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 1xdl_1_Z DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLDXXXXXX XXXXXXXXXX GLDGLSERCA QYKKDGVDFG KWRPVLRIXX DATA SEQUENCE XXXXSLAIQE NANALARYAS ICQQNGLVPI VEPEVXXXXX XDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTX XXXXXXXYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.522 177.584 -0.103 0.000 1.274 6 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 6 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 7 L N -0.015 121.125 121.223 -0.138 0.000 2.322 7 L HA 0.796 5.141 4.340 0.008 0.000 0.252 7 L C 0.001 176.795 176.870 -0.127 0.000 1.055 7 L CA -0.291 54.464 54.840 -0.140 0.000 0.849 7 L CB 1.738 43.672 42.059 -0.209 0.000 1.446 7 L HN 0.418 nan 8.230 nan 0.000 0.416 8 T N -3.918 110.565 114.554 -0.120 0.000 2.950 8 T HA 0.330 4.685 4.350 0.008 0.000 0.288 8 T C 0.526 175.149 174.700 -0.128 0.000 1.035 8 T CA -0.637 61.405 62.100 -0.097 0.000 1.028 8 T CB 1.809 70.638 68.868 -0.065 0.000 1.109 8 T HN 0.658 nan 8.240 nan 0.000 0.514 9 Q N 0.230 119.970 119.800 -0.101 0.000 2.112 9 Q HA -0.217 4.128 4.340 0.008 0.000 0.206 9 Q C 1.956 177.893 176.000 -0.105 0.000 0.987 9 Q CA 2.134 57.874 55.803 -0.106 0.000 0.858 9 Q CB -0.174 28.530 28.738 -0.056 0.000 0.905 9 Q HN 0.829 nan 8.270 nan 0.000 0.420 10 E N 0.157 120.312 120.200 -0.074 0.000 2.045 10 E HA -0.308 4.047 4.350 0.008 0.000 0.212 10 E C 2.075 178.629 176.600 -0.076 0.000 1.039 10 E CA 1.795 58.160 56.400 -0.058 0.000 0.860 10 E CB -0.275 29.399 29.700 -0.043 0.000 0.776 10 E HN 0.445 nan 8.360 nan 0.000 0.467 11 Q N 0.621 120.366 119.800 -0.092 0.000 2.133 11 Q HA -0.234 4.111 4.340 0.008 0.000 0.208 11 Q C 2.158 178.067 176.000 -0.152 0.000 0.991 11 Q CA 1.619 57.361 55.803 -0.103 0.000 0.867 11 Q CB -0.136 28.535 28.738 -0.111 0.000 0.911 11 Q HN 0.204 nan 8.270 nan 0.000 0.417 12 K N 0.684 120.924 120.400 -0.265 0.000 1.984 12 K HA -0.154 4.171 4.320 0.008 0.000 0.209 12 K C 2.081 178.599 176.600 -0.136 0.000 1.046 12 K CA 1.110 57.133 56.287 -0.439 0.000 0.934 12 K CB -0.186 31.845 32.500 -0.782 0.000 0.717 12 K HN 0.051 nan 8.250 nan 0.000 0.438 13 K N 1.601 121.950 120.400 -0.085 0.000 2.097 13 K HA -0.318 4.007 4.320 0.008 0.000 0.214 13 K C 2.108 178.714 176.600 0.010 0.000 1.052 13 K CA 2.225 58.506 56.287 -0.010 0.000 0.932 13 K CB -0.088 32.402 32.500 -0.017 0.000 0.716 13 K HN 0.208 nan 8.250 nan 0.000 0.455 14 E N 0.400 120.596 120.200 -0.007 0.000 2.031 14 E HA -0.192 4.163 4.350 0.008 0.000 0.193 14 E C 2.224 178.845 176.600 0.034 0.000 0.994 14 E CA 1.299 57.705 56.400 0.011 0.000 0.800 14 E CB -0.115 29.587 29.700 0.003 0.000 0.752 14 E HN 0.380 nan 8.360 nan 0.000 0.447 15 L N 1.032 122.280 121.223 0.041 0.000 2.012 15 L HA -0.217 4.128 4.340 0.008 0.000 0.210 15 L C 2.906 179.846 176.870 0.116 0.000 1.073 15 L CA 1.655 56.548 54.840 0.089 0.000 0.748 15 L CB -0.695 41.440 42.059 0.125 0.000 0.891 15 L HN 0.284 nan 8.230 nan 0.000 0.431 16 S N -0.898 114.902 115.700 0.166 0.000 2.368 16 S HA -0.219 4.256 4.470 0.008 0.000 0.224 16 S C 1.804 176.439 174.600 0.059 0.000 1.029 16 S CA 1.042 59.325 58.200 0.138 0.000 0.988 16 S CB -0.442 62.876 63.200 0.197 0.000 0.838 16 S HN 0.397 nan 8.310 nan 0.000 0.462 17 E N 0.937 121.167 120.200 0.049 0.000 2.130 17 E HA -0.137 4.218 4.350 0.008 0.000 0.196 17 E C 1.916 178.520 176.600 0.007 0.000 0.998 17 E CA 1.633 58.047 56.400 0.024 0.000 0.806 17 E CB -0.295 29.418 29.700 0.021 0.000 0.738 17 E HN 0.667 nan 8.360 nan 0.000 0.459 18 I N 0.078 120.654 120.570 0.010 0.000 2.277 18 I HA -0.152 4.023 4.170 0.008 0.000 0.243 18 I C 2.551 178.629 176.117 -0.065 0.000 1.094 18 I CA 0.650 61.941 61.300 -0.014 0.000 1.393 18 I CB -0.343 37.667 38.000 0.016 0.000 1.078 18 I HN 0.065 nan 8.210 nan 0.000 0.417 19 A N 0.685 123.476 122.820 -0.047 0.000 1.883 19 A HA -0.279 4.046 4.320 0.008 0.000 0.217 19 A C 2.283 179.813 177.584 -0.090 0.000 1.186 19 A CA 1.865 53.851 52.037 -0.084 0.000 0.624 19 A CB -0.701 18.276 19.000 -0.040 0.000 0.822 19 A HN 0.472 nan 8.150 nan 0.000 0.444 20 Q N -0.317 119.453 119.800 -0.050 0.000 2.049 20 Q HA -0.116 4.229 4.340 0.008 0.000 0.198 20 Q C 2.372 178.338 176.000 -0.057 0.000 0.971 20 Q CA 1.697 57.474 55.803 -0.043 0.000 0.833 20 Q CB -0.277 28.451 28.738 -0.018 0.000 0.896 20 Q HN 0.825 nan 8.270 nan 0.000 0.434 21 S N 0.214 115.882 115.700 -0.052 0.000 2.528 21 S HA -0.092 4.383 4.470 0.008 0.000 0.244 21 S C 1.658 176.208 174.600 -0.084 0.000 0.982 21 S CA 0.703 58.872 58.200 -0.052 0.000 0.953 21 S CB -0.351 62.828 63.200 -0.034 0.000 0.754 21 S HN 0.311 nan 8.310 nan 0.000 0.529 22 I N 0.954 121.444 120.570 -0.133 0.000 3.035 22 I HA 0.030 4.205 4.170 0.008 0.000 0.271 22 I C 1.694 177.701 176.117 -0.183 0.000 1.190 22 I CA 0.693 61.877 61.300 -0.194 0.000 1.472 22 I CB 0.258 38.061 38.000 -0.328 0.000 1.116 22 I HN 0.387 nan 8.210 nan 0.000 0.443 23 V N -2.948 116.880 119.914 -0.143 0.000 3.477 23 V HA 0.437 4.562 4.120 0.008 0.000 0.297 23 V C 2.243 178.296 176.094 -0.069 0.000 1.433 23 V CA 0.305 62.529 62.300 -0.127 0.000 1.052 23 V CB -0.184 31.572 31.823 -0.113 0.000 0.895 23 V HN 0.156 nan 8.190 nan 0.000 0.438 24 A N 2.657 125.444 122.820 -0.056 0.000 1.913 24 A HA -0.332 3.993 4.320 0.008 0.000 0.236 24 A C 1.154 178.729 177.584 -0.014 0.000 1.760 24 A CA 2.980 54.999 52.037 -0.030 0.000 0.740 24 A CB -1.144 17.841 19.000 -0.026 0.000 0.847 24 A HN 0.859 nan 8.150 nan 0.000 0.508 25 N N -2.293 116.401 118.700 -0.010 0.000 2.790 25 N HA 0.470 5.215 4.740 0.008 0.000 0.256 25 N C 0.360 175.882 175.510 0.021 0.000 1.409 25 N CA 0.324 53.378 53.050 0.006 0.000 0.799 25 N CB 1.171 39.664 38.487 0.009 0.000 1.170 25 N HN 0.764 nan 8.380 nan 0.000 0.507 26 G N 0.719 109.535 108.800 0.027 0.000 2.212 26 G HA2 -0.384 3.581 3.960 0.008 0.000 0.267 26 G HA3 -0.384 3.581 3.960 0.008 0.000 0.267 26 G C 0.158 175.106 174.900 0.081 0.000 1.002 26 G CA 0.470 45.609 45.100 0.064 0.000 0.729 26 G HN 0.442 nan 8.290 nan 0.000 0.517 27 K N 0.023 120.424 120.400 0.002 0.000 2.202 27 K HA 0.546 4.871 4.320 0.008 0.000 0.264 27 K C 0.999 177.418 176.600 -0.303 0.000 1.010 27 K CA 0.381 56.641 56.287 -0.046 0.000 0.940 27 K CB 0.862 33.327 32.500 -0.058 0.000 0.983 27 K HN 0.285 nan 8.250 nan 0.000 0.475 28 G N 1.305 109.717 108.800 -0.646 0.000 3.140 28 G HA2 0.608 4.573 3.960 0.008 0.000 0.271 28 G HA3 0.608 4.573 3.960 0.008 0.000 0.271 28 G C -1.068 173.317 174.900 -0.859 0.000 1.370 28 G CA -0.768 43.339 45.100 -1.656 0.000 1.014 28 G HN 0.473 nan 8.290 nan 0.000 0.541 29 I N 0.196 120.311 120.570 -0.758 0.000 2.474 29 I HA 0.368 4.543 4.170 0.008 0.000 0.294 29 I C -0.982 175.162 176.117 0.044 0.000 1.005 29 I CA -0.693 60.479 61.300 -0.214 0.000 1.113 29 I CB 2.077 39.992 38.000 -0.141 0.000 1.289 29 I HN 0.255 nan 8.210 nan 0.000 0.436 30 L N 6.253 127.573 121.223 0.161 0.000 2.309 30 L HA 0.665 5.010 4.340 0.008 0.000 0.282 30 L C -0.017 176.982 176.870 0.215 0.000 1.036 30 L CA -0.080 54.909 54.840 0.248 0.000 0.806 30 L CB 1.511 43.744 42.059 0.290 0.000 1.220 30 L HN 0.658 nan 8.230 nan 0.000 0.429 31 A N 4.792 127.738 122.820 0.211 0.000 2.506 31 A HA 0.671 4.996 4.320 0.008 0.000 0.320 31 A C 0.365 178.023 177.584 0.124 0.000 1.424 31 A CA 0.139 52.274 52.037 0.163 0.000 1.044 31 A CB -0.246 18.850 19.000 0.160 0.000 1.140 31 A HN 1.011 nan 8.150 nan 0.000 0.538 32 A N 2.728 125.621 122.820 0.121 0.000 3.106 32 A HA 0.483 4.808 4.320 0.008 0.000 0.306 32 A C 0.269 177.920 177.584 0.111 0.000 1.192 32 A CA 0.138 52.240 52.037 0.108 0.000 0.994 32 A CB -0.408 18.706 19.000 0.190 0.000 1.107 32 A HN 0.744 nan 8.150 nan 0.000 0.585 33 D N -1.709 118.743 120.400 0.086 0.000 2.513 33 D HA 0.180 4.825 4.640 0.008 0.000 0.222 33 D C -0.229 176.020 176.300 -0.085 0.000 1.210 33 D CA -0.234 53.826 54.000 0.100 0.000 0.825 33 D CB -0.187 40.675 40.800 0.105 0.000 1.037 33 D HN 0.255 nan 8.370 nan 0.000 0.506 34 E N 1.082 121.214 120.200 -0.114 0.000 2.652 34 E HA 0.061 4.416 4.350 0.008 0.000 0.255 34 E C 0.264 176.512 176.600 -0.588 0.000 0.952 34 E CA 0.093 56.359 56.400 -0.223 0.000 0.947 34 E CB 0.539 30.178 29.700 -0.102 0.000 0.912 34 E HN 0.163 nan 8.360 nan 0.000 0.489 35 S N 2.219 117.540 115.700 -0.632 0.000 2.572 35 S HA -0.047 4.428 4.470 0.008 0.000 0.267 35 S C 1.476 175.720 174.600 -0.594 0.000 1.361 35 S CA -0.422 57.230 58.200 -0.915 0.000 1.009 35 S CB 0.550 63.524 63.200 -0.376 0.000 0.888 35 S HN 0.383 nan 8.310 nan 0.000 0.553 36 V N 3.865 123.549 119.914 -0.384 0.000 2.332 36 V HA -0.100 4.025 4.120 0.008 0.000 0.248 36 V C 2.570 178.633 176.094 -0.051 0.000 1.055 36 V CA 2.322 64.589 62.300 -0.055 0.000 1.038 36 V CB -1.748 30.153 31.823 0.129 0.000 0.651 36 V HN 0.984 nan 8.190 nan 0.000 0.450 37 G N -0.209 108.556 108.800 -0.059 0.000 2.394 37 G HA2 -0.195 3.770 3.960 0.008 0.000 0.214 37 G HA3 -0.195 3.770 3.960 0.008 0.000 0.214 37 G C 1.646 176.511 174.900 -0.058 0.000 1.176 37 G CA 1.376 46.452 45.100 -0.040 0.000 0.786 37 G HN 0.468 nan 8.290 nan 0.000 0.533 38 T N 1.455 115.952 114.554 -0.095 0.000 2.570 38 T HA -0.303 4.052 4.350 0.008 0.000 0.266 38 T C 2.304 176.963 174.700 -0.068 0.000 1.071 38 T CA 1.882 63.929 62.100 -0.088 0.000 1.172 38 T CB -0.359 68.432 68.868 -0.127 0.000 0.864 38 T HN 0.134 nan 8.240 nan 0.000 0.421 39 M N 1.458 121.008 119.600 -0.084 0.000 2.192 39 M HA -0.069 4.416 4.480 0.008 0.000 0.259 39 M C 2.185 178.478 176.300 -0.013 0.000 1.071 39 M CA 1.648 56.927 55.300 -0.035 0.000 1.082 39 M CB -0.880 31.706 32.600 -0.025 0.000 1.373 39 M HN 0.364 nan 8.290 nan 0.000 0.408 40 G N -0.870 107.919 108.800 -0.018 0.000 2.408 40 G HA2 -0.170 3.795 3.960 0.008 0.000 0.215 40 G HA3 -0.170 3.795 3.960 0.008 0.000 0.215 40 G C 1.355 176.242 174.900 -0.021 0.000 1.156 40 G CA 0.645 45.739 45.100 -0.010 0.000 0.793 40 G HN 0.498 nan 8.290 nan 0.000 0.535 41 N N 0.687 119.371 118.700 -0.027 0.000 2.244 41 N HA -0.045 4.700 4.740 0.008 0.000 0.183 41 N C 2.247 177.737 175.510 -0.032 0.000 1.016 41 N CA 0.521 53.553 53.050 -0.029 0.000 0.866 41 N CB -0.155 38.314 38.487 -0.030 0.000 0.980 41 N HN 0.184 nan 8.380 nan 0.000 0.430 42 R N 1.182 121.662 120.500 -0.033 0.000 2.056 42 R HA 0.104 4.449 4.340 0.008 0.000 0.227 42 R C 2.443 178.708 176.300 -0.059 0.000 1.149 42 R CA 0.510 56.587 56.100 -0.040 0.000 0.937 42 R CB -1.107 29.175 30.300 -0.030 0.000 0.835 42 R HN 0.232 nan 8.270 nan 0.000 0.430 43 L N 1.508 122.699 121.223 -0.053 0.000 2.261 43 L HA -0.180 4.165 4.340 0.008 0.000 0.216 43 L C 2.824 179.652 176.870 -0.069 0.000 1.114 43 L CA 1.119 55.921 54.840 -0.064 0.000 0.777 43 L CB -0.493 41.560 42.059 -0.010 0.000 0.910 43 L HN 0.328 nan 8.230 nan 0.000 0.440 44 Q N 0.672 120.441 119.800 -0.051 0.000 2.084 44 Q HA -0.210 4.135 4.340 0.008 0.000 0.202 44 Q C 2.307 178.273 176.000 -0.055 0.000 0.978 44 Q CA 1.347 57.121 55.803 -0.048 0.000 0.844 44 Q CB 0.043 28.760 28.738 -0.035 0.000 0.898 44 Q HN 0.464 nan 8.270 nan 0.000 0.426 45 R N -0.038 120.430 120.500 -0.054 0.000 2.139 45 R HA -0.135 4.211 4.340 0.008 0.000 0.243 45 R C 1.565 177.826 176.300 -0.064 0.000 1.145 45 R CA 1.279 57.348 56.100 -0.052 0.000 0.976 45 R CB -0.299 29.973 30.300 -0.047 0.000 0.866 45 R HN 0.326 nan 8.270 nan 0.000 0.449 46 I N 1.008 121.527 120.570 -0.086 0.000 3.736 46 I HA 0.066 4.242 4.170 0.008 0.000 0.338 46 I C -0.631 175.409 176.117 -0.129 0.000 1.558 46 I CA -0.171 61.065 61.300 -0.108 0.000 1.147 46 I CB 0.014 37.935 38.000 -0.130 0.000 1.275 46 I HN -0.005 nan 8.210 nan 0.000 0.454 47 K N 0.305 120.645 120.400 -0.100 0.000 3.490 47 K HA -0.151 4.174 4.320 0.008 0.000 0.273 47 K C -0.779 175.750 176.600 -0.118 0.000 0.916 47 K CA 0.264 56.495 56.287 -0.094 0.000 0.718 47 K CB -1.436 31.015 32.500 -0.082 0.000 1.477 47 K HN 0.226 nan 8.250 nan 0.000 0.452 48 V N 0.341 120.181 119.914 -0.124 0.000 2.769 48 V HA 0.214 4.339 4.120 0.008 0.000 0.312 48 V C 0.474 176.532 176.094 -0.061 0.000 1.061 48 V CA -0.924 61.296 62.300 -0.134 0.000 0.931 48 V CB 1.948 33.636 31.823 -0.225 0.000 1.010 48 V HN 0.293 nan 8.190 nan 0.000 0.433 49 E N 2.232 122.411 120.200 -0.034 0.000 2.373 49 E HA 0.059 4.414 4.350 0.008 0.000 0.267 49 E C 0.093 176.711 176.600 0.030 0.000 1.032 49 E CA -0.283 56.116 56.400 -0.001 0.000 0.889 49 E CB 0.483 30.186 29.700 0.006 0.000 0.984 49 E HN 0.616 nan 8.360 nan 0.000 0.425 50 N N 2.902 121.620 118.700 0.030 0.000 3.193 50 N HA 0.016 4.761 4.740 0.008 0.000 0.312 50 N C -1.354 174.196 175.510 0.067 0.000 1.261 50 N CA 0.197 53.276 53.050 0.049 0.000 1.208 50 N CB -0.165 38.341 38.487 0.031 0.000 1.471 50 N HN 0.250 nan 8.380 nan 0.000 0.548 51 T N -0.052 114.553 114.554 0.085 0.000 2.929 51 T HA 0.105 4.461 4.350 0.008 0.000 0.284 51 T C 1.344 176.117 174.700 0.121 0.000 1.014 51 T CA -0.664 61.491 62.100 0.091 0.000 1.051 51 T CB 2.272 71.190 68.868 0.083 0.000 1.028 51 T HN 0.328 nan 8.240 nan 0.000 0.485 52 E N 1.145 121.416 120.200 0.118 0.000 2.048 52 E HA -0.297 4.058 4.350 0.008 0.000 0.202 52 E C 1.797 178.493 176.600 0.159 0.000 1.021 52 E CA 2.020 58.504 56.400 0.140 0.000 0.825 52 E CB 0.027 29.800 29.700 0.122 0.000 0.756 52 E HN 0.693 nan 8.360 nan 0.000 0.454 53 E N 0.986 121.273 120.200 0.144 0.000 2.021 53 E HA -0.251 4.105 4.350 0.008 0.000 0.200 53 E C 1.828 178.554 176.600 0.211 0.000 1.015 53 E CA 2.156 58.653 56.400 0.161 0.000 0.824 53 E CB -0.443 29.337 29.700 0.134 0.000 0.762 53 E HN 0.281 nan 8.360 nan 0.000 0.454 54 N N 0.333 119.168 118.700 0.224 0.000 2.089 54 N HA -0.251 4.495 4.740 0.008 0.000 0.198 54 N C 1.905 177.633 175.510 0.363 0.000 1.017 54 N CA 1.903 55.156 53.050 0.337 0.000 0.880 54 N CB -0.382 38.254 38.487 0.249 0.000 1.042 54 N HN 0.271 nan 8.380 nan 0.000 0.446 55 R N 0.707 121.356 120.500 0.250 0.000 2.062 55 R HA 0.003 4.348 4.340 0.008 0.000 0.231 55 R C 2.372 178.772 176.300 0.166 0.000 1.136 55 R CA 0.692 56.918 56.100 0.210 0.000 0.948 55 R CB -0.359 30.051 30.300 0.184 0.000 0.845 55 R HN 0.250 nan 8.270 nan 0.000 0.430 56 R N 1.220 121.850 120.500 0.216 0.000 2.117 56 R HA -0.208 4.137 4.340 0.008 0.000 0.243 56 R C 2.171 178.624 176.300 0.254 0.000 1.143 56 R CA 1.747 58.032 56.100 0.309 0.000 0.968 56 R CB -0.019 30.466 30.300 0.309 0.000 0.863 56 R HN 0.371 nan 8.270 nan 0.000 0.444 57 Q N -0.718 119.181 119.800 0.165 0.000 1.965 57 Q HA -0.184 4.161 4.340 0.008 0.000 0.200 57 Q C 1.944 177.744 176.000 -0.332 0.000 0.981 57 Q CA 1.684 57.520 55.803 0.056 0.000 0.834 57 Q CB -0.314 28.579 28.738 0.259 0.000 0.900 57 Q HN 0.278 nan 8.270 nan 0.000 0.426 58 F N 1.652 121.074 119.950 -0.880 0.000 2.147 58 F HA -0.252 4.280 4.527 0.008 0.000 0.301 58 F C 2.050 177.375 175.800 -0.792 0.000 1.084 58 F CA 1.682 58.871 58.000 -1.352 0.000 1.268 58 F CB -0.079 38.300 39.000 -1.034 0.000 1.009 58 F HN -0.068 nan 8.300 nan 0.000 0.486 59 R N -0.062 120.017 120.500 -0.701 0.000 2.073 59 R HA -0.142 4.203 4.340 0.008 0.000 0.229 59 R C 2.287 178.046 176.300 -0.902 0.000 1.120 59 R CA 1.338 56.870 56.100 -0.945 0.000 0.967 59 R CB -0.575 29.410 30.300 -0.525 0.000 0.862 59 R HN 0.409 nan 8.270 nan 0.000 0.436 60 E N 1.050 121.087 120.200 -0.272 0.000 2.097 60 E HA -0.238 4.117 4.350 0.008 0.000 0.196 60 E C 1.818 178.335 176.600 -0.138 0.000 1.000 60 E CA 1.326 57.863 56.400 0.228 0.000 0.804 60 E CB -0.038 29.862 29.700 0.334 0.000 0.740 60 E HN 0.281 nan 8.360 nan 0.000 0.454 61 I N 0.726 121.053 120.570 -0.405 0.000 2.069 61 I HA -0.369 3.806 4.170 0.008 0.000 0.237 61 I C 2.498 178.271 176.117 -0.574 0.000 1.053 61 I CA 1.257 62.288 61.300 -0.447 0.000 1.311 61 I CB -0.538 37.101 38.000 -0.601 0.000 1.030 61 I HN 0.238 nan 8.210 nan 0.000 0.398 62 L N 0.180 120.795 121.223 -1.014 0.000 1.965 62 L HA -0.287 4.058 4.340 0.008 0.000 0.226 62 L C 2.494 178.869 176.870 -0.826 0.000 1.083 62 L CA 1.801 55.875 54.840 -1.276 0.000 0.790 62 L CB -1.069 39.895 42.059 -1.826 0.000 0.898 62 L HN 0.161 nan 8.230 nan 0.000 0.439 63 F N 0.106 119.836 119.950 -0.367 0.000 2.664 63 F HA -0.098 4.434 4.527 0.008 0.000 0.297 63 F C 2.344 178.118 175.800 -0.042 0.000 1.164 63 F CA 0.815 58.721 58.000 -0.156 0.000 1.472 63 F CB -1.133 37.800 39.000 -0.113 0.000 1.108 63 F HN 0.186 nan 8.300 nan 0.000 0.596 64 S N -2.034 113.682 115.700 0.026 0.000 2.554 64 S HA 0.237 4.712 4.470 0.008 0.000 0.226 64 S C 0.553 175.170 174.600 0.029 0.000 0.980 64 S CA -0.326 57.906 58.200 0.053 0.000 0.939 64 S CB -0.743 62.482 63.200 0.042 0.000 0.832 64 S HN 0.028 nan 8.310 nan 0.000 0.486 65 V N 2.349 122.275 119.914 0.020 0.000 3.566 65 V HA 0.127 4.252 4.120 0.008 0.000 0.301 65 V C 0.508 176.652 176.094 0.082 0.000 1.105 65 V CA -0.000 62.340 62.300 0.068 0.000 1.142 65 V CB 0.666 32.587 31.823 0.162 0.000 1.107 65 V HN 0.548 nan 8.190 nan 0.000 0.481 66 D N 1.254 121.702 120.400 0.079 0.000 2.455 66 D HA -0.037 4.608 4.640 0.008 0.000 0.241 66 D C 1.062 177.404 176.300 0.071 0.000 1.138 66 D CA 1.039 55.078 54.000 0.065 0.000 0.877 66 D CB 1.069 41.901 40.800 0.052 0.000 1.187 66 D HN 0.561 nan 8.370 nan 0.000 0.451 67 S N 1.619 117.355 115.700 0.060 0.000 2.693 67 S HA -0.126 4.349 4.470 0.008 0.000 0.243 67 S C 1.381 176.012 174.600 0.052 0.000 0.973 67 S CA 0.997 59.232 58.200 0.059 0.000 0.969 67 S CB -0.558 62.670 63.200 0.047 0.000 0.771 67 S HN 0.480 nan 8.310 nan 0.000 0.542 68 S N -0.422 115.308 115.700 0.051 0.000 2.556 68 S HA 0.172 4.647 4.470 0.008 0.000 0.216 68 S C 1.352 175.978 174.600 0.043 0.000 0.970 68 S CA -0.231 57.992 58.200 0.040 0.000 0.912 68 S CB -0.230 62.988 63.200 0.031 0.000 0.790 68 S HN 0.452 nan 8.310 nan 0.000 0.504 69 I N 4.337 124.946 120.570 0.066 0.000 2.546 69 I HA -0.067 4.108 4.170 0.008 0.000 0.255 69 I C 1.711 177.873 176.117 0.075 0.000 1.163 69 I CA 0.801 62.146 61.300 0.075 0.000 1.457 69 I CB -0.512 37.584 38.000 0.159 0.000 1.092 69 I HN 0.481 nan 8.210 nan 0.000 0.434 70 N N 0.533 119.277 118.700 0.072 0.000 2.678 70 N HA -0.187 4.558 4.740 0.008 0.000 0.199 70 N C 1.130 176.665 175.510 0.042 0.000 1.353 70 N CA 0.779 53.866 53.050 0.061 0.000 0.916 70 N CB -0.280 38.239 38.487 0.053 0.000 1.057 70 N HN 0.600 nan 8.380 nan 0.000 0.449 71 Q N -0.922 118.902 119.800 0.040 0.000 2.391 71 Q HA 0.247 4.592 4.340 0.008 0.000 0.243 71 Q C 0.860 176.886 176.000 0.043 0.000 0.874 71 Q CA 0.161 55.984 55.803 0.033 0.000 0.950 71 Q CB 0.577 29.331 28.738 0.027 0.000 1.103 71 Q HN 0.303 nan 8.270 nan 0.000 0.544 72 S N -0.095 115.637 115.700 0.053 0.000 2.511 72 S HA 0.216 4.691 4.470 0.008 0.000 0.214 72 S C 0.332 175.021 174.600 0.148 0.000 0.997 72 S CA 0.124 58.383 58.200 0.099 0.000 0.908 72 S CB 0.713 63.938 63.200 0.042 0.000 0.803 72 S HN 0.128 nan 8.310 nan 0.000 0.504 73 I N 0.858 121.479 120.570 0.086 0.000 2.465 73 I HA 0.390 4.565 4.170 0.008 0.000 0.291 73 I C 1.190 177.311 176.117 0.005 0.000 1.014 73 I CA -0.245 61.094 61.300 0.065 0.000 1.093 73 I CB 1.252 39.339 38.000 0.144 0.000 1.267 73 I HN 0.144 nan 8.210 nan 0.000 0.431 74 G N 3.910 112.666 108.800 -0.073 0.000 2.608 74 G HA2 0.429 4.394 3.960 0.008 0.000 0.210 74 G HA3 0.429 4.394 3.960 0.008 0.000 0.210 74 G C 0.508 175.371 174.900 -0.063 0.000 1.139 74 G CA 0.361 45.409 45.100 -0.087 0.000 0.812 74 G HN 0.797 nan 8.290 nan 0.000 0.529 75 G N -1.148 107.629 108.800 -0.039 0.000 2.667 75 G HA2 0.480 4.445 3.960 0.008 0.000 0.294 75 G HA3 0.480 4.445 3.960 0.008 0.000 0.294 75 G C -1.979 173.028 174.900 0.177 0.000 1.467 75 G CA -0.387 44.753 45.100 0.067 0.000 0.852 75 G HN 0.503 nan 8.290 nan 0.000 0.521 76 V N 1.568 121.629 119.914 0.246 0.000 2.444 76 V HA 0.477 4.602 4.120 0.008 0.000 0.294 76 V C 0.255 176.460 176.094 0.185 0.000 1.022 76 V CA -0.722 61.712 62.300 0.224 0.000 0.850 76 V CB 1.318 33.264 31.823 0.205 0.000 0.992 76 V HN 0.693 nan 8.190 nan 0.000 0.426 77 I N 5.275 125.954 120.570 0.182 0.000 2.529 77 I HA 0.353 4.528 4.170 0.008 0.000 0.284 77 I C -0.241 175.884 176.117 0.014 0.000 1.082 77 I CA 0.043 61.355 61.300 0.021 0.000 1.406 77 I CB 0.897 38.935 38.000 0.064 0.000 1.405 77 I HN 0.398 nan 8.210 nan 0.000 0.548 78 L N 5.181 126.370 121.223 -0.057 0.000 2.323 78 L HA 0.488 4.833 4.340 0.008 0.000 0.265 78 L C -0.617 176.310 176.870 0.095 0.000 1.012 78 L CA -0.788 54.058 54.840 0.010 0.000 0.820 78 L CB 2.103 44.122 42.059 -0.066 0.000 1.334 78 L HN 0.366 nan 8.230 nan 0.000 0.427 79 F N 0.736 120.682 119.950 -0.006 0.000 2.385 79 F HA 0.236 4.768 4.527 0.009 0.000 0.336 79 F C 1.645 177.503 175.800 0.097 0.000 1.100 79 F CA -0.024 57.999 58.000 0.039 0.000 1.116 79 F CB 0.579 39.613 39.000 0.057 0.000 1.166 79 F HN 0.481 nan 8.300 nan 0.000 0.511 80 H N 3.377 122.198 119.070 -0.416 0.000 2.272 80 H HA -0.260 4.301 4.556 0.008 0.000 0.289 80 H C 1.945 177.283 175.328 0.018 0.000 1.100 80 H CA 2.704 58.659 56.048 -0.155 0.000 1.209 80 H CB -0.091 29.514 29.762 -0.261 0.000 1.348 80 H HN 0.878 nan 8.280 nan 0.000 0.481 81 E N -0.358 119.816 120.200 -0.043 0.000 2.035 81 E HA -0.203 4.153 4.350 0.008 0.000 0.204 81 E C 2.078 178.784 176.600 0.177 0.000 1.025 81 E CA 2.506 58.974 56.400 0.113 0.000 0.835 81 E CB -0.186 29.621 29.700 0.178 0.000 0.764 81 E HN 0.506 nan 8.360 nan 0.000 0.457 82 T N 1.911 116.590 114.554 0.208 0.000 2.624 82 T HA -0.226 4.129 4.350 0.008 0.000 0.268 82 T C 1.927 176.703 174.700 0.126 0.000 1.041 82 T CA 1.553 63.769 62.100 0.193 0.000 1.159 82 T CB -0.528 68.431 68.868 0.152 0.000 0.863 82 T HN 0.240 nan 8.240 nan 0.000 0.434 83 L N -0.205 121.031 121.223 0.022 0.000 2.661 83 L HA -0.097 4.248 4.340 0.008 0.000 0.236 83 L C 0.751 177.434 176.870 -0.312 0.000 1.176 83 L CA 1.374 56.125 54.840 -0.148 0.000 0.836 83 L CB -0.218 41.722 42.059 -0.198 0.000 0.960 83 L HN 0.353 nan 8.230 nan 0.000 0.455 84 Y N -2.120 118.144 120.300 -0.060 0.000 2.717 84 Y HA 0.273 4.828 4.550 0.008 0.000 0.250 84 Y C 0.691 176.591 175.900 0.001 0.000 1.149 84 Y CA -0.713 57.353 58.100 -0.057 0.000 1.211 84 Y CB 0.331 38.728 38.460 -0.105 0.000 1.289 84 Y HN 0.106 nan 8.280 nan 0.000 0.552 85 Q N 1.152 121.073 119.800 0.203 0.000 2.317 85 Q HA 0.387 4.732 4.340 0.008 0.000 0.229 85 Q C -0.562 175.370 176.000 -0.112 0.000 0.984 85 Q CA -0.287 55.627 55.803 0.184 0.000 0.911 85 Q CB 1.462 30.470 28.738 0.450 0.000 1.217 85 Q HN 0.168 nan 8.270 nan 0.000 0.501 86 K N 1.436 121.655 120.400 -0.302 0.000 2.371 86 K HA 0.186 4.511 4.320 0.008 0.000 0.251 86 K C -1.100 175.079 176.600 -0.701 0.000 0.934 86 K CA -0.855 55.108 56.287 -0.540 0.000 0.798 86 K CB 1.372 33.726 32.500 -0.244 0.000 1.204 86 K HN 0.623 nan 8.250 nan 0.000 0.427 87 D N 0.473 120.397 120.400 -0.792 0.000 2.357 87 D HA -0.002 4.643 4.640 0.008 0.000 0.242 87 D C 0.321 176.504 176.300 -0.195 0.000 1.153 87 D CA -0.192 53.530 54.000 -0.463 0.000 0.918 87 D CB 1.035 41.663 40.800 -0.287 0.000 1.181 87 D HN 0.329 nan 8.370 nan 0.000 0.435 88 S N 0.208 115.860 115.700 -0.079 0.000 2.481 88 S HA -0.200 4.275 4.470 0.008 0.000 0.253 88 S C 1.194 175.771 174.600 -0.039 0.000 0.998 88 S CA 1.137 59.318 58.200 -0.032 0.000 0.972 88 S CB -0.249 62.956 63.200 0.008 0.000 0.751 88 S HN 0.539 nan 8.310 nan 0.000 0.515 89 Q N -0.683 119.081 119.800 -0.061 0.000 2.247 89 Q HA 0.309 4.655 4.340 0.008 0.000 0.211 89 Q C 1.362 177.325 176.000 -0.062 0.000 0.861 89 Q CA 0.591 56.366 55.803 -0.048 0.000 0.949 89 Q CB 0.409 29.125 28.738 -0.037 0.000 1.115 89 Q HN 0.570 nan 8.270 nan 0.000 0.507 90 G N 1.696 110.441 108.800 -0.092 0.000 2.159 90 G HA2 -0.277 3.688 3.960 0.008 0.000 0.256 90 G HA3 -0.277 3.688 3.960 0.008 0.000 0.256 90 G C 0.004 174.837 174.900 -0.111 0.000 0.977 90 G CA 0.088 45.133 45.100 -0.091 0.000 0.652 90 G HN 0.238 nan 8.290 nan 0.000 0.531 91 K N 0.059 120.377 120.400 -0.137 0.000 2.174 91 K HA 0.571 4.896 4.320 0.008 0.000 0.275 91 K C 0.680 177.149 176.600 -0.219 0.000 1.015 91 K CA -0.699 55.507 56.287 -0.135 0.000 0.933 91 K CB 1.172 33.614 32.500 -0.097 0.000 1.025 91 K HN 0.191 nan 8.250 nan 0.000 0.463 92 L N 3.705 124.825 121.223 -0.171 0.000 2.410 92 L HA 0.055 4.400 4.340 0.008 0.000 0.273 92 L C 0.956 177.731 176.870 -0.158 0.000 1.144 92 L CA -0.206 54.520 54.840 -0.190 0.000 0.863 92 L CB -0.001 41.976 42.059 -0.135 0.000 1.140 92 L HN 0.620 nan 8.230 nan 0.000 0.463 93 F N 1.687 121.538 119.950 -0.165 0.000 2.346 93 F HA -0.173 4.359 4.527 0.009 0.000 0.301 93 F C 2.382 177.970 175.800 -0.353 0.000 1.070 93 F CA 1.076 58.902 58.000 -0.289 0.000 1.407 93 F CB -0.568 38.194 39.000 -0.396 0.000 1.072 93 F HN 0.515 nan 8.300 nan 0.000 0.543 94 R N 0.186 120.626 120.500 -0.099 0.000 2.148 94 R HA -0.045 4.300 4.340 0.008 0.000 0.223 94 R C 1.678 177.912 176.300 -0.110 0.000 1.088 94 R CA 1.256 57.264 56.100 -0.154 0.000 0.985 94 R CB -0.074 30.100 30.300 -0.211 0.000 0.880 94 R HN 0.145 nan 8.270 nan 0.000 0.451 95 N N -0.223 118.427 118.700 -0.083 0.000 2.368 95 N HA 0.043 4.789 4.740 0.008 0.000 0.178 95 N C 1.551 177.044 175.510 -0.029 0.000 1.076 95 N CA 0.415 53.432 53.050 -0.054 0.000 0.889 95 N CB 0.345 38.801 38.487 -0.052 0.000 1.040 95 N HN 0.211 nan 8.380 nan 0.000 0.463 96 I N 1.135 121.693 120.570 -0.019 0.000 2.361 96 I HA -0.223 3.952 4.170 0.008 0.000 0.251 96 I C 1.796 177.932 176.117 0.030 0.000 1.133 96 I CA 1.109 62.423 61.300 0.024 0.000 1.413 96 I CB 0.031 38.084 38.000 0.088 0.000 1.073 96 I HN 0.041 nan 8.210 nan 0.000 0.424 97 L N 0.089 121.307 121.223 -0.008 0.000 2.145 97 L HA -0.100 4.245 4.340 0.008 0.000 0.201 97 L C 2.472 179.348 176.870 0.010 0.000 1.075 97 L CA 0.823 55.667 54.840 0.006 0.000 0.773 97 L CB -0.550 41.479 42.059 -0.050 0.000 0.936 97 L HN 0.066 nan 8.230 nan 0.000 0.451 98 K N 0.126 120.520 120.400 -0.010 0.000 2.362 98 K HA -0.249 4.076 4.320 0.008 0.000 0.202 98 K C 1.840 178.444 176.600 0.007 0.000 1.045 98 K CA 1.277 57.563 56.287 -0.001 0.000 0.936 98 K CB 0.212 32.704 32.500 -0.014 0.000 0.747 98 K HN 0.124 nan 8.250 nan 0.000 0.467 99 E N 1.121 121.328 120.200 0.011 0.000 2.012 99 E HA -0.072 4.283 4.350 0.008 0.000 0.192 99 E C 1.432 178.047 176.600 0.026 0.000 0.977 99 E CA 1.444 57.854 56.400 0.017 0.000 0.832 99 E CB -0.014 29.698 29.700 0.019 0.000 0.790 99 E HN 0.112 nan 8.360 nan 0.000 0.466 100 K N -1.065 119.357 120.400 0.037 0.000 2.066 100 K HA -0.222 4.103 4.320 0.008 0.000 0.221 100 K C 0.953 177.575 176.600 0.037 0.000 1.056 100 K CA 1.645 57.959 56.287 0.044 0.000 0.950 100 K CB -0.374 32.165 32.500 0.065 0.000 0.726 100 K HN 0.432 nan 8.250 nan 0.000 0.456 101 G N -0.011 108.812 108.800 0.037 0.000 2.598 101 G HA2 -0.000 3.965 3.960 0.008 0.000 0.221 101 G HA3 -0.000 3.965 3.960 0.008 0.000 0.221 101 G C -0.205 174.714 174.900 0.032 0.000 1.019 101 G CA -0.655 44.463 45.100 0.029 0.000 0.912 101 G HN 0.099 nan 8.290 nan 0.000 0.574 102 I N 1.270 121.866 120.570 0.044 0.000 2.437 102 I HA 0.496 4.671 4.170 0.008 0.000 0.298 102 I C 0.517 176.670 176.117 0.059 0.000 0.984 102 I CA -1.275 60.058 61.300 0.055 0.000 1.214 102 I CB 1.911 39.961 38.000 0.085 0.000 1.365 102 I HN -0.174 nan 8.210 nan 0.000 0.469 103 V N 6.252 126.213 119.914 0.079 0.000 2.567 103 V HA 0.237 4.363 4.120 0.008 0.000 0.289 103 V C 0.208 176.446 176.094 0.240 0.000 1.049 103 V CA -0.686 61.698 62.300 0.140 0.000 0.969 103 V CB 1.631 33.536 31.823 0.136 0.000 0.995 103 V HN 0.403 nan 8.190 nan 0.000 0.471 104 V N 3.435 123.445 119.914 0.159 0.000 2.465 104 V HA 0.730 4.855 4.120 0.008 0.000 0.279 104 V C 0.773 176.802 176.094 -0.108 0.000 1.045 104 V CA -0.090 62.235 62.300 0.042 0.000 0.938 104 V CB 1.058 32.841 31.823 -0.067 0.000 0.986 104 V HN 1.005 nan 8.190 nan 0.000 0.467 105 G N 3.022 111.596 108.800 -0.377 0.000 2.511 105 G HA2 0.718 4.683 3.960 0.008 0.000 0.318 105 G HA3 0.718 4.683 3.960 0.008 0.000 0.318 105 G C -1.492 173.059 174.900 -0.583 0.000 1.210 105 G CA -0.611 43.834 45.100 -1.092 0.000 0.969 105 G HN 0.613 nan 8.290 nan 0.000 0.484 106 I N -0.095 120.113 120.570 -0.604 0.000 2.439 106 I HA 0.384 4.559 4.170 0.008 0.000 0.285 106 I C 0.133 176.029 176.117 -0.369 0.000 1.021 106 I CA -1.269 59.736 61.300 -0.492 0.000 1.091 106 I CB 1.680 39.163 38.000 -0.862 0.000 1.242 106 I HN 0.397 nan 8.210 nan 0.000 0.439 107 K N 7.305 127.588 120.400 -0.195 0.000 2.165 107 K HA 0.146 4.471 4.320 0.008 0.000 0.270 107 K C 0.420 176.938 176.600 -0.136 0.000 1.091 107 K CA 0.114 56.345 56.287 -0.092 0.000 1.019 107 K CB 0.164 32.705 32.500 0.069 0.000 1.101 107 K HN 0.782 nan 8.250 nan 0.000 0.397 108 L N 2.339 123.454 121.223 -0.181 0.000 2.395 108 L HA -0.080 4.266 4.340 0.008 0.000 0.218 108 L C 0.964 177.690 176.870 -0.240 0.000 1.130 108 L CA 0.199 54.934 54.840 -0.175 0.000 0.826 108 L CB -0.632 41.353 42.059 -0.122 0.000 0.941 108 L HN 0.747 nan 8.230 nan 0.000 0.451 127 L N 0.791 122.337 121.223 0.538 0.000 1.981 127 L HA -0.113 4.232 4.340 0.008 0.000 0.237 127 L C 1.060 178.056 176.870 0.210 0.000 1.095 127 L CA 1.655 56.724 54.840 0.381 0.000 0.820 127 L CB -0.678 41.524 42.059 0.238 0.000 0.914 127 L HN 0.171 nan 8.230 nan 0.000 0.442 128 D N 0.824 121.310 120.400 0.143 0.000 2.752 128 D HA 0.034 4.679 4.640 0.008 0.000 0.225 128 D C 0.863 177.212 176.300 0.082 0.000 1.104 128 D CA 1.584 55.640 54.000 0.093 0.000 0.832 128 D CB 0.210 41.050 40.800 0.067 0.000 1.161 128 D HN 0.640 nan 8.370 nan 0.000 0.505 129 G N 2.268 111.110 108.800 0.070 0.000 2.326 129 G HA2 -0.230 3.735 3.960 0.008 0.000 0.286 129 G HA3 -0.230 3.735 3.960 0.008 0.000 0.286 129 G C 0.434 175.384 174.900 0.084 0.000 1.096 129 G CA -0.023 45.113 45.100 0.059 0.000 1.003 129 G HN 0.467 nan 8.290 nan 0.000 0.503 130 L N -0.065 121.224 121.223 0.109 0.000 2.878 130 L HA 0.430 4.775 4.340 0.008 0.000 0.253 130 L C 2.352 179.303 176.870 0.136 0.000 1.135 130 L CA 1.769 56.698 54.840 0.148 0.000 0.943 130 L CB 0.345 42.523 42.059 0.199 0.000 1.307 130 L HN 0.406 nan 8.230 nan 0.000 0.545 131 S N -0.319 115.441 115.700 0.100 0.000 2.345 131 S HA -0.139 4.336 4.470 0.008 0.000 0.220 131 S C 1.666 176.310 174.600 0.073 0.000 1.031 131 S CA 1.675 59.924 58.200 0.081 0.000 0.996 131 S CB -0.013 63.222 63.200 0.057 0.000 0.882 131 S HN 0.526 nan 8.310 nan 0.000 0.445 132 E N -0.076 120.157 120.200 0.055 0.000 2.478 132 E HA 0.097 4.452 4.350 0.008 0.000 0.194 132 E C 2.148 178.766 176.600 0.030 0.000 1.045 132 E CA -0.128 56.293 56.400 0.035 0.000 0.868 132 E CB 0.097 29.806 29.700 0.016 0.000 0.885 132 E HN 0.395 nan 8.360 nan 0.000 0.505 133 R N 0.008 120.546 120.500 0.064 0.000 2.093 133 R HA -0.048 4.297 4.340 0.008 0.000 0.224 133 R C 1.957 178.358 176.300 0.168 0.000 1.101 133 R CA 0.938 57.081 56.100 0.072 0.000 0.979 133 R CB -0.104 30.278 30.300 0.137 0.000 0.877 133 R HN 0.189 nan 8.270 nan 0.000 0.441 134 C N 0.135 119.573 119.300 0.230 0.000 2.610 134 C HA 0.102 4.567 4.460 0.008 0.000 0.285 134 C C 2.785 177.893 174.990 0.196 0.000 1.267 134 C CA 0.884 60.085 59.018 0.305 0.000 1.716 134 C CB -0.856 27.012 27.740 0.213 0.000 2.117 134 C HN 0.684 nan 8.230 nan 0.000 0.481 135 A N 0.214 123.102 122.820 0.113 0.000 2.082 135 A HA -0.362 3.963 4.320 0.008 0.000 0.224 135 A C 1.922 179.532 177.584 0.044 0.000 1.179 135 A CA 2.758 54.836 52.037 0.068 0.000 0.670 135 A CB -0.751 18.274 19.000 0.042 0.000 0.817 135 A HN 0.766 nan 8.150 nan 0.000 0.475 136 Q N -1.168 118.636 119.800 0.007 0.000 1.916 136 Q HA -0.152 4.193 4.340 0.008 0.000 0.203 136 Q C 1.798 177.780 176.000 -0.030 0.000 0.983 136 Q CA 2.255 58.014 55.803 -0.073 0.000 0.846 136 Q CB -0.743 27.856 28.738 -0.231 0.000 0.909 136 Q HN 0.623 nan 8.270 nan 0.000 0.427 137 Y N 0.949 121.286 120.300 0.062 0.000 2.096 137 Y HA -0.296 4.259 4.550 0.009 0.000 0.278 137 Y C 2.333 178.231 175.900 -0.003 0.000 1.192 137 Y CA 1.887 60.003 58.100 0.027 0.000 1.143 137 Y CB -0.780 37.693 38.460 0.021 0.000 0.963 137 Y HN 0.213 nan 8.280 nan 0.000 0.505 138 K N 1.153 121.661 120.400 0.179 0.000 2.044 138 K HA -0.237 4.088 4.320 0.008 0.000 0.210 138 K C 1.819 178.455 176.600 0.059 0.000 1.049 138 K CA 2.046 58.393 56.287 0.101 0.000 0.927 138 K CB -0.375 32.176 32.500 0.085 0.000 0.713 138 K HN 0.241 nan 8.250 nan 0.000 0.443 139 K N -0.428 119.999 120.400 0.046 0.000 2.525 139 K HA -0.047 4.278 4.320 0.008 0.000 0.192 139 K C 0.197 176.800 176.600 0.006 0.000 1.029 139 K CA 0.874 57.173 56.287 0.021 0.000 1.029 139 K CB 0.142 32.650 32.500 0.014 0.000 0.814 139 K HN 0.151 nan 8.250 nan 0.000 0.503 140 D N -1.294 119.110 120.400 0.006 0.000 2.389 140 D HA 0.145 4.790 4.640 0.008 0.000 0.206 140 D C 0.692 176.945 176.300 -0.078 0.000 1.055 140 D CA 0.770 54.744 54.000 -0.044 0.000 0.856 140 D CB 1.285 42.048 40.800 -0.062 0.000 0.957 140 D HN 0.337 nan 8.370 nan 0.000 0.509 141 G N -0.370 108.409 108.800 -0.034 0.000 2.273 141 G HA2 -0.161 3.804 3.960 0.008 0.000 0.162 141 G HA3 -0.161 3.804 3.960 0.008 0.000 0.162 141 G C 0.038 174.923 174.900 -0.024 0.000 1.006 141 G CA -0.014 45.060 45.100 -0.042 0.000 0.704 141 G HN 0.160 nan 8.290 nan 0.000 0.487 142 V N 0.852 120.766 119.914 0.000 0.000 2.617 142 V HA 0.619 4.744 4.120 0.008 0.000 0.298 142 V C 0.382 176.502 176.094 0.043 0.000 1.048 142 V CA -0.175 62.117 62.300 -0.013 0.000 0.964 142 V CB 1.810 33.606 31.823 -0.045 0.000 1.004 142 V HN 0.164 nan 8.190 nan 0.000 0.466 143 D N 1.207 121.661 120.400 0.090 0.000 2.480 143 D HA 0.178 4.823 4.640 0.008 0.000 0.243 143 D C -0.250 176.197 176.300 0.244 0.000 1.120 143 D CA 0.621 54.715 54.000 0.157 0.000 0.835 143 D CB 1.480 42.382 40.800 0.170 0.000 1.204 143 D HN 0.532 nan 8.370 nan 0.000 0.513 144 F N 0.330 120.292 119.950 0.020 0.000 2.581 144 F HA 0.712 5.244 4.527 0.008 0.000 0.311 144 F C -0.222 175.596 175.800 0.030 0.000 1.113 144 F CA -1.108 56.910 58.000 0.029 0.000 0.935 144 F CB 1.315 40.327 39.000 0.020 0.000 1.232 144 F HN -0.198 nan 8.300 nan 0.000 0.445 145 G N 1.854 110.666 108.800 0.020 0.000 2.642 145 G HA2 0.595 4.560 3.960 0.008 0.000 0.291 145 G HA3 0.595 4.560 3.960 0.008 0.000 0.291 145 G C -1.622 173.347 174.900 0.114 0.000 1.345 145 G CA -1.104 43.959 45.100 -0.062 0.000 1.043 145 G HN 0.878 nan 8.290 nan 0.000 0.528 146 K N -0.110 120.342 120.400 0.085 0.000 2.762 146 K HA 0.089 4.414 4.320 0.008 0.000 0.272 146 K C -1.925 174.705 176.600 0.049 0.000 1.093 146 K CA -0.677 55.700 56.287 0.150 0.000 1.048 146 K CB 1.309 33.869 32.500 0.100 0.000 1.304 146 K HN 0.540 nan 8.250 nan 0.000 0.511 147 W N 5.528 126.668 121.300 -0.268 0.000 2.438 147 W HA 0.501 5.166 4.660 0.008 0.000 0.324 147 W C -1.257 175.162 176.519 -0.166 0.000 1.119 147 W CA -0.760 56.302 57.345 -0.472 0.000 1.221 147 W CB 1.102 29.792 29.460 -1.283 0.000 1.253 147 W HN 0.592 nan 8.180 nan 0.000 0.555 148 R N 7.609 128.116 120.500 0.012 0.000 2.538 148 R HA 0.412 4.757 4.340 0.008 0.000 0.292 148 R C -2.845 173.509 176.300 0.089 0.000 1.008 148 R CA -1.433 54.756 56.100 0.147 0.000 0.896 148 R CB 2.632 32.953 30.300 0.034 0.000 1.187 148 R HN 0.286 nan 8.270 nan 0.000 0.440 149 P HA 0.212 nan 4.420 nan 0.000 0.293 149 P C -0.499 176.858 177.300 0.096 0.000 1.427 149 P CA -0.533 62.683 63.100 0.192 0.000 1.031 149 P CB 1.819 33.700 31.700 0.302 0.000 1.035 150 V N 4.899 124.843 119.914 0.051 0.000 2.740 150 V HA 0.165 4.291 4.120 0.008 0.000 0.303 150 V C 0.827 176.938 176.094 0.028 0.000 1.054 150 V CA 0.351 62.669 62.300 0.031 0.000 1.106 150 V CB 0.250 32.080 31.823 0.012 0.000 0.957 150 V HN 0.416 nan 8.190 nan 0.000 0.486 151 L N 5.237 126.471 121.223 0.019 0.000 2.409 151 L HA 0.788 5.133 4.340 0.008 0.000 0.262 151 L C -0.153 176.717 176.870 -0.000 0.000 0.992 151 L CA -0.785 54.061 54.840 0.010 0.000 0.817 151 L CB 2.323 44.388 42.059 0.009 0.000 1.350 151 L HN 0.838 nan 8.230 nan 0.000 0.411 152 R N 1.518 122.013 120.500 -0.008 0.000 2.929 152 R HA 0.747 5.092 4.340 0.008 0.000 0.259 152 R C -0.946 175.337 176.300 -0.029 0.000 1.141 152 R CA -0.947 55.142 56.100 -0.018 0.000 0.991 152 R CB 1.622 31.914 30.300 -0.015 0.000 1.287 152 R HN 0.586 nan 8.270 nan 0.000 0.450 161 L N 2.144 123.372 121.223 0.010 0.000 2.463 161 L HA 0.654 4.999 4.340 0.008 0.000 0.219 161 L C 1.834 178.713 176.870 0.015 0.000 1.088 161 L CA 1.454 56.302 54.840 0.013 0.000 0.849 161 L CB -0.392 41.675 42.059 0.013 0.000 1.012 161 L HN 0.318 nan 8.230 nan 0.000 0.468 162 A N 0.118 122.945 122.820 0.013 0.000 1.844 162 A HA 0.040 4.365 4.320 0.008 0.000 0.212 162 A C 2.111 179.703 177.584 0.013 0.000 1.221 162 A CA 1.319 53.366 52.037 0.016 0.000 0.607 162 A CB -0.723 18.285 19.000 0.014 0.000 0.878 162 A HN 0.314 nan 8.150 nan 0.000 0.451 163 I N -0.229 120.344 120.570 0.005 0.000 2.109 163 I HA -0.441 3.734 4.170 0.008 0.000 0.233 163 I C 2.861 178.977 176.117 -0.001 0.000 1.005 163 I CA 2.377 63.676 61.300 -0.001 0.000 1.294 163 I CB -0.500 37.497 38.000 -0.005 0.000 1.005 163 I HN 0.556 nan 8.210 nan 0.000 0.392 164 Q N 0.124 119.926 119.800 0.003 0.000 2.217 164 Q HA -0.310 4.035 4.340 0.008 0.000 0.209 164 Q C 1.936 177.940 176.000 0.006 0.000 0.988 164 Q CA 2.105 57.911 55.803 0.006 0.000 0.878 164 Q CB 0.036 28.782 28.738 0.013 0.000 0.909 164 Q HN 0.383 nan 8.270 nan 0.000 0.424 165 E N 0.487 120.693 120.200 0.011 0.000 2.008 165 E HA -0.118 4.237 4.350 0.008 0.000 0.191 165 E C 1.660 178.264 176.600 0.007 0.000 0.986 165 E CA 1.541 57.952 56.400 0.017 0.000 0.807 165 E CB -0.165 29.552 29.700 0.029 0.000 0.766 165 E HN 0.405 nan 8.360 nan 0.000 0.450 166 N N 0.785 119.496 118.700 0.017 0.000 2.060 166 N HA -0.254 4.491 4.740 0.008 0.000 0.195 166 N C 1.707 177.190 175.510 -0.046 0.000 1.028 166 N CA 1.646 54.709 53.050 0.023 0.000 0.861 166 N CB -0.527 37.985 38.487 0.040 0.000 1.029 166 N HN 0.255 nan 8.380 nan 0.000 0.428 167 A N 2.102 124.889 122.820 -0.056 0.000 1.835 167 A HA -0.148 4.177 4.320 0.008 0.000 0.215 167 A C 2.097 179.587 177.584 -0.157 0.000 1.199 167 A CA 1.385 53.358 52.037 -0.108 0.000 0.615 167 A CB -0.824 18.131 19.000 -0.075 0.000 0.838 167 A HN 0.281 nan 8.150 nan 0.000 0.444 168 N N 0.031 118.679 118.700 -0.086 0.000 2.348 168 N HA -0.127 4.618 4.740 0.008 0.000 0.185 168 N C 1.831 177.253 175.510 -0.145 0.000 1.019 168 N CA 1.181 54.195 53.050 -0.059 0.000 0.880 168 N CB -0.233 38.307 38.487 0.088 0.000 0.965 168 N HN 0.504 nan 8.380 nan 0.000 0.437 169 A N 1.412 124.147 122.820 -0.142 0.000 1.840 169 A HA -0.052 4.273 4.320 0.008 0.000 0.214 169 A C 2.350 179.688 177.584 -0.409 0.000 1.198 169 A CA 0.638 52.548 52.037 -0.212 0.000 0.608 169 A CB -0.812 18.115 19.000 -0.122 0.000 0.839 169 A HN 0.158 nan 8.150 nan 0.000 0.443 170 L N -0.552 120.442 121.223 -0.382 0.000 1.957 170 L HA -0.331 4.014 4.340 0.008 0.000 0.228 170 L C 3.106 179.725 176.870 -0.419 0.000 1.086 170 L CA 1.677 56.294 54.840 -0.371 0.000 0.796 170 L CB -0.853 41.053 42.059 -0.254 0.000 0.900 170 L HN 0.458 nan 8.230 nan 0.000 0.439 171 A N -0.548 121.982 122.820 -0.483 0.000 1.985 171 A HA -0.333 3.992 4.320 0.008 0.000 0.223 171 A C 2.353 179.563 177.584 -0.624 0.000 1.189 171 A CA 2.489 54.139 52.037 -0.645 0.000 0.658 171 A CB -0.780 17.648 19.000 -0.953 0.000 0.820 171 A HN 0.431 nan 8.150 nan 0.000 0.464 172 R N -1.950 118.244 120.500 -0.510 0.000 2.064 172 R HA -0.166 4.179 4.340 0.008 0.000 0.228 172 R C 2.222 178.422 176.300 -0.167 0.000 1.144 172 R CA 1.864 57.866 56.100 -0.164 0.000 0.932 172 R CB -0.670 29.595 30.300 -0.059 0.000 0.833 172 R HN 0.688 nan 8.270 nan 0.000 0.429 173 Y N 1.018 121.083 120.300 -0.392 0.000 2.030 173 Y HA -0.357 4.198 4.550 0.008 0.000 0.272 173 Y C 1.923 177.711 175.900 -0.186 0.000 1.185 173 Y CA 1.536 59.420 58.100 -0.361 0.000 1.120 173 Y CB -1.180 36.838 38.460 -0.736 0.000 0.955 173 Y HN 0.182 nan 8.280 nan 0.000 0.495 174 A N 0.812 123.071 122.820 -0.935 0.000 1.869 174 A HA -0.307 4.018 4.320 0.008 0.000 0.218 174 A C 2.564 179.920 177.584 -0.379 0.000 1.203 174 A CA 3.520 55.033 52.037 -0.873 0.000 0.638 174 A CB -1.763 16.851 19.000 -0.643 0.000 0.831 174 A HN 0.890 nan 8.150 nan 0.000 0.450 175 S N -0.006 115.553 115.700 -0.236 0.000 2.462 175 S HA -0.166 4.309 4.470 0.008 0.000 0.243 175 S C 1.698 176.264 174.600 -0.056 0.000 1.003 175 S CA 1.642 59.784 58.200 -0.096 0.000 0.970 175 S CB -0.896 62.296 63.200 -0.013 0.000 0.762 175 S HN 0.547 nan 8.310 nan 0.000 0.510 176 I N 0.874 121.415 120.570 -0.049 0.000 2.296 176 I HA -0.078 4.097 4.170 0.008 0.000 0.242 176 I C 2.531 178.661 176.117 0.022 0.000 1.087 176 I CA 0.588 61.897 61.300 0.014 0.000 1.393 176 I CB -1.038 37.006 38.000 0.073 0.000 1.093 176 I HN 0.334 nan 8.210 nan 0.000 0.421 177 C N 1.230 120.541 119.300 0.018 0.000 2.392 177 C HA -0.198 4.267 4.460 0.008 0.000 0.276 177 C C 2.895 177.899 174.990 0.022 0.000 1.212 177 C CA 0.865 59.911 59.018 0.046 0.000 1.791 177 C CB -1.265 26.488 27.740 0.022 0.000 2.063 177 C HN 0.554 nan 8.230 nan 0.000 0.481 178 Q N 0.220 120.012 119.800 -0.013 0.000 2.135 178 Q HA -0.190 4.155 4.340 0.008 0.000 0.204 178 Q C 2.164 178.154 176.000 -0.016 0.000 0.981 178 Q CA 1.267 57.061 55.803 -0.014 0.000 0.856 178 Q CB -0.557 28.162 28.738 -0.032 0.000 0.902 178 Q HN 0.723 nan 8.270 nan 0.000 0.425 179 Q N 0.407 120.202 119.800 -0.008 0.000 2.297 179 Q HA 0.000 4.345 4.340 0.008 0.000 0.204 179 Q C 0.345 176.353 176.000 0.013 0.000 0.962 179 Q CA 0.573 56.374 55.803 -0.003 0.000 0.879 179 Q CB 0.162 28.903 28.738 0.005 0.000 0.947 179 Q HN 0.369 nan 8.270 nan 0.000 0.462 180 N N 0.214 118.933 118.700 0.031 0.000 2.806 180 N HA 0.130 4.875 4.740 0.008 0.000 0.315 180 N C -0.114 175.427 175.510 0.053 0.000 1.738 180 N CA 0.108 53.186 53.050 0.048 0.000 0.993 180 N CB 0.953 39.485 38.487 0.074 0.000 1.324 180 N HN 0.150 nan 8.380 nan 0.000 0.493 181 G N 1.010 109.830 108.800 0.034 0.000 2.425 181 G HA2 -0.267 3.698 3.960 0.008 0.000 0.290 181 G HA3 -0.267 3.698 3.960 0.008 0.000 0.290 181 G C -0.106 174.833 174.900 0.065 0.000 0.863 181 G CA 0.715 45.838 45.100 0.038 0.000 1.047 181 G HN 0.364 nan 8.290 nan 0.000 0.495 182 L N -0.282 120.986 121.223 0.076 0.000 2.362 182 L HA 0.526 4.871 4.340 0.008 0.000 0.275 182 L C 0.201 177.142 176.870 0.117 0.000 0.998 182 L CA -0.766 54.140 54.840 0.111 0.000 0.820 182 L CB 2.404 44.533 42.059 0.117 0.000 1.270 182 L HN -0.035 nan 8.230 nan 0.000 0.415 183 V N 6.191 126.208 119.914 0.172 0.000 2.455 183 V HA 0.320 4.445 4.120 0.008 0.000 0.273 183 V C -2.031 174.177 176.094 0.190 0.000 1.045 183 V CA -1.090 61.300 62.300 0.148 0.000 0.976 183 V CB 1.026 32.919 31.823 0.117 0.000 0.993 183 V HN 0.588 nan 8.190 nan 0.000 0.475 184 P HA 0.353 nan 4.420 nan 0.000 0.300 184 P C -0.478 176.876 177.300 0.089 0.000 1.356 184 P CA -0.387 62.755 63.100 0.070 0.000 0.823 184 P CB 1.509 33.067 31.700 -0.236 0.000 0.934 185 I N 4.455 125.159 120.570 0.224 0.000 2.337 185 I HA 0.201 4.376 4.170 0.008 0.000 0.291 185 I C -0.861 175.358 176.117 0.170 0.000 1.046 185 I CA -0.659 60.737 61.300 0.159 0.000 1.324 185 I CB 0.886 39.005 38.000 0.198 0.000 1.409 185 I HN -0.026 nan 8.210 nan 0.000 0.494 186 V N 7.528 127.480 119.914 0.062 0.000 2.432 186 V HA 0.203 4.328 4.120 0.008 0.000 0.271 186 V C 0.464 176.581 176.094 0.038 0.000 1.046 186 V CA -0.304 62.022 62.300 0.043 0.000 0.945 186 V CB 1.032 32.780 31.823 -0.126 0.000 0.992 186 V HN 0.768 nan 8.190 nan 0.000 0.471 187 E N 7.332 127.587 120.200 0.092 0.000 2.969 187 E HA 0.275 4.630 4.350 0.008 0.000 0.213 187 E C -2.380 174.256 176.600 0.060 0.000 1.107 187 E CA -1.801 54.641 56.400 0.070 0.000 1.007 187 E CB 1.149 30.910 29.700 0.101 0.000 1.326 187 E HN 0.506 nan 8.360 nan 0.000 0.432 188 P HA 0.098 nan 4.420 nan 0.000 0.231 188 P C -0.339 176.973 177.300 0.020 0.000 1.811 188 P CA -0.023 63.085 63.100 0.012 0.000 1.051 188 P CB 0.027 31.709 31.700 -0.031 0.000 1.951 189 E N 1.153 121.374 120.200 0.035 0.000 2.392 189 E HA 0.283 4.638 4.350 0.008 0.000 0.259 189 E C -0.475 176.138 176.600 0.023 0.000 1.108 189 E CA -0.467 55.953 56.400 0.033 0.000 0.916 189 E CB 0.870 30.593 29.700 0.039 0.000 0.989 189 E HN 0.052 nan 8.360 nan 0.000 0.432 198 L N 0.707 121.962 121.223 0.055 0.000 1.965 198 L HA -0.228 4.117 4.340 0.008 0.000 0.226 198 L C 2.472 179.330 176.870 -0.019 0.000 1.083 198 L CA 2.696 57.408 54.840 -0.213 0.000 0.790 198 L CB -0.901 40.667 42.059 -0.817 0.000 0.898 198 L HN 0.719 nan 8.230 nan 0.000 0.439 199 E N -1.050 119.176 120.200 0.042 0.000 2.169 199 E HA -0.389 3.966 4.350 0.008 0.000 0.202 199 E C 2.109 178.821 176.600 0.187 0.000 1.016 199 E CA 2.436 58.896 56.400 0.100 0.000 0.817 199 E CB -1.132 28.634 29.700 0.110 0.000 0.736 199 E HN 0.837 nan 8.360 nan 0.000 0.462 200 H N -0.213 118.914 119.070 0.096 0.000 2.403 200 H HA -0.012 4.547 4.556 0.005 0.000 0.298 200 H C 2.386 177.773 175.328 0.098 0.000 1.059 200 H CA 1.242 57.365 56.048 0.125 0.000 1.363 200 H CB 0.122 29.945 29.762 0.103 0.000 1.410 200 H HN 0.344 nan 8.280 nan 0.000 0.528 201 C N 0.985 120.385 119.300 0.167 0.000 2.425 201 C HA -0.123 4.342 4.460 0.008 0.000 0.277 201 C C 2.762 177.817 174.990 0.109 0.000 1.280 201 C CA 1.597 60.654 59.018 0.065 0.000 1.744 201 C CB -1.018 26.723 27.740 0.002 0.000 1.989 201 C HN 0.703 nan 8.230 nan 0.000 0.491 202 Q N -1.007 118.869 119.800 0.126 0.000 2.002 202 Q HA -0.273 4.072 4.340 0.008 0.000 0.204 202 Q C 2.147 178.267 176.000 0.200 0.000 0.988 202 Q CA 2.391 58.272 55.803 0.130 0.000 0.843 202 Q CB -0.680 28.123 28.738 0.108 0.000 0.908 202 Q HN 0.891 nan 8.270 nan 0.000 0.420 203 Y N 0.228 120.576 120.300 0.080 0.000 2.102 203 Y HA -0.342 4.212 4.550 0.006 0.000 0.280 203 Y C 2.041 177.986 175.900 0.074 0.000 1.178 203 Y CA 1.407 59.546 58.100 0.065 0.000 1.146 203 Y CB -0.064 38.426 38.460 0.050 0.000 0.968 203 Y HN 0.032 nan 8.280 nan 0.000 0.504 204 V N 0.197 120.139 119.914 0.047 0.000 2.220 204 V HA -0.365 3.760 4.120 0.008 0.000 0.246 204 V C 2.284 178.379 176.094 0.001 0.000 1.049 204 V CA 2.509 64.762 62.300 -0.079 0.000 1.003 204 V CB -1.326 30.481 31.823 -0.027 0.000 0.634 204 V HN 0.490 nan 8.190 nan 0.000 0.444 205 T N -0.190 114.391 114.554 0.044 0.000 2.685 205 T HA -0.287 4.068 4.350 0.008 0.000 0.268 205 T C 1.774 176.509 174.700 0.059 0.000 1.034 205 T CA 2.144 64.273 62.100 0.048 0.000 1.149 205 T CB -0.361 68.543 68.868 0.061 0.000 0.860 205 T HN 0.637 nan 8.240 nan 0.000 0.449 206 E N 0.589 120.843 120.200 0.091 0.000 2.031 206 E HA -0.137 4.218 4.350 0.008 0.000 0.193 206 E C 2.347 179.000 176.600 0.087 0.000 0.994 206 E CA 1.017 57.474 56.400 0.095 0.000 0.800 206 E CB -0.137 29.641 29.700 0.130 0.000 0.752 206 E HN 0.430 nan 8.360 nan 0.000 0.447 207 K N 1.088 121.546 120.400 0.096 0.000 2.009 207 K HA -0.177 4.148 4.320 0.008 0.000 0.210 207 K C 2.186 178.806 176.600 0.033 0.000 1.049 207 K CA 1.611 57.938 56.287 0.067 0.000 0.929 207 K CB -0.127 32.383 32.500 0.018 0.000 0.714 207 K HN -0.037 nan 8.250 nan 0.000 0.440 208 V N 1.967 121.888 119.914 0.012 0.000 2.231 208 V HA -0.319 3.807 4.120 0.008 0.000 0.250 208 V C 2.506 178.609 176.094 0.015 0.000 1.058 208 V CA 2.060 64.363 62.300 0.004 0.000 1.022 208 V CB -0.607 31.216 31.823 -0.001 0.000 0.640 208 V HN 0.345 nan 8.190 nan 0.000 0.445 209 L N 0.036 121.282 121.223 0.039 0.000 1.990 209 L HA -0.238 4.107 4.340 0.008 0.000 0.213 209 L C 2.707 179.651 176.870 0.123 0.000 1.072 209 L CA 1.917 56.808 54.840 0.085 0.000 0.755 209 L CB -0.720 41.395 42.059 0.093 0.000 0.889 209 L HN 0.392 nan 8.230 nan 0.000 0.432 210 A N -0.679 122.195 122.820 0.089 0.000 2.024 210 A HA -0.204 4.121 4.320 0.008 0.000 0.220 210 A C 2.390 180.014 177.584 0.068 0.000 1.164 210 A CA 1.844 53.932 52.037 0.085 0.000 0.643 210 A CB -0.658 18.379 19.000 0.063 0.000 0.806 210 A HN 0.496 nan 8.150 nan 0.000 0.451 211 A N -0.608 122.235 122.820 0.038 0.000 1.855 211 A HA 0.111 4.436 4.320 0.008 0.000 0.213 211 A C 2.180 179.751 177.584 -0.021 0.000 1.195 211 A CA 1.414 53.459 52.037 0.013 0.000 0.610 211 A CB -0.999 18.002 19.000 0.002 0.000 0.837 211 A HN 0.387 nan 8.150 nan 0.000 0.444 212 V N -1.132 118.746 119.914 -0.059 0.000 2.250 212 V HA -0.348 3.777 4.120 0.008 0.000 0.250 212 V C 2.413 178.336 176.094 -0.285 0.000 1.060 212 V CA 2.388 64.575 62.300 -0.188 0.000 1.030 212 V CB -1.205 30.471 31.823 -0.245 0.000 0.643 212 V HN 0.648 nan 8.190 nan 0.000 0.445 213 Y N 0.201 120.464 120.300 -0.061 0.000 2.373 213 Y HA -0.129 4.425 4.550 0.008 0.000 0.293 213 Y C 2.389 178.268 175.900 -0.035 0.000 1.129 213 Y CA 1.710 59.774 58.100 -0.060 0.000 1.226 213 Y CB -0.318 38.103 38.460 -0.065 0.000 1.000 213 Y HN 0.209 nan 8.280 nan 0.000 0.549 214 K N 0.716 121.162 120.400 0.076 0.000 2.001 214 K HA -0.120 4.205 4.320 0.008 0.000 0.208 214 K C 2.266 178.888 176.600 0.037 0.000 1.048 214 K CA 1.487 57.808 56.287 0.058 0.000 0.932 214 K CB -0.707 31.820 32.500 0.045 0.000 0.715 214 K HN 0.107 nan 8.250 nan 0.000 0.437 215 A N 0.900 123.718 122.820 -0.003 0.000 1.896 215 A HA -0.221 4.104 4.320 0.008 0.000 0.220 215 A C 2.267 179.841 177.584 -0.017 0.000 1.206 215 A CA 2.243 54.275 52.037 -0.008 0.000 0.647 215 A CB -1.079 17.852 19.000 -0.115 0.000 0.828 215 A HN 0.357 nan 8.150 nan 0.000 0.455 216 L N -0.586 120.564 121.223 -0.122 0.000 2.046 216 L HA -0.202 4.143 4.340 0.008 0.000 0.208 216 L C 2.354 179.249 176.870 0.041 0.000 1.077 216 L CA 1.823 56.594 54.840 -0.115 0.000 0.747 216 L CB -0.559 41.391 42.059 -0.182 0.000 0.896 216 L HN 0.622 nan 8.230 nan 0.000 0.432 217 N N -0.750 117.992 118.700 0.070 0.000 2.453 217 N HA -0.184 4.561 4.740 0.008 0.000 0.183 217 N C 1.372 176.939 175.510 0.095 0.000 1.041 217 N CA 0.993 54.098 53.050 0.092 0.000 0.900 217 N CB 0.067 38.597 38.487 0.072 0.000 0.961 217 N HN 0.293 nan 8.380 nan 0.000 0.443 218 D N -0.695 119.785 120.400 0.133 0.000 2.144 218 D HA -0.063 4.582 4.640 0.008 0.000 0.207 218 D C 0.908 177.280 176.300 0.120 0.000 0.970 218 D CA 0.929 54.995 54.000 0.109 0.000 0.853 218 D CB -0.543 40.325 40.800 0.113 0.000 1.007 218 D HN 0.569 nan 8.370 nan 0.000 0.469 219 H N -0.013 119.067 119.070 0.017 0.000 2.562 219 H HA -0.024 4.537 4.556 0.008 0.000 0.272 219 H C -0.067 175.325 175.328 0.107 0.000 1.019 219 H CA 0.272 56.338 56.048 0.029 0.000 1.160 219 H CB -0.465 29.284 29.762 -0.020 0.000 1.334 219 H HN 0.444 nan 8.280 nan 0.000 0.611 220 H N -0.204 118.925 119.070 0.098 0.000 2.677 220 H HA -0.151 4.410 4.556 0.008 0.000 0.321 220 H C -0.441 174.931 175.328 0.072 0.000 1.171 220 H CA -0.318 55.770 56.048 0.068 0.000 1.139 220 H CB -1.118 28.672 29.762 0.047 0.000 1.515 220 H HN 0.048 nan 8.280 nan 0.000 0.423 221 V N 1.198 121.212 119.914 0.167 0.000 3.319 221 V HA -0.110 4.015 4.120 0.008 0.000 0.303 221 V C 0.573 176.742 176.094 0.126 0.000 1.094 221 V CA 0.557 62.898 62.300 0.069 0.000 1.106 221 V CB 0.594 32.412 31.823 -0.008 0.000 1.099 221 V HN 0.428 nan 8.190 nan 0.000 0.476 222 Y N 1.894 122.169 120.300 -0.042 0.000 2.931 222 Y HA 0.403 4.958 4.550 0.009 0.000 0.330 222 Y C 0.840 176.741 175.900 0.002 0.000 1.115 222 Y CA -0.532 57.554 58.100 -0.023 0.000 1.283 222 Y CB -0.114 38.314 38.460 -0.053 0.000 1.215 222 Y HN 0.550 nan 8.280 nan 0.000 0.534 223 L N 1.777 122.887 121.223 -0.188 0.000 2.064 223 L HA -0.324 4.022 4.340 0.008 0.000 0.216 223 L C 1.685 178.362 176.870 -0.322 0.000 1.077 223 L CA 1.954 56.693 54.840 -0.168 0.000 0.766 223 L CB -0.055 41.961 42.059 -0.071 0.000 0.890 223 L HN 0.514 nan 8.230 nan 0.000 0.435 224 E N -0.356 119.420 120.200 -0.706 0.000 2.209 224 E HA -0.136 4.219 4.350 0.008 0.000 0.196 224 E C 1.596 177.970 176.600 -0.376 0.000 0.993 224 E CA 1.119 57.150 56.400 -0.615 0.000 0.819 224 E CB -0.235 28.991 29.700 -0.790 0.000 0.745 224 E HN 0.460 nan 8.360 nan 0.000 0.477 225 G N -0.192 108.406 108.800 -0.337 0.000 3.814 225 G HA2 0.163 4.128 3.960 0.008 0.000 0.293 225 G HA3 0.163 4.128 3.960 0.008 0.000 0.293 225 G C -0.024 174.902 174.900 0.044 0.000 1.243 225 G CA -0.212 44.966 45.100 0.130 0.000 1.053 225 G HN 0.009 nan 8.290 nan 0.000 0.562 226 T N -0.320 114.211 114.554 -0.038 0.000 2.762 226 T HA 0.788 5.143 4.350 0.008 0.000 0.272 226 T C -0.839 173.839 174.700 -0.036 0.000 0.982 226 T CA -0.368 61.712 62.100 -0.032 0.000 1.013 226 T CB 1.696 70.543 68.868 -0.036 0.000 1.309 226 T HN -0.002 nan 8.240 nan 0.000 0.572 227 L N 0.727 121.933 121.223 -0.029 0.000 2.775 227 L HA 0.618 4.963 4.340 0.008 0.000 0.263 227 L C -2.060 174.793 176.870 -0.030 0.000 1.017 227 L CA -1.034 53.778 54.840 -0.046 0.000 0.891 227 L CB 2.384 44.400 42.059 -0.071 0.000 1.482 227 L HN 0.420 nan 8.230 nan 0.000 0.410 228 L N 1.934 123.117 121.223 -0.067 0.000 2.409 228 L HA 0.465 4.810 4.340 0.008 0.000 0.272 228 L C -0.846 175.947 176.870 -0.128 0.000 0.980 228 L CA -0.186 54.612 54.840 -0.070 0.000 0.826 228 L CB 1.549 43.570 42.059 -0.062 0.000 1.268 228 L HN 0.540 nan 8.230 nan 0.000 0.407 229 K N 7.155 127.513 120.400 -0.070 0.000 2.526 229 K HA 0.474 4.799 4.320 0.008 0.000 0.214 229 K C -2.567 173.999 176.600 -0.057 0.000 1.088 229 K CA -1.666 54.587 56.287 -0.058 0.000 1.058 229 K CB 0.557 33.076 32.500 0.032 0.000 1.653 229 K HN 0.474 nan 8.250 nan 0.000 0.521 230 P HA 0.086 nan 4.420 nan 0.000 0.278 230 P C -1.201 176.107 177.300 0.012 0.000 1.266 230 P CA -0.522 62.525 63.100 -0.088 0.000 0.807 230 P CB 0.691 32.291 31.700 -0.166 0.000 1.094 231 N N -0.467 118.280 118.700 0.078 0.000 2.518 231 N HA 0.290 5.035 4.740 0.008 0.000 0.283 231 N C -0.008 175.649 175.510 0.244 0.000 1.119 231 N CA -0.627 52.513 53.050 0.150 0.000 0.983 231 N CB 0.180 38.719 38.487 0.087 0.000 1.139 231 N HN 0.253 nan 8.380 nan 0.000 0.465 232 M N 1.987 121.763 119.600 0.293 0.000 2.292 232 M HA 0.082 4.567 4.480 0.008 0.000 0.342 232 M C -0.475 175.890 176.300 0.108 0.000 1.538 232 M CA -0.643 54.800 55.300 0.239 0.000 1.163 232 M CB 0.568 33.204 32.600 0.060 0.000 1.823 232 M HN 0.389 nan 8.290 nan 0.000 0.462 233 V N 4.627 124.604 119.914 0.104 0.000 2.539 233 V HA -0.063 4.062 4.120 0.008 0.000 0.294 233 V C 0.811 176.890 176.094 -0.025 0.000 0.994 233 V CA 0.610 62.934 62.300 0.039 0.000 1.169 233 V CB -1.173 30.675 31.823 0.042 0.000 0.898 233 V HN 1.020 nan 8.190 nan 0.000 0.471 244 T N 2.003 116.657 114.554 0.167 0.000 2.937 244 T HA 0.053 4.408 4.350 0.008 0.000 0.316 244 T C -1.587 173.150 174.700 0.062 0.000 1.079 244 T CA -0.929 61.223 62.100 0.088 0.000 1.131 244 T CB 0.880 69.786 68.868 0.064 0.000 1.000 244 T HN 0.248 nan 8.240 nan 0.000 0.549 245 P HA -0.054 nan 4.420 nan 0.000 0.224 245 P C 0.985 178.283 177.300 -0.003 0.000 1.142 245 P CA 0.737 63.837 63.100 0.000 0.000 0.778 245 P CB 0.182 31.876 31.700 -0.010 0.000 0.764 246 E N -0.653 119.556 120.200 0.015 0.000 2.072 246 E HA -0.141 4.215 4.350 0.008 0.000 0.190 246 E C 2.053 178.660 176.600 0.012 0.000 0.982 246 E CA 1.269 57.677 56.400 0.013 0.000 0.803 246 E CB -0.640 29.074 29.700 0.023 0.000 0.755 246 E HN 0.410 nan 8.360 nan 0.000 0.453 247 Q N -0.098 119.717 119.800 0.026 0.000 2.008 247 Q HA -0.021 4.324 4.340 0.008 0.000 0.196 247 Q C 2.265 178.241 176.000 -0.041 0.000 0.973 247 Q CA 1.272 57.084 55.803 0.014 0.000 0.826 247 Q CB -0.231 28.550 28.738 0.072 0.000 0.894 247 Q HN 0.079 nan 8.270 nan 0.000 0.439 248 V N 1.620 121.503 119.914 -0.051 0.000 2.428 248 V HA -0.356 3.769 4.120 0.008 0.000 0.255 248 V C 2.208 178.262 176.094 -0.067 0.000 1.080 248 V CA 2.032 64.278 62.300 -0.089 0.000 1.083 248 V CB -1.084 30.709 31.823 -0.050 0.000 0.665 248 V HN 0.449 nan 8.190 nan 0.000 0.461 249 A N -1.051 121.740 122.820 -0.048 0.000 1.878 249 A HA -0.108 4.217 4.320 0.008 0.000 0.213 249 A C 2.055 179.638 177.584 -0.002 0.000 1.192 249 A CA 1.769 53.780 52.037 -0.044 0.000 0.619 249 A CB -0.464 18.510 19.000 -0.043 0.000 0.837 249 A HN 0.429 nan 8.150 nan 0.000 0.446 250 M N 0.876 120.476 119.600 -0.001 0.000 2.605 250 M HA -0.155 4.330 4.480 0.008 0.000 0.269 250 M C 2.193 178.513 176.300 0.033 0.000 1.064 250 M CA 2.270 57.578 55.300 0.013 0.000 1.078 250 M CB -1.217 31.388 32.600 0.009 0.000 1.234 250 M HN 0.417 nan 8.290 nan 0.000 0.483 251 A N -1.010 121.816 122.820 0.011 0.000 1.909 251 A HA -0.314 4.011 4.320 0.008 0.000 0.221 251 A C 2.243 179.868 177.584 0.068 0.000 1.223 251 A CA 3.298 55.349 52.037 0.024 0.000 0.658 251 A CB -1.844 17.133 19.000 -0.038 0.000 0.831 251 A HN 0.738 nan 8.150 nan 0.000 0.462 252 T N -0.345 114.247 114.554 0.063 0.000 2.635 252 T HA -0.173 4.182 4.350 0.008 0.000 0.267 252 T C 1.905 176.721 174.700 0.195 0.000 1.040 252 T CA 2.042 64.218 62.100 0.127 0.000 1.156 252 T CB -0.711 68.228 68.868 0.119 0.000 0.863 252 T HN 0.273 nan 8.240 nan 0.000 0.430 253 V N 1.963 121.994 119.914 0.195 0.000 2.270 253 V HA -0.199 3.926 4.120 0.008 0.000 0.245 253 V C 2.804 179.104 176.094 0.343 0.000 1.043 253 V CA 2.180 64.645 62.300 0.275 0.000 1.014 253 V CB -1.769 30.165 31.823 0.185 0.000 0.645 253 V HN 0.582 nan 8.190 nan 0.000 0.447 254 T N 1.097 115.813 114.554 0.270 0.000 2.649 254 T HA -0.331 4.024 4.350 0.008 0.000 0.268 254 T C 2.041 176.989 174.700 0.413 0.000 1.036 254 T CA 2.073 64.439 62.100 0.442 0.000 1.157 254 T CB -0.782 68.226 68.868 0.234 0.000 0.861 254 T HN 0.606 nan 8.240 nan 0.000 0.445 255 A N 1.777 124.733 122.820 0.226 0.000 1.841 255 A HA -0.021 4.304 4.320 0.008 0.000 0.216 255 A C 2.456 180.100 177.584 0.099 0.000 1.199 255 A CA 1.674 53.790 52.037 0.132 0.000 0.621 255 A CB -1.075 17.992 19.000 0.111 0.000 0.835 255 A HN 0.491 nan 8.150 nan 0.000 0.445 256 L N -0.332 120.959 121.223 0.113 0.000 1.989 256 L HA -0.253 4.092 4.340 0.008 0.000 0.211 256 L C 2.735 179.676 176.870 0.118 0.000 1.071 256 L CA 1.799 56.617 54.840 -0.036 0.000 0.749 256 L CB -1.051 40.884 42.059 -0.207 0.000 0.890 256 L HN 0.792 nan 8.230 nan 0.000 0.431 257 H N 0.420 119.701 119.070 0.351 0.000 2.561 257 H HA -0.075 4.486 4.556 0.008 0.000 0.278 257 H C 1.916 177.368 175.328 0.207 0.000 1.014 257 H CA 0.911 57.233 56.048 0.456 0.000 1.211 257 H CB -0.044 29.911 29.762 0.322 0.000 1.365 257 H HN 0.342 nan 8.280 nan 0.000 0.594 258 R N 0.141 120.465 120.500 -0.294 0.000 2.265 258 R HA 0.023 4.368 4.340 0.008 0.000 0.194 258 R C 1.714 177.940 176.300 -0.124 0.000 0.931 258 R CA 1.148 57.054 56.100 -0.323 0.000 1.032 258 R CB 0.539 30.711 30.300 -0.213 0.000 0.980 258 R HN 0.572 nan 8.270 nan 0.000 0.497 259 T N -3.791 110.716 114.554 -0.080 0.000 3.176 259 T HA 0.159 4.514 4.350 0.008 0.000 0.259 259 T C 0.570 175.152 174.700 -0.198 0.000 0.978 259 T CA -0.245 61.807 62.100 -0.080 0.000 1.050 259 T CB -0.009 68.840 68.868 -0.031 0.000 1.136 259 T HN -0.193 nan 8.240 nan 0.000 0.465 260 V N 4.989 124.700 119.914 -0.338 0.000 2.439 260 V HA 0.323 4.448 4.120 0.008 0.000 0.271 260 V C -2.228 173.664 176.094 -0.337 0.000 1.040 260 V CA -1.633 60.239 62.300 -0.715 0.000 1.002 260 V CB 0.224 31.448 31.823 -0.998 0.000 1.000 260 V HN 0.331 nan 8.190 nan 0.000 0.477 261 P HA 0.028 nan 4.420 nan 0.000 0.270 261 P C 0.495 177.901 177.300 0.177 0.000 1.221 261 P CA 0.114 63.182 63.100 -0.054 0.000 0.788 261 P CB 0.602 32.238 31.700 -0.108 0.000 0.904 262 A N 1.235 124.151 122.820 0.160 0.000 2.259 262 A HA 0.230 4.555 4.320 0.008 0.000 0.208 262 A C 1.749 179.396 177.584 0.105 0.000 1.201 262 A CA 1.096 53.229 52.037 0.160 0.000 0.824 262 A CB -1.118 17.888 19.000 0.009 0.000 0.838 262 A HN 0.513 nan 8.150 nan 0.000 0.485 263 A N -0.716 122.136 122.820 0.053 0.000 2.081 263 A HA 0.352 4.677 4.320 0.008 0.000 0.214 263 A C 0.831 178.399 177.584 -0.026 0.000 1.158 263 A CA 0.287 52.316 52.037 -0.014 0.000 0.724 263 A CB -0.116 18.848 19.000 -0.060 0.000 0.826 263 A HN 0.222 nan 8.150 nan 0.000 0.463 264 V N 2.881 122.801 119.914 0.010 0.000 2.439 264 V HA 0.082 4.207 4.120 0.008 0.000 0.271 264 V C -0.924 175.212 176.094 0.070 0.000 1.040 264 V CA -0.703 61.587 62.300 -0.016 0.000 1.002 264 V CB 1.183 32.934 31.823 -0.120 0.000 1.000 264 V HN 0.397 nan 8.190 nan 0.000 0.477 265 P HA 0.042 nan 4.420 nan 0.000 0.223 265 P C 0.566 177.902 177.300 0.060 0.000 1.151 265 P CA 0.940 64.064 63.100 0.039 0.000 0.787 265 P CB 0.581 32.276 31.700 -0.008 0.000 0.788 266 G N -0.579 108.237 108.800 0.026 0.000 2.698 266 G HA2 0.588 4.553 3.960 0.008 0.000 0.293 266 G HA3 0.588 4.553 3.960 0.008 0.000 0.293 266 G C -1.750 173.103 174.900 -0.079 0.000 1.437 266 G CA -0.486 44.618 45.100 0.006 0.000 0.852 266 G HN -0.008 nan 8.290 nan 0.000 0.499 267 I N 1.079 121.592 120.570 -0.096 0.000 2.719 267 I HA 0.184 4.359 4.170 0.008 0.000 0.275 267 I C -0.436 175.514 176.117 -0.278 0.000 1.228 267 I CA -0.515 60.620 61.300 -0.276 0.000 1.035 267 I CB 1.384 39.135 38.000 -0.415 0.000 1.286 267 I HN 0.399 nan 8.210 nan 0.000 0.531 268 C N 4.915 124.094 119.300 -0.201 0.000 2.383 268 C HA 0.345 4.810 4.460 0.008 0.000 0.350 268 C C 0.536 175.498 174.990 -0.046 0.000 1.173 268 C CA -0.672 58.283 59.018 -0.104 0.000 1.645 268 C CB -1.837 25.817 27.740 -0.144 0.000 2.221 268 C HN 0.347 nan 8.230 nan 0.000 0.528 269 F N 3.179 123.189 119.950 0.101 0.000 2.496 269 F HA 0.400 4.932 4.527 0.008 0.000 0.344 269 F C 0.694 176.704 175.800 0.350 0.000 1.155 269 F CA -0.566 57.553 58.000 0.199 0.000 1.302 269 F CB 0.327 39.473 39.000 0.244 0.000 1.159 269 F HN 0.477 nan 8.300 nan 0.000 0.595 270 L N -0.236 121.257 121.223 0.450 0.000 2.344 270 L HA 0.604 4.949 4.340 0.008 0.000 0.272 270 L C 0.683 177.699 176.870 0.244 0.000 1.035 270 L CA -0.271 54.789 54.840 0.367 0.000 0.807 270 L CB 1.444 43.622 42.059 0.198 0.000 1.237 270 L HN 0.596 nan 8.230 nan 0.000 0.442 271 S N 0.095 115.766 115.700 -0.048 0.000 2.492 271 S HA 0.203 4.678 4.470 0.008 0.000 0.218 271 S C 1.312 175.827 174.600 -0.142 0.000 1.016 271 S CA 0.165 58.169 58.200 -0.328 0.000 0.916 271 S CB -0.828 61.840 63.200 -0.887 0.000 0.791 271 S HN 1.545 nan 8.310 nan 0.000 0.513 272 G N 1.358 110.121 108.800 -0.061 0.000 2.158 272 G HA2 0.160 4.125 3.960 0.008 0.000 0.257 272 G HA3 0.160 4.125 3.960 0.008 0.000 0.257 272 G C 1.042 175.917 174.900 -0.042 0.000 0.811 272 G CA 0.267 45.350 45.100 -0.029 0.000 1.178 272 G HN 1.781 nan 8.290 nan 0.000 0.389 273 G N 0.058 108.823 108.800 -0.058 0.000 2.238 273 G HA2 -0.222 3.743 3.960 0.008 0.000 0.217 273 G HA3 -0.222 3.743 3.960 0.008 0.000 0.217 273 G C 0.598 175.460 174.900 -0.063 0.000 0.996 273 G CA 0.301 45.371 45.100 -0.049 0.000 0.632 273 G HN 0.854 nan 8.290 nan 0.000 0.503 274 M N 2.630 122.171 119.600 -0.098 0.000 2.228 274 M HA 0.400 4.885 4.480 0.008 0.000 0.351 274 M C 1.333 177.569 176.300 -0.108 0.000 1.233 274 M CA 0.309 55.545 55.300 -0.106 0.000 1.129 274 M CB 1.051 33.562 32.600 -0.149 0.000 1.604 274 M HN 0.553 nan 8.290 nan 0.000 0.457 275 S N 1.875 117.531 115.700 -0.074 0.000 2.572 275 S HA 0.061 4.536 4.470 0.008 0.000 0.279 275 S C 0.770 175.325 174.600 -0.076 0.000 1.341 275 S CA -0.516 57.649 58.200 -0.058 0.000 1.043 275 S CB 0.667 63.847 63.200 -0.034 0.000 0.887 275 S HN 0.784 nan 8.310 nan 0.000 0.516 276 E N 0.806 120.973 120.200 -0.056 0.000 2.208 276 E HA -0.276 4.079 4.350 0.008 0.000 0.202 276 E C 1.629 178.186 176.600 -0.072 0.000 1.014 276 E CA 1.769 58.135 56.400 -0.057 0.000 0.819 276 E CB -0.135 29.556 29.700 -0.015 0.000 0.735 276 E HN 0.846 nan 8.360 nan 0.000 0.469 277 E N 0.734 120.903 120.200 -0.051 0.000 2.112 277 E HA -0.124 4.231 4.350 0.008 0.000 0.190 277 E C 1.406 177.955 176.600 -0.084 0.000 0.979 277 E CA 1.030 57.401 56.400 -0.048 0.000 0.814 277 E CB 0.137 29.839 29.700 0.003 0.000 0.762 277 E HN 0.178 nan 8.360 nan 0.000 0.460 278 D N 0.005 120.359 120.400 -0.076 0.000 2.149 278 D HA -0.079 4.566 4.640 0.008 0.000 0.201 278 D C 1.696 177.929 176.300 -0.113 0.000 0.972 278 D CA 1.267 55.220 54.000 -0.078 0.000 0.835 278 D CB -0.296 40.467 40.800 -0.061 0.000 0.966 278 D HN 0.282 nan 8.370 nan 0.000 0.476 279 A N 0.522 123.254 122.820 -0.146 0.000 2.019 279 A HA -0.122 4.203 4.320 0.008 0.000 0.219 279 A C 2.285 179.835 177.584 -0.057 0.000 1.164 279 A CA 1.677 53.613 52.037 -0.168 0.000 0.644 279 A CB -0.561 18.197 19.000 -0.403 0.000 0.805 279 A HN 0.193 nan 8.150 nan 0.000 0.449 280 T N 0.041 114.491 114.554 -0.173 0.000 2.894 280 T HA 0.076 4.431 4.350 0.008 0.000 0.258 280 T C 1.819 176.288 174.700 -0.386 0.000 1.043 280 T CA 1.034 62.914 62.100 -0.367 0.000 1.141 280 T CB -0.282 68.188 68.868 -0.663 0.000 0.873 280 T HN 0.351 nan 8.240 nan 0.000 0.449 281 L N 1.276 122.340 121.223 -0.265 0.000 2.017 281 L HA -0.134 4.211 4.340 0.008 0.000 0.208 281 L C 2.481 179.292 176.870 -0.099 0.000 1.073 281 L CA 1.244 56.005 54.840 -0.132 0.000 0.745 281 L CB -0.747 41.282 42.059 -0.050 0.000 0.894 281 L HN 0.192 nan 8.230 nan 0.000 0.432 282 N N 0.095 118.732 118.700 -0.106 0.000 2.084 282 N HA -0.185 4.560 4.740 0.008 0.000 0.190 282 N C 1.632 177.047 175.510 -0.158 0.000 1.030 282 N CA 1.005 53.985 53.050 -0.116 0.000 0.849 282 N CB -0.476 37.938 38.487 -0.122 0.000 1.012 282 N HN 0.118 nan 8.380 nan 0.000 0.423 283 L N 1.190 122.326 121.223 -0.144 0.000 2.046 283 L HA -0.080 4.265 4.340 0.008 0.000 0.208 283 L C 1.745 178.561 176.870 -0.089 0.000 1.077 283 L CA 1.655 56.410 54.840 -0.141 0.000 0.747 283 L CB -1.320 40.723 42.059 -0.027 0.000 0.896 283 L HN 0.153 nan 8.230 nan 0.000 0.432 284 N N -0.074 118.573 118.700 -0.087 0.000 2.013 284 N HA -0.212 4.534 4.740 0.008 0.000 0.195 284 N C 1.899 177.400 175.510 -0.015 0.000 1.051 284 N CA 2.227 55.260 53.050 -0.028 0.000 0.851 284 N CB -0.491 37.994 38.487 -0.004 0.000 1.044 284 N HN 0.466 nan 8.380 nan 0.000 0.422 285 A N 0.909 123.713 122.820 -0.027 0.000 1.881 285 A HA -0.237 4.088 4.320 0.008 0.000 0.219 285 A C 2.404 179.973 177.584 -0.025 0.000 1.215 285 A CA 2.062 54.087 52.037 -0.020 0.000 0.648 285 A CB -1.364 17.618 19.000 -0.029 0.000 0.832 285 A HN 0.504 nan 8.150 nan 0.000 0.455 286 I N -0.161 120.371 120.570 -0.063 0.000 2.236 286 I HA -0.310 3.865 4.170 0.008 0.000 0.249 286 I C 1.959 178.087 176.117 0.020 0.000 1.102 286 I CA 1.504 62.774 61.300 -0.049 0.000 1.365 286 I CB -0.411 37.480 38.000 -0.182 0.000 1.051 286 I HN 0.382 nan 8.210 nan 0.000 0.420 287 N N 0.220 118.932 118.700 0.020 0.000 2.463 287 N HA 0.033 4.778 4.740 0.008 0.000 0.181 287 N C 1.601 177.126 175.510 0.025 0.000 1.078 287 N CA 0.769 53.846 53.050 0.045 0.000 0.902 287 N CB 0.313 38.831 38.487 0.053 0.000 0.970 287 N HN 0.385 nan 8.380 nan 0.000 0.451 288 L N -0.321 120.911 121.223 0.014 0.000 2.554 288 L HA 0.186 4.531 4.340 0.008 0.000 0.225 288 L C 0.784 177.653 176.870 -0.001 0.000 1.104 288 L CA -0.284 54.561 54.840 0.008 0.000 0.866 288 L CB 0.342 42.408 42.059 0.012 0.000 1.047 288 L HN 0.039 nan 8.230 nan 0.000 0.468 289 C N 3.440 122.740 119.300 0.000 0.000 2.596 289 C HA 0.078 4.543 4.460 0.008 0.000 0.414 289 C C -1.050 173.925 174.990 -0.027 0.000 1.396 289 C CA -1.077 57.937 59.018 -0.008 0.000 1.698 289 C CB 0.060 27.802 27.740 0.004 0.000 2.572 289 C HN 0.162 nan 8.230 nan 0.000 0.604 290 P HA 0.160 nan 4.420 nan 0.000 0.228 290 P C -0.506 176.743 177.300 -0.085 0.000 1.748 290 P CA 0.340 63.410 63.100 -0.050 0.000 0.909 290 P CB -0.293 31.387 31.700 -0.035 0.000 1.882 291 L N 1.170 122.321 121.223 -0.120 0.000 2.309 291 L HA 0.606 4.951 4.340 0.008 0.000 0.261 291 L C -2.360 174.378 176.870 -0.221 0.000 1.021 291 L CA -2.694 52.011 54.840 -0.225 0.000 0.823 291 L CB 1.782 43.637 42.059 -0.339 0.000 1.366 291 L HN -0.137 nan 8.230 nan 0.000 0.423 292 P HA 0.245 nan 4.420 nan 0.000 0.271 292 P C -1.075 176.032 177.300 -0.322 0.000 1.218 292 P CA -0.063 62.907 63.100 -0.216 0.000 0.780 292 P CB 0.438 32.063 31.700 -0.125 0.000 0.901 293 K N 2.380 122.501 120.400 -0.465 0.000 3.157 293 K HA 0.157 4.482 4.320 0.008 0.000 0.173 293 K C -2.003 173.977 176.600 -1.032 0.000 1.127 293 K CA -0.848 54.915 56.287 -0.873 0.000 0.849 293 K CB 1.131 33.399 32.500 -0.388 0.000 1.038 293 K HN 0.348 nan 8.250 nan 0.000 0.603 294 P HA -0.151 nan 4.420 nan 0.000 0.240 294 P C -0.840 176.029 177.300 -0.717 0.000 1.186 294 P CA 0.694 63.312 63.100 -0.804 0.000 0.755 294 P CB -0.060 31.280 31.700 -0.600 0.000 0.870 295 W N -0.864 120.427 121.300 -0.016 0.000 3.129 295 W HA 0.385 5.050 4.660 0.008 0.000 0.333 295 W C -0.329 176.185 176.519 -0.007 0.000 1.141 295 W CA -1.388 55.941 57.345 -0.027 0.000 1.224 295 W CB 0.581 30.008 29.460 -0.054 0.000 1.393 295 W HN -0.393 nan 8.180 nan 0.000 0.499 296 K N 3.256 123.788 120.400 0.219 0.000 2.405 296 K HA 0.009 4.334 4.320 0.008 0.000 0.273 296 K C -0.176 176.552 176.600 0.213 0.000 1.116 296 K CA 0.375 56.753 56.287 0.153 0.000 1.155 296 K CB 0.351 32.895 32.500 0.073 0.000 0.858 296 K HN 0.465 nan 8.250 nan 0.000 0.477 297 L N 2.895 124.268 121.223 0.250 0.000 2.315 297 L HA 0.095 4.440 4.340 0.008 0.000 0.278 297 L C 1.018 178.063 176.870 0.291 0.000 1.088 297 L CA -0.117 54.934 54.840 0.352 0.000 0.899 297 L CB 0.914 43.237 42.059 0.440 0.000 1.277 297 L HN 0.550 nan 8.230 nan 0.000 0.431 298 S N 2.475 118.302 115.700 0.211 0.000 2.505 298 S HA 0.740 5.215 4.470 0.008 0.000 0.273 298 S C -0.676 174.051 174.600 0.212 0.000 1.123 298 S CA -0.432 57.837 58.200 0.115 0.000 1.006 298 S CB 0.847 63.951 63.200 -0.161 0.000 1.243 298 S HN 0.314 nan 8.310 nan 0.000 0.498 299 F N -0.536 119.331 119.950 -0.138 0.000 2.601 299 F HA 0.761 5.293 4.527 0.008 0.000 0.309 299 F C -0.470 175.138 175.800 -0.320 0.000 1.089 299 F CA -0.805 56.924 58.000 -0.451 0.000 0.940 299 F CB 1.630 39.861 39.000 -1.280 0.000 1.273 299 F HN 0.274 nan 8.300 nan 0.000 0.450 300 S N 2.766 118.457 115.700 -0.014 0.000 2.204 300 S HA 0.449 4.924 4.470 0.008 0.000 0.147 300 S C -1.378 173.495 174.600 0.454 0.000 1.711 300 S CA -0.297 57.972 58.200 0.114 0.000 1.274 300 S CB -0.359 62.904 63.200 0.106 0.000 1.257 300 S HN 0.654 nan 8.310 nan 0.000 0.404 301 Y N 0.359 120.845 120.300 0.311 0.000 2.376 301 Y HA 0.578 5.133 4.550 0.009 0.000 0.325 301 Y C 1.414 177.433 175.900 0.197 0.000 1.199 301 Y CA -0.956 57.289 58.100 0.243 0.000 1.206 301 Y CB 1.743 40.345 38.460 0.237 0.000 1.229 301 Y HN 0.548 nan 8.280 nan 0.000 0.480 302 G N 1.105 110.088 108.800 0.303 0.000 2.485 302 G HA2 0.001 3.966 3.960 0.008 0.000 0.192 302 G HA3 0.001 3.966 3.960 0.008 0.000 0.192 302 G C 0.972 175.971 174.900 0.165 0.000 1.368 302 G CA -0.303 44.921 45.100 0.206 0.000 0.685 302 G HN 0.473 nan 8.290 nan 0.000 0.608 303 R N 1.728 122.284 120.500 0.095 0.000 2.105 303 R HA 0.117 4.462 4.340 0.008 0.000 0.239 303 R C 2.493 178.823 176.300 0.051 0.000 1.135 303 R CA 1.558 57.692 56.100 0.057 0.000 0.967 303 R CB -1.047 29.256 30.300 0.005 0.000 0.861 303 R HN 0.343 nan 8.270 nan 0.000 0.442 304 A N 0.065 122.894 122.820 0.014 0.000 2.216 304 A HA 0.051 4.376 4.320 0.008 0.000 0.214 304 A C 1.753 179.404 177.584 0.111 0.000 1.160 304 A CA 0.914 52.947 52.037 -0.007 0.000 0.725 304 A CB -0.246 18.622 19.000 -0.220 0.000 0.784 304 A HN 0.266 nan 8.150 nan 0.000 0.472 305 L N -2.531 118.807 121.223 0.191 0.000 2.672 305 L HA 0.108 4.453 4.340 0.008 0.000 0.236 305 L C 2.324 179.374 176.870 0.299 0.000 1.092 305 L CA 0.297 55.276 54.840 0.230 0.000 0.887 305 L CB 0.123 42.374 42.059 0.320 0.000 1.168 305 L HN 0.333 nan 8.230 nan 0.000 0.502 306 Q N -0.312 119.638 119.800 0.250 0.000 2.387 306 Q HA 0.157 4.502 4.340 0.008 0.000 0.208 306 Q C 2.370 178.503 176.000 0.221 0.000 0.935 306 Q CA 0.733 56.710 55.803 0.290 0.000 0.891 306 Q CB 0.083 29.006 28.738 0.309 0.000 1.007 306 Q HN 0.370 nan 8.270 nan 0.000 0.548 307 A N 1.765 124.666 122.820 0.134 0.000 1.920 307 A HA -0.391 3.934 4.320 0.008 0.000 0.229 307 A C 2.240 179.874 177.584 0.083 0.000 1.516 307 A CA 3.014 55.097 52.037 0.077 0.000 0.714 307 A CB -1.356 17.672 19.000 0.046 0.000 0.845 307 A HN 0.523 nan 8.150 nan 0.000 0.493 308 S N -0.540 115.222 115.700 0.104 0.000 2.357 308 S HA 0.193 4.668 4.470 0.008 0.000 0.221 308 S C 2.200 176.889 174.600 0.149 0.000 1.031 308 S CA 1.530 59.791 58.200 0.103 0.000 0.982 308 S CB -0.952 62.303 63.200 0.091 0.000 0.853 308 S HN 1.300 nan 8.310 nan 0.000 0.458 309 A N 2.061 125.012 122.820 0.218 0.000 1.883 309 A HA 0.019 4.344 4.320 0.008 0.000 0.217 309 A C 2.284 180.086 177.584 0.363 0.000 1.186 309 A CA 1.746 53.958 52.037 0.291 0.000 0.624 309 A CB -1.072 18.132 19.000 0.339 0.000 0.822 309 A HN 0.514 nan 8.150 nan 0.000 0.444 310 L N -0.250 121.164 121.223 0.318 0.000 2.046 310 L HA -0.061 4.285 4.340 0.008 0.000 0.208 310 L C 2.643 179.518 176.870 0.008 0.000 1.077 310 L CA 2.219 57.011 54.840 -0.081 0.000 0.747 310 L CB -0.806 41.025 42.059 -0.379 0.000 0.896 310 L HN 0.349 nan 8.230 nan 0.000 0.432 311 A N -0.993 121.851 122.820 0.039 0.000 2.067 311 A HA 0.048 4.373 4.320 0.008 0.000 0.219 311 A C 2.306 179.923 177.584 0.055 0.000 1.158 311 A CA 1.339 53.388 52.037 0.020 0.000 0.661 311 A CB -0.829 18.182 19.000 0.019 0.000 0.801 311 A HN 0.528 nan 8.150 nan 0.000 0.452 312 A N -2.179 120.716 122.820 0.125 0.000 2.123 312 A HA 0.105 4.431 4.320 0.008 0.000 0.214 312 A C 1.764 179.470 177.584 0.203 0.000 1.152 312 A CA 1.057 53.177 52.037 0.139 0.000 0.728 312 A CB -0.499 18.593 19.000 0.153 0.000 0.814 312 A HN 0.813 nan 8.150 nan 0.000 0.464 313 W N 0.273 121.593 121.300 0.034 0.000 2.539 313 W HA 0.247 4.912 4.660 0.008 0.000 0.299 313 W C 1.558 178.073 176.519 -0.008 0.000 1.165 313 W CA 1.422 58.793 57.345 0.044 0.000 1.400 313 W CB -0.469 29.059 29.460 0.114 0.000 1.123 313 W HN 0.570 nan 8.180 nan 0.000 0.533 314 G N 0.395 109.048 108.800 -0.244 0.000 2.269 314 G HA2 -0.106 3.860 3.960 0.008 0.000 0.277 314 G HA3 -0.106 3.860 3.960 0.008 0.000 0.277 314 G C 1.320 175.718 174.900 -0.837 0.000 1.008 314 G CA 1.413 46.244 45.100 -0.448 0.000 0.774 314 G HN 1.585 nan 8.290 nan 0.000 0.511 315 G N -1.087 106.581 108.800 -1.887 0.000 2.299 315 G HA2 -0.288 3.677 3.960 0.008 0.000 0.237 315 G HA3 -0.288 3.677 3.960 0.008 0.000 0.237 315 G C 0.486 174.848 174.900 -0.896 0.000 1.027 315 G CA 0.782 44.846 45.100 -1.726 0.000 0.619 315 G HN 1.176 nan 8.290 nan 0.000 0.513 316 K N 1.534 121.577 120.400 -0.595 0.000 2.237 316 K HA 0.546 4.871 4.320 0.008 0.000 0.283 316 K C 1.515 178.160 176.600 0.075 0.000 1.080 316 K CA 0.223 56.406 56.287 -0.174 0.000 0.965 316 K CB 0.970 33.407 32.500 -0.104 0.000 1.098 316 K HN 0.484 nan 8.250 nan 0.000 0.434 317 A N 2.832 125.787 122.820 0.225 0.000 2.285 317 A HA -0.188 4.137 4.320 0.008 0.000 0.214 317 A C 1.974 179.687 177.584 0.215 0.000 1.188 317 A CA 1.762 54.009 52.037 0.350 0.000 0.707 317 A CB -0.363 18.795 19.000 0.263 0.000 0.771 317 A HN 0.774 nan 8.150 nan 0.000 0.488 318 A N -0.275 122.631 122.820 0.144 0.000 2.169 318 A HA 0.018 4.343 4.320 0.008 0.000 0.212 318 A C 1.185 178.837 177.584 0.113 0.000 1.153 318 A CA 0.697 52.794 52.037 0.101 0.000 0.756 318 A CB -0.135 18.900 19.000 0.059 0.000 0.813 318 A HN 0.500 nan 8.150 nan 0.000 0.471 319 N N -0.141 118.658 118.700 0.164 0.000 2.380 319 N HA 0.048 4.793 4.740 0.008 0.000 0.255 319 N C 0.969 176.610 175.510 0.219 0.000 1.158 319 N CA 0.020 53.172 53.050 0.169 0.000 0.878 319 N CB 0.525 39.106 38.487 0.158 0.000 1.138 319 N HN 0.593 nan 8.380 nan 0.000 0.509 320 K N 1.659 122.174 120.400 0.192 0.000 2.074 320 K HA -0.189 4.137 4.320 0.008 0.000 0.209 320 K C 1.597 178.251 176.600 0.090 0.000 1.048 320 K CA 1.389 57.754 56.287 0.131 0.000 0.926 320 K CB 0.193 32.747 32.500 0.091 0.000 0.713 320 K HN 0.198 nan 8.250 nan 0.000 0.444 321 E N -0.359 119.893 120.200 0.086 0.000 2.106 321 E HA -0.155 4.200 4.350 0.008 0.000 0.192 321 E C 1.786 178.437 176.600 0.085 0.000 0.984 321 E CA 0.885 57.328 56.400 0.073 0.000 0.806 321 E CB -0.094 29.643 29.700 0.062 0.000 0.750 321 E HN 0.445 nan 8.360 nan 0.000 0.458 322 A N 0.335 123.215 122.820 0.100 0.000 1.902 322 A HA -0.162 4.163 4.320 0.008 0.000 0.217 322 A C 2.360 180.023 177.584 0.131 0.000 1.181 322 A CA 1.990 54.090 52.037 0.106 0.000 0.623 322 A CB -0.917 18.147 19.000 0.107 0.000 0.818 322 A HN 0.323 nan 8.150 nan 0.000 0.443 323 T N 0.313 114.964 114.554 0.162 0.000 2.643 323 T HA -0.188 4.167 4.350 0.008 0.000 0.264 323 T C 1.972 176.759 174.700 0.144 0.000 1.045 323 T CA 1.656 63.867 62.100 0.186 0.000 1.155 323 T CB -0.406 68.581 68.868 0.199 0.000 0.863 323 T HN 0.608 nan 8.240 nan 0.000 0.420 324 Q N 0.363 120.217 119.800 0.090 0.000 2.376 324 Q HA -0.138 4.207 4.340 0.008 0.000 0.211 324 Q C 2.241 178.339 176.000 0.164 0.000 0.986 324 Q CA 0.842 56.714 55.803 0.115 0.000 0.886 324 Q CB -0.044 28.733 28.738 0.064 0.000 0.927 324 Q HN 0.457 nan 8.270 nan 0.000 0.457 325 E N 0.295 120.570 120.200 0.125 0.000 2.060 325 E HA -0.025 4.331 4.350 0.008 0.000 0.189 325 E C 1.955 178.614 176.600 0.098 0.000 0.974 325 E CA 0.924 57.381 56.400 0.096 0.000 0.808 325 E CB -0.227 29.517 29.700 0.074 0.000 0.768 325 E HN 0.300 nan 8.360 nan 0.000 0.453 326 A N 0.589 123.483 122.820 0.125 0.000 2.024 326 A HA -0.170 4.155 4.320 0.008 0.000 0.220 326 A C 1.977 179.649 177.584 0.147 0.000 1.164 326 A CA 1.141 53.251 52.037 0.122 0.000 0.643 326 A CB -0.628 18.456 19.000 0.140 0.000 0.806 326 A HN 0.278 nan 8.150 nan 0.000 0.451 327 F N -0.687 119.281 119.950 0.030 0.000 2.270 327 F HA 0.041 4.573 4.527 0.008 0.000 0.295 327 F C 2.054 177.858 175.800 0.007 0.000 1.087 327 F CA 1.159 59.165 58.000 0.009 0.000 1.365 327 F CB -0.115 38.859 39.000 -0.043 0.000 1.056 327 F HN 0.056 nan 8.300 nan 0.000 0.506 328 M N 0.563 120.103 119.600 -0.099 0.000 2.229 328 M HA -0.152 4.333 4.480 0.008 0.000 0.264 328 M C 2.209 178.409 176.300 -0.167 0.000 1.063 328 M CA 1.324 56.513 55.300 -0.185 0.000 1.114 328 M CB -1.024 31.565 32.600 -0.018 0.000 1.387 328 M HN 0.218 nan 8.290 nan 0.000 0.420 329 K N -0.113 120.235 120.400 -0.087 0.000 2.001 329 K HA -0.175 4.150 4.320 0.008 0.000 0.208 329 K C 2.080 178.631 176.600 -0.080 0.000 1.048 329 K CA 1.330 57.587 56.287 -0.050 0.000 0.932 329 K CB 0.133 32.633 32.500 -0.000 0.000 0.715 329 K HN -0.012 nan 8.250 nan 0.000 0.437 330 R N 0.461 120.893 120.500 -0.113 0.000 2.075 330 R HA 0.003 4.348 4.340 0.008 0.000 0.232 330 R C 2.107 178.257 176.300 -0.249 0.000 1.126 330 R CA 1.453 57.471 56.100 -0.136 0.000 0.963 330 R CB -0.925 29.331 30.300 -0.074 0.000 0.858 330 R HN 0.351 nan 8.270 nan 0.000 0.435 331 A N 0.331 122.922 122.820 -0.382 0.000 1.865 331 A HA -0.213 4.112 4.320 0.008 0.000 0.217 331 A C 2.194 179.654 177.584 -0.207 0.000 1.191 331 A CA 1.945 53.757 52.037 -0.375 0.000 0.623 331 A CB -0.486 18.151 19.000 -0.606 0.000 0.826 331 A HN 0.246 nan 8.150 nan 0.000 0.444 332 M N -0.867 118.639 119.600 -0.157 0.000 2.099 332 M HA -0.087 4.398 4.480 0.008 0.000 0.262 332 M C 2.601 178.879 176.300 -0.037 0.000 1.067 332 M CA 1.247 56.507 55.300 -0.067 0.000 1.124 332 M CB -0.478 32.097 32.600 -0.042 0.000 1.353 332 M HN 0.485 nan 8.290 nan 0.000 0.410 333 A N 1.101 123.906 122.820 -0.025 0.000 1.903 333 A HA -0.239 4.086 4.320 0.008 0.000 0.219 333 A C 1.746 179.280 177.584 -0.085 0.000 1.191 333 A CA 2.552 54.644 52.037 0.092 0.000 0.638 333 A CB -1.126 17.933 19.000 0.098 0.000 0.823 333 A HN 0.553 nan 8.150 nan 0.000 0.451 334 N N -1.517 116.981 118.700 -0.337 0.000 2.457 334 N HA -0.054 4.692 4.740 0.008 0.000 0.180 334 N C 1.381 176.663 175.510 -0.380 0.000 1.050 334 N CA 0.919 53.598 53.050 -0.618 0.000 0.906 334 N CB -0.482 37.174 38.487 -1.384 0.000 0.968 334 N HN 0.612 nan 8.380 nan 0.000 0.445 335 C N 0.584 119.811 119.300 -0.123 0.000 2.448 335 C HA 0.054 4.519 4.460 0.008 0.000 0.280 335 C C 2.111 177.151 174.990 0.084 0.000 1.398 335 C CA 0.545 59.627 59.018 0.107 0.000 1.774 335 C CB -0.749 27.045 27.740 0.089 0.000 1.888 335 C HN 0.433 nan 8.230 nan 0.000 0.519 336 Q N 0.558 120.396 119.800 0.063 0.000 2.163 336 Q HA 0.059 4.404 4.340 0.008 0.000 0.198 336 Q C 2.554 178.616 176.000 0.104 0.000 0.954 336 Q CA 1.343 57.213 55.803 0.111 0.000 0.851 336 Q CB -0.424 28.430 28.738 0.193 0.000 0.928 336 Q HN 0.723 nan 8.270 nan 0.000 0.459 337 A N 1.693 124.529 122.820 0.027 0.000 1.972 337 A HA -0.061 4.264 4.320 0.008 0.000 0.219 337 A C 2.317 179.926 177.584 0.041 0.000 1.169 337 A CA 1.509 53.532 52.037 -0.023 0.000 0.635 337 A CB -0.582 18.309 19.000 -0.182 0.000 0.810 337 A HN 0.363 nan 8.150 nan 0.000 0.446 338 A N -0.755 122.120 122.820 0.092 0.000 2.121 338 A HA -0.038 4.287 4.320 0.008 0.000 0.218 338 A C 1.659 179.304 177.584 0.103 0.000 1.154 338 A CA 1.628 53.754 52.037 0.149 0.000 0.679 338 A CB -0.198 18.940 19.000 0.231 0.000 0.795 338 A HN 0.468 nan 8.150 nan 0.000 0.458 339 K N -1.469 118.981 120.400 0.082 0.000 2.537 339 K HA 0.355 4.680 4.320 0.008 0.000 0.206 339 K C 0.897 177.530 176.600 0.055 0.000 1.041 339 K CA 0.409 56.733 56.287 0.062 0.000 1.090 339 K CB 0.356 32.888 32.500 0.054 0.000 0.833 339 K HN 0.415 nan 8.250 nan 0.000 0.493 340 G N 1.338 110.174 108.800 0.060 0.000 2.219 340 G HA2 -0.409 3.556 3.960 0.008 0.000 0.271 340 G HA3 -0.409 3.556 3.960 0.008 0.000 0.271 340 G C 0.742 175.682 174.900 0.066 0.000 0.991 340 G CA 1.304 46.437 45.100 0.055 0.000 0.685 340 G HN 0.430 nan 8.290 nan 0.000 0.531 341 Q N -1.683 118.164 119.800 0.078 0.000 1.838 341 Q HA 0.357 4.703 4.340 0.008 0.000 0.242 341 Q C 1.217 177.286 176.000 0.116 0.000 0.966 341 Q CA 0.405 56.251 55.803 0.070 0.000 0.870 341 Q CB -0.050 28.719 28.738 0.051 0.000 0.911 341 Q HN 0.737 nan 8.270 nan 0.000 0.434 342 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 342 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 342 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 342 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758