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 3hpv_1_C DATA FIRST_RESID 2 DATA SEQUENCE AMTGVLRPGH AQVRVLNLEE GIHFYRNVLG LVETGRDDQG RVYFKCWDER DATA SEQUENCE DHSCYIIREA DTAGIDFFGF KVLDKATLEK LDADLQAYGL TTTRIPAGEM DATA SEQUENCE LETGERVRFE LPSGHLIELY AEKTCVGNGI SEVNPAPWNA QREHGIAPIQ DATA SEQUENCE LDHCLLYGPN IAEVQKIFTE VLGFYLVERV LSPDGDSDMG IWLSCSHKVH DATA SEQUENCE DIAFVEYPEK GKLHHCSFLL ESWEQVLRAG DIMSMNEVNV DIGPTRHGVT DATA SEQUENCE RGCTIYAWDP SGNRFETFMG GYHPYPDYEP LSWTYDNF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 M N 3.033 122.649 119.600 0.026 0.000 2.094 3 M HA 0.360 4.840 4.480 -0.001 0.000 0.348 3 M C 0.518 176.810 176.300 -0.013 0.000 1.267 3 M CA 0.235 55.538 55.300 0.005 0.000 1.125 3 M CB -0.079 32.521 32.600 0.000 0.000 1.527 3 M HN 1.022 nan 8.290 nan 0.000 0.447 4 T N -0.177 114.364 114.554 -0.022 0.000 2.841 4 T HA 0.891 5.240 4.350 -0.001 0.000 0.276 4 T C 0.802 175.476 174.700 -0.043 0.000 1.003 4 T CA 0.074 62.158 62.100 -0.027 0.000 0.995 4 T CB 1.807 70.664 68.868 -0.020 0.000 1.260 4 T HN 0.834 nan 8.240 nan 0.000 0.581 5 G N 0.280 109.056 108.800 -0.040 0.000 2.622 5 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.307 5 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.307 5 G C -0.067 174.799 174.900 -0.058 0.000 1.226 5 G CA 0.077 45.149 45.100 -0.046 0.000 0.997 5 G HN 1.569 nan 8.290 nan 0.000 0.551 6 V N 2.679 122.551 119.914 -0.070 0.000 2.427 6 V HA 0.347 4.466 4.120 -0.001 0.000 0.268 6 V C 1.787 177.810 176.094 -0.118 0.000 1.046 6 V CA 0.452 62.709 62.300 -0.072 0.000 0.970 6 V CB 0.766 32.566 31.823 -0.039 0.000 1.001 6 V HN 0.601 nan 8.190 nan 0.000 0.476 7 L N 4.722 125.903 121.223 -0.071 0.000 2.022 7 L HA 0.209 4.548 4.340 -0.001 0.000 0.204 7 L C 1.166 178.013 176.870 -0.039 0.000 1.076 7 L CA 1.127 55.927 54.840 -0.068 0.000 0.749 7 L CB -0.165 41.859 42.059 -0.058 0.000 0.903 7 L HN 0.766 nan 8.230 nan 0.000 0.439 8 R N -1.161 119.365 120.500 0.044 0.000 2.733 8 R HA 0.426 4.765 4.340 -0.001 0.000 0.272 8 R C -3.007 173.439 176.300 0.243 0.000 1.029 8 R CA -1.881 54.294 56.100 0.125 0.000 0.888 8 R CB 0.559 30.878 30.300 0.032 0.000 1.251 8 R HN -0.293 nan 8.270 nan 0.000 0.464 9 P HA 0.040 nan 4.420 nan 0.000 0.262 9 P C 0.077 177.266 177.300 -0.185 0.000 1.199 9 P CA 0.585 63.645 63.100 -0.067 0.000 0.763 9 P CB 0.953 32.682 31.700 0.049 0.000 0.790 10 G N 2.742 111.351 108.800 -0.318 0.000 2.437 10 G HA2 0.035 3.995 3.960 -0.001 0.000 0.212 10 G HA3 0.035 3.995 3.960 -0.001 0.000 0.212 10 G C 0.107 174.936 174.900 -0.118 0.000 1.174 10 G CA 0.424 45.453 45.100 -0.119 0.000 0.811 10 G HN 0.734 nan 8.290 nan 0.000 0.537 11 H N -2.982 115.902 119.070 -0.310 0.000 3.037 11 H HA 0.656 5.212 4.556 -0.001 0.000 0.336 11 H C -1.639 173.433 175.328 -0.427 0.000 1.323 11 H CA -0.875 55.015 56.048 -0.263 0.000 1.159 11 H CB 1.439 31.131 29.762 -0.116 0.000 1.882 11 H HN 0.293 nan 8.280 nan 0.000 0.535 12 A N 2.087 124.848 122.820 -0.099 0.000 2.374 12 A HA 0.348 4.667 4.320 -0.001 0.000 0.305 12 A C -0.913 176.379 177.584 -0.487 0.000 1.053 12 A CA -0.738 51.225 52.037 -0.123 0.000 0.726 12 A CB 2.209 21.307 19.000 0.164 0.000 1.229 12 A HN 0.694 nan 8.150 nan 0.000 0.431 13 Q N 2.140 121.549 119.800 -0.651 0.000 2.325 13 Q HA 0.644 4.983 4.340 -0.001 0.000 0.262 13 Q C -1.530 174.079 176.000 -0.652 0.000 0.968 13 Q CA -0.410 54.882 55.803 -0.852 0.000 0.877 13 Q CB 1.449 29.369 28.738 -1.363 0.000 1.253 13 Q HN 0.571 nan 8.270 nan 0.000 0.448 14 V N 3.745 123.300 119.914 -0.598 0.000 2.864 14 V HA 0.552 4.671 4.120 -0.001 0.000 0.314 14 V C -0.448 175.484 176.094 -0.271 0.000 1.073 14 V CA -0.966 61.107 62.300 -0.377 0.000 0.956 14 V CB 2.119 33.742 31.823 -0.333 0.000 1.023 14 V HN 0.796 nan 8.190 nan 0.000 0.435 15 R N 1.616 122.021 120.500 -0.157 0.000 2.368 15 R HA 0.690 5.030 4.340 -0.001 0.000 0.302 15 R C -0.890 175.386 176.300 -0.041 0.000 1.002 15 R CA -0.512 55.529 56.100 -0.099 0.000 0.929 15 R CB 1.744 32.000 30.300 -0.074 0.000 1.073 15 R HN 0.648 nan 8.270 nan 0.000 0.464 16 V N 1.355 121.258 119.914 -0.018 0.000 2.487 16 V HA 0.233 4.353 4.120 -0.001 0.000 0.298 16 V C 0.803 176.905 176.094 0.013 0.000 1.028 16 V CA -0.912 61.401 62.300 0.021 0.000 0.860 16 V CB 1.517 33.383 31.823 0.070 0.000 0.991 16 V HN 0.631 nan 8.190 nan 0.000 0.427 17 L N 2.659 123.885 121.223 0.006 0.000 2.263 17 L HA 0.022 4.361 4.340 -0.001 0.000 0.216 17 L C 1.034 177.910 176.870 0.009 0.000 1.111 17 L CA 1.826 56.666 54.840 0.000 0.000 0.773 17 L CB -1.024 41.029 42.059 -0.011 0.000 0.906 17 L HN 1.037 nan 8.230 nan 0.000 0.439 18 N N -1.815 116.898 118.700 0.022 0.000 2.599 18 N HA 0.153 4.892 4.740 -0.001 0.000 0.283 18 N C 0.438 175.985 175.510 0.061 0.000 1.160 18 N CA -0.266 52.804 53.050 0.033 0.000 0.869 18 N CB 0.679 39.181 38.487 0.024 0.000 1.448 18 N HN -0.072 nan 8.380 nan 0.000 0.535 19 L N 1.554 122.817 121.223 0.066 0.000 1.978 19 L HA -0.205 4.134 4.340 -0.001 0.000 0.218 19 L C 1.546 178.490 176.870 0.125 0.000 1.075 19 L CA 1.528 56.425 54.840 0.095 0.000 0.767 19 L CB -0.085 42.022 42.059 0.079 0.000 0.890 19 L HN 0.669 nan 8.230 nan 0.000 0.434 20 E N -0.027 120.233 120.200 0.100 0.000 2.130 20 E HA -0.282 4.068 4.350 -0.001 0.000 0.196 20 E C 1.841 178.526 176.600 0.141 0.000 0.998 20 E CA 1.868 58.334 56.400 0.111 0.000 0.806 20 E CB -0.282 29.460 29.700 0.071 0.000 0.738 20 E HN 0.735 nan 8.360 nan 0.000 0.459 21 E N -0.061 120.208 120.200 0.116 0.000 2.216 21 E HA -0.022 4.327 4.350 -0.001 0.000 0.192 21 E C 2.104 178.817 176.600 0.188 0.000 0.988 21 E CA 0.972 57.451 56.400 0.132 0.000 0.834 21 E CB -0.267 29.470 29.700 0.063 0.000 0.772 21 E HN 0.145 nan 8.360 nan 0.000 0.479 22 G N 1.921 110.834 108.800 0.188 0.000 2.394 22 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.215 22 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.215 22 G C 1.645 176.761 174.900 0.360 0.000 1.165 22 G CA 0.609 45.872 45.100 0.272 0.000 0.784 22 G HN 0.193 nan 8.290 nan 0.000 0.535 23 I N 0.380 121.147 120.570 0.330 0.000 2.264 23 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 23 I C 2.494 178.804 176.117 0.322 0.000 1.111 23 I CA 1.638 63.175 61.300 0.395 0.000 1.382 23 I CB -0.313 37.867 38.000 0.300 0.000 1.060 23 I HN 0.291 nan 8.210 nan 0.000 0.418 24 H N 0.752 119.929 119.070 0.179 0.000 2.333 24 H HA -0.216 4.339 4.556 -0.001 0.000 0.302 24 H C 2.098 177.463 175.328 0.062 0.000 1.075 24 H CA 1.739 57.856 56.048 0.115 0.000 1.348 24 H CB -0.382 29.431 29.762 0.085 0.000 1.393 24 H HN 0.234 nan 8.280 nan 0.000 0.509 25 F N 0.075 119.923 119.950 -0.170 0.000 2.069 25 F HA -0.271 4.255 4.527 -0.001 0.000 0.298 25 F C 1.640 177.099 175.800 -0.568 0.000 1.113 25 F CA 1.709 59.466 58.000 -0.405 0.000 1.214 25 F CB -0.611 38.124 39.000 -0.442 0.000 0.978 25 F HN 0.189 nan 8.300 nan 0.000 0.474 26 Y N 0.123 120.229 120.300 -0.323 0.000 2.314 26 Y HA -0.096 4.453 4.550 -0.001 0.000 0.293 26 Y C 2.703 178.284 175.900 -0.530 0.000 1.129 26 Y CA 1.697 59.402 58.100 -0.658 0.000 1.201 26 Y CB -0.699 37.241 38.460 -0.866 0.000 0.999 26 Y HN 0.056 nan 8.280 nan 0.000 0.541 27 R N 0.331 120.789 120.500 -0.071 0.000 2.062 27 R HA -0.081 4.258 4.340 -0.001 0.000 0.226 27 R C 1.252 177.548 176.300 -0.005 0.000 1.125 27 R CA 1.925 58.119 56.100 0.157 0.000 0.966 27 R CB -0.215 30.269 30.300 0.307 0.000 0.861 27 R HN 0.389 nan 8.270 nan 0.000 0.433 28 N N -1.109 117.443 118.700 -0.247 0.000 2.322 28 N HA 0.021 4.761 4.740 -0.001 0.000 0.181 28 N C 1.129 176.346 175.510 -0.489 0.000 1.088 28 N CA 0.116 52.958 53.050 -0.347 0.000 0.885 28 N CB 0.955 39.172 38.487 -0.451 0.000 1.013 28 N HN -0.018 nan 8.380 nan 0.000 0.472 29 V N 0.326 119.850 119.914 -0.650 0.000 2.599 29 V HA 0.032 4.151 4.120 -0.001 0.000 0.237 29 V C 1.811 177.481 176.094 -0.706 0.000 1.081 29 V CA 0.466 62.359 62.300 -0.678 0.000 1.107 29 V CB -0.330 30.967 31.823 -0.877 0.000 0.808 29 V HN 0.142 nan 8.190 nan 0.000 0.486 30 L N 1.786 122.412 121.223 -0.994 0.000 2.093 30 L HA 0.227 4.566 4.340 -0.001 0.000 0.208 30 L C 1.627 178.236 176.870 -0.436 0.000 1.085 30 L CA 2.222 56.596 54.840 -0.777 0.000 0.755 30 L CB -0.796 40.685 42.059 -0.964 0.000 0.904 30 L HN 0.605 nan 8.230 nan 0.000 0.435 31 G N -1.405 107.200 108.800 -0.323 0.000 2.131 31 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.223 31 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.223 31 G C -0.002 174.907 174.900 0.015 0.000 0.990 31 G CA 0.196 45.252 45.100 -0.073 0.000 0.671 31 G HN 0.262 nan 8.290 nan 0.000 0.521 32 L N 0.222 121.411 121.223 -0.057 0.000 2.464 32 L HA 0.525 4.864 4.340 -0.001 0.000 0.264 32 L C 1.042 178.072 176.870 0.267 0.000 1.199 32 L CA -0.412 54.473 54.840 0.075 0.000 0.818 32 L CB 1.355 43.386 42.059 -0.046 0.000 1.102 32 L HN 0.015 nan 8.230 nan 0.000 0.473 33 V N 2.052 122.127 119.914 0.269 0.000 2.407 33 V HA 0.194 4.313 4.120 -0.001 0.000 0.278 33 V C 0.309 176.471 176.094 0.113 0.000 1.037 33 V CA -0.812 61.585 62.300 0.163 0.000 0.900 33 V CB 1.242 33.121 31.823 0.092 0.000 0.983 33 V HN 0.756 nan 8.190 nan 0.000 0.459 34 E N 3.082 123.232 120.200 -0.084 0.000 2.299 34 E HA 0.090 4.439 4.350 -0.001 0.000 0.272 34 E C 0.909 177.315 176.600 -0.323 0.000 1.043 34 E CA 0.266 56.342 56.400 -0.540 0.000 0.895 34 E CB 1.010 30.394 29.700 -0.525 0.000 1.011 34 E HN 0.880 nan 8.360 nan 0.000 0.432 35 T N 0.962 115.306 114.554 -0.350 0.000 3.034 35 T HA 0.377 4.727 4.350 -0.001 0.000 0.248 35 T C 0.761 175.326 174.700 -0.225 0.000 1.040 35 T CA 0.184 62.078 62.100 -0.344 0.000 1.107 35 T CB 0.658 69.084 68.868 -0.737 0.000 0.932 35 T HN 0.463 nan 8.240 nan 0.000 0.474 36 G N 0.154 108.848 108.800 -0.177 0.000 2.495 36 G HA2 0.632 4.592 3.960 -0.001 0.000 0.294 36 G HA3 0.632 4.592 3.960 -0.001 0.000 0.294 36 G C -2.116 172.724 174.900 -0.101 0.000 1.397 36 G CA -1.291 43.726 45.100 -0.138 0.000 0.790 36 G HN 0.297 nan 8.290 nan 0.000 0.486 37 R N 0.173 120.603 120.500 -0.116 0.000 2.548 37 R HA 0.477 4.817 4.340 -0.001 0.000 0.280 37 R C -1.220 175.056 176.300 -0.042 0.000 1.061 37 R CA -0.800 55.303 56.100 0.004 0.000 0.915 37 R CB 2.164 32.472 30.300 0.014 0.000 1.210 37 R HN 0.773 nan 8.270 nan 0.000 0.442 38 D N -0.264 120.160 120.400 0.040 0.000 2.564 38 D HA 0.088 4.727 4.640 -0.001 0.000 0.273 38 D C 0.343 176.664 176.300 0.035 0.000 1.192 38 D CA -0.709 53.300 54.000 0.015 0.000 1.080 38 D CB 0.397 41.232 40.800 0.058 0.000 1.160 38 D HN 0.513 nan 8.370 nan 0.000 0.607 39 D N -2.285 118.131 120.400 0.026 0.000 2.349 39 D HA -0.070 4.569 4.640 -0.001 0.000 0.224 39 D C 0.862 177.182 176.300 0.033 0.000 1.029 39 D CA 0.495 54.509 54.000 0.023 0.000 0.879 39 D CB -0.204 40.603 40.800 0.012 0.000 0.906 39 D HN 0.423 nan 8.370 nan 0.000 0.528 40 Q N -0.540 119.290 119.800 0.050 0.000 2.282 40 Q HA 0.315 4.654 4.340 -0.001 0.000 0.206 40 Q C 1.018 177.044 176.000 0.044 0.000 0.878 40 Q CA 0.238 56.068 55.803 0.045 0.000 0.944 40 Q CB 0.973 29.743 28.738 0.053 0.000 1.100 40 Q HN 0.363 nan 8.270 nan 0.000 0.509 41 G N 1.573 110.405 108.800 0.053 0.000 2.144 41 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 41 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 41 G C -0.244 174.692 174.900 0.060 0.000 0.988 41 G CA -0.470 44.660 45.100 0.050 0.000 0.659 41 G HN 0.174 nan 8.290 nan 0.000 0.522 42 R N -0.530 120.024 120.500 0.090 0.000 2.428 42 R HA 0.721 5.060 4.340 -0.001 0.000 0.294 42 R C -0.151 176.265 176.300 0.193 0.000 1.000 42 R CA -0.549 55.601 56.100 0.083 0.000 0.960 42 R CB 2.589 32.904 30.300 0.025 0.000 1.076 42 R HN 0.332 nan 8.270 nan 0.000 0.475 43 V N 3.538 123.548 119.914 0.161 0.000 2.581 43 V HA 0.473 4.592 4.120 -0.001 0.000 0.303 43 V C -1.414 174.812 176.094 0.220 0.000 1.041 43 V CA -0.663 61.754 62.300 0.195 0.000 0.907 43 V CB 1.222 33.117 31.823 0.120 0.000 0.994 43 V HN 0.572 nan 8.190 nan 0.000 0.442 44 Y N 5.861 126.064 120.300 -0.162 0.000 2.360 44 Y HA 0.730 5.279 4.550 -0.001 0.000 0.337 44 Y C -0.307 175.384 175.900 -0.348 0.000 1.039 44 Y CA -1.097 56.934 58.100 -0.114 0.000 1.109 44 Y CB 1.612 40.064 38.460 -0.013 0.000 1.201 44 Y HN 0.573 nan 8.280 nan 0.000 0.458 45 F N 1.722 121.742 119.950 0.116 0.000 2.588 45 F HA 0.651 5.178 4.527 -0.001 0.000 0.314 45 F C -0.497 175.352 175.800 0.082 0.000 1.069 45 F CA -1.228 56.820 58.000 0.079 0.000 0.931 45 F CB 2.367 41.425 39.000 0.097 0.000 1.260 45 F HN 0.322 nan 8.300 nan 0.000 0.465 46 K N 0.316 120.870 120.400 0.256 0.000 2.508 46 K HA 0.751 5.070 4.320 -0.001 0.000 0.260 46 K C -1.640 175.055 176.600 0.159 0.000 0.949 46 K CA -0.762 55.627 56.287 0.170 0.000 0.834 46 K CB 1.567 34.111 32.500 0.073 0.000 1.365 46 K HN 0.599 nan 8.250 nan 0.000 0.437 47 C N 2.395 121.762 119.300 0.113 0.000 2.657 47 C HA 0.131 4.591 4.460 -0.001 0.000 0.404 47 C C 1.993 176.982 174.990 -0.002 0.000 1.291 47 C CA -0.561 58.489 59.018 0.054 0.000 2.218 47 C CB -0.374 27.354 27.740 -0.020 0.000 2.687 47 C HN 1.107 nan 8.230 nan 0.000 0.634 48 W N 1.395 122.711 121.300 0.027 0.000 2.342 48 W HA -0.112 4.548 4.660 -0.001 0.000 0.297 48 W C 1.085 177.611 176.519 0.013 0.000 1.213 48 W CA 1.764 59.111 57.345 0.004 0.000 1.251 48 W CB -0.805 28.639 29.460 -0.026 0.000 1.136 48 W HN 0.637 nan 8.180 nan 0.000 0.526 49 D N 0.808 120.445 120.400 -1.272 0.000 2.347 49 D HA -0.005 4.634 4.640 -0.001 0.000 0.213 49 D C 0.452 176.477 176.300 -0.458 0.000 0.985 49 D CA 0.395 53.688 54.000 -1.178 0.000 0.879 49 D CB 0.011 39.741 40.800 -1.783 0.000 0.919 49 D HN 0.269 nan 8.370 nan 0.000 0.526 50 E N -0.540 119.483 120.200 -0.294 0.000 2.421 50 E HA 0.231 4.580 4.350 -0.001 0.000 0.253 50 E C 1.152 177.715 176.600 -0.062 0.000 1.277 50 E CA -0.149 56.173 56.400 -0.130 0.000 0.968 50 E CB 0.991 30.657 29.700 -0.057 0.000 1.040 50 E HN 0.001 nan 8.360 nan 0.000 0.512 51 R N -0.031 120.461 120.500 -0.013 0.000 2.342 51 R HA 0.094 4.433 4.340 -0.001 0.000 0.204 51 R C -0.378 175.955 176.300 0.054 0.000 0.882 51 R CA -0.104 56.008 56.100 0.020 0.000 1.041 51 R CB 0.489 30.802 30.300 0.021 0.000 1.188 51 R HN 0.418 nan 8.270 nan 0.000 0.598 52 D N 0.426 120.868 120.400 0.070 0.000 2.341 52 D HA -0.006 4.633 4.640 -0.001 0.000 0.245 52 D C 0.903 177.291 176.300 0.146 0.000 1.106 52 D CA 0.109 54.181 54.000 0.120 0.000 0.905 52 D CB 0.662 41.546 40.800 0.140 0.000 1.202 52 D HN 0.074 nan 8.370 nan 0.000 0.426 53 H N 0.859 119.981 119.070 0.086 0.000 2.472 53 H HA -0.167 4.388 4.556 -0.001 0.000 0.296 53 H C -0.240 175.178 175.328 0.149 0.000 1.120 53 H CA 1.374 57.478 56.048 0.093 0.000 1.250 53 H CB 0.458 30.263 29.762 0.072 0.000 1.366 53 H HN 0.366 nan 8.280 nan 0.000 0.524 54 S N -2.106 113.732 115.700 0.231 0.000 2.543 54 S HA 0.298 4.767 4.470 -0.001 0.000 0.274 54 S C 0.338 175.063 174.600 0.208 0.000 1.149 54 S CA -0.365 57.967 58.200 0.221 0.000 0.866 54 S CB 1.145 64.558 63.200 0.356 0.000 1.111 54 S HN 0.346 nan 8.310 nan 0.000 0.457 55 C N -0.292 119.133 119.300 0.208 0.000 3.919 55 C HA 0.594 5.053 4.460 -0.001 0.000 0.422 55 C C -0.443 174.694 174.990 0.245 0.000 1.533 55 C CA -0.324 58.809 59.018 0.191 0.000 2.014 55 C CB -1.177 26.657 27.740 0.156 0.000 2.967 55 C HN 0.853 nan 8.230 nan 0.000 0.692 56 Y N 1.600 121.943 120.300 0.073 0.000 2.332 56 Y HA 0.735 5.284 4.550 -0.001 0.000 0.325 56 Y C -1.314 174.550 175.900 -0.060 0.000 1.054 56 Y CA -1.152 56.942 58.100 -0.010 0.000 1.119 56 Y CB 1.000 39.476 38.460 0.028 0.000 1.168 56 Y HN 0.197 nan 8.280 nan 0.000 0.439 57 I N 7.245 127.538 120.570 -0.461 0.000 2.418 57 I HA 0.455 4.625 4.170 -0.001 0.000 0.287 57 I C -0.446 175.359 176.117 -0.520 0.000 1.008 57 I CA -0.750 60.273 61.300 -0.461 0.000 1.104 57 I CB 1.452 39.039 38.000 -0.689 0.000 1.264 57 I HN 0.476 nan 8.210 nan 0.000 0.438 58 I N 2.825 123.223 120.570 -0.288 0.000 2.525 58 I HA 0.776 4.945 4.170 -0.001 0.000 0.301 58 I C -0.384 175.653 176.117 -0.134 0.000 0.992 58 I CA -0.736 60.419 61.300 -0.242 0.000 1.162 58 I CB 1.786 39.716 38.000 -0.117 0.000 1.332 58 I HN 0.643 nan 8.210 nan 0.000 0.458 59 R N 3.735 124.154 120.500 -0.134 0.000 2.628 59 R HA 0.313 4.652 4.340 -0.001 0.000 0.288 59 R C -1.036 175.239 176.300 -0.043 0.000 0.980 59 R CA -0.628 55.424 56.100 -0.081 0.000 0.891 59 R CB 2.020 32.249 30.300 -0.119 0.000 1.188 59 R HN 0.873 nan 8.270 nan 0.000 0.450 60 E N 3.039 123.233 120.200 -0.010 0.000 2.217 60 E HA 0.385 4.734 4.350 -0.001 0.000 0.279 60 E C -1.309 175.286 176.600 -0.008 0.000 1.068 60 E CA -0.042 56.359 56.400 0.001 0.000 0.882 60 E CB 0.952 30.662 29.700 0.016 0.000 1.039 60 E HN 0.631 nan 8.360 nan 0.000 0.418 61 A N 3.975 126.788 122.820 -0.012 0.000 2.504 61 A HA 0.342 4.662 4.320 -0.001 0.000 0.285 61 A C -0.031 177.547 177.584 -0.009 0.000 1.261 61 A CA -0.631 51.398 52.037 -0.013 0.000 0.741 61 A CB 1.024 20.010 19.000 -0.023 0.000 1.327 61 A HN 0.655 nan 8.150 nan 0.000 0.441 62 D N 0.086 120.481 120.400 -0.008 0.000 2.277 62 D HA 0.106 4.745 4.640 -0.001 0.000 0.208 62 D C 0.889 177.184 176.300 -0.008 0.000 0.962 62 D CA 2.009 56.005 54.000 -0.006 0.000 0.865 62 D CB 0.134 40.931 40.800 -0.004 0.000 0.939 62 D HN 0.726 nan 8.370 nan 0.000 0.510 63 T N -2.979 111.569 114.554 -0.010 0.000 2.864 63 T HA 0.762 5.111 4.350 -0.001 0.000 0.289 63 T C -0.855 173.837 174.700 -0.012 0.000 1.082 63 T CA -1.104 60.991 62.100 -0.009 0.000 1.009 63 T CB 2.267 71.133 68.868 -0.004 0.000 1.234 63 T HN -0.116 nan 8.240 nan 0.000 0.526 64 A N 0.069 122.884 122.820 -0.008 0.000 2.267 64 A HA 0.910 5.230 4.320 -0.001 0.000 0.315 64 A C 0.348 177.933 177.584 0.001 0.000 1.297 64 A CA -0.095 51.940 52.037 -0.004 0.000 0.865 64 A CB 0.228 19.229 19.000 0.002 0.000 1.165 64 A HN 1.610 nan 8.150 nan 0.000 0.513 65 G N 0.521 109.313 108.800 -0.013 0.000 2.554 65 G HA2 0.488 4.447 3.960 -0.001 0.000 0.306 65 G HA3 0.488 4.447 3.960 -0.001 0.000 0.306 65 G C -1.459 173.413 174.900 -0.047 0.000 1.320 65 G CA -0.537 44.557 45.100 -0.010 0.000 0.800 65 G HN 0.964 nan 8.290 nan 0.000 0.481 66 I N 0.746 121.294 120.570 -0.037 0.000 2.359 66 I HA 0.338 4.507 4.170 -0.001 0.000 0.294 66 I C 0.137 176.203 176.117 -0.085 0.000 0.987 66 I CA -0.898 60.350 61.300 -0.086 0.000 1.225 66 I CB 1.470 39.444 38.000 -0.043 0.000 1.366 66 I HN 0.500 nan 8.210 nan 0.000 0.466 67 D N 7.080 127.351 120.400 -0.215 0.000 2.107 67 D HA 0.027 4.666 4.640 -0.001 0.000 0.204 67 D C -0.259 176.029 176.300 -0.020 0.000 0.978 67 D CA 1.872 55.768 54.000 -0.174 0.000 0.852 67 D CB 0.109 40.674 40.800 -0.393 0.000 1.008 67 D HN 0.440 nan 8.370 nan 0.000 0.458 68 F N -2.123 117.808 119.950 -0.031 0.000 2.662 68 F HA 0.590 5.116 4.527 -0.001 0.000 0.312 68 F C -1.410 174.437 175.800 0.079 0.000 1.113 68 F CA -1.777 56.238 58.000 0.025 0.000 0.951 68 F CB 1.173 40.172 39.000 -0.001 0.000 1.344 68 F HN -0.223 nan 8.300 nan 0.000 0.462 69 F N 1.369 121.465 119.950 0.243 0.000 2.553 69 F HA 0.781 5.307 4.527 -0.001 0.000 0.335 69 F C -0.218 175.686 175.800 0.173 0.000 1.148 69 F CA -0.682 57.392 58.000 0.122 0.000 0.963 69 F CB 1.472 40.431 39.000 -0.069 0.000 1.217 69 F HN 0.915 nan 8.300 nan 0.000 0.441 70 G N 4.781 113.590 108.800 0.014 0.000 2.388 70 G HA2 0.535 4.494 3.960 -0.001 0.000 0.330 70 G HA3 0.535 4.494 3.960 -0.001 0.000 0.330 70 G C -1.792 172.894 174.900 -0.357 0.000 1.142 70 G CA -0.433 44.653 45.100 -0.023 0.000 0.908 70 G HN 0.456 nan 8.290 nan 0.000 0.473 71 F N 0.345 120.300 119.950 0.008 0.000 2.443 71 F HA 0.452 4.978 4.527 -0.000 0.000 0.335 71 F C 0.664 176.241 175.800 -0.372 0.000 1.104 71 F CA -0.747 57.215 58.000 -0.063 0.000 1.013 71 F CB 2.444 41.537 39.000 0.154 0.000 1.136 71 F HN 0.356 nan 8.300 nan 0.000 0.470 72 K N 3.146 123.329 120.400 -0.362 0.000 2.174 72 K HA 0.625 4.944 4.320 -0.001 0.000 0.275 72 K C -0.877 175.537 176.600 -0.309 0.000 1.015 72 K CA -0.580 55.241 56.287 -0.777 0.000 0.933 72 K CB 1.034 33.170 32.500 -0.607 0.000 1.025 72 K HN 0.549 nan 8.250 nan 0.000 0.463 73 V N 2.379 122.119 119.914 -0.290 0.000 2.994 73 V HA 0.319 4.438 4.120 -0.001 0.000 0.318 73 V C 1.059 177.091 176.094 -0.104 0.000 1.085 73 V CA -0.905 61.316 62.300 -0.132 0.000 0.998 73 V CB 1.352 33.125 31.823 -0.083 0.000 1.063 73 V HN 0.942 nan 8.190 nan 0.000 0.447 74 L N 1.365 122.549 121.223 -0.066 0.000 2.013 74 L HA 0.046 4.385 4.340 -0.001 0.000 0.212 74 L C 0.654 177.504 176.870 -0.033 0.000 1.073 74 L CA 2.876 57.689 54.840 -0.045 0.000 0.753 74 L CB -0.646 41.394 42.059 -0.032 0.000 0.890 74 L HN 1.211 nan 8.230 nan 0.000 0.432 75 D N -5.507 114.876 120.400 -0.029 0.000 2.713 75 D HA 0.152 4.791 4.640 -0.001 0.000 0.306 75 D C 0.254 176.549 176.300 -0.009 0.000 1.299 75 D CA -0.661 53.331 54.000 -0.014 0.000 0.823 75 D CB 0.412 41.207 40.800 -0.008 0.000 1.353 75 D HN -0.230 nan 8.370 nan 0.000 0.447 76 K N -0.303 120.099 120.400 0.002 0.000 2.063 76 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 76 K C 1.948 178.549 176.600 0.001 0.000 1.048 76 K CA 1.653 57.944 56.287 0.007 0.000 0.928 76 K CB -0.408 32.099 32.500 0.012 0.000 0.713 76 K HN 0.476 nan 8.250 nan 0.000 0.442 77 A N 0.956 123.774 122.820 -0.003 0.000 1.933 77 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 77 A C 2.205 179.782 177.584 -0.012 0.000 1.175 77 A CA 1.953 53.986 52.037 -0.006 0.000 0.628 77 A CB -0.832 18.165 19.000 -0.006 0.000 0.814 77 A HN 0.250 nan 8.150 nan 0.000 0.444 78 T N -0.085 114.460 114.554 -0.015 0.000 2.867 78 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 78 T C 1.767 176.452 174.700 -0.025 0.000 1.057 78 T CA 1.337 63.423 62.100 -0.023 0.000 1.136 78 T CB -0.249 68.603 68.868 -0.028 0.000 0.874 78 T HN 0.302 nan 8.240 nan 0.000 0.466 79 L N 1.576 122.789 121.223 -0.016 0.000 2.027 79 L HA 0.015 4.354 4.340 -0.001 0.000 0.206 79 L C 2.301 179.163 176.870 -0.013 0.000 1.074 79 L CA 1.800 56.635 54.840 -0.009 0.000 0.745 79 L CB -0.651 41.415 42.059 0.011 0.000 0.898 79 L HN 0.038 nan 8.230 nan 0.000 0.433 80 E N -0.150 120.044 120.200 -0.010 0.000 2.077 80 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 80 E C 2.139 178.725 176.600 -0.024 0.000 0.989 80 E CA 0.716 57.109 56.400 -0.013 0.000 0.800 80 E CB -0.379 29.317 29.700 -0.007 0.000 0.746 80 E HN 0.361 nan 8.360 nan 0.000 0.452 81 K N 0.852 121.237 120.400 -0.025 0.000 1.991 81 K HA -0.146 4.173 4.320 -0.001 0.000 0.212 81 K C 2.123 178.694 176.600 -0.049 0.000 1.049 81 K CA 0.804 57.072 56.287 -0.031 0.000 0.932 81 K CB -0.428 32.055 32.500 -0.028 0.000 0.717 81 K HN 0.072 nan 8.250 nan 0.000 0.441 82 L N 2.070 123.258 121.223 -0.059 0.000 2.042 82 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 82 L C 2.339 179.131 176.870 -0.129 0.000 1.076 82 L CA 1.865 56.648 54.840 -0.096 0.000 0.749 82 L CB -1.194 40.811 42.059 -0.089 0.000 0.893 82 L HN 0.309 nan 8.230 nan 0.000 0.432 83 D N -0.613 119.729 120.400 -0.096 0.000 2.117 83 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 83 D C 2.093 178.338 176.300 -0.091 0.000 0.987 83 D CA 1.380 55.318 54.000 -0.103 0.000 0.829 83 D CB 0.220 40.990 40.800 -0.049 0.000 0.961 83 D HN 0.262 nan 8.370 nan 0.000 0.460 84 A N 0.489 123.272 122.820 -0.060 0.000 1.972 84 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 84 A C 1.871 179.428 177.584 -0.044 0.000 1.169 84 A CA 1.732 53.744 52.037 -0.042 0.000 0.635 84 A CB -0.366 18.617 19.000 -0.029 0.000 0.810 84 A HN 0.204 nan 8.150 nan 0.000 0.446 85 D N -0.330 120.032 120.400 -0.063 0.000 2.317 85 D HA 0.018 4.657 4.640 -0.001 0.000 0.211 85 D C 1.877 178.144 176.300 -0.056 0.000 0.966 85 D CA 0.486 54.456 54.000 -0.050 0.000 0.876 85 D CB -0.046 40.714 40.800 -0.067 0.000 0.927 85 D HN 0.460 nan 8.370 nan 0.000 0.519 86 L N 0.513 121.657 121.223 -0.132 0.000 2.023 86 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 86 L C 2.565 179.417 176.870 -0.030 0.000 1.073 86 L CA 1.045 55.778 54.840 -0.179 0.000 0.745 86 L CB -0.388 41.438 42.059 -0.388 0.000 0.900 86 L HN -0.086 nan 8.230 nan 0.000 0.435 87 Q N 0.010 119.785 119.800 -0.042 0.000 2.061 87 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 87 Q C 2.268 178.277 176.000 0.014 0.000 0.984 87 Q CA 1.735 57.534 55.803 -0.007 0.000 0.846 87 Q CB -0.358 28.371 28.738 -0.015 0.000 0.902 87 Q HN 0.549 nan 8.270 nan 0.000 0.421 88 A N -0.383 122.447 122.820 0.016 0.000 2.178 88 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 88 A C 1.579 179.193 177.584 0.050 0.000 1.157 88 A CA 0.877 52.927 52.037 0.021 0.000 0.689 88 A CB -0.427 18.584 19.000 0.019 0.000 0.787 88 A HN 0.499 nan 8.150 nan 0.000 0.465 89 Y N -0.771 119.494 120.300 -0.059 0.000 2.503 89 Y HA 0.334 4.883 4.550 -0.002 0.000 0.278 89 Y C 1.501 177.380 175.900 -0.035 0.000 1.111 89 Y CA 0.732 58.801 58.100 -0.052 0.000 1.270 89 Y CB 0.428 38.842 38.460 -0.077 0.000 1.063 89 Y HN 0.435 nan 8.280 nan 0.000 0.548 90 G N 0.526 109.328 108.800 0.003 0.000 2.145 90 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.145 90 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.145 90 G C -0.635 174.291 174.900 0.043 0.000 1.017 90 G CA -0.085 44.995 45.100 -0.034 0.000 0.682 90 G HN 0.194 nan 8.290 nan 0.000 0.504 91 L N 2.042 123.316 121.223 0.085 0.000 2.322 91 L HA 0.641 4.980 4.340 -0.001 0.000 0.281 91 L C 1.036 177.946 176.870 0.067 0.000 1.014 91 L CA -0.616 54.285 54.840 0.102 0.000 0.815 91 L CB 1.967 44.097 42.059 0.118 0.000 1.247 91 L HN 0.331 nan 8.230 nan 0.000 0.421 92 T N -1.094 113.510 114.554 0.085 0.000 2.910 92 T HA 0.491 4.840 4.350 -0.001 0.000 0.293 92 T C 0.060 174.820 174.700 0.100 0.000 1.015 92 T CA -0.622 61.519 62.100 0.069 0.000 1.094 92 T CB 1.239 70.144 68.868 0.062 0.000 0.968 92 T HN 0.651 nan 8.240 nan 0.000 0.521 93 T N -0.164 114.433 114.554 0.072 0.000 2.841 93 T HA 0.555 4.904 4.350 -0.001 0.000 0.285 93 T C -0.180 174.565 174.700 0.074 0.000 0.991 93 T CA -0.815 61.341 62.100 0.094 0.000 0.966 93 T CB 1.267 70.157 68.868 0.036 0.000 0.962 93 T HN 0.648 nan 8.240 nan 0.000 0.438 94 T N 2.542 117.149 114.554 0.088 0.000 2.922 94 T HA 0.589 4.938 4.350 -0.001 0.000 0.285 94 T C -0.028 174.700 174.700 0.047 0.000 1.005 94 T CA -0.755 61.378 62.100 0.055 0.000 1.061 94 T CB 0.990 69.885 68.868 0.046 0.000 1.007 94 T HN 0.623 nan 8.240 nan 0.000 0.502 95 R N 1.970 122.486 120.500 0.028 0.000 2.358 95 R HA 0.444 4.784 4.340 -0.001 0.000 0.309 95 R C -1.319 174.986 176.300 0.007 0.000 1.026 95 R CA -0.594 55.519 56.100 0.023 0.000 0.909 95 R CB -0.305 30.007 30.300 0.020 0.000 1.153 95 R HN 0.406 nan 8.270 nan 0.000 0.515 96 I N 7.187 127.754 120.570 -0.006 0.000 2.396 96 I HA 0.220 4.389 4.170 -0.001 0.000 0.289 96 I C -1.720 174.390 176.117 -0.011 0.000 1.056 96 I CA -2.245 59.040 61.300 -0.026 0.000 1.365 96 I CB 0.678 38.633 38.000 -0.075 0.000 1.407 96 I HN 0.498 nan 8.210 nan 0.000 0.509 97 P HA 0.122 nan 4.420 nan 0.000 0.272 97 P C -0.506 176.793 177.300 -0.002 0.000 1.223 97 P CA -0.438 62.662 63.100 -0.000 0.000 0.784 97 P CB 0.649 32.349 31.700 0.000 0.000 0.923 98 A N 1.768 124.590 122.820 0.003 0.000 2.507 98 A HA 0.394 4.714 4.320 -0.001 0.000 0.235 98 A C 1.576 179.156 177.584 -0.006 0.000 1.070 98 A CA 0.942 52.979 52.037 0.001 0.000 0.768 98 A CB -1.413 17.590 19.000 0.005 0.000 1.011 98 A HN 0.887 nan 8.150 nan 0.000 0.502 99 G N -0.193 108.599 108.800 -0.012 0.000 2.417 99 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.233 99 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.233 99 G C 1.238 176.135 174.900 -0.005 0.000 1.103 99 G CA 0.991 46.080 45.100 -0.018 0.000 0.647 99 G HN 0.907 nan 8.290 nan 0.000 0.512 100 E N 0.640 120.841 120.200 0.001 0.000 2.113 100 E HA -0.176 4.174 4.350 -0.001 0.000 0.210 100 E C 1.391 178.019 176.600 0.046 0.000 1.040 100 E CA 1.534 57.942 56.400 0.013 0.000 0.847 100 E CB -0.122 29.576 29.700 -0.003 0.000 0.755 100 E HN 0.620 nan 8.360 nan 0.000 0.459 101 M N 1.026 120.660 119.600 0.056 0.000 2.264 101 M HA 0.192 4.671 4.480 -0.001 0.000 0.352 101 M C -0.248 176.124 176.300 0.121 0.000 1.173 101 M CA -0.457 54.936 55.300 0.155 0.000 1.075 101 M CB 1.220 33.892 32.600 0.121 0.000 1.621 101 M HN 0.045 nan 8.290 nan 0.000 0.457 102 L N 4.930 126.231 121.223 0.130 0.000 2.559 102 L HA -0.068 4.272 4.340 -0.001 0.000 0.282 102 L C 0.533 177.260 176.870 -0.240 0.000 1.232 102 L CA 0.457 55.170 54.840 -0.210 0.000 0.885 102 L CB 0.293 41.929 42.059 -0.705 0.000 1.131 102 L HN 0.838 nan 8.230 nan 0.000 0.498 103 E N 0.973 120.988 120.200 -0.307 0.000 2.735 103 E HA -0.214 4.135 4.350 -0.001 0.000 0.261 103 E C -0.308 176.220 176.600 -0.120 0.000 1.137 103 E CA 1.212 57.439 56.400 -0.289 0.000 0.754 103 E CB -1.821 27.506 29.700 -0.622 0.000 1.352 103 E HN 0.706 nan 8.360 nan 0.000 0.430 104 T N -0.233 114.283 114.554 -0.063 0.000 2.824 104 T HA 0.578 4.927 4.350 -0.001 0.000 0.282 104 T C 0.652 175.338 174.700 -0.024 0.000 0.993 104 T CA -0.146 61.930 62.100 -0.040 0.000 0.967 104 T CB 2.079 70.917 68.868 -0.050 0.000 0.960 104 T HN 0.212 nan 8.240 nan 0.000 0.441 105 G N 1.413 110.217 108.800 0.006 0.000 2.588 105 G HA2 0.444 4.404 3.960 -0.001 0.000 0.278 105 G HA3 0.444 4.404 3.960 -0.001 0.000 0.278 105 G C 0.046 174.964 174.900 0.029 0.000 1.307 105 G CA -0.776 44.341 45.100 0.027 0.000 1.016 105 G HN 0.879 nan 8.290 nan 0.000 0.503 106 E N -1.181 119.041 120.200 0.037 0.000 2.458 106 E HA 0.278 4.628 4.350 -0.001 0.000 0.264 106 E C -0.517 176.124 176.600 0.067 0.000 1.097 106 E CA 0.218 56.640 56.400 0.036 0.000 0.973 106 E CB 0.267 29.987 29.700 0.033 0.000 0.963 106 E HN 0.529 nan 8.360 nan 0.000 0.451 107 R N 0.544 121.078 120.500 0.056 0.000 2.566 107 R HA 0.403 4.742 4.340 -0.001 0.000 0.271 107 R C -1.518 174.832 176.300 0.082 0.000 1.071 107 R CA -0.964 55.196 56.100 0.100 0.000 0.915 107 R CB 1.493 31.844 30.300 0.086 0.000 1.228 107 R HN 0.313 nan 8.270 nan 0.000 0.449 108 V N 2.857 122.841 119.914 0.118 0.000 2.488 108 V HA 0.363 4.482 4.120 -0.001 0.000 0.277 108 V C 0.296 176.513 176.094 0.205 0.000 1.046 108 V CA -0.119 62.254 62.300 0.122 0.000 0.986 108 V CB 0.960 32.838 31.823 0.092 0.000 0.989 108 V HN 0.609 nan 8.190 nan 0.000 0.475 109 R N 5.157 125.777 120.500 0.200 0.000 2.621 109 R HA 0.692 5.031 4.340 -0.001 0.000 0.292 109 R C -1.344 175.169 176.300 0.356 0.000 0.969 109 R CA -0.433 55.814 56.100 0.245 0.000 0.887 109 R CB 1.872 32.202 30.300 0.050 0.000 1.180 109 R HN 0.672 nan 8.270 nan 0.000 0.450 110 F N -0.473 119.514 119.950 0.061 0.000 2.824 110 F HA 0.609 5.135 4.527 -0.001 0.000 0.330 110 F C -1.145 174.711 175.800 0.093 0.000 1.175 110 F CA -1.128 56.908 58.000 0.061 0.000 0.974 110 F CB 1.493 40.519 39.000 0.042 0.000 1.430 110 F HN 0.385 nan 8.300 nan 0.000 0.507 111 E N 1.234 121.491 120.200 0.095 0.000 2.248 111 E HA 0.522 4.872 4.350 -0.001 0.000 0.267 111 E C -1.611 175.036 176.600 0.078 0.000 0.877 111 E CA -0.797 55.604 56.400 0.001 0.000 0.759 111 E CB 2.209 31.942 29.700 0.055 0.000 1.182 111 E HN 0.696 nan 8.360 nan 0.000 0.418 112 L N 4.653 125.904 121.223 0.047 0.000 2.439 112 L HA 0.307 4.646 4.340 -0.001 0.000 0.259 112 L C -1.705 175.217 176.870 0.087 0.000 1.129 112 L CA -1.910 52.994 54.840 0.107 0.000 0.803 112 L CB 0.688 42.816 42.059 0.114 0.000 1.161 112 L HN 0.531 nan 8.230 nan 0.000 0.462 113 P HA -0.101 nan 4.420 nan 0.000 0.230 113 P C 1.054 178.374 177.300 0.034 0.000 1.158 113 P CA 0.693 63.822 63.100 0.048 0.000 0.769 113 P CB 0.204 31.930 31.700 0.043 0.000 0.807 114 S N -2.299 113.434 115.700 0.056 0.000 2.593 114 S HA 0.275 4.745 4.470 -0.001 0.000 0.217 114 S C 1.705 176.284 174.600 -0.034 0.000 0.966 114 S CA 0.453 58.709 58.200 0.093 0.000 0.914 114 S CB -0.992 62.363 63.200 0.258 0.000 0.776 114 S HN 0.251 nan 8.310 nan 0.000 0.523 115 G N 0.712 109.494 108.800 -0.031 0.000 2.199 115 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.254 115 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.254 115 G C -0.120 174.693 174.900 -0.144 0.000 0.982 115 G CA 0.264 45.297 45.100 -0.112 0.000 0.632 115 G HN 0.731 nan 8.290 nan 0.000 0.529 116 H N -0.314 118.807 119.070 0.085 0.000 2.505 116 H HA 0.673 5.228 4.556 -0.001 0.000 0.351 116 H C 0.695 176.045 175.328 0.038 0.000 1.151 116 H CA -0.354 55.747 56.048 0.089 0.000 1.339 116 H CB 0.919 30.772 29.762 0.151 0.000 1.483 116 H HN 0.216 nan 8.280 nan 0.000 0.558 117 L N 3.241 124.570 121.223 0.176 0.000 2.275 117 L HA 0.292 4.631 4.340 -0.001 0.000 0.288 117 L C -0.578 176.332 176.870 0.067 0.000 1.046 117 L CA -0.536 54.347 54.840 0.071 0.000 0.805 117 L CB 0.638 42.777 42.059 0.133 0.000 1.193 117 L HN 0.400 nan 8.230 nan 0.000 0.426 118 I N 2.686 123.131 120.570 -0.208 0.000 2.530 118 I HA 0.444 4.613 4.170 -0.001 0.000 0.297 118 I C 0.049 176.163 176.117 -0.006 0.000 1.011 118 I CA -0.562 60.667 61.300 -0.118 0.000 1.107 118 I CB 1.830 39.597 38.000 -0.388 0.000 1.285 118 I HN 0.641 nan 8.210 nan 0.000 0.436 119 E N 4.319 124.664 120.200 0.242 0.000 2.281 119 E HA 0.727 5.076 4.350 -0.001 0.000 0.262 119 E C -1.497 175.340 176.600 0.394 0.000 0.933 119 E CA -0.998 55.570 56.400 0.280 0.000 0.809 119 E CB 3.011 32.839 29.700 0.214 0.000 1.242 119 E HN 0.168 nan 8.360 nan 0.000 0.418 120 L N 1.983 123.413 121.223 0.344 0.000 2.470 120 L HA 0.397 4.737 4.340 -0.001 0.000 0.268 120 L C -1.494 175.526 176.870 0.250 0.000 0.964 120 L CA -0.645 54.355 54.840 0.267 0.000 0.839 120 L CB 1.292 43.473 42.059 0.204 0.000 1.276 120 L HN 0.519 nan 8.230 nan 0.000 0.403 121 Y N 1.338 121.661 120.300 0.039 0.000 2.597 121 Y HA 0.829 5.378 4.550 -0.001 0.000 0.340 121 Y C -0.107 175.799 175.900 0.010 0.000 1.097 121 Y CA -0.789 57.318 58.100 0.011 0.000 1.037 121 Y CB 1.535 39.986 38.460 -0.016 0.000 1.305 121 Y HN 0.417 nan 8.280 nan 0.000 0.463 122 A N 0.297 123.176 122.820 0.099 0.000 2.324 122 A HA 0.401 4.720 4.320 -0.001 0.000 0.220 122 A C -0.106 177.535 177.584 0.094 0.000 1.209 122 A CA 0.074 52.120 52.037 0.016 0.000 0.918 122 A CB 0.027 19.040 19.000 0.021 0.000 0.959 122 A HN 0.755 nan 8.150 nan 0.000 0.507 123 E N -0.433 119.904 120.200 0.229 0.000 2.293 123 E HA 0.594 4.943 4.350 -0.001 0.000 0.270 123 E C -1.139 175.607 176.600 0.244 0.000 0.879 123 E CA -0.640 55.874 56.400 0.189 0.000 0.756 123 E CB 2.235 31.998 29.700 0.104 0.000 1.208 123 E HN 0.231 nan 8.360 nan 0.000 0.428 124 K N 1.377 121.886 120.400 0.182 0.000 2.580 124 K HA 0.187 4.506 4.320 -0.001 0.000 0.258 124 K C -1.384 175.283 176.600 0.112 0.000 0.936 124 K CA -0.425 55.946 56.287 0.140 0.000 0.852 124 K CB 1.788 34.419 32.500 0.219 0.000 1.329 124 K HN 0.447 nan 8.250 nan 0.000 0.430 125 T N 2.494 117.089 114.554 0.069 0.000 2.871 125 T HA -0.044 4.305 4.350 -0.001 0.000 0.296 125 T C 0.055 174.821 174.700 0.110 0.000 0.998 125 T CA 0.130 62.269 62.100 0.065 0.000 1.162 125 T CB -0.125 68.751 68.868 0.012 0.000 0.947 125 T HN 0.576 nan 8.240 nan 0.000 0.536 126 C N 6.167 125.517 119.300 0.084 0.000 2.383 126 C HA 0.326 4.785 4.460 -0.001 0.000 0.350 126 C C 1.674 176.711 174.990 0.078 0.000 1.173 126 C CA -0.572 58.494 59.018 0.080 0.000 1.645 126 C CB -1.855 25.920 27.740 0.058 0.000 2.221 126 C HN 0.835 nan 8.230 nan 0.000 0.528 127 V N 6.346 126.317 119.914 0.094 0.000 3.052 127 V HA 0.303 4.423 4.120 -0.001 0.000 0.254 127 V C 1.639 177.770 176.094 0.061 0.000 1.100 127 V CA 1.761 64.111 62.300 0.084 0.000 1.112 127 V CB -1.038 30.843 31.823 0.097 0.000 0.738 127 V HN 1.414 nan 8.190 nan 0.000 0.469 128 G N 1.399 110.233 108.800 0.056 0.000 2.631 128 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.504 128 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.504 128 G C -0.016 174.917 174.900 0.056 0.000 1.306 128 G CA -0.005 45.126 45.100 0.052 0.000 0.897 128 G HN 0.660 nan 8.290 nan 0.000 0.520 129 N N -0.211 118.532 118.700 0.071 0.000 2.389 129 N HA 0.413 5.153 4.740 -0.001 0.000 0.260 129 N C 1.402 177.019 175.510 0.179 0.000 1.191 129 N CA 0.459 53.576 53.050 0.111 0.000 0.885 129 N CB 0.813 39.348 38.487 0.080 0.000 1.162 129 N HN 2.274 nan 8.380 nan 0.000 0.512 130 G N 0.809 109.682 108.800 0.122 0.000 2.180 130 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.263 130 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.263 130 G C -0.102 174.865 174.900 0.111 0.000 0.989 130 G CA 0.545 45.709 45.100 0.108 0.000 0.692 130 G HN 0.507 nan 8.290 nan 0.000 0.526 131 I N 0.038 120.682 120.570 0.124 0.000 2.740 131 I HA 0.469 4.638 4.170 -0.001 0.000 0.303 131 I C 0.924 177.094 176.117 0.089 0.000 1.044 131 I CA -0.815 60.555 61.300 0.118 0.000 1.064 131 I CB 1.973 40.070 38.000 0.162 0.000 1.249 131 I HN 0.142 nan 8.210 nan 0.000 0.433 132 S N 2.261 118.006 115.700 0.076 0.000 2.569 132 S HA 0.004 4.473 4.470 -0.001 0.000 0.274 132 S C 0.761 175.396 174.600 0.058 0.000 1.353 132 S CA 0.283 58.519 58.200 0.059 0.000 1.023 132 S CB 0.526 63.757 63.200 0.051 0.000 0.876 132 S HN 0.643 nan 8.310 nan 0.000 0.540 133 E N 0.851 121.079 120.200 0.048 0.000 2.474 133 E HA 0.211 4.560 4.350 -0.001 0.000 0.194 133 E C -0.371 176.253 176.600 0.040 0.000 1.041 133 E CA -0.019 56.408 56.400 0.044 0.000 0.874 133 E CB 0.840 30.562 29.700 0.038 0.000 0.914 133 E HN 0.281 nan 8.360 nan 0.000 0.498 134 V N 1.600 121.537 119.914 0.038 0.000 2.483 134 V HA 0.232 4.351 4.120 -0.001 0.000 0.297 134 V C -1.218 174.898 176.094 0.036 0.000 1.027 134 V CA -0.783 61.537 62.300 0.033 0.000 0.855 134 V CB 1.159 32.999 31.823 0.027 0.000 0.995 134 V HN 0.271 nan 8.190 nan 0.000 0.424 135 N N 4.570 123.292 118.700 0.036 0.000 2.714 135 N HA -0.110 4.630 4.740 -0.001 0.000 0.253 135 N C -2.307 173.231 175.510 0.047 0.000 1.024 135 N CA 0.978 54.050 53.050 0.037 0.000 0.726 135 N CB -1.163 37.341 38.487 0.029 0.000 0.908 135 N HN 0.733 nan 8.380 nan 0.000 0.542 136 P HA 0.114 nan 4.420 nan 0.000 0.262 136 P C 0.167 177.517 177.300 0.083 0.000 1.182 136 P CA 0.124 63.270 63.100 0.077 0.000 0.761 136 P CB 0.498 32.251 31.700 0.088 0.000 0.795 137 A N 6.743 129.617 122.820 0.090 0.000 2.555 137 A HA 0.117 4.436 4.320 -0.001 0.000 0.233 137 A C -0.437 177.220 177.584 0.122 0.000 1.060 137 A CA -0.707 51.385 52.037 0.091 0.000 0.759 137 A CB -0.952 18.110 19.000 0.103 0.000 0.995 137 A HN 0.519 nan 8.150 nan 0.000 0.506 138 P HA -0.020 nan 4.420 nan 0.000 0.228 138 P C 0.051 177.507 177.300 0.260 0.000 1.151 138 P CA 1.342 64.516 63.100 0.123 0.000 0.770 138 P CB -0.123 31.602 31.700 0.042 0.000 0.786 139 W N 0.496 121.797 121.300 0.002 0.000 3.370 139 W HA 0.271 4.930 4.660 -0.001 0.000 0.304 139 W C -2.236 174.239 176.519 -0.074 0.000 1.161 139 W CA -0.996 56.327 57.345 -0.037 0.000 1.132 139 W CB 0.331 29.765 29.460 -0.043 0.000 1.377 139 W HN -0.206 nan 8.180 nan 0.000 0.568 140 N N 2.122 120.961 118.700 0.232 0.000 2.312 140 N HA 0.523 5.263 4.740 -0.001 0.000 0.296 140 N C 0.183 175.283 175.510 -0.683 0.000 1.193 140 N CA -0.060 53.024 53.050 0.057 0.000 0.773 140 N CB 1.589 40.038 38.487 -0.062 0.000 1.435 140 N HN 0.721 nan 8.380 nan 0.000 0.484 141 A N 0.353 122.973 122.820 -0.333 0.000 2.121 141 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 141 A C 1.974 179.288 177.584 -0.451 0.000 1.154 141 A CA 1.312 53.094 52.037 -0.425 0.000 0.679 141 A CB -0.636 18.329 19.000 -0.057 0.000 0.795 141 A HN 0.820 nan 8.150 nan 0.000 0.458 142 Q N -0.558 118.967 119.800 -0.459 0.000 2.167 142 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 142 Q C 2.214 177.764 176.000 -0.749 0.000 0.970 142 Q CA 1.270 56.800 55.803 -0.454 0.000 0.855 142 Q CB -0.134 28.395 28.738 -0.347 0.000 0.911 142 Q HN 0.653 nan 8.270 nan 0.000 0.438 143 R N 0.223 120.029 120.500 -1.158 0.000 2.200 143 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 143 R C 0.343 176.238 176.300 -0.675 0.000 1.127 143 R CA 1.313 56.660 56.100 -1.256 0.000 0.989 143 R CB 0.206 29.779 30.300 -1.213 0.000 0.869 143 R HN 0.279 nan 8.270 nan 0.000 0.459 144 E N -1.448 118.413 120.200 -0.566 0.000 2.693 144 E HA 0.008 4.357 4.350 -0.001 0.000 0.214 144 E C -0.992 175.469 176.600 -0.231 0.000 0.990 144 E CA -0.160 56.025 56.400 -0.357 0.000 1.047 144 E CB 0.682 30.166 29.700 -0.360 0.000 1.039 144 E HN 0.231 nan 8.360 nan 0.000 0.475 145 H N 0.683 119.580 119.070 -0.289 0.000 2.872 145 H HA 0.369 4.925 4.556 -0.001 0.000 0.273 145 H C 0.705 175.923 175.328 -0.183 0.000 1.205 145 H CA 0.885 56.811 56.048 -0.203 0.000 1.342 145 H CB -0.167 29.488 29.762 -0.179 0.000 1.469 145 H HN 0.316 nan 8.280 nan 0.000 0.487 146 G N 3.584 112.146 108.800 -0.397 0.000 2.645 146 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.239 146 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.239 146 G C 1.121 175.893 174.900 -0.213 0.000 1.331 146 G CA -0.054 44.851 45.100 -0.325 0.000 0.890 146 G HN 0.610 nan 8.290 nan 0.000 0.572 147 I N 1.056 121.504 120.570 -0.203 0.000 2.163 147 I HA 0.102 4.271 4.170 -0.001 0.000 0.243 147 I C 2.265 178.337 176.117 -0.075 0.000 1.085 147 I CA 1.999 63.218 61.300 -0.135 0.000 1.347 147 I CB -0.842 37.080 38.000 -0.131 0.000 1.044 147 I HN 2.276 nan 8.210 nan 0.000 0.408 148 A N 0.480 123.264 122.820 -0.060 0.000 2.546 148 A HA -0.103 4.216 4.320 -0.001 0.000 0.295 148 A C -1.905 175.804 177.584 0.210 0.000 1.455 148 A CA -0.187 51.904 52.037 0.089 0.000 0.730 148 A CB -2.300 16.722 19.000 0.036 0.000 1.111 148 A HN 0.339 nan 8.150 nan 0.000 0.411 149 P HA 0.307 nan 4.420 nan 0.000 0.271 149 P C 0.802 178.165 177.300 0.105 0.000 1.233 149 P CA -0.208 62.978 63.100 0.143 0.000 0.789 149 P CB 0.601 32.416 31.700 0.191 0.000 0.951 150 I N -0.564 120.018 120.570 0.020 0.000 2.852 150 I HA -0.008 4.162 4.170 -0.001 0.000 0.264 150 I C 1.318 177.325 176.117 -0.184 0.000 1.179 150 I CA 1.384 62.560 61.300 -0.207 0.000 1.480 150 I CB -0.386 37.532 38.000 -0.137 0.000 1.111 150 I HN 0.537 nan 8.210 nan 0.000 0.441 151 Q N -0.691 119.102 119.800 -0.012 0.000 2.702 151 Q HA 0.328 4.667 4.340 -0.001 0.000 0.289 151 Q C -1.307 174.722 176.000 0.049 0.000 0.923 151 Q CA -0.941 54.866 55.803 0.007 0.000 0.787 151 Q CB 1.324 30.041 28.738 -0.036 0.000 1.476 151 Q HN -0.052 nan 8.270 nan 0.000 0.402 152 L N 2.209 123.415 121.223 -0.028 0.000 2.342 152 L HA 0.262 4.602 4.340 -0.001 0.000 0.285 152 L C 0.140 176.948 176.870 -0.103 0.000 1.095 152 L CA 0.746 55.444 54.840 -0.237 0.000 0.843 152 L CB 0.614 42.577 42.059 -0.161 0.000 1.201 152 L HN 0.912 nan 8.230 nan 0.000 0.445 153 D N 2.546 122.903 120.400 -0.071 0.000 2.137 153 D HA -0.018 4.621 4.640 -0.001 0.000 0.202 153 D C 0.342 176.757 176.300 0.192 0.000 0.970 153 D CA 1.730 55.823 54.000 0.154 0.000 0.837 153 D CB 0.279 41.365 40.800 0.477 0.000 0.981 153 D HN 0.821 nan 8.370 nan 0.000 0.475 154 H N -2.787 116.219 119.070 -0.105 0.000 2.864 154 H HA 0.277 4.833 4.556 -0.001 0.000 0.258 154 H C -1.277 173.876 175.328 -0.292 0.000 1.484 154 H CA -0.621 55.330 56.048 -0.161 0.000 1.154 154 H CB 0.037 29.536 29.762 -0.437 0.000 1.849 154 H HN 0.203 nan 8.280 nan 0.000 0.615 155 C N 0.805 119.798 119.300 -0.513 0.000 3.170 155 C HA 0.786 5.245 4.460 -0.001 0.000 0.319 155 C C -1.146 173.403 174.990 -0.734 0.000 1.260 155 C CA -0.874 57.667 59.018 -0.794 0.000 1.374 155 C CB 1.124 28.184 27.740 -1.134 0.000 1.739 155 C HN 0.895 nan 8.230 nan 0.000 0.479 156 L N 2.845 123.574 121.223 -0.824 0.000 2.349 156 L HA 0.773 5.113 4.340 -0.001 0.000 0.278 156 L C -1.509 175.012 176.870 -0.581 0.000 0.996 156 L CA -0.540 53.898 54.840 -0.669 0.000 0.825 156 L CB 1.367 43.160 42.059 -0.445 0.000 1.243 156 L HN 0.725 nan 8.230 nan 0.000 0.412 157 L N 4.961 125.764 121.223 -0.701 0.000 2.331 157 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 157 L C -0.868 176.057 176.870 0.091 0.000 1.022 157 L CA -0.397 54.153 54.840 -0.483 0.000 0.812 157 L CB 1.340 42.728 42.059 -1.119 0.000 1.257 157 L HN 0.381 nan 8.230 nan 0.000 0.435 158 Y N 0.982 121.338 120.300 0.094 0.000 2.328 158 Y HA 0.742 5.291 4.550 -0.001 0.000 0.337 158 Y C 0.636 176.795 175.900 0.432 0.000 0.966 158 Y CA -0.937 57.259 58.100 0.161 0.000 1.136 158 Y CB 1.760 40.148 38.460 -0.119 0.000 1.170 158 Y HN 0.631 nan 8.280 nan 0.000 0.470 159 G N 4.577 113.651 108.800 0.456 0.000 2.506 159 G HA2 0.476 4.435 3.960 -0.001 0.000 0.292 159 G HA3 0.476 4.435 3.960 -0.001 0.000 0.292 159 G C -3.473 171.535 174.900 0.181 0.000 1.425 159 G CA -1.283 44.023 45.100 0.345 0.000 0.788 159 G HN 0.204 nan 8.290 nan 0.000 0.490 160 P HA 0.305 nan 4.420 nan 0.000 0.283 160 P C -0.609 176.700 177.300 0.016 0.000 1.271 160 P CA -0.354 62.766 63.100 0.033 0.000 0.841 160 P CB 1.156 32.857 31.700 0.003 0.000 1.122 161 N N 0.479 119.178 118.700 -0.002 0.000 2.746 161 N HA -0.121 4.618 4.740 -0.001 0.000 0.250 161 N C 0.980 176.469 175.510 -0.035 0.000 1.055 161 N CA 0.205 53.249 53.050 -0.011 0.000 0.699 161 N CB -1.376 37.110 38.487 -0.001 0.000 0.919 161 N HN 0.390 nan 8.380 nan 0.000 0.548 162 I N 0.037 120.581 120.570 -0.044 0.000 2.264 162 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 162 I C 2.593 178.663 176.117 -0.078 0.000 1.111 162 I CA 1.787 63.035 61.300 -0.087 0.000 1.382 162 I CB -1.253 36.711 38.000 -0.059 0.000 1.060 162 I HN 0.447 nan 8.210 nan 0.000 0.418 163 A N 0.644 123.445 122.820 -0.032 0.000 1.908 163 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 163 A C 2.242 179.830 177.584 0.006 0.000 1.181 163 A CA 1.806 53.839 52.037 -0.006 0.000 0.627 163 A CB -0.627 18.377 19.000 0.007 0.000 0.818 163 A HN 0.522 nan 8.150 nan 0.000 0.445 164 E N -0.419 119.785 120.200 0.006 0.000 2.038 164 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 164 E C 2.010 178.629 176.600 0.031 0.000 1.000 164 E CA 1.411 57.836 56.400 0.041 0.000 0.803 164 E CB -0.431 29.294 29.700 0.042 0.000 0.750 164 E HN 0.374 nan 8.360 nan 0.000 0.448 165 V N 1.585 121.468 119.914 -0.052 0.000 2.332 165 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 165 V C 2.548 178.624 176.094 -0.030 0.000 1.055 165 V CA 2.087 64.319 62.300 -0.113 0.000 1.038 165 V CB -0.627 30.900 31.823 -0.493 0.000 0.651 165 V HN 0.315 nan 8.190 nan 0.000 0.450 166 Q N 0.093 119.851 119.800 -0.070 0.000 1.985 166 Q HA -0.282 4.057 4.340 -0.001 0.000 0.207 166 Q C 2.416 178.464 176.000 0.079 0.000 0.996 166 Q CA 2.129 57.934 55.803 0.004 0.000 0.851 166 Q CB -0.147 28.597 28.738 0.010 0.000 0.921 166 Q HN 0.569 nan 8.270 nan 0.000 0.418 167 K N -0.103 120.335 120.400 0.063 0.000 2.160 167 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 167 K C 2.068 178.637 176.600 -0.051 0.000 1.047 167 K CA 1.340 57.664 56.287 0.062 0.000 0.930 167 K CB -0.251 32.321 32.500 0.119 0.000 0.720 167 K HN 0.263 nan 8.250 nan 0.000 0.450 168 I N 0.136 120.643 120.570 -0.104 0.000 2.179 168 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 168 I C 2.049 177.962 176.117 -0.340 0.000 1.088 168 I CA 1.394 62.457 61.300 -0.394 0.000 1.357 168 I CB -0.321 37.527 38.000 -0.253 0.000 1.051 168 I HN -0.026 nan 8.210 nan 0.000 0.409 169 F N 0.641 120.465 119.950 -0.209 0.000 2.075 169 F HA -0.240 4.286 4.527 -0.001 0.000 0.297 169 F C 2.843 178.618 175.800 -0.042 0.000 1.113 169 F CA 2.024 59.892 58.000 -0.219 0.000 1.218 169 F CB -1.143 37.673 39.000 -0.307 0.000 0.984 169 F HN 0.159 nan 8.300 nan 0.000 0.472 170 T N -3.365 111.295 114.554 0.177 0.000 3.067 170 T HA -0.018 4.331 4.350 -0.001 0.000 0.261 170 T C 1.608 176.360 174.700 0.087 0.000 1.110 170 T CA 1.069 63.279 62.100 0.184 0.000 1.113 170 T CB -0.135 68.847 68.868 0.190 0.000 0.917 170 T HN 0.306 nan 8.240 nan 0.000 0.499 171 E N -0.126 120.070 120.200 -0.007 0.000 2.340 171 E HA 0.165 4.514 4.350 -0.001 0.000 0.198 171 E C 1.681 178.210 176.600 -0.117 0.000 0.961 171 E CA 0.130 56.508 56.400 -0.038 0.000 0.905 171 E CB 0.614 30.304 29.700 -0.017 0.000 0.884 171 E HN 0.338 nan 8.360 nan 0.000 0.491 172 V N 0.431 120.202 119.914 -0.239 0.000 3.151 172 V HA -0.008 4.112 4.120 -0.001 0.000 0.241 172 V C 1.235 177.212 176.094 -0.195 0.000 1.173 172 V CA 0.462 62.599 62.300 -0.272 0.000 1.154 172 V CB 0.459 31.990 31.823 -0.487 0.000 0.898 172 V HN 0.217 nan 8.190 nan 0.000 0.473 173 L N 0.828 121.944 121.223 -0.179 0.000 2.607 173 L HA 0.420 4.759 4.340 -0.001 0.000 0.228 173 L C 1.689 178.665 176.870 0.176 0.000 1.123 173 L CA 1.244 56.054 54.840 -0.050 0.000 0.890 173 L CB -1.158 40.774 42.059 -0.211 0.000 1.103 173 L HN 0.549 nan 8.230 nan 0.000 0.468 174 G N 0.189 109.070 108.800 0.136 0.000 2.249 174 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.273 174 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.273 174 G C 0.166 175.198 174.900 0.220 0.000 1.036 174 G CA 0.189 45.372 45.100 0.138 0.000 0.824 174 G HN 0.191 nan 8.290 nan 0.000 0.504 175 F N -0.542 119.479 119.950 0.117 0.000 2.321 175 F HA 0.809 5.335 4.527 -0.001 0.000 0.318 175 F C 0.738 176.722 175.800 0.306 0.000 1.129 175 F CA -0.440 57.679 58.000 0.198 0.000 1.074 175 F CB 0.832 39.964 39.000 0.219 0.000 1.432 175 F HN 0.383 nan 8.300 nan 0.000 0.502 176 Y N -1.703 118.771 120.300 0.291 0.000 2.624 176 Y HA 0.548 5.099 4.550 0.000 0.000 0.334 176 Y C -1.955 174.075 175.900 0.216 0.000 1.155 176 Y CA -1.583 56.640 58.100 0.205 0.000 1.046 176 Y CB 0.630 39.174 38.460 0.140 0.000 1.316 176 Y HN 0.413 nan 8.280 nan 0.000 0.457 177 L N 3.268 124.631 121.223 0.234 0.000 2.319 177 L HA 0.289 4.629 4.340 -0.001 0.000 0.280 177 L C 0.130 177.096 176.870 0.161 0.000 1.099 177 L CA -0.363 54.570 54.840 0.155 0.000 0.828 177 L CB 1.489 43.659 42.059 0.185 0.000 1.150 177 L HN 0.919 nan 8.230 nan 0.000 0.442 178 V N 2.836 122.808 119.914 0.096 0.000 2.908 178 V HA 0.184 4.303 4.120 -0.001 0.000 0.240 178 V C 0.432 176.657 176.094 0.219 0.000 1.117 178 V CA 0.551 62.953 62.300 0.170 0.000 1.133 178 V CB 0.256 32.126 31.823 0.078 0.000 0.857 178 V HN 0.720 nan 8.190 nan 0.000 0.478 179 E N 0.573 120.901 120.200 0.214 0.000 2.356 179 E HA 0.575 4.925 4.350 -0.001 0.000 0.275 179 E C -1.148 175.641 176.600 0.316 0.000 0.904 179 E CA -0.791 55.727 56.400 0.197 0.000 0.757 179 E CB 2.856 32.562 29.700 0.011 0.000 1.232 179 E HN 0.240 nan 8.360 nan 0.000 0.442 180 R N 0.121 120.781 120.500 0.267 0.000 2.808 180 R HA 0.625 4.964 4.340 -0.001 0.000 0.272 180 R C -1.657 174.795 176.300 0.254 0.000 0.995 180 R CA -0.739 55.547 56.100 0.310 0.000 0.917 180 R CB 1.153 31.570 30.300 0.195 0.000 1.217 180 R HN 0.275 nan 8.270 nan 0.000 0.471 181 V N 2.945 122.987 119.914 0.214 0.000 2.378 181 V HA 0.268 4.387 4.120 -0.001 0.000 0.288 181 V C 0.134 176.271 176.094 0.072 0.000 1.016 181 V CA -0.954 61.381 62.300 0.058 0.000 0.840 181 V CB 1.301 32.930 31.823 -0.325 0.000 0.994 181 V HN 0.542 nan 8.190 nan 0.000 0.431 182 L N 3.913 125.220 121.223 0.140 0.000 2.474 182 L HA 0.348 4.688 4.340 -0.001 0.000 0.259 182 L C 0.961 177.969 176.870 0.230 0.000 1.232 182 L CA 0.819 55.748 54.840 0.149 0.000 0.821 182 L CB 0.868 43.013 42.059 0.144 0.000 1.108 182 L HN 0.894 nan 8.230 nan 0.000 0.495 183 S N 0.595 116.359 115.700 0.106 0.000 2.690 183 S HA 0.524 4.994 4.470 -0.001 0.000 0.291 183 S C -1.837 172.680 174.600 -0.140 0.000 1.138 183 S CA -1.129 57.031 58.200 -0.066 0.000 1.013 183 S CB 1.241 64.379 63.200 -0.103 0.000 1.053 183 S HN 0.545 nan 8.310 nan 0.000 0.539 184 P HA -0.137 nan 4.420 nan 0.000 0.217 184 P C 0.017 177.280 177.300 -0.061 0.000 1.162 184 P CA 1.719 64.687 63.100 -0.221 0.000 0.901 184 P CB -0.122 31.385 31.700 -0.322 0.000 0.793 185 D N -4.486 115.864 120.400 -0.083 0.000 2.692 185 D HA 0.351 4.991 4.640 -0.001 0.000 0.290 185 D C -0.136 176.141 176.300 -0.039 0.000 1.281 185 D CA 0.281 54.261 54.000 -0.034 0.000 0.804 185 D CB 1.185 41.972 40.800 -0.020 0.000 1.331 185 D HN 0.169 nan 8.370 nan 0.000 0.432 186 G N 1.470 110.258 108.800 -0.020 0.000 2.246 186 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.273 186 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.273 186 G C -0.417 174.474 174.900 -0.016 0.000 1.055 186 G CA 0.429 45.518 45.100 -0.017 0.000 0.851 186 G HN 0.486 nan 8.290 nan 0.000 0.500 187 D N 0.718 121.114 120.400 -0.006 0.000 2.982 187 D HA 0.329 4.969 4.640 -0.001 0.000 0.222 187 D C 1.073 177.379 176.300 0.009 0.000 1.124 187 D CA 1.684 55.687 54.000 0.005 0.000 0.810 187 D CB 0.374 41.185 40.800 0.018 0.000 1.152 187 D HN 0.853 nan 8.370 nan 0.000 0.538 188 S N 1.285 116.991 115.700 0.009 0.000 2.840 188 S HA 0.547 5.016 4.470 -0.001 0.000 0.307 188 S C -1.172 173.442 174.600 0.023 0.000 1.180 188 S CA -1.154 57.054 58.200 0.013 0.000 0.846 188 S CB 1.877 65.077 63.200 0.000 0.000 1.233 188 S HN 0.155 nan 8.310 nan 0.000 0.548 189 D N 1.246 121.659 120.400 0.021 0.000 2.392 189 D HA 0.328 4.967 4.640 -0.001 0.000 0.228 189 D C 0.528 176.827 176.300 -0.001 0.000 1.074 189 D CA -0.481 53.535 54.000 0.026 0.000 0.838 189 D CB 1.328 42.150 40.800 0.036 0.000 1.067 189 D HN 0.327 nan 8.370 nan 0.000 0.511 190 M N 0.748 120.349 119.600 0.002 0.000 2.476 190 M HA 0.090 4.569 4.480 -0.001 0.000 0.262 190 M C 0.892 177.115 176.300 -0.128 0.000 1.079 190 M CA 0.694 55.984 55.300 -0.016 0.000 1.104 190 M CB -0.107 32.554 32.600 0.102 0.000 1.409 190 M HN 0.395 nan 8.290 nan 0.000 0.467 191 G N 0.990 109.709 108.800 -0.135 0.000 2.755 191 G HA2 0.605 4.564 3.960 -0.001 0.000 0.297 191 G HA3 0.605 4.564 3.960 -0.001 0.000 0.297 191 G C -1.347 173.501 174.900 -0.087 0.000 1.441 191 G CA -0.718 44.245 45.100 -0.227 0.000 0.964 191 G HN 0.276 nan 8.290 nan 0.000 0.540 192 I N -2.370 117.978 120.570 -0.369 0.000 2.647 192 I HA 0.708 4.877 4.170 -0.001 0.000 0.295 192 I C -1.275 174.635 176.117 -0.344 0.000 1.078 192 I CA -1.415 59.831 61.300 -0.090 0.000 1.048 192 I CB 2.664 40.647 38.000 -0.029 0.000 1.239 192 I HN 0.480 nan 8.210 nan 0.000 0.421 193 W N 6.508 127.764 121.300 -0.073 0.000 2.336 193 W HA 0.553 5.212 4.660 -0.002 0.000 0.315 193 W C -1.362 175.123 176.519 -0.056 0.000 1.016 193 W CA -0.602 56.668 57.345 -0.125 0.000 1.318 193 W CB 1.975 31.262 29.460 -0.289 0.000 1.247 193 W HN 0.324 nan 8.180 nan 0.000 0.414 194 L N 2.955 124.239 121.223 0.101 0.000 2.295 194 L HA 0.435 4.775 4.340 -0.001 0.000 0.285 194 L C 0.485 177.464 176.870 0.183 0.000 1.035 194 L CA -0.309 54.604 54.840 0.123 0.000 0.806 194 L CB 1.655 43.785 42.059 0.118 0.000 1.214 194 L HN 0.160 nan 8.230 nan 0.000 0.426 195 S N 1.167 116.821 115.700 -0.077 0.000 2.500 195 S HA 0.419 4.888 4.470 -0.001 0.000 0.301 195 S C 0.142 174.542 174.600 -0.333 0.000 1.092 195 S CA -0.802 57.259 58.200 -0.231 0.000 1.030 195 S CB 1.300 64.216 63.200 -0.474 0.000 1.031 195 S HN 0.789 nan 8.310 nan 0.000 0.483 196 C N 2.745 121.703 119.300 -0.570 0.000 2.742 196 C HA 0.748 5.207 4.460 -0.001 0.000 0.283 196 C C 0.687 175.495 174.990 -0.303 0.000 1.451 196 C CA 0.075 58.618 59.018 -0.792 0.000 1.785 196 C CB -2.331 24.266 27.740 -1.904 0.000 2.664 196 C HN 0.783 nan 8.230 nan 0.000 0.544 197 S N -0.483 115.154 115.700 -0.104 0.000 3.407 197 S HA 0.382 4.851 4.470 -0.001 0.000 0.315 197 S C 0.061 174.641 174.600 -0.034 0.000 1.211 197 S CA 0.109 58.250 58.200 -0.098 0.000 1.148 197 S CB -0.119 62.953 63.200 -0.213 0.000 1.511 197 S HN 0.663 nan 8.310 nan 0.000 0.604 198 H N 0.336 119.307 119.070 -0.165 0.000 2.488 198 H HA 0.527 5.083 4.556 -0.001 0.000 0.294 198 H C -0.529 174.669 175.328 -0.216 0.000 1.088 198 H CA -0.582 55.249 56.048 -0.362 0.000 1.086 198 H CB -0.197 29.020 29.762 -0.908 0.000 1.569 198 H HN 0.275 nan 8.280 nan 0.000 0.548 199 K N 0.850 121.130 120.400 -0.200 0.000 2.118 199 K HA 0.193 4.512 4.320 -0.001 0.000 0.267 199 K C 1.130 177.652 176.600 -0.130 0.000 0.991 199 K CA -0.494 55.706 56.287 -0.144 0.000 0.916 199 K CB 2.743 35.173 32.500 -0.118 0.000 1.041 199 K HN -0.124 nan 8.250 nan 0.000 0.455 200 V N 1.948 121.757 119.914 -0.174 0.000 2.278 200 V HA -0.235 3.884 4.120 -0.001 0.000 0.251 200 V C 0.726 176.818 176.094 -0.002 0.000 1.062 200 V CA 1.579 63.738 62.300 -0.235 0.000 1.038 200 V CB -1.063 30.572 31.823 -0.312 0.000 0.646 200 V HN 0.888 nan 8.190 nan 0.000 0.447 201 H N -2.404 116.565 119.070 -0.169 0.000 3.112 201 H HA 0.316 4.872 4.556 -0.001 0.000 0.347 201 H C -0.876 174.412 175.328 -0.067 0.000 1.188 201 H CA -1.021 54.956 56.048 -0.117 0.000 1.240 201 H CB 0.819 30.544 29.762 -0.061 0.000 1.920 201 H HN 0.061 nan 8.280 nan 0.000 0.535 202 D N 2.028 122.456 120.400 0.047 0.000 2.379 202 D HA 0.271 4.910 4.640 -0.001 0.000 0.208 202 D C 0.448 176.904 176.300 0.260 0.000 1.065 202 D CA 0.464 54.572 54.000 0.180 0.000 0.848 202 D CB 1.520 42.538 40.800 0.364 0.000 0.949 202 D HN 0.475 nan 8.370 nan 0.000 0.509 203 I N -0.306 120.325 120.570 0.102 0.000 2.793 203 I HA 0.436 4.605 4.170 -0.001 0.000 0.295 203 I C -2.189 173.820 176.117 -0.179 0.000 1.610 203 I CA -0.562 60.689 61.300 -0.081 0.000 0.986 203 I CB 1.886 39.895 38.000 0.016 0.000 1.402 203 I HN -0.143 nan 8.210 nan 0.000 0.500 204 A N 4.536 127.030 122.820 -0.543 0.000 2.594 204 A HA 0.884 5.203 4.320 -0.001 0.000 0.295 204 A C -2.126 174.842 177.584 -1.028 0.000 1.071 204 A CA -0.328 51.278 52.037 -0.719 0.000 0.685 204 A CB 1.330 19.742 19.000 -0.979 0.000 1.285 204 A HN 0.471 nan 8.150 nan 0.000 0.405 205 F N 0.143 119.720 119.950 -0.621 0.000 2.578 205 F HA 0.659 5.186 4.527 -0.001 0.000 0.311 205 F C -0.159 175.380 175.800 -0.435 0.000 1.094 205 F CA -0.715 57.021 58.000 -0.440 0.000 0.923 205 F CB 2.634 41.427 39.000 -0.345 0.000 1.230 205 F HN 0.376 nan 8.300 nan 0.000 0.450 206 V N 1.364 121.211 119.914 -0.112 0.000 2.656 206 V HA 0.316 4.435 4.120 -0.001 0.000 0.307 206 V C -0.573 175.408 176.094 -0.188 0.000 1.051 206 V CA -1.010 61.163 62.300 -0.212 0.000 0.893 206 V CB 1.898 33.572 31.823 -0.250 0.000 0.999 206 V HN 0.676 nan 8.190 nan 0.000 0.426 207 E N 3.500 123.631 120.200 -0.115 0.000 2.491 207 E HA 0.070 4.420 4.350 -0.001 0.000 0.250 207 E C -1.479 175.108 176.600 -0.021 0.000 1.061 207 E CA 0.663 57.038 56.400 -0.042 0.000 0.942 207 E CB 0.007 29.697 29.700 -0.017 0.000 0.957 207 E HN 0.480 nan 8.360 nan 0.000 0.480 208 Y N 5.235 125.441 120.300 -0.157 0.000 2.477 208 Y HA 0.360 4.909 4.550 -0.001 0.000 0.347 208 Y C -2.185 173.698 175.900 -0.028 0.000 0.981 208 Y CA -2.584 55.433 58.100 -0.138 0.000 1.033 208 Y CB 2.133 40.481 38.460 -0.186 0.000 1.245 208 Y HN 0.435 nan 8.280 nan 0.000 0.455 209 P HA -0.120 nan 4.420 nan 0.000 0.215 209 P C -0.507 176.636 177.300 -0.262 0.000 1.157 209 P CA 1.370 64.261 63.100 -0.347 0.000 0.868 209 P CB 0.318 31.773 31.700 -0.409 0.000 0.788 210 E N 0.201 120.167 120.200 -0.391 0.000 2.373 210 E HA 0.096 4.445 4.350 -0.001 0.000 0.267 210 E C 0.149 176.825 176.600 0.125 0.000 1.032 210 E CA -0.064 56.313 56.400 -0.038 0.000 0.889 210 E CB 0.199 29.985 29.700 0.143 0.000 0.984 210 E HN 0.129 nan 8.360 nan 0.000 0.425 211 K N 1.204 121.631 120.400 0.045 0.000 2.156 211 K HA 0.675 4.995 4.320 -0.001 0.000 0.250 211 K C 0.555 177.080 176.600 -0.124 0.000 0.955 211 K CA -0.535 55.734 56.287 -0.030 0.000 0.855 211 K CB 1.456 33.921 32.500 -0.058 0.000 1.101 211 K HN 0.523 nan 8.250 nan 0.000 0.434 212 G N 0.710 109.220 108.800 -0.482 0.000 2.143 212 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.248 212 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.248 212 G C -0.401 174.435 174.900 -0.106 0.000 0.991 212 G CA 0.014 44.808 45.100 -0.509 0.000 0.689 212 G HN 0.454 nan 8.290 nan 0.000 0.522 213 K N 0.075 120.531 120.400 0.092 0.000 2.185 213 K HA 0.498 4.817 4.320 -0.001 0.000 0.271 213 K C 0.244 176.996 176.600 0.253 0.000 1.013 213 K CA -0.793 55.623 56.287 0.215 0.000 0.943 213 K CB 1.459 34.117 32.500 0.262 0.000 0.998 213 K HN 0.211 nan 8.250 nan 0.000 0.468 214 L N 3.744 125.017 121.223 0.084 0.000 2.287 214 L HA 0.163 4.502 4.340 -0.001 0.000 0.287 214 L C 0.819 177.617 176.870 -0.120 0.000 1.022 214 L CA -0.084 54.743 54.840 -0.021 0.000 0.814 214 L CB 0.984 43.026 42.059 -0.028 0.000 1.217 214 L HN 0.761 nan 8.230 nan 0.000 0.420 215 H N 5.546 124.414 119.070 -0.336 0.000 2.370 215 H HA 0.155 4.710 4.556 -0.001 0.000 0.304 215 H C -0.225 174.973 175.328 -0.217 0.000 1.055 215 H CA 1.422 57.205 56.048 -0.443 0.000 1.373 215 H CB 0.401 29.797 29.762 -0.610 0.000 1.423 215 H HN 0.729 nan 8.280 nan 0.000 0.533 216 H N -2.767 116.046 119.070 -0.428 0.000 3.057 216 H HA 0.218 4.773 4.556 -0.001 0.000 0.308 216 H C -1.530 173.620 175.328 -0.297 0.000 1.276 216 H CA -0.810 54.982 56.048 -0.427 0.000 1.325 216 H CB -0.195 29.122 29.762 -0.742 0.000 1.963 216 H HN 0.196 nan 8.280 nan 0.000 0.524 217 C N 1.718 120.961 119.300 -0.095 0.000 2.341 217 C HA 0.621 5.081 4.460 -0.001 0.000 0.338 217 C C 0.755 175.682 174.990 -0.105 0.000 1.257 217 C CA -0.116 58.814 59.018 -0.146 0.000 1.883 217 C CB 1.080 28.906 27.740 0.144 0.000 2.334 217 C HN 0.681 nan 8.230 nan 0.000 0.524 218 S N 1.737 117.170 115.700 -0.445 0.000 2.537 218 S HA 0.848 5.317 4.470 -0.001 0.000 0.301 218 S C -1.259 173.104 174.600 -0.396 0.000 1.092 218 S CA -0.364 57.655 58.200 -0.302 0.000 1.048 218 S CB 0.412 63.147 63.200 -0.775 0.000 1.053 218 S HN 0.489 nan 8.310 nan 0.000 0.501 219 F N 2.686 122.761 119.950 0.209 0.000 2.551 219 F HA 0.559 5.086 4.527 -0.001 0.000 0.316 219 F C -0.276 175.659 175.800 0.226 0.000 1.089 219 F CA -0.935 57.171 58.000 0.178 0.000 0.915 219 F CB 1.579 40.642 39.000 0.105 0.000 1.186 219 F HN 0.418 nan 8.300 nan 0.000 0.456 220 L N 3.545 124.909 121.223 0.234 0.000 2.350 220 L HA 0.606 4.945 4.340 -0.001 0.000 0.275 220 L C -1.176 175.670 176.870 -0.039 0.000 1.099 220 L CA -0.206 54.602 54.840 -0.053 0.000 0.808 220 L CB 0.573 42.580 42.059 -0.086 0.000 1.149 220 L HN 0.446 nan 8.230 nan 0.000 0.442 221 L N 2.968 124.100 121.223 -0.151 0.000 2.271 221 L HA 0.488 4.827 4.340 -0.001 0.000 0.265 221 L C 1.197 178.036 176.870 -0.052 0.000 1.013 221 L CA -0.125 54.689 54.840 -0.043 0.000 0.820 221 L CB 1.366 43.416 42.059 -0.014 0.000 1.352 221 L HN 0.618 nan 8.230 nan 0.000 0.443 222 E N -0.240 119.968 120.200 0.014 0.000 2.170 222 E HA 0.078 4.428 4.350 -0.001 0.000 0.191 222 E C -0.175 176.452 176.600 0.045 0.000 0.981 222 E CA 0.604 57.026 56.400 0.036 0.000 0.830 222 E CB 0.512 30.255 29.700 0.072 0.000 0.775 222 E HN 0.631 nan 8.360 nan 0.000 0.470 223 S N -2.111 113.623 115.700 0.056 0.000 2.615 223 S HA 0.103 4.573 4.470 -0.001 0.000 0.268 223 S C -0.047 174.656 174.600 0.171 0.000 1.146 223 S CA -0.894 57.371 58.200 0.109 0.000 0.818 223 S CB 0.038 63.298 63.200 0.101 0.000 1.111 223 S HN 0.339 nan 8.310 nan 0.000 0.465 224 W N 1.056 122.353 121.300 -0.005 0.000 2.350 224 W HA -0.097 4.563 4.660 -0.001 0.000 0.289 224 W C 1.264 177.777 176.519 -0.009 0.000 1.215 224 W CA 1.911 59.252 57.345 -0.007 0.000 1.236 224 W CB -0.006 29.455 29.460 0.001 0.000 1.130 224 W HN 0.968 nan 8.180 nan 0.000 0.541 225 E N -0.333 119.856 120.200 -0.017 0.000 2.216 225 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 225 E C 2.236 178.742 176.600 -0.156 0.000 0.988 225 E CA 0.681 56.985 56.400 -0.159 0.000 0.834 225 E CB 0.001 29.670 29.700 -0.051 0.000 0.772 225 E HN 0.169 nan 8.360 nan 0.000 0.479 226 Q N -0.153 119.599 119.800 -0.080 0.000 2.297 226 Q HA -0.075 4.265 4.340 -0.001 0.000 0.204 226 Q C 2.161 178.097 176.000 -0.107 0.000 0.962 226 Q CA 0.653 56.414 55.803 -0.071 0.000 0.879 226 Q CB 0.237 28.964 28.738 -0.018 0.000 0.947 226 Q HN 0.233 nan 8.270 nan 0.000 0.462 227 V N 1.002 120.825 119.914 -0.151 0.000 2.323 227 V HA -0.215 3.905 4.120 -0.001 0.000 0.244 227 V C 2.308 178.227 176.094 -0.291 0.000 1.041 227 V CA 1.325 63.516 62.300 -0.181 0.000 1.025 227 V CB -0.756 30.972 31.823 -0.158 0.000 0.656 227 V HN 0.262 nan 8.190 nan 0.000 0.451 228 L N 0.937 121.881 121.223 -0.465 0.000 2.081 228 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 228 L C 2.503 179.231 176.870 -0.236 0.000 1.080 228 L CA 2.286 56.881 54.840 -0.409 0.000 0.754 228 L CB -0.791 40.984 42.059 -0.472 0.000 0.893 228 L HN 0.253 nan 8.230 nan 0.000 0.433 229 R N -0.419 119.965 120.500 -0.194 0.000 2.075 229 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 229 R C 2.168 178.397 176.300 -0.118 0.000 1.126 229 R CA 1.299 57.318 56.100 -0.135 0.000 0.963 229 R CB -0.421 29.811 30.300 -0.114 0.000 0.858 229 R HN 0.533 nan 8.270 nan 0.000 0.435 230 A N 0.370 123.121 122.820 -0.114 0.000 1.933 230 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 230 A C 2.311 179.846 177.584 -0.082 0.000 1.175 230 A CA 1.649 53.637 52.037 -0.082 0.000 0.628 230 A CB -1.144 17.824 19.000 -0.052 0.000 0.814 230 A HN 0.590 nan 8.150 nan 0.000 0.444 231 G N -0.009 108.722 108.800 -0.114 0.000 2.453 231 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.215 231 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.215 231 G C 1.196 176.048 174.900 -0.080 0.000 1.201 231 G CA 1.185 46.222 45.100 -0.104 0.000 0.784 231 G HN 0.452 nan 8.290 nan 0.000 0.545 232 D N 0.724 121.069 120.400 -0.092 0.000 2.106 232 D HA -0.114 4.526 4.640 -0.001 0.000 0.191 232 D C 2.577 178.839 176.300 -0.062 0.000 0.997 232 D CA 0.761 54.717 54.000 -0.074 0.000 0.834 232 D CB -0.289 40.463 40.800 -0.080 0.000 0.956 232 D HN 0.357 nan 8.370 nan 0.000 0.448 233 I N 0.451 120.977 120.570 -0.074 0.000 2.264 233 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 233 I C 2.578 178.665 176.117 -0.051 0.000 1.111 233 I CA 0.824 62.078 61.300 -0.078 0.000 1.382 233 I CB -0.201 37.733 38.000 -0.111 0.000 1.060 233 I HN 0.001 nan 8.210 nan 0.000 0.418 234 M N -0.216 119.369 119.600 -0.026 0.000 2.065 234 M HA -0.245 4.235 4.480 -0.001 0.000 0.259 234 M C 2.636 178.953 176.300 0.029 0.000 1.069 234 M CA 2.082 57.400 55.300 0.030 0.000 1.110 234 M CB -0.395 32.231 32.600 0.044 0.000 1.328 234 M HN 0.212 nan 8.290 nan 0.000 0.405 235 S N 0.308 116.010 115.700 0.003 0.000 2.359 235 S HA -0.208 4.261 4.470 -0.001 0.000 0.223 235 S C 1.891 176.493 174.600 0.003 0.000 1.039 235 S CA 1.646 59.848 58.200 0.003 0.000 1.042 235 S CB -0.210 62.981 63.200 -0.014 0.000 0.915 235 S HN 0.391 nan 8.310 nan 0.000 0.439 236 M N 0.791 120.384 119.600 -0.011 0.000 2.144 236 M HA -0.145 4.334 4.480 -0.001 0.000 0.260 236 M C 1.401 177.702 176.300 0.002 0.000 1.067 236 M CA 1.775 57.067 55.300 -0.013 0.000 1.095 236 M CB -0.580 32.001 32.600 -0.031 0.000 1.365 236 M HN 0.356 nan 8.290 nan 0.000 0.406 237 N N -0.016 118.692 118.700 0.013 0.000 2.398 237 N HA 0.014 4.753 4.740 -0.001 0.000 0.188 237 N C -0.692 174.858 175.510 0.066 0.000 1.122 237 N CA 0.113 53.189 53.050 0.043 0.000 0.866 237 N CB 0.207 38.722 38.487 0.047 0.000 0.970 237 N HN 0.204 nan 8.380 nan 0.000 0.462 238 E N -0.483 119.748 120.200 0.051 0.000 2.340 238 E HA -0.171 4.178 4.350 -0.001 0.000 0.240 238 E C -1.071 175.577 176.600 0.081 0.000 1.154 238 E CA 0.005 56.437 56.400 0.053 0.000 0.717 238 E CB -1.455 28.267 29.700 0.037 0.000 1.250 238 E HN 0.053 nan 8.360 nan 0.000 0.386 239 V N 1.440 121.421 119.914 0.111 0.000 2.481 239 V HA 0.122 4.241 4.120 -0.001 0.000 0.286 239 V C 0.749 176.928 176.094 0.142 0.000 1.042 239 V CA -0.360 62.036 62.300 0.161 0.000 0.928 239 V CB 1.493 33.479 31.823 0.272 0.000 0.986 239 V HN 0.254 nan 8.190 nan 0.000 0.462 240 N N 3.311 122.110 118.700 0.165 0.000 2.452 240 N HA 0.247 4.986 4.740 -0.001 0.000 0.266 240 N C -0.729 174.933 175.510 0.254 0.000 1.175 240 N CA -0.394 52.782 53.050 0.209 0.000 0.945 240 N CB 1.293 39.926 38.487 0.243 0.000 1.063 240 N HN 0.370 nan 8.380 nan 0.000 0.472 241 V N 2.254 122.256 119.914 0.147 0.000 2.481 241 V HA 0.011 4.130 4.120 -0.001 0.000 0.286 241 V C 0.962 177.059 176.094 0.005 0.000 1.042 241 V CA -0.350 61.955 62.300 0.008 0.000 0.928 241 V CB 1.641 33.445 31.823 -0.032 0.000 0.986 241 V HN 0.697 nan 8.190 nan 0.000 0.462 242 D N 3.274 123.495 120.400 -0.298 0.000 2.128 242 D HA 0.007 4.646 4.640 -0.001 0.000 0.213 242 D C 0.373 176.593 176.300 -0.133 0.000 0.983 242 D CA 1.008 54.781 54.000 -0.378 0.000 0.889 242 D CB 0.256 40.447 40.800 -1.015 0.000 1.018 242 D HN 0.369 nan 8.370 nan 0.000 0.448 243 I N 1.287 121.749 120.570 -0.180 0.000 2.382 243 I HA 0.445 4.615 4.170 -0.001 0.000 0.285 243 I C 0.720 176.730 176.117 -0.179 0.000 1.007 243 I CA -0.589 60.623 61.300 -0.147 0.000 1.142 243 I CB 0.880 38.776 38.000 -0.174 0.000 1.289 243 I HN 0.138 nan 8.210 nan 0.000 0.453 244 G N 8.143 116.876 108.800 -0.112 0.000 2.939 244 G HA2 0.078 4.037 3.960 -0.001 0.000 0.257 244 G HA3 0.078 4.037 3.960 -0.001 0.000 0.257 244 G C -2.411 172.423 174.900 -0.109 0.000 1.259 244 G CA -0.656 44.385 45.100 -0.098 0.000 0.928 244 G HN 0.539 nan 8.290 nan 0.000 0.615 245 P HA 0.204 nan 4.420 nan 0.000 0.267 245 P C -0.158 177.220 177.300 0.129 0.000 1.209 245 P CA 0.490 63.582 63.100 -0.015 0.000 0.763 245 P CB 1.217 32.841 31.700 -0.127 0.000 0.816 246 T N 1.701 116.339 114.554 0.139 0.000 2.718 246 T HA 0.411 4.760 4.350 -0.001 0.000 0.306 246 T C -1.248 173.414 174.700 -0.064 0.000 1.485 246 T CA -0.846 61.297 62.100 0.071 0.000 0.997 246 T CB 1.280 70.125 68.868 -0.038 0.000 1.504 246 T HN 0.348 nan 8.240 nan 0.000 0.497 247 R N 1.092 121.518 120.500 -0.122 0.000 2.308 247 R HA 0.478 4.818 4.340 -0.001 0.000 0.305 247 R C 1.002 177.255 176.300 -0.079 0.000 1.053 247 R CA 0.447 56.456 56.100 -0.151 0.000 0.957 247 R CB -0.035 30.174 30.300 -0.153 0.000 1.022 247 R HN 0.862 nan 8.270 nan 0.000 0.461 248 H N 2.106 121.098 119.070 -0.131 0.000 2.268 248 H HA 0.082 4.637 4.556 -0.001 0.000 0.304 248 H C 1.010 176.190 175.328 -0.246 0.000 1.064 248 H CA 1.253 57.191 56.048 -0.184 0.000 1.316 248 H CB 0.440 30.095 29.762 -0.177 0.000 1.386 248 H HN 0.856 nan 8.280 nan 0.000 0.496 249 G N -0.227 108.530 108.800 -0.072 0.000 3.700 249 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.211 249 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.211 249 G C 0.163 174.847 174.900 -0.360 0.000 1.777 249 G CA 0.023 45.002 45.100 -0.201 0.000 1.460 249 G HN 0.609 nan 8.290 nan 0.000 0.615 250 V N 0.069 119.437 119.914 -0.910 0.000 2.400 250 V HA 0.549 4.668 4.120 -0.001 0.000 0.263 250 V C 1.090 176.821 176.094 -0.606 0.000 1.026 250 V CA 1.886 63.592 62.300 -0.990 0.000 1.077 250 V CB -0.276 30.661 31.823 -1.478 0.000 1.054 250 V HN 2.454 nan 8.190 nan 0.000 0.477 251 T N 2.965 117.369 114.554 -0.251 0.000 5.723 251 T HA -0.247 4.103 4.350 -0.001 0.000 0.271 251 T C 1.080 175.839 174.700 0.098 0.000 2.203 251 T CA 1.180 63.213 62.100 -0.112 0.000 3.766 251 T CB -1.219 67.535 68.868 -0.189 0.000 0.565 251 T HN 1.143 nan 8.240 nan 0.000 0.741 252 R N -0.264 120.297 120.500 0.101 0.000 3.785 252 R HA -0.134 4.206 4.340 -0.001 0.000 0.476 252 R C 0.819 177.187 176.300 0.113 0.000 0.905 252 R CA 1.050 57.226 56.100 0.128 0.000 1.412 252 R CB -2.073 28.349 30.300 0.203 0.000 2.077 252 R HN 0.918 nan 8.270 nan 0.000 0.504 253 G N 1.001 109.902 108.800 0.169 0.000 2.305 253 G HA2 0.208 4.167 3.960 -0.001 0.000 0.243 253 G HA3 0.208 4.167 3.960 -0.001 0.000 0.243 253 G C 0.241 175.207 174.900 0.109 0.000 1.288 253 G CA 0.113 45.377 45.100 0.272 0.000 0.901 253 G HN 0.295 nan 8.290 nan 0.000 0.516 254 C N 2.366 121.754 119.300 0.147 0.000 2.281 254 C HA 0.699 5.159 4.460 -0.001 0.000 0.336 254 C C 0.937 176.080 174.990 0.255 0.000 1.217 254 C CA -0.474 58.584 59.018 0.067 0.000 1.730 254 C CB -0.428 27.269 27.740 -0.072 0.000 2.338 254 C HN 0.873 nan 8.230 nan 0.000 0.521 255 T N 3.270 117.849 114.554 0.042 0.000 2.838 255 T HA 0.789 5.138 4.350 -0.001 0.000 0.292 255 T C -1.393 173.201 174.700 -0.177 0.000 1.113 255 T CA -0.413 61.666 62.100 -0.035 0.000 1.008 255 T CB 0.982 69.685 68.868 -0.273 0.000 1.259 255 T HN 0.530 nan 8.240 nan 0.000 0.520 256 I N 2.347 122.807 120.570 -0.183 0.000 2.607 256 I HA 0.386 4.555 4.170 -0.001 0.000 0.290 256 I C -1.514 174.478 176.117 -0.208 0.000 1.129 256 I CA -0.914 60.244 61.300 -0.237 0.000 1.042 256 I CB 2.061 39.969 38.000 -0.154 0.000 1.242 256 I HN 0.578 nan 8.210 nan 0.000 0.421 257 Y N 4.236 124.299 120.300 -0.395 0.000 2.341 257 Y HA 0.790 5.340 4.550 -0.001 0.000 0.337 257 Y C 0.382 175.847 175.900 -0.726 0.000 1.014 257 Y CA -1.275 56.458 58.100 -0.610 0.000 1.111 257 Y CB 1.838 39.917 38.460 -0.634 0.000 1.194 257 Y HN 0.588 nan 8.280 nan 0.000 0.462 258 A N 2.898 125.216 122.820 -0.837 0.000 2.486 258 A HA 0.803 5.122 4.320 -0.001 0.000 0.289 258 A C -1.710 175.479 177.584 -0.658 0.000 1.176 258 A CA -0.751 50.870 52.037 -0.692 0.000 0.757 258 A CB 1.555 20.252 19.000 -0.506 0.000 1.337 258 A HN 0.693 nan 8.150 nan 0.000 0.423 259 W N 0.413 121.697 121.300 -0.026 0.000 2.627 259 W HA 0.372 5.032 4.660 -0.001 0.000 0.339 259 W C -0.573 175.969 176.519 0.039 0.000 1.058 259 W CA -0.350 57.026 57.345 0.050 0.000 1.223 259 W CB 1.688 31.123 29.460 -0.041 0.000 1.389 259 W HN 0.837 nan 8.180 nan 0.000 0.541 260 D N 1.834 122.352 120.400 0.197 0.000 2.368 260 D HA 0.098 4.737 4.640 -0.001 0.000 0.240 260 D C -1.537 174.541 176.300 -0.370 0.000 1.169 260 D CA -1.435 52.336 54.000 -0.381 0.000 0.906 260 D CB 1.297 42.074 40.800 -0.037 0.000 1.187 260 D HN -0.090 nan 8.370 nan 0.000 0.435 261 P HA 0.063 nan 4.420 nan 0.000 0.239 261 P C -0.110 177.105 177.300 -0.142 0.000 1.184 261 P CA 0.666 63.597 63.100 -0.282 0.000 0.760 261 P CB 0.417 31.973 31.700 -0.240 0.000 0.884 262 S N -2.738 112.894 115.700 -0.113 0.000 2.733 262 S HA 0.395 4.865 4.470 -0.001 0.000 0.247 262 S C 1.414 175.987 174.600 -0.045 0.000 1.043 262 S CA 0.316 58.483 58.200 -0.055 0.000 1.066 262 S CB 0.632 63.823 63.200 -0.015 0.000 1.045 262 S HN 0.277 nan 8.310 nan 0.000 0.586 263 G N 2.174 110.953 108.800 -0.035 0.000 2.218 263 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.216 263 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.216 263 G C -0.268 174.742 174.900 0.182 0.000 0.994 263 G CA -0.623 44.457 45.100 -0.034 0.000 0.637 263 G HN 0.508 nan 8.290 nan 0.000 0.505 264 N N 0.935 119.753 118.700 0.196 0.000 2.475 264 N HA 0.409 5.148 4.740 -0.001 0.000 0.267 264 N C 0.373 176.091 175.510 0.346 0.000 1.169 264 N CA -0.214 52.978 53.050 0.237 0.000 0.947 264 N CB 0.621 39.234 38.487 0.210 0.000 1.061 264 N HN 0.465 nan 8.380 nan 0.000 0.466 265 R N 3.065 123.680 120.500 0.191 0.000 2.390 265 R HA 0.279 4.618 4.340 -0.001 0.000 0.291 265 R C -0.970 175.328 176.300 -0.003 0.000 1.070 265 R CA -0.304 55.708 56.100 -0.146 0.000 1.014 265 R CB 0.326 30.296 30.300 -0.550 0.000 1.007 265 R HN 0.587 nan 8.270 nan 0.000 0.466 266 F N 0.248 120.107 119.950 -0.151 0.000 2.631 266 F HA 0.610 5.137 4.527 -0.001 0.000 0.328 266 F C -1.056 174.744 175.800 -0.000 0.000 1.067 266 F CA -1.117 56.905 58.000 0.036 0.000 0.969 266 F CB 1.465 40.594 39.000 0.216 0.000 1.332 266 F HN 0.514 nan 8.300 nan 0.000 0.490 267 E N 0.321 120.643 120.200 0.205 0.000 2.340 267 E HA 0.567 4.916 4.350 -0.001 0.000 0.273 267 E C -1.847 175.002 176.600 0.415 0.000 0.891 267 E CA -1.005 55.505 56.400 0.183 0.000 0.757 267 E CB 2.458 32.309 29.700 0.252 0.000 1.231 267 E HN 0.900 nan 8.360 nan 0.000 0.439 268 T N 1.335 116.079 114.554 0.318 0.000 2.985 268 T HA 0.578 4.927 4.350 -0.001 0.000 0.315 268 T C -0.729 174.174 174.700 0.337 0.000 1.001 268 T CA -0.719 61.586 62.100 0.342 0.000 1.016 268 T CB -0.024 68.967 68.868 0.204 0.000 0.993 268 T HN 0.395 nan 8.240 nan 0.000 0.454 269 F N 2.217 122.257 119.950 0.151 0.000 2.849 269 F HA 0.990 5.516 4.527 -0.001 0.000 0.341 269 F C -1.382 174.509 175.800 0.151 0.000 1.185 269 F CA -2.003 56.077 58.000 0.133 0.000 1.007 269 F CB 1.478 40.560 39.000 0.137 0.000 1.454 269 F HN 0.781 nan 8.300 nan 0.000 0.518 270 M N 0.093 119.486 119.600 -0.345 0.000 2.790 270 M HA 0.805 5.285 4.480 -0.001 0.000 0.272 270 M C -0.589 175.699 176.300 -0.021 0.000 1.168 270 M CA -0.150 54.891 55.300 -0.431 0.000 0.829 270 M CB 1.373 33.897 32.600 -0.126 0.000 1.675 270 M HN 2.228 nan 8.290 nan 0.000 0.505 271 G N -0.750 108.042 108.800 -0.013 0.000 2.690 271 G HA2 0.581 4.540 3.960 -0.001 0.000 0.686 271 G HA3 0.581 4.540 3.960 -0.001 0.000 0.686 271 G C -0.188 174.796 174.900 0.140 0.000 1.277 271 G CA -0.159 44.990 45.100 0.082 0.000 0.799 271 G HN 3.016 nan 8.290 nan 0.000 0.613 272 G N -0.899 107.947 108.800 0.076 0.000 2.326 272 G HA2 0.657 4.616 3.960 -0.001 0.000 0.413 272 G HA3 0.657 4.616 3.960 -0.001 0.000 0.413 272 G C -0.204 174.638 174.900 -0.097 0.000 1.444 272 G CA 0.113 45.229 45.100 0.027 0.000 1.002 272 G HN 2.186 nan 8.290 nan 0.000 0.649 273 Y N -0.673 119.570 120.300 -0.095 0.000 2.455 273 Y HA 0.781 5.330 4.550 -0.002 0.000 0.398 273 Y C 0.763 176.426 175.900 -0.395 0.000 1.386 273 Y CA -0.660 57.355 58.100 -0.143 0.000 1.816 273 Y CB 0.681 39.187 38.460 0.077 0.000 1.740 273 Y HN 0.525 nan 8.280 nan 0.000 0.612 274 H N 1.098 120.384 119.070 0.361 0.000 2.541 274 H HA 0.302 4.858 4.556 -0.001 0.000 0.246 274 H C -2.748 172.771 175.328 0.317 0.000 1.341 274 H CA -1.789 54.400 56.048 0.235 0.000 1.469 274 H CB 0.609 30.524 29.762 0.254 0.000 1.472 274 H HN 0.469 nan 8.280 nan 0.000 0.503 275 P HA 0.223 nan 4.420 nan 0.000 0.276 275 P C -0.802 176.470 177.300 -0.047 0.000 1.244 275 P CA -0.228 63.091 63.100 0.365 0.000 0.801 275 P CB 1.590 33.580 31.700 0.482 0.000 1.006 276 Y N -0.269 119.829 120.300 -0.336 0.000 2.576 276 Y HA 0.299 4.849 4.550 -0.000 0.000 0.346 276 Y C -1.402 174.168 175.900 -0.549 0.000 1.018 276 Y CA -2.150 55.731 58.100 -0.365 0.000 1.050 276 Y CB 1.570 39.711 38.460 -0.532 0.000 1.280 276 Y HN 0.205 nan 8.280 nan 0.000 0.474 277 P HA -0.171 nan 4.420 nan 0.000 0.222 277 P C 0.540 177.642 177.300 -0.331 0.000 1.142 277 P CA 1.803 64.337 63.100 -0.943 0.000 0.788 277 P CB 0.185 31.521 31.700 -0.607 0.000 0.767 278 D N -2.677 117.639 120.400 -0.140 0.000 2.340 278 D HA -0.109 4.530 4.640 -0.001 0.000 0.220 278 D C 0.195 176.670 176.300 0.291 0.000 1.039 278 D CA -0.055 53.974 54.000 0.047 0.000 0.866 278 D CB -0.520 40.307 40.800 0.045 0.000 0.913 278 D HN 0.250 nan 8.370 nan 0.000 0.523 279 Y N 0.875 121.225 120.300 0.083 0.000 2.320 279 Y HA 0.211 4.760 4.550 -0.002 0.000 0.324 279 Y C 1.056 177.053 175.900 0.161 0.000 1.190 279 Y CA -1.135 57.053 58.100 0.148 0.000 1.215 279 Y CB 1.149 39.758 38.460 0.248 0.000 1.221 279 Y HN -0.246 nan 8.280 nan 0.000 0.486 280 E N 4.530 124.876 120.200 0.242 0.000 2.283 280 E HA 0.189 4.538 4.350 -0.001 0.000 0.278 280 E C -2.194 174.514 176.600 0.181 0.000 1.027 280 E CA -1.853 54.648 56.400 0.169 0.000 0.843 280 E CB 0.785 30.530 29.700 0.075 0.000 1.062 280 E HN 0.383 nan 8.360 nan 0.000 0.401 281 P HA 0.055 nan 4.420 nan 0.000 0.269 281 P C -0.213 177.144 177.300 0.095 0.000 1.217 281 P CA 0.020 63.229 63.100 0.181 0.000 0.783 281 P CB 0.802 32.608 31.700 0.177 0.000 0.898 282 L N 0.902 122.175 121.223 0.084 0.000 2.343 282 L HA 0.360 4.699 4.340 -0.001 0.000 0.275 282 L C 0.704 177.557 176.870 -0.029 0.000 1.056 282 L CA -0.399 54.424 54.840 -0.027 0.000 0.804 282 L CB 1.274 43.301 42.059 -0.054 0.000 1.203 282 L HN 0.383 nan 8.230 nan 0.000 0.440 283 S N 0.374 115.977 115.700 -0.160 0.000 2.513 283 S HA 0.580 5.049 4.470 -0.001 0.000 0.299 283 S C -1.552 172.868 174.600 -0.300 0.000 1.087 283 S CA -0.592 57.546 58.200 -0.104 0.000 1.012 283 S CB 1.414 64.586 63.200 -0.046 0.000 1.044 283 S HN 0.358 nan 8.310 nan 0.000 0.485 284 W N 1.744 123.015 121.300 -0.048 0.000 2.600 284 W HA 0.424 5.084 4.660 -0.001 0.000 0.325 284 W C 0.408 176.931 176.519 0.007 0.000 1.034 284 W CA -0.680 56.639 57.345 -0.042 0.000 1.226 284 W CB 1.078 30.487 29.460 -0.085 0.000 1.379 284 W HN 0.652 nan 8.180 nan 0.000 0.466 285 T N -0.898 113.775 114.554 0.199 0.000 2.898 285 T HA -0.027 4.323 4.350 -0.001 0.000 0.301 285 T C 0.641 175.494 174.700 0.255 0.000 1.049 285 T CA -0.248 61.964 62.100 0.186 0.000 1.095 285 T CB 0.855 69.799 68.868 0.126 0.000 0.976 285 T HN 0.458 nan 8.240 nan 0.000 0.539 286 Y N 2.176 122.566 120.300 0.149 0.000 2.241 286 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 286 Y C 2.000 178.022 175.900 0.204 0.000 1.166 286 Y CA 2.376 60.589 58.100 0.189 0.000 1.203 286 Y CB -0.654 37.890 38.460 0.141 0.000 0.977 286 Y HN 0.914 nan 8.280 nan 0.000 0.529 287 D N -1.651 118.861 120.400 0.188 0.000 2.144 287 D HA -0.216 4.423 4.640 -0.001 0.000 0.199 287 D C 1.475 177.805 176.300 0.050 0.000 0.984 287 D CA 1.971 56.034 54.000 0.105 0.000 0.834 287 D CB -0.907 39.964 40.800 0.117 0.000 0.955 287 D HN 0.501 nan 8.370 nan 0.000 0.465 288 N N -0.867 117.900 118.700 0.111 0.000 2.250 288 N HA -0.027 4.712 4.740 -0.001 0.000 0.181 288 N C 0.560 176.091 175.510 0.035 0.000 1.017 288 N CA -0.155 52.966 53.050 0.119 0.000 0.866 288 N CB -0.142 38.525 38.487 0.301 0.000 0.985 288 N HN 0.071 nan 8.380 nan 0.000 0.429 289 F N 0.000 119.861 119.950 -0.149 0.000 2.286 289 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 289 F CA 0.000 57.852 58.000 -0.246 0.000 1.383 289 F CB 0.000 38.831 39.000 -0.281 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574