0.969 120.038 119.070 -0.001 0.000 2.518 314 H HA -0.149 4.407 4.556 -0.001 0.000 0.292 314 H C 1.551 176.978 175.328 0.165 0.000 1.068 314 H CA 1.878 57.960 56.048 0.057 0.000 1.275 314 H CB 0.625 30.412 29.762 0.041 0.000 1.375 314 H HN 0.605 nan 8.280 nan 0.000 0.563 315 Q N 1.093 121.051 119.800 0.263 0.000 2.046 315 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 315 Q C 2.549 178.626 176.000 0.128 0.000 0.975 315 Q CA 1.809 57.762 55.803 0.250 0.000 0.836 315 Q CB -0.199 28.609 28.738 0.117 0.000 0.896 315 Q HN 0.271 nan 8.270 nan 0.000 0.428 316 R N -1.072 119.399 120.500 -0.048 0.000 2.092 316 R HA -0.119 4.221 4.340 -0.001 0.000 0.231 316 R C 2.021 178.109 176.300 -0.352 0.000 1.119 316 R CA 1.345 57.257 56.100 -0.313 0.000 0.970 316 R CB -0.847 29.173 30.300 -0.466 0.000 0.864 316 R HN 0.463 nan 8.270 nan 0.000 0.440 317 Y N 0.074 120.201 120.300 -0.288 0.000 2.114 317 Y HA -0.232 4.317 4.550 -0.001 0.000 0.282 317 Y C 1.635 177.420 175.900 -0.193 0.000 1.165 317 Y CA 1.923 59.908 58.100 -0.192 0.000 1.148 317 Y CB -0.232 38.123 38.460 -0.175 0.000 0.972 317 Y HN 0.054 nan 8.280 nan 0.000 0.504 318 I N -0.727 119.734 120.570 -0.182 0.000 2.439 318 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 318 I C 2.506 178.400 176.117 -0.372 0.000 1.139 318 I CA 1.386 62.471 61.300 -0.358 0.000 1.438 318 I CB -0.851 36.836 38.000 -0.522 0.000 1.085 318 I HN 0.084 nan 8.210 nan 0.000 0.427 319 S N -0.700 114.874 115.700 -0.209 0.000 2.383 319 S HA -0.151 4.318 4.470 -0.001 0.000 0.227 319 S C 1.988 176.539 174.600 -0.080 0.000 1.026 319 S CA 0.883 59.016 58.200 -0.112 0.000 0.981 319 S CB -0.337 62.872 63.200 0.015 0.000 0.818 319 S HN 0.314 nan 8.310 nan 0.000 0.472 320 Y N 2.395 122.603 120.300 -0.153 0.000 2.145 320 Y HA -0.104 4.445 4.550 -0.001 0.000 0.286 320 Y C 2.474 178.253 175.900 -0.202 0.000 1.145 320 Y CA 0.636 58.635 58.100 -0.168 0.000 1.148 320 Y CB -1.201 37.148 38.460 -0.186 0.000 0.981 320 Y HN 0.245 nan 8.280 nan 0.000 0.507 321 N N 0.781 119.426 118.700 -0.092 0.000 2.069 321 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 321 N C 1.738 177.190 175.510 -0.096 0.000 1.031 321 N CA 1.793 54.752 53.050 -0.152 0.000 0.852 321 N CB -0.517 37.822 38.487 -0.247 0.000 1.018 321 N HN 0.514 nan 8.380 nan 0.000 0.423 322 I N -2.062 118.426 120.570 -0.136 0.000 2.928 322 I HA 0.054 4.224 4.170 -0.001 0.000 0.266 322 I C 1.634 177.671 176.117 -0.134 0.000 1.234 322 I CA 0.741 61.967 61.300 -0.124 0.000 1.483 322 I CB -0.096 37.746 38.000 -0.263 0.000 1.097 322 I HN 0.087 nan 8.210 nan 0.000 0.455 323 I N 1.449 121.956 120.570 -0.104 0.000 2.286 323 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 323 I C 2.030 178.092 176.117 -0.092 0.000 1.104 323 I CA 1.251 62.496 61.300 -0.093 0.000 1.397 323 I CB -0.514 37.468 38.000 -0.029 0.000 1.072 323 I HN 0.243 nan 8.210 nan 0.000 0.417 324 D N 0.638 120.986 120.400 -0.087 0.000 2.104 324 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 324 D C 2.332 178.591 176.300 -0.069 0.000 0.994 324 D CA 1.233 55.168 54.000 -0.108 0.000 0.830 324 D CB -0.398 40.340 40.800 -0.104 0.000 0.959 324 D HN 0.108 nan 8.370 nan 0.000 0.452 325 V N 1.188 121.105 119.914 0.004 0.000 2.392 325 V HA -0.175 3.944 4.120 -0.001 0.000 0.249 325 V C 2.375 178.511 176.094 0.069 0.000 1.059 325 V CA 1.488 63.834 62.300 0.076 0.000 1.051 325 V CB -0.351 31.600 31.823 0.214 0.000 0.658 325 V HN 0.205 nan 8.190 nan 0.000 0.455 326 E N 0.034 120.286 120.200 0.087 0.000 2.285 326 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 326 E C 2.348 178.889 176.600 -0.097 0.000 0.997 326 E CA 0.942 57.373 56.400 0.052 0.000 0.845 326 E CB 0.061 29.755 29.700 -0.011 0.000 0.782 326 E HN 0.595 nan 8.360 nan 0.000 0.491 327 S N 0.031 115.654 115.700 -0.130 0.000 2.382 327 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 327 S C 2.086 176.539 174.600 -0.245 0.000 1.027 327 S CA 1.110 59.193 58.200 -0.194 0.000 0.991 327 S CB -0.139 62.917 63.200 -0.240 0.000 0.823 327 S HN 0.127 nan 8.310 nan 0.000 0.469 328 V N 1.970 121.743 119.914 -0.235 0.000 2.295 328 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 328 V C 2.604 178.474 176.094 -0.374 0.000 1.049 328 V CA 1.475 63.592 62.300 -0.305 0.000 1.024 328 V CB -0.607 31.109 31.823 -0.177 0.000 0.648 328 V HN 0.423 nan 8.190 nan 0.000 0.447 329 Q N -0.209 119.418 119.800 -0.289 0.000 2.170 329 Q HA -0.113 4.227 4.340 -0.001 0.000 0.203 329 Q C 2.408 178.277 176.000 -0.217 0.000 0.976 329 Q CA 1.787 57.423 55.803 -0.277 0.000 0.858 329 Q CB -0.638 27.865 28.738 -0.393 0.000 0.907 329 Q HN 0.664 nan 8.270 nan 0.000 0.433 330 A N 0.865 123.568 122.820 -0.197 0.000 1.873 330 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 330 A C 2.192 179.686 177.584 -0.151 0.000 1.186 330 A CA 1.023 52.971 52.037 -0.149 0.000 0.616 330 A CB -0.648 18.272 19.000 -0.134 0.000 0.823 330 A HN 0.289 nan 8.150 nan 0.000 0.442 331 I N -0.249 120.202 120.570 -0.199 0.000 2.163 331 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 331 I C 2.291 178.317 176.117 -0.152 0.000 1.085 331 I CA 1.962 63.165 61.300 -0.161 0.000 1.347 331 I CB -0.358 37.524 38.000 -0.195 0.000 1.044 331 I HN 0.365 nan 8.210 nan 0.000 0.408 332 D N 0.754 120.999 120.400 -0.258 0.000 2.178 332 D HA -0.216 4.423 4.640 -0.001 0.000 0.201 332 D C 2.090 178.347 176.300 -0.072 0.000 0.980 332 D CA 1.326 55.263 54.000 -0.105 0.000 0.842 332 D CB 0.071 40.816 40.800 -0.093 0.000 0.948 332 D HN 0.026 nan 8.370 nan 0.000 0.472 333 K N -0.559 119.787 120.400 -0.090 0.000 2.097 333 K HA 0.008 4.327 4.320 -0.001 0.000 0.205 333 K C 1.994 178.558 176.600 -0.060 0.000 1.050 333 K CA 0.804 57.054 56.287 -0.062 0.000 0.938 333 K CB 0.007 32.468 32.500 -0.065 0.000 0.718 333 K HN 0.235 nan 8.250 nan 0.000 0.442 334 I N -0.010 120.516 120.570 -0.072 0.000 2.206 334 I HA -0.197 3.972 4.170 -0.001 0.000 0.239 334 I C 2.187 178.250 176.117 -0.090 0.000 1.078 334 I CA 0.765 62.029 61.300 -0.059 0.000 1.367 334 I CB -0.070 37.907 38.000 -0.039 0.000 1.078 334 I HN 0.028 nan 8.210 nan 0.000 0.413 335 R N 0.932 121.323 120.500 -0.181 0.000 2.073 335 R HA 0.035 4.374 4.340 -0.001 0.000 0.229 335 R C 1.530 177.581 176.300 -0.414 0.000 1.120 335 R CA 1.056 56.895 56.100 -0.436 0.000 0.967 335 R CB -1.060 28.683 30.300 -0.928 0.000 0.862 335 R HN 0.537 nan 8.270 nan 0.000 0.436 336 G N 0.568 109.228 108.800 -0.234 0.000 2.147 336 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 336 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 336 G C 0.487 175.455 174.900 0.113 0.000 1.005 336 G CA 0.280 45.358 45.100 -0.035 0.000 0.713 336 G HN 0.203 nan 8.290 nan 0.000 0.515 337 F N 0.158 120.160 119.950 0.087 0.000 2.293 337 F HA 0.130 4.656 4.527 -0.001 0.000 0.300 337 F C 2.588 178.330 175.800 -0.096 0.000 1.086 337 F CA 0.174 58.135 58.000 -0.066 0.000 1.375 337 F CB -0.528 38.422 39.000 -0.084 0.000 1.045 337 F HN 0.268 nan 8.300 nan 0.000 0.516 338 I N -0.118 120.565 120.570 0.189 0.000 2.439 338 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 338 I C 1.806 177.922 176.117 -0.003 0.000 1.139 338 I CA 1.186 62.529 61.300 0.071 0.000 1.438 338 I CB -0.885 37.184 38.000 0.116 0.000 1.085 338 I HN 0.068 nan 8.210 nan 0.000 0.427 339 D N 0.485 120.913 120.400 0.047 0.000 2.149 339 D HA -0.116 4.524 4.640 -0.001 0.000 0.201 339 D C 2.157 178.459 176.300 0.003 0.000 0.972 339 D CA 0.673 54.706 54.000 0.054 0.000 0.835 339 D CB -0.003 40.850 40.800 0.089 0.000 0.966 339 D HN 0.165 nan 8.370 nan 0.000 0.476 340 L N 0.733 121.931 121.223 -0.041 0.000 2.046 340 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 340 L C 2.237 178.994 176.870 -0.187 0.000 1.077 340 L CA 1.242 55.993 54.840 -0.147 0.000 0.747 340 L CB -0.449 41.421 42.059 -0.316 0.000 0.896 340 L HN -0.157 nan 8.230 nan 0.000 0.432 341 V N -0.651 119.148 119.914 -0.191 0.000 2.332 341 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 341 V C 2.502 178.458 176.094 -0.229 0.000 1.055 341 V CA 1.658 63.853 62.300 -0.174 0.000 1.038 341 V CB -0.573 31.151 31.823 -0.165 0.000 0.651 341 V HN 0.356 nan 8.190 nan 0.000 0.450 342 L N -0.411 120.621 121.223 -0.318 0.000 2.072 342 L HA -0.065 4.275 4.340 -0.001 0.000 0.205 342 L C 2.614 179.196 176.870 -0.481 0.000 1.079 342 L CA 1.821 56.334 54.840 -0.545 0.000 0.752 342 L CB -1.065 40.645 42.059 -0.583 0.000 0.906 342 L HN 0.251 nan 8.230 nan 0.000 0.436 343 S N -1.011 114.570 115.700 -0.197 0.000 2.368 343 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 343 S C 1.981 176.601 174.600 0.033 0.000 1.030 343 S CA 1.403 59.617 58.200 0.023 0.000 0.999 343 S CB -0.217 63.046 63.200 0.105 0.000 0.844 343 S HN 0.334 nan 8.310 nan 0.000 0.459 344 M N 0.968 120.547 119.600 -0.035 0.000 2.086 344 M HA -0.098 4.382 4.480 -0.001 0.000 0.261 344 M C 2.398 178.739 176.300 0.068 0.000 1.067 344 M CA 1.238 56.549 55.300 0.018 0.000 1.116 344 M CB -0.546 32.048 32.600 -0.010 0.000 1.348 344 M HN 0.195 nan 8.290 nan 0.000 0.407 345 S N -0.475 115.204 115.700 -0.035 0.000 2.370 345 S HA -0.159 4.311 4.470 -0.001 0.000 0.226 345 S C 1.650 176.241 174.600 -0.014 0.000 1.033 345 S CA 1.345 59.515 58.200 -0.050 0.000 1.011 345 S CB -0.416 62.725 63.200 -0.098 0.000 0.852 345 S HN 0.389 nan 8.310 nan 0.000 0.457 346 Y N -0.567 119.768 120.300 0.059 0.000 2.395 346 Y HA 0.091 4.641 4.550 -0.001 0.000 0.293 346 Y C 2.074 178.065 175.900 0.152 0.000 1.123 346 Y CA -0.225 57.908 58.100 0.056 0.000 1.227 346 Y CB -0.787 37.615 38.460 -0.097 0.000 1.012 346 Y HN 0.331 nan 8.280 nan 0.000 0.552 347 Y N 0.242 120.649 120.300 0.179 0.000 2.130 347 Y HA -0.088 4.462 4.550 -0.001 0.000 0.287 347 Y C 2.470 178.445 175.900 0.125 0.000 1.124 347 Y CA 1.587 59.770 58.100 0.140 0.000 1.118 347 Y CB -0.484 38.038 38.460 0.102 0.000 0.994 347 Y HN -0.019 nan 8.280 nan 0.000 0.497 348 A N 0.099 123.117 122.820 0.330 0.000 2.121 348 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 348 A C 0.832 178.501 177.584 0.140 0.000 1.154 348 A CA 0.971 53.135 52.037 0.212 0.000 0.679 348 A CB -0.546 18.578 19.000 0.208 0.000 0.795 348 A HN 0.490 nan 8.150 nan 0.000 0.458 349 K N -1.042 119.466 120.400 0.181 0.000 3.585 349 K HA -0.174 4.145 4.320 -0.001 0.000 0.275 349 K C -0.257 176.414 176.600 0.119 0.000 1.026 349 K CA 1.216 57.622 56.287 0.199 0.000 0.800 349 K CB -2.067 30.519 32.500 0.143 0.000 1.401 349 K HN 0.876 nan 8.250 nan 0.000 0.453 350 M N -3.267 116.410 119.600 0.129 0.000 2.664 350 M HA 0.639 5.118 4.480 -0.001 0.000 0.279 350 M C -3.000 173.316 176.300 0.027 0.000 1.275 350 M CA -2.603 52.719 55.300 0.037 0.000 0.829 350 M CB 2.061 34.689 32.600 0.048 0.000 1.727 350 M HN -0.308 nan 8.290 nan 0.000 0.459 351 P HA 0.219 nan 4.420 nan 0.000 0.274 351 P C -0.078 177.209 177.300 -0.021 0.000 1.231 351 P CA -0.349 62.685 63.100 -0.110 0.000 0.790 351 P CB 0.269 31.914 31.700 -0.093 0.000 0.951 352 F N 0.036 119.995 119.950 0.014 0.000 2.154 352 F HA -0.203 4.324 4.527 -0.001 0.000 0.301 352 F C 2.253 178.050 175.800 -0.006 0.000 1.087 352 F CA 1.610 59.587 58.000 -0.038 0.000 1.274 352 F CB -2.005 36.975 39.000 -0.034 0.000 1.009 352 F HN 0.225 nan 8.300 nan 0.000 0.485 353 S N -0.127 115.688 115.700 0.191 0.000 2.447 353 S HA -0.069 4.401 4.470 -0.001 0.000 0.233 353 S C 2.482 177.131 174.600 0.082 0.000 1.006 353 S CA 0.870 59.143 58.200 0.121 0.000 0.957 353 S CB -0.965 62.291 63.200 0.093 0.000 0.773 353 S HN 0.499 nan 8.310 nan 0.000 0.507 354 G N 1.678 110.523 108.800 0.075 0.000 2.408 354 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 354 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 354 G C 1.362 176.308 174.900 0.076 0.000 1.150 354 G CA 0.704 45.842 45.100 0.063 0.000 0.776 354 G HN 0.414 nan 8.290 nan 0.000 0.542 355 V N 1.510 121.481 119.914 0.095 0.000 2.511 355 V HA -0.285 3.834 4.120 -0.001 0.000 0.257 355 V C 2.893 179.063 176.094 0.125 0.000 1.088 355 V CA 1.841 64.209 62.300 0.114 0.000 1.098 355 V CB -0.390 31.497 31.823 0.107 0.000 0.674 355 V HN 0.369 nan 8.190 nan 0.000 0.470 356 M N -0.032 119.613 119.600 0.074 0.000 2.254 356 M HA 0.018 4.498 4.480 -0.001 0.000 0.265 356 M C 1.148 177.424 176.300 -0.040 0.000 1.066 356 M CA 1.103 56.404 55.300 0.001 0.000 1.123 356 M CB -0.656 31.936 32.600 -0.013 0.000 1.388 356 M HN 0.624 nan 8.290 nan 0.000 0.425 357 S N -0.600 115.101 115.700 0.001 0.000 2.482 357 S HA 0.420 4.890 4.470 -0.001 0.000 0.303 357 S C -2.282 172.331 174.600 0.022 0.000 1.091 357 S CA -1.354 56.841 58.200 -0.009 0.000 1.057 357 S CB 2.495 65.695 63.200 -0.000 0.000 1.031 357 S HN -0.162 nan 8.310 nan 0.000 0.485 358 P HA -0.079 nan 4.420 nan 0.000 0.215 358 P C 1.454 178.796 177.300 0.070 0.000 1.153 358 P CA 0.723 63.833 63.100 0.017 0.000 0.853 358 P CB 0.019 31.692 31.700 -0.046 0.000 0.788 359 I N 0.075 120.674 120.570 0.049 0.000 2.099 359 I HA -0.236 3.933 4.170 -0.001 0.000 0.239 359 I C 1.943 178.184 176.117 0.206 0.000 1.066 359 I CA 1.830 63.205 61.300 0.125 0.000 1.324 359 I CB -1.481 36.562 38.000 0.072 0.000 1.037 359 I HN 0.065 nan 8.210 nan 0.000 0.401 360 K N -0.002 120.472 120.400 0.123 0.000 2.209 360 K HA -0.125 4.195 4.320 -0.001 0.000 0.204 360 K C 2.008 178.684 176.600 0.126 0.000 1.048 360 K CA 1.612 57.963 56.287 0.106 0.000 0.940 360 K CB -0.224 32.313 32.500 0.062 0.000 0.729 360 K HN 0.380 nan 8.250 nan 0.000 0.451 361 T N 0.181 114.825 114.554 0.151 0.000 2.809 361 T HA -0.145 4.204 4.350 -0.001 0.000 0.260 361 T C 1.271 176.106 174.700 0.224 0.000 1.039 361 T CA 0.870 63.067 62.100 0.162 0.000 1.141 361 T CB -0.300 68.657 68.868 0.149 0.000 0.869 361 T HN 0.432 nan 8.240 nan 0.000 0.437 362 W N 2.484 123.810 121.300 0.043 0.000 2.318 362 W HA -0.188 4.472 4.660 -0.001 0.000 0.313 362 W C 1.893 178.442 176.519 0.050 0.000 1.221 362 W CA 1.526 58.897 57.345 0.044 0.000 1.266 362 W CB -0.741 28.738 29.460 0.032 0.000 1.150 362 W HN 0.336 nan 8.180 nan 0.000 0.496 363 D N -0.305 120.204 120.400 0.181 0.000 2.133 363 D HA -0.242 4.397 4.640 -0.001 0.000 0.195 363 D C 2.197 178.476 176.300 -0.034 0.000 0.997 363 D CA 2.532 56.518 54.000 -0.024 0.000 0.840 363 D CB -0.474 40.372 40.800 0.076 0.000 0.947 363 D HN 0.133 nan 8.370 nan 0.000 0.452 364 A N -0.053 122.785 122.820 0.030 0.000 2.014 364 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 364 A C 2.118 179.743 177.584 0.069 0.000 1.163 364 A CA 0.656 52.722 52.037 0.047 0.000 0.652 364 A CB -0.433 18.597 19.000 0.051 0.000 0.808 364 A HN 0.316 nan 8.150 nan 0.000 0.449 365 I N 0.147 120.737 120.570 0.034 0.000 2.252 365 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 365 I C 2.382 178.469 176.117 -0.051 0.000 1.102 365 I CA 1.081 62.392 61.300 0.019 0.000 1.385 365 I CB -1.242 36.786 38.000 0.046 0.000 1.064 365 I HN 0.302 nan 8.210 nan 0.000 0.414 366 I N 0.316 120.784 120.570 -0.169 0.000 2.118 366 I HA -0.370 3.800 4.170 -0.001 0.000 0.241 366 I C 2.639 178.704 176.117 -0.087 0.000 1.070 366 I CA 1.749 62.921 61.300 -0.213 0.000 1.327 366 I CB -0.552 37.221 38.000 -0.378 0.000 1.034 366 I HN 0.055 nan 8.210 nan 0.000 0.405 367 F N 2.036 121.889 119.950 -0.161 0.000 2.102 367 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 367 F C 2.386 178.134 175.800 -0.087 0.000 1.105 367 F CA 1.815 59.744 58.000 -0.117 0.000 1.239 367 F CB -0.270 38.681 39.000 -0.081 0.000 0.991 367 F HN 0.085 nan 8.300 nan 0.000 0.474 368 N N -0.173 118.621 118.700 0.157 0.000 2.409 368 N HA -0.111 4.629 4.740 -0.001 0.000 0.179 368 N C 2.052 177.545 175.510 -0.028 0.000 1.032 368 N CA 1.232 54.325 53.050 0.071 0.000 0.898 368 N CB -0.547 38.004 38.487 0.106 0.000 0.971 368 N HN 0.407 nan 8.380 nan 0.000 0.441 369 S N 0.317 115.989 115.700 -0.047 0.000 2.402 369 S HA -0.014 4.455 4.470 -0.001 0.000 0.229 369 S C 1.145 175.691 174.600 -0.089 0.000 1.021 369 S CA 0.439 58.603 58.200 -0.059 0.000 0.974 369 S CB -0.217 62.952 63.200 -0.051 0.000 0.800 369 S HN 0.066 nan 8.310 nan 0.000 0.484 370 L N 2.301 123.441 121.223 -0.138 0.000 2.672 370 L HA 0.321 4.661 4.340 -0.001 0.000 0.238 370 L C 0.666 177.441 176.870 -0.158 0.000 1.392 370 L CA 0.515 55.260 54.840 -0.158 0.000 1.238 370 L CB -1.798 40.133 42.059 -0.213 0.000 1.548 370 L HN 0.446 nan 8.230 nan 0.000 0.423 371 K N 0.516 120.851 120.400 -0.109 0.000 3.356 371 K HA -0.246 4.074 4.320 -0.001 0.000 0.270 371 K C 1.542 178.080 176.600 -0.103 0.000 0.901 371 K CA 0.359 56.593 56.287 -0.088 0.000 0.688 371 K CB -0.961 31.495 32.500 -0.073 0.000 1.460 371 K HN 0.704 nan 8.250 nan 0.000 0.458 372 G N 0.912 109.640 108.800 -0.120 0.000 2.581 372 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.223 372 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.223 372 G C 0.651 175.530 174.900 -0.035 0.000 1.094 372 G CA 0.884 45.911 45.100 -0.121 0.000 0.736 372 G HN 0.584 nan 8.290 nan 0.000 0.588 373 E N 0.000 120.184 120.200 -0.027 0.000 2.725 373 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 373 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 373 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 373 E HN 0.000 nan 8.360 nan 0.000 0.440