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 3e1y_1_A DATA FIRST_RESID 7 DATA SEQUENCE AADRNVEIWK IKKLIKSLEA ARGNGTSMIS LIIPPKDQIS RVAKMLADEF DATA SEQUENCE GTASNIKSRV NRLSVLGAIT SVQQRLKLYN KVPPNGLVVY CGTIVTEEGK DATA SEQUENCE EKKVNIDFEP FKPINTSLYL CDNKFHTEAL TALLSDDSKF GFIVIDGSGA DATA SEQUENCE LFGTLQGNTR EVLHKFTVDL PKKHGRGGQS ALRFARLRME KRHNYVRKVA DATA SEQUENCE ETAVQLFISG DKVNVAGLVL AGSADFKTEL SQSDMFDQRL QSKVLKLVDI DATA SEQUENCE SYGGENGFNQ AIELSTEVLS NVKFIQEKKL IGRYFDEISQ DTGKYCFGVE DATA SEQUENCE DTLKALEMGA VEILIVYENL DIMRXXXXXX XXXXXXXLYL TPEQXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXMPLLE WFANNYKKFG ATLEIVTDKS QEGSQFVKGF DATA SEQUENCE GGIGGILRYR VDFQ 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.619 177.584 0.059 0.000 1.274 7 A CA 0.000 52.072 52.037 0.058 0.000 0.836 7 A CB 0.000 19.028 19.000 0.046 0.000 0.831 8 A N 0.309 123.165 122.820 0.059 0.000 2.121 8 A HA 0.030 4.350 4.320 -0.001 0.000 0.218 8 A C 1.266 178.911 177.584 0.102 0.000 1.154 8 A CA 2.064 54.135 52.037 0.056 0.000 0.679 8 A CB -0.518 18.511 19.000 0.048 0.000 0.795 8 A HN 0.408 nan 8.150 nan 0.000 0.458 9 D N -1.463 119.016 120.400 0.132 0.000 2.323 9 D HA 0.047 4.686 4.640 -0.001 0.000 0.209 9 D C 1.976 178.356 176.300 0.134 0.000 0.973 9 D CA 0.593 54.703 54.000 0.183 0.000 0.874 9 D CB 0.031 40.915 40.800 0.140 0.000 0.930 9 D HN 0.449 nan 8.370 nan 0.000 0.521 10 R N -0.007 120.549 120.500 0.093 0.000 2.189 10 R HA 0.080 4.419 4.340 -0.001 0.000 0.203 10 R C 1.538 177.820 176.300 -0.030 0.000 1.012 10 R CA 0.302 56.436 56.100 0.057 0.000 1.015 10 R CB 0.236 30.604 30.300 0.114 0.000 0.938 10 R HN -0.026 nan 8.270 nan 0.000 0.472 11 N N 0.408 119.109 118.700 0.000 0.000 2.037 11 N HA -0.199 4.540 4.740 -0.001 0.000 0.196 11 N C 1.728 177.238 175.510 -0.000 0.000 1.034 11 N CA 1.727 54.764 53.050 -0.021 0.000 0.861 11 N CB -0.602 37.878 38.487 -0.013 0.000 1.039 11 N HN 0.020 nan 8.380 nan 0.000 0.427 12 V N 2.157 122.100 119.914 0.047 0.000 2.324 12 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 12 V C 2.296 178.460 176.094 0.117 0.000 1.060 12 V CA 1.589 63.970 62.300 0.134 0.000 1.042 12 V CB -0.454 31.486 31.823 0.195 0.000 0.650 12 V HN 0.250 nan 8.190 nan 0.000 0.450 13 E N 0.022 120.228 120.200 0.009 0.000 2.065 13 E HA -0.244 4.105 4.350 -0.001 0.000 0.201 13 E C 2.106 178.551 176.600 -0.259 0.000 1.016 13 E CA 1.835 58.171 56.400 -0.107 0.000 0.818 13 E CB -0.433 29.166 29.700 -0.168 0.000 0.749 13 E HN 0.600 nan 8.360 nan 0.000 0.453 14 I N 0.418 120.781 120.570 -0.344 0.000 2.315 14 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 14 I C 2.567 178.611 176.117 -0.122 0.000 1.117 14 I CA 0.894 61.985 61.300 -0.349 0.000 1.404 14 I CB -0.437 37.378 38.000 -0.309 0.000 1.071 14 I HN 0.292 nan 8.210 nan 0.000 0.419 15 W N 3.093 124.299 121.300 -0.156 0.000 2.333 15 W HA -0.277 4.382 4.660 -0.000 0.000 0.316 15 W C 2.322 178.782 176.519 -0.097 0.000 1.215 15 W CA 1.534 58.815 57.345 -0.106 0.000 1.278 15 W CB -0.381 29.029 29.460 -0.083 0.000 1.154 15 W HN 0.041 nan 8.180 nan 0.000 0.486 16 K N 0.239 120.348 120.400 -0.485 0.000 2.001 16 K HA -0.265 4.054 4.320 -0.001 0.000 0.214 16 K C 2.078 178.361 176.600 -0.528 0.000 1.050 16 K CA 2.619 58.543 56.287 -0.605 0.000 0.934 16 K CB -0.523 31.827 32.500 -0.249 0.000 0.718 16 K HN 0.088 nan 8.250 nan 0.000 0.443 17 I N 1.428 121.793 120.570 -0.342 0.000 2.127 17 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 17 I C 2.258 178.230 176.117 -0.242 0.000 1.075 17 I CA 1.528 62.683 61.300 -0.243 0.000 1.334 17 I CB -0.944 37.008 38.000 -0.080 0.000 1.040 17 I HN 0.289 nan 8.210 nan 0.000 0.405 18 K N 0.857 121.119 120.400 -0.231 0.000 2.032 18 K HA -0.306 4.014 4.320 -0.001 0.000 0.218 18 K C 2.105 178.539 176.600 -0.278 0.000 1.054 18 K CA 2.246 58.426 56.287 -0.179 0.000 0.941 18 K CB -0.272 32.178 32.500 -0.083 0.000 0.720 18 K HN 0.086 nan 8.250 nan 0.000 0.449 19 K N 1.320 121.379 120.400 -0.568 0.000 1.988 19 K HA -0.214 4.105 4.320 -0.001 0.000 0.221 19 K C 2.041 178.432 176.600 -0.349 0.000 1.053 19 K CA 1.662 57.583 56.287 -0.610 0.000 0.959 19 K CB -0.902 30.951 32.500 -1.080 0.000 0.728 19 K HN 0.073 nan 8.250 nan 0.000 0.447 20 L N 0.903 121.917 121.223 -0.349 0.000 1.987 20 L HA -0.266 4.074 4.340 -0.001 0.000 0.230 20 L C 2.292 179.060 176.870 -0.171 0.000 1.089 20 L CA 2.342 57.038 54.840 -0.241 0.000 0.802 20 L CB -0.641 41.269 42.059 -0.248 0.000 0.905 20 L HN 0.482 nan 8.230 nan 0.000 0.441 21 I N -0.901 119.588 120.570 -0.135 0.000 2.161 21 I HA -0.441 3.729 4.170 -0.001 0.000 0.246 21 I C 2.610 178.684 176.117 -0.071 0.000 1.048 21 I CA 1.876 63.132 61.300 -0.073 0.000 1.314 21 I CB -0.562 37.417 38.000 -0.034 0.000 1.014 21 I HN 0.409 nan 8.210 nan 0.000 0.418 22 K N 1.126 121.476 120.400 -0.083 0.000 2.005 22 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 22 K C 1.850 178.415 176.600 -0.060 0.000 1.044 22 K CA 1.853 58.106 56.287 -0.057 0.000 0.942 22 K CB -0.345 32.128 32.500 -0.045 0.000 0.727 22 K HN 0.375 nan 8.250 nan 0.000 0.439 23 S N 1.109 116.760 115.700 -0.082 0.000 2.954 23 S HA 0.063 4.533 4.470 -0.001 0.000 0.234 23 S C 1.495 176.065 174.600 -0.050 0.000 0.978 23 S CA 0.118 58.281 58.200 -0.061 0.000 1.045 23 S CB -0.418 62.741 63.200 -0.068 0.000 0.807 23 S HN 0.246 nan 8.310 nan 0.000 0.508 24 L N -0.034 121.156 121.223 -0.054 0.000 2.672 24 L HA 0.225 4.565 4.340 -0.001 0.000 0.236 24 L C 1.926 178.791 176.870 -0.008 0.000 1.092 24 L CA 0.083 54.919 54.840 -0.008 0.000 0.887 24 L CB 0.061 42.064 42.059 -0.095 0.000 1.168 24 L HN 0.226 nan 8.230 nan 0.000 0.502 25 E N 1.002 121.180 120.200 -0.037 0.000 2.152 25 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 25 E C 2.107 178.677 176.600 -0.049 0.000 0.983 25 E CA 1.177 57.548 56.400 -0.047 0.000 0.818 25 E CB -0.032 29.648 29.700 -0.033 0.000 0.758 25 E HN 0.375 nan 8.360 nan 0.000 0.467 26 A N 1.442 124.242 122.820 -0.033 0.000 2.121 26 A HA 0.160 4.479 4.320 -0.001 0.000 0.218 26 A C 1.426 178.988 177.584 -0.036 0.000 1.154 26 A CA 0.855 52.875 52.037 -0.028 0.000 0.679 26 A CB -0.158 18.832 19.000 -0.017 0.000 0.795 26 A HN 0.179 nan 8.150 nan 0.000 0.458 27 A N -0.185 122.611 122.820 -0.040 0.000 2.290 27 A HA 0.719 5.038 4.320 -0.001 0.000 0.310 27 A C 0.277 177.759 177.584 -0.169 0.000 1.202 27 A CA -0.518 51.479 52.037 -0.067 0.000 0.837 27 A CB 0.331 19.340 19.000 0.015 0.000 1.139 27 A HN 0.357 nan 8.150 nan 0.000 0.509 28 R N 2.043 122.444 120.500 -0.166 0.000 2.912 28 R HA 0.379 4.719 4.340 -0.001 0.000 0.278 28 R C -0.020 176.183 176.300 -0.161 0.000 1.533 28 R CA -0.039 55.940 56.100 -0.201 0.000 1.061 28 R CB 1.413 31.627 30.300 -0.144 0.000 1.313 28 R HN 0.995 nan 8.270 nan 0.000 0.443 29 G N 1.744 110.425 108.800 -0.198 0.000 2.502 29 G HA2 0.276 4.235 3.960 -0.001 0.000 0.305 29 G HA3 0.276 4.235 3.960 -0.001 0.000 0.305 29 G C -0.499 174.335 174.900 -0.110 0.000 1.190 29 G CA -0.609 44.413 45.100 -0.131 0.000 0.933 29 G HN 0.511 nan 8.290 nan 0.000 0.503 30 N N -0.863 117.794 118.700 -0.072 0.000 2.476 30 N HA 0.573 5.313 4.740 -0.001 0.000 0.275 30 N C 0.669 176.149 175.510 -0.050 0.000 1.190 30 N CA 0.763 53.779 53.050 -0.057 0.000 0.977 30 N CB 1.107 39.570 38.487 -0.040 0.000 1.200 30 N HN 1.038 nan 8.380 nan 0.000 0.515 31 G N -0.419 108.356 108.800 -0.042 0.000 2.939 31 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.278 31 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.278 31 G C -0.159 174.716 174.900 -0.042 0.000 1.487 31 G CA -0.077 45.001 45.100 -0.036 0.000 0.935 31 G HN 0.836 nan 8.290 nan 0.000 0.553 32 T N -2.232 112.302 114.554 -0.034 0.000 3.781 32 T HA 0.531 4.880 4.350 -0.001 0.000 0.286 32 T C 0.671 175.355 174.700 -0.027 0.000 1.277 32 T CA 0.516 62.595 62.100 -0.034 0.000 1.136 32 T CB 0.915 69.767 68.868 -0.026 0.000 1.202 32 T HN 1.423 nan 8.240 nan 0.000 0.884 33 S N 3.249 118.929 115.700 -0.033 0.000 2.617 33 S HA 0.416 4.886 4.470 -0.001 0.000 0.237 33 S C -0.284 174.318 174.600 0.004 0.000 1.142 33 S CA -0.750 57.447 58.200 -0.005 0.000 1.167 33 S CB -0.205 62.994 63.200 -0.002 0.000 1.068 33 S HN 0.664 nan 8.310 nan 0.000 0.470 34 M N 3.210 122.805 119.600 -0.008 0.000 1.988 34 M HA 0.401 4.881 4.480 -0.001 0.000 0.243 34 M C -0.994 175.399 176.300 0.154 0.000 0.897 34 M CA -0.076 55.229 55.300 0.009 0.000 0.935 34 M CB 1.092 33.491 32.600 -0.335 0.000 1.956 34 M HN 0.245 nan 8.290 nan 0.000 0.389 35 I N 1.032 121.750 120.570 0.247 0.000 2.474 35 I HA 0.372 4.542 4.170 -0.001 0.000 0.287 35 I C 0.315 176.612 176.117 0.300 0.000 1.048 35 I CA -0.204 61.196 61.300 0.167 0.000 1.383 35 I CB 1.005 39.082 38.000 0.128 0.000 1.412 35 I HN 0.432 nan 8.210 nan 0.000 0.531 36 S N 6.815 122.644 115.700 0.215 0.000 2.454 36 S HA 0.674 5.144 4.470 -0.001 0.000 0.306 36 S C -0.649 173.961 174.600 0.017 0.000 1.100 36 S CA -0.570 57.766 58.200 0.227 0.000 1.087 36 S CB 1.915 65.363 63.200 0.414 0.000 1.019 36 S HN 0.424 nan 8.310 nan 0.000 0.480 37 L N 3.676 124.801 121.223 -0.163 0.000 2.409 37 L HA 0.668 5.008 4.340 -0.001 0.000 0.272 37 L C -1.583 175.143 176.870 -0.239 0.000 0.980 37 L CA -0.444 54.331 54.840 -0.108 0.000 0.826 37 L CB 1.273 43.302 42.059 -0.051 0.000 1.268 37 L HN 0.733 nan 8.230 nan 0.000 0.407 38 I N 6.319 126.803 120.570 -0.144 0.000 2.476 38 I HA 0.405 4.574 4.170 -0.001 0.000 0.281 38 I C -0.760 175.279 176.117 -0.129 0.000 1.040 38 I CA -0.141 61.056 61.300 -0.173 0.000 1.094 38 I CB 1.363 39.296 38.000 -0.112 0.000 1.219 38 I HN 0.464 nan 8.210 nan 0.000 0.450 39 I N 8.974 129.442 120.570 -0.171 0.000 2.307 39 I HA 0.317 4.487 4.170 -0.001 0.000 0.287 39 I C -2.093 173.946 176.117 -0.130 0.000 1.054 39 I CA -1.880 59.336 61.300 -0.140 0.000 1.218 39 I CB 0.559 38.459 38.000 -0.166 0.000 1.398 39 I HN 0.211 nan 8.210 nan 0.000 0.475 40 P HA 0.165 nan 4.420 nan 0.000 0.270 40 P C -2.535 174.720 177.300 -0.075 0.000 1.223 40 P CA -1.255 61.797 63.100 -0.079 0.000 0.785 40 P CB -0.157 31.509 31.700 -0.056 0.000 0.923 41 P HA -0.001 nan 4.420 nan 0.000 0.272 41 P C 0.428 177.702 177.300 -0.043 0.000 1.240 41 P CA 0.098 63.165 63.100 -0.055 0.000 0.791 41 P CB 0.333 32.004 31.700 -0.048 0.000 0.978 42 K N -1.890 118.489 120.400 -0.036 0.000 3.553 42 K HA -0.224 4.096 4.320 -0.001 0.000 0.303 42 K C -0.258 176.323 176.600 -0.031 0.000 1.327 42 K CA 1.335 57.605 56.287 -0.028 0.000 0.983 42 K CB -2.184 30.302 32.500 -0.024 0.000 1.275 42 K HN 0.425 nan 8.250 nan 0.000 0.453 43 D N 0.804 121.180 120.400 -0.041 0.000 2.478 43 D HA 0.288 4.928 4.640 -0.001 0.000 0.269 43 D C -0.670 175.604 176.300 -0.044 0.000 1.232 43 D CA -0.016 53.958 54.000 -0.044 0.000 1.059 43 D CB 0.829 41.596 40.800 -0.055 0.000 1.104 43 D HN 0.319 nan 8.370 nan 0.000 0.566 44 Q N 0.614 120.386 119.800 -0.046 0.000 2.294 44 Q HA 0.287 4.626 4.340 -0.001 0.000 0.264 44 Q C 0.775 176.745 176.000 -0.049 0.000 0.992 44 Q CA -0.386 55.392 55.803 -0.041 0.000 0.747 44 Q CB 2.114 30.834 28.738 -0.032 0.000 1.262 44 Q HN 0.500 nan 8.270 nan 0.000 0.452 45 I N 0.926 121.466 120.570 -0.050 0.000 2.068 45 I HA -0.432 3.737 4.170 -0.001 0.000 0.238 45 I C 2.397 178.485 176.117 -0.049 0.000 1.046 45 I CA 2.316 63.581 61.300 -0.057 0.000 1.306 45 I CB -0.355 37.621 38.000 -0.041 0.000 1.023 45 I HN 0.696 nan 8.210 nan 0.000 0.399 46 S N 0.950 116.629 115.700 -0.034 0.000 2.400 46 S HA -0.338 4.131 4.470 -0.001 0.000 0.234 46 S C 2.121 176.696 174.600 -0.042 0.000 1.049 46 S CA 1.845 60.025 58.200 -0.033 0.000 1.039 46 S CB -0.695 62.491 63.200 -0.025 0.000 0.856 46 S HN 0.447 nan 8.310 nan 0.000 0.465 47 R N 0.858 121.331 120.500 -0.044 0.000 2.061 47 R HA -0.054 4.286 4.340 -0.001 0.000 0.230 47 R C 2.260 178.520 176.300 -0.067 0.000 1.140 47 R CA 1.895 57.965 56.100 -0.050 0.000 0.940 47 R CB -0.834 29.438 30.300 -0.046 0.000 0.839 47 R HN 0.420 nan 8.270 nan 0.000 0.429 48 V N 1.565 121.434 119.914 -0.076 0.000 2.231 48 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 48 V C 2.598 178.628 176.094 -0.107 0.000 1.054 48 V CA 2.176 64.416 62.300 -0.100 0.000 1.015 48 V CB -1.028 30.735 31.823 -0.100 0.000 0.638 48 V HN 0.604 nan 8.190 nan 0.000 0.444 49 A N -0.816 121.955 122.820 -0.082 0.000 2.024 49 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 49 A C 2.333 179.875 177.584 -0.071 0.000 1.164 49 A CA 2.041 54.036 52.037 -0.070 0.000 0.643 49 A CB -0.497 18.473 19.000 -0.049 0.000 0.806 49 A HN 0.415 nan 8.150 nan 0.000 0.451 50 K N -0.418 119.942 120.400 -0.068 0.000 2.025 50 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 50 K C 1.999 178.556 176.600 -0.073 0.000 1.049 50 K CA 1.606 57.857 56.287 -0.060 0.000 0.933 50 K CB -0.404 32.066 32.500 -0.050 0.000 0.714 50 K HN 0.569 nan 8.250 nan 0.000 0.438 51 M N 1.004 120.542 119.600 -0.102 0.000 2.446 51 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 51 M C 1.384 177.576 176.300 -0.179 0.000 1.066 51 M CA 1.221 56.440 55.300 -0.136 0.000 1.087 51 M CB -0.155 32.342 32.600 -0.172 0.000 1.406 51 M HN 0.082 nan 8.290 nan 0.000 0.459 52 L N -0.120 121.005 121.223 -0.164 0.000 2.418 52 L HA -0.009 4.331 4.340 -0.001 0.000 0.218 52 L C 2.545 179.416 176.870 0.001 0.000 1.125 52 L CA 0.741 55.505 54.840 -0.126 0.000 0.835 52 L CB -0.829 41.178 42.059 -0.087 0.000 0.953 52 L HN 0.364 nan 8.230 nan 0.000 0.454 53 A N -0.604 122.207 122.820 -0.015 0.000 1.975 53 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 53 A C 1.872 179.491 177.584 0.058 0.000 1.170 53 A CA 0.837 52.887 52.037 0.021 0.000 0.656 53 A CB -0.189 18.791 19.000 -0.033 0.000 0.821 53 A HN 0.263 nan 8.150 nan 0.000 0.449 54 D N -0.239 120.167 120.400 0.010 0.000 2.178 54 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 54 D C 1.686 178.008 176.300 0.036 0.000 0.980 54 D CA 0.948 54.956 54.000 0.014 0.000 0.842 54 D CB 0.051 40.839 40.800 -0.020 0.000 0.948 54 D HN 0.395 nan 8.370 nan 0.000 0.472 55 E N 0.061 120.280 120.200 0.031 0.000 2.060 55 E HA -0.071 4.279 4.350 -0.001 0.000 0.189 55 E C 1.951 178.625 176.600 0.124 0.000 0.974 55 E CA 0.032 56.472 56.400 0.066 0.000 0.808 55 E CB -0.459 29.259 29.700 0.029 0.000 0.768 55 E HN 0.268 nan 8.360 nan 0.000 0.453 56 F N 1.497 121.458 119.950 0.018 0.000 2.154 56 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 56 F C 2.123 177.934 175.800 0.019 0.000 1.087 56 F CA 1.850 59.866 58.000 0.026 0.000 1.274 56 F CB -0.285 38.725 39.000 0.016 0.000 1.009 56 F HN 0.067 nan 8.300 nan 0.000 0.485 57 G N -1.227 107.722 108.800 0.249 0.000 2.422 57 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 57 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 57 G C 1.569 176.509 174.900 0.068 0.000 1.146 57 G CA 1.496 46.691 45.100 0.157 0.000 0.769 57 G HN 0.475 nan 8.290 nan 0.000 0.547 58 T N -1.895 112.683 114.554 0.040 0.000 3.033 58 T HA 0.405 4.755 4.350 -0.001 0.000 0.248 58 T C 2.310 177.000 174.700 -0.017 0.000 1.040 58 T CA 0.988 63.097 62.100 0.015 0.000 1.133 58 T CB -0.057 68.825 68.868 0.024 0.000 0.895 58 T HN 0.283 nan 8.240 nan 0.000 0.465 59 A N 1.162 123.957 122.820 -0.041 0.000 2.250 59 A HA 0.342 4.662 4.320 -0.001 0.000 0.208 59 A C 2.232 179.717 177.584 -0.165 0.000 1.254 59 A CA 0.653 52.637 52.037 -0.087 0.000 0.858 59 A CB -0.979 17.968 19.000 -0.088 0.000 0.820 59 A HN 0.438 nan 8.150 nan 0.000 0.484 60 S N -0.512 115.106 115.700 -0.136 0.000 2.527 60 S HA -0.036 4.433 4.470 -0.001 0.000 0.222 60 S C 1.815 176.376 174.600 -0.064 0.000 0.985 60 S CA 0.735 58.859 58.200 -0.126 0.000 0.921 60 S CB -0.309 62.873 63.200 -0.030 0.000 0.772 60 S HN 0.792 nan 8.310 nan 0.000 0.529 61 N N 0.581 119.253 118.700 -0.046 0.000 2.531 61 N HA 0.133 4.873 4.740 -0.001 0.000 0.223 61 N C 1.147 176.636 175.510 -0.035 0.000 1.023 61 N CA 0.870 53.902 53.050 -0.030 0.000 1.124 61 N CB 0.134 38.612 38.487 -0.014 0.000 1.427 61 N HN 0.201 nan 8.380 nan 0.000 0.558 62 I N 0.352 120.905 120.570 -0.029 0.000 4.205 62 I HA -0.346 3.823 4.170 -0.001 0.000 0.094 62 I C -0.068 176.037 176.117 -0.021 0.000 0.521 62 I CA 1.015 62.297 61.300 -0.029 0.000 1.179 62 I CB -0.981 36.992 38.000 -0.044 0.000 1.046 62 I HN 0.469 nan 8.210 nan 0.000 0.179 63 K N 1.257 121.644 120.400 -0.021 0.000 3.451 63 K HA -0.178 4.142 4.320 -0.001 0.000 0.273 63 K C 0.212 176.803 176.600 -0.015 0.000 0.944 63 K CA 1.147 57.425 56.287 -0.015 0.000 0.734 63 K CB -1.511 30.983 32.500 -0.011 0.000 1.437 63 K HN 0.647 nan 8.250 nan 0.000 0.454 64 S N 0.224 115.912 115.700 -0.019 0.000 2.589 64 S HA 0.188 4.657 4.470 -0.001 0.000 0.210 64 S C 0.790 175.379 174.600 -0.019 0.000 0.803 64 S CA 0.198 58.387 58.200 -0.017 0.000 1.061 64 S CB -0.030 63.159 63.200 -0.017 0.000 1.637 64 S HN 0.430 nan 8.310 nan 0.000 0.462 65 R N 0.693 121.182 120.500 -0.018 0.000 2.838 65 R HA -0.239 4.101 4.340 -0.001 0.000 0.404 65 R C 1.453 177.743 176.300 -0.017 0.000 0.829 65 R CA 2.701 58.791 56.100 -0.016 0.000 0.230 65 R CB -1.663 28.631 30.300 -0.010 0.000 0.588 65 R HN 0.488 nan 8.270 nan 0.000 0.229 66 V N 2.015 121.921 119.914 -0.014 0.000 2.469 66 V HA -0.236 3.884 4.120 -0.001 0.000 0.251 66 V C 2.403 178.487 176.094 -0.017 0.000 1.064 66 V CA 2.167 64.459 62.300 -0.013 0.000 1.066 66 V CB -0.615 31.201 31.823 -0.011 0.000 0.667 66 V HN 0.412 nan 8.190 nan 0.000 0.461 67 N N 0.215 118.903 118.700 -0.020 0.000 2.080 67 N HA -0.170 4.569 4.740 -0.001 0.000 0.189 67 N C 2.072 177.563 175.510 -0.031 0.000 1.036 67 N CA 1.599 54.635 53.050 -0.024 0.000 0.846 67 N CB -0.258 38.215 38.487 -0.024 0.000 1.015 67 N HN 0.372 nan 8.380 nan 0.000 0.423 68 R N 0.624 121.101 120.500 -0.038 0.000 2.148 68 R HA -0.186 4.154 4.340 -0.001 0.000 0.230 68 R C 2.261 178.523 176.300 -0.064 0.000 1.120 68 R CA 1.791 57.855 56.100 -0.060 0.000 0.902 68 R CB -0.996 29.268 30.300 -0.060 0.000 0.839 68 R HN 0.262 nan 8.270 nan 0.000 0.431 69 L N 0.871 122.068 121.223 -0.043 0.000 2.283 69 L HA -0.221 4.118 4.340 -0.001 0.000 0.217 69 L C 2.197 179.059 176.870 -0.014 0.000 1.104 69 L CA 1.954 56.778 54.840 -0.026 0.000 0.772 69 L CB -0.398 41.657 42.059 -0.007 0.000 0.899 69 L HN 0.185 nan 8.230 nan 0.000 0.439 70 S N -2.044 113.646 115.700 -0.016 0.000 2.371 70 S HA -0.040 4.430 4.470 -0.001 0.000 0.219 70 S C 1.812 176.414 174.600 0.003 0.000 1.040 70 S CA 0.876 59.077 58.200 0.001 0.000 0.958 70 S CB -0.132 63.066 63.200 -0.003 0.000 0.860 70 S HN 0.306 nan 8.310 nan 0.000 0.487 71 V N 3.122 123.024 119.914 -0.020 0.000 2.250 71 V HA -0.246 3.874 4.120 -0.001 0.000 0.250 71 V C 2.267 178.349 176.094 -0.019 0.000 1.060 71 V CA 1.938 64.228 62.300 -0.016 0.000 1.030 71 V CB -1.037 30.758 31.823 -0.046 0.000 0.643 71 V HN 0.418 nan 8.190 nan 0.000 0.445 72 L N 0.782 121.940 121.223 -0.108 0.000 1.989 72 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 72 L C 2.722 179.654 176.870 0.103 0.000 1.071 72 L CA 1.961 56.703 54.840 -0.164 0.000 0.749 72 L CB -1.413 40.426 42.059 -0.366 0.000 0.890 72 L HN 0.475 nan 8.230 nan 0.000 0.431 73 G N -0.772 108.076 108.800 0.079 0.000 2.527 73 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.219 73 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.219 73 G C 1.477 176.447 174.900 0.117 0.000 1.117 73 G CA 0.896 46.062 45.100 0.110 0.000 0.759 73 G HN 0.511 nan 8.290 nan 0.000 0.556 74 A N -0.376 122.513 122.820 0.115 0.000 2.140 74 A HA 0.454 4.774 4.320 -0.001 0.000 0.209 74 A C 2.142 179.822 177.584 0.159 0.000 1.181 74 A CA -0.027 52.087 52.037 0.129 0.000 0.824 74 A CB 0.147 19.218 19.000 0.118 0.000 0.879 74 A HN 0.302 nan 8.150 nan 0.000 0.480 75 I N -0.449 120.235 120.570 0.190 0.000 2.333 75 I HA -0.147 4.023 4.170 -0.001 0.000 0.246 75 I C 2.454 178.705 176.117 0.223 0.000 1.106 75 I CA 1.474 62.918 61.300 0.241 0.000 1.411 75 I CB -0.448 37.740 38.000 0.314 0.000 1.082 75 I HN 0.209 nan 8.210 nan 0.000 0.420 76 T N -0.022 114.682 114.554 0.251 0.000 2.622 76 T HA -0.226 4.124 4.350 -0.001 0.000 0.266 76 T C 2.112 176.877 174.700 0.108 0.000 1.047 76 T CA 2.013 64.202 62.100 0.149 0.000 1.159 76 T CB -0.338 68.620 68.868 0.151 0.000 0.863 76 T HN 0.228 nan 8.240 nan 0.000 0.422 77 S N 0.060 115.831 115.700 0.118 0.000 2.389 77 S HA -0.162 4.308 4.470 -0.001 0.000 0.231 77 S C 2.117 176.771 174.600 0.089 0.000 1.052 77 S CA 1.614 59.873 58.200 0.098 0.000 1.053 77 S CB -0.622 62.641 63.200 0.106 0.000 0.886 77 S HN 0.350 nan 8.310 nan 0.000 0.456 78 V N 0.526 120.500 119.914 0.100 0.000 2.302 78 V HA -0.099 4.021 4.120 -0.001 0.000 0.243 78 V C 2.232 178.359 176.094 0.055 0.000 1.036 78 V CA 2.252 64.598 62.300 0.078 0.000 1.020 78 V CB -0.773 31.107 31.823 0.095 0.000 0.657 78 V HN 0.548 nan 8.190 nan 0.000 0.453 79 Q N -0.868 118.965 119.800 0.056 0.000 2.152 79 Q HA -0.276 4.064 4.340 -0.001 0.000 0.206 79 Q C 2.392 178.408 176.000 0.028 0.000 0.985 79 Q CA 2.248 58.067 55.803 0.026 0.000 0.863 79 Q CB -0.164 28.579 28.738 0.008 0.000 0.904 79 Q HN 0.626 nan 8.270 nan 0.000 0.422 80 Q N 0.017 119.840 119.800 0.038 0.000 2.096 80 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 80 Q C 1.850 177.881 176.000 0.051 0.000 0.982 80 Q CA 1.448 57.274 55.803 0.037 0.000 0.850 80 Q CB -0.152 28.610 28.738 0.041 0.000 0.901 80 Q HN 0.387 nan 8.270 nan 0.000 0.422 81 R N -0.300 120.239 120.500 0.064 0.000 2.236 81 R HA 0.010 4.349 4.340 -0.001 0.000 0.208 81 R C 1.927 178.309 176.300 0.136 0.000 1.036 81 R CA 0.140 56.297 56.100 0.094 0.000 1.001 81 R CB -0.055 30.300 30.300 0.091 0.000 0.896 81 R HN 0.108 nan 8.270 nan 0.000 0.464 82 L N 1.241 122.513 121.223 0.083 0.000 2.395 82 L HA -0.034 4.306 4.340 -0.001 0.000 0.218 82 L C 1.629 178.572 176.870 0.121 0.000 1.130 82 L CA 1.548 56.430 54.840 0.070 0.000 0.826 82 L CB -0.039 42.018 42.059 -0.004 0.000 0.941 82 L HN -0.052 nan 8.230 nan 0.000 0.451 83 K N -1.068 119.387 120.400 0.091 0.000 2.366 83 K HA 0.024 4.344 4.320 -0.001 0.000 0.198 83 K C 1.594 178.236 176.600 0.071 0.000 1.044 83 K CA 0.496 56.823 56.287 0.067 0.000 0.973 83 K CB 0.034 32.553 32.500 0.031 0.000 0.767 83 K HN 0.260 nan 8.250 nan 0.000 0.475 84 L N 0.541 121.820 121.223 0.094 0.000 2.610 84 L HA -0.032 4.308 4.340 -0.001 0.000 0.232 84 L C -0.208 176.580 176.870 -0.137 0.000 1.149 84 L CA 0.549 55.380 54.840 -0.016 0.000 0.872 84 L CB -0.066 41.968 42.059 -0.042 0.000 0.992 84 L HN 0.039 nan 8.230 nan 0.000 0.447 85 Y N -1.141 119.149 120.300 -0.017 0.000 2.409 85 Y HA 0.228 4.777 4.550 -0.001 0.000 0.343 85 Y C 0.750 176.637 175.900 -0.022 0.000 0.973 85 Y CA -1.254 56.834 58.100 -0.020 0.000 1.064 85 Y CB 1.030 39.473 38.460 -0.029 0.000 1.207 85 Y HN -0.012 nan 8.280 nan 0.000 0.452 86 N N 0.203 118.970 118.700 0.112 0.000 2.250 86 N HA 0.163 4.902 4.740 -0.001 0.000 0.190 86 N C -0.419 175.125 175.510 0.057 0.000 1.116 86 N CA -0.113 52.974 53.050 0.061 0.000 0.881 86 N CB 0.757 39.258 38.487 0.024 0.000 1.006 86 N HN 0.331 nan 8.380 nan 0.000 0.491 87 K N -0.082 120.370 120.400 0.086 0.000 2.546 87 K HA 0.379 4.698 4.320 -0.001 0.000 0.264 87 K C -1.646 174.998 176.600 0.075 0.000 0.937 87 K CA -0.766 55.555 56.287 0.055 0.000 0.833 87 K CB 1.798 34.318 32.500 0.033 0.000 1.378 87 K HN -0.163 nan 8.250 nan 0.000 0.432 88 V N 5.560 125.483 119.914 0.014 0.000 2.458 88 V HA 0.186 4.306 4.120 -0.001 0.000 0.287 88 V C -1.756 174.344 176.094 0.011 0.000 1.009 88 V CA -0.896 61.390 62.300 -0.023 0.000 1.091 88 V CB 0.021 31.807 31.823 -0.063 0.000 0.960 88 V HN 0.740 nan 8.190 nan 0.000 0.476 89 P HA 0.066 nan 4.420 nan 0.000 0.262 89 P C -2.062 175.243 177.300 0.009 0.000 1.182 89 P CA -1.101 62.034 63.100 0.060 0.000 0.761 89 P CB 0.213 31.974 31.700 0.101 0.000 0.795 90 P HA -0.254 nan 4.420 nan 0.000 0.228 90 P C 0.909 178.197 177.300 -0.019 0.000 1.153 90 P CA 1.797 64.896 63.100 -0.003 0.000 0.897 90 P CB -0.136 31.567 31.700 0.005 0.000 0.782 91 N N -2.265 116.421 118.700 -0.024 0.000 2.220 91 N HA 0.208 4.948 4.740 -0.001 0.000 0.195 91 N C 0.942 176.407 175.510 -0.074 0.000 1.123 91 N CA 1.010 54.032 53.050 -0.047 0.000 0.874 91 N CB 1.071 39.533 38.487 -0.041 0.000 0.995 91 N HN 0.192 nan 8.380 nan 0.000 0.498 92 G N 0.862 109.611 108.800 -0.084 0.000 2.459 92 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.685 92 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.685 92 G C -1.714 173.068 174.900 -0.197 0.000 1.303 92 G CA -0.853 44.168 45.100 -0.131 0.000 0.907 92 G HN 0.048 nan 8.290 nan 0.000 0.632 93 L N 0.551 121.611 121.223 -0.271 0.000 2.341 93 L HA 0.717 5.056 4.340 -0.001 0.000 0.278 93 L C -0.092 176.506 176.870 -0.453 0.000 1.005 93 L CA -1.060 53.536 54.840 -0.406 0.000 0.818 93 L CB 1.712 43.464 42.059 -0.511 0.000 1.259 93 L HN 0.524 nan 8.230 nan 0.000 0.418 94 V N 5.173 124.702 119.914 -0.641 0.000 2.417 94 V HA 0.540 4.660 4.120 -0.001 0.000 0.291 94 V C -0.133 175.566 176.094 -0.659 0.000 1.024 94 V CA -0.545 61.313 62.300 -0.737 0.000 0.861 94 V CB 1.997 33.153 31.823 -1.111 0.000 0.985 94 V HN 0.503 nan 8.190 nan 0.000 0.436 95 V N 4.125 123.682 119.914 -0.595 0.000 2.914 95 V HA 0.619 4.738 4.120 -0.001 0.000 0.314 95 V C -1.408 174.309 176.094 -0.629 0.000 1.084 95 V CA -0.977 61.066 62.300 -0.428 0.000 0.963 95 V CB 2.194 33.874 31.823 -0.238 0.000 1.025 95 V HN 0.765 nan 8.190 nan 0.000 0.432 96 Y N 0.549 120.769 120.300 -0.134 0.000 2.307 96 Y HA 0.589 5.139 4.550 -0.001 0.000 0.323 96 Y C -0.406 175.338 175.900 -0.259 0.000 1.100 96 Y CA -0.495 57.410 58.100 -0.325 0.000 1.140 96 Y CB 2.086 40.149 38.460 -0.661 0.000 1.159 96 Y HN 0.667 nan 8.280 nan 0.000 0.436 97 C N 2.150 121.512 119.300 0.103 0.000 2.498 97 C HA 0.988 5.448 4.460 -0.001 0.000 0.316 97 C C 0.587 175.788 174.990 0.351 0.000 1.209 97 C CA -0.249 58.877 59.018 0.179 0.000 1.518 97 C CB 0.948 28.771 27.740 0.139 0.000 2.147 97 C HN 1.110 nan 8.230 nan 0.000 0.483 98 G N 1.987 110.968 108.800 0.302 0.000 2.392 98 G HA2 0.636 4.596 3.960 -0.001 0.000 0.260 98 G HA3 0.636 4.596 3.960 -0.001 0.000 0.260 98 G C -1.423 173.585 174.900 0.180 0.000 1.226 98 G CA -0.190 45.066 45.100 0.261 0.000 0.913 98 G HN 0.641 nan 8.290 nan 0.000 0.483 99 T N 0.276 114.900 114.554 0.117 0.000 3.041 99 T HA 0.580 4.929 4.350 -0.001 0.000 0.321 99 T C -1.013 173.706 174.700 0.033 0.000 1.184 99 T CA -0.155 61.992 62.100 0.078 0.000 1.050 99 T CB 1.555 70.455 68.868 0.052 0.000 1.159 99 T HN 1.349 nan 8.240 nan 0.000 0.469 100 I N -0.083 120.507 120.570 0.032 0.000 2.647 100 I HA 0.829 4.999 4.170 -0.001 0.000 0.295 100 I C 0.004 176.117 176.117 -0.006 0.000 1.078 100 I CA -1.426 59.869 61.300 -0.007 0.000 1.048 100 I CB 1.546 39.545 38.000 -0.001 0.000 1.239 100 I HN 0.484 nan 8.210 nan 0.000 0.421 101 V N 4.299 124.199 119.914 -0.024 0.000 2.686 101 V HA 0.578 4.697 4.120 -0.001 0.000 0.295 101 V C 0.141 176.227 176.094 -0.014 0.000 1.055 101 V CA 0.962 63.252 62.300 -0.017 0.000 1.050 101 V CB 1.193 33.002 31.823 -0.024 0.000 0.984 101 V HN 1.114 nan 8.190 nan 0.000 0.482 102 T N 3.462 118.012 114.554 -0.007 0.000 2.573 102 T HA 0.333 4.683 4.350 -0.001 0.000 0.259 102 T C -0.163 174.533 174.700 -0.005 0.000 0.886 102 T CA -0.297 61.800 62.100 -0.005 0.000 1.110 102 T CB 1.244 70.113 68.868 0.001 0.000 1.421 102 T HN 0.978 nan 8.240 nan 0.000 0.523 103 E N 0.257 120.456 120.200 -0.003 0.000 2.418 103 E HA 0.078 4.428 4.350 -0.001 0.000 0.261 103 E C 0.061 176.660 176.600 -0.002 0.000 1.070 103 E CA 0.655 57.054 56.400 -0.003 0.000 0.931 103 E CB 0.220 29.919 29.700 -0.001 0.000 0.954 103 E HN 0.728 nan 8.360 nan 0.000 0.439 104 E N 0.912 121.110 120.200 -0.003 0.000 4.067 104 E HA -0.294 4.056 4.350 -0.001 0.000 0.346 104 E C 0.560 177.159 176.600 -0.003 0.000 0.613 104 E CA 0.605 57.004 56.400 -0.003 0.000 1.252 104 E CB -1.574 28.125 29.700 -0.001 0.000 1.731 104 E HN 0.918 nan 8.360 nan 0.000 0.406 105 G N 0.798 109.596 108.800 -0.004 0.000 2.203 105 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.231 105 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.231 105 G C 0.036 174.935 174.900 -0.002 0.000 1.058 105 G CA 0.497 45.595 45.100 -0.004 0.000 0.781 105 G HN 0.022 nan 8.290 nan 0.000 0.496 106 K N -0.169 120.231 120.400 -0.000 0.000 2.177 106 K HA 0.668 4.988 4.320 -0.001 0.000 0.238 106 K C 0.929 177.532 176.600 0.004 0.000 1.015 106 K CA -0.356 55.932 56.287 0.003 0.000 0.922 106 K CB 1.151 33.654 32.500 0.004 0.000 1.127 106 K HN 0.507 nan 8.250 nan 0.000 0.469 107 E N 0.650 120.855 120.200 0.009 0.000 3.010 107 E HA 0.409 4.759 4.350 -0.001 0.000 0.199 107 E C -1.061 175.551 176.600 0.021 0.000 0.698 107 E CA -0.808 55.600 56.400 0.014 0.000 1.360 107 E CB 0.813 30.523 29.700 0.016 0.000 1.860 107 E HN 0.216 nan 8.360 nan 0.000 0.376 108 K N 0.863 121.281 120.400 0.031 0.000 2.053 108 K HA 0.031 4.351 4.320 -0.001 0.000 0.419 108 K C -2.065 174.569 176.600 0.058 0.000 1.776 108 K CA 0.066 56.377 56.287 0.040 0.000 1.207 108 K CB 0.058 32.581 32.500 0.039 0.000 1.434 108 K HN 0.162 nan 8.250 nan 0.000 0.451 109 K N 2.322 122.756 120.400 0.057 0.000 2.307 109 K HA 0.146 4.466 4.320 -0.001 0.000 0.285 109 K C -0.127 176.521 176.600 0.081 0.000 1.073 109 K CA -0.294 56.036 56.287 0.071 0.000 0.996 109 K CB 0.966 33.502 32.500 0.061 0.000 0.994 109 K HN 0.264 nan 8.250 nan 0.000 0.452 110 V N 4.257 124.239 119.914 0.114 0.000 2.406 110 V HA 0.194 4.313 4.120 -0.001 0.000 0.272 110 V C -0.917 175.227 176.094 0.083 0.000 1.043 110 V CA -0.419 61.944 62.300 0.106 0.000 0.915 110 V CB 0.546 32.462 31.823 0.155 0.000 0.988 110 V HN 0.705 nan 8.190 nan 0.000 0.466 111 N N 6.081 124.815 118.700 0.057 0.000 2.682 111 N HA 0.568 5.308 4.740 -0.001 0.000 0.252 111 N C -1.369 174.180 175.510 0.064 0.000 1.081 111 N CA -0.339 52.745 53.050 0.058 0.000 0.844 111 N CB 1.321 39.848 38.487 0.066 0.000 1.167 111 N HN 0.586 nan 8.380 nan 0.000 0.523 112 I N 1.752 122.364 120.570 0.070 0.000 2.412 112 I HA 0.392 4.562 4.170 -0.001 0.000 0.296 112 I C -0.726 175.487 176.117 0.160 0.000 0.987 112 I CA -0.642 60.747 61.300 0.149 0.000 1.180 112 I CB 1.359 39.491 38.000 0.221 0.000 1.340 112 I HN 0.372 nan 8.210 nan 0.000 0.455 113 D N 6.438 126.977 120.400 0.231 0.000 2.591 113 D HA 0.335 4.974 4.640 -0.001 0.000 0.222 113 D C -1.073 175.410 176.300 0.306 0.000 1.360 113 D CA -0.396 53.694 54.000 0.151 0.000 0.967 113 D CB 0.850 41.731 40.800 0.135 0.000 1.456 113 D HN 0.330 nan 8.370 nan 0.000 0.588 114 F N -0.706 119.280 119.950 0.061 0.000 2.675 114 F HA 0.747 5.273 4.527 -0.000 0.000 0.324 114 F C 0.493 176.339 175.800 0.078 0.000 1.106 114 F CA -1.330 56.729 58.000 0.098 0.000 0.970 114 F CB 1.250 40.292 39.000 0.071 0.000 1.385 114 F HN 0.226 nan 8.300 nan 0.000 0.489 115 E N 0.857 121.188 120.200 0.218 0.000 4.127 115 E HA 0.517 4.867 4.350 -0.001 0.000 0.334 115 E C -2.663 174.047 176.600 0.184 0.000 1.483 115 E CA -1.578 54.876 56.400 0.091 0.000 1.817 115 E CB 0.572 30.356 29.700 0.139 0.000 1.406 115 E HN 0.519 nan 8.360 nan 0.000 0.813 116 P HA 0.122 nan 4.420 nan 0.000 0.331 116 P C -0.537 176.843 177.300 0.134 0.000 1.635 116 P CA -0.524 62.702 63.100 0.209 0.000 1.342 116 P CB 0.902 32.616 31.700 0.025 0.000 1.714 117 F N 1.270 121.309 119.950 0.149 0.000 2.440 117 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 117 F C 0.393 176.241 175.800 0.079 0.000 1.077 117 F CA 1.492 59.552 58.000 0.099 0.000 1.462 117 F CB -0.474 38.576 39.000 0.084 0.000 1.101 117 F HN 0.070 nan 8.300 nan 0.000 0.584 118 K N 0.731 120.784 120.400 -0.578 0.000 1.754 118 K HA 0.493 4.812 4.320 -0.001 0.000 0.264 118 K C -2.777 173.694 176.600 -0.215 0.000 0.932 118 K CA -1.948 54.055 56.287 -0.472 0.000 0.833 118 K CB 0.488 32.570 32.500 -0.698 0.000 2.355 118 K HN -0.273 nan 8.250 nan 0.000 0.873 119 P HA 0.202 nan 4.420 nan 0.000 0.195 119 P C -0.273 176.965 177.300 -0.104 0.000 1.882 119 P CA -0.611 62.425 63.100 -0.107 0.000 1.111 119 P CB -0.062 31.593 31.700 -0.076 0.000 1.795 120 I N 2.678 123.179 120.570 -0.114 0.000 3.331 120 I HA -0.192 3.977 4.170 -0.001 0.000 0.355 120 I C -0.116 175.958 176.117 -0.072 0.000 1.130 120 I CA 1.196 62.443 61.300 -0.089 0.000 1.538 120 I CB -0.381 37.557 38.000 -0.103 0.000 1.241 120 I HN 0.454 nan 8.210 nan 0.000 0.494 121 N N 4.457 123.125 118.700 -0.053 0.000 2.616 121 N HA 0.560 5.300 4.740 -0.001 0.000 0.281 121 N C -0.811 174.681 175.510 -0.030 0.000 1.145 121 N CA -0.142 52.883 53.050 -0.042 0.000 0.919 121 N CB 1.571 40.038 38.487 -0.034 0.000 1.509 121 N HN 0.832 nan 8.380 nan 0.000 0.537 122 T N -0.474 114.060 114.554 -0.033 0.000 3.109 122 T HA 0.283 4.633 4.350 -0.001 0.000 0.352 122 T C -2.094 172.588 174.700 -0.030 0.000 1.779 122 T CA -0.537 61.550 62.100 -0.023 0.000 1.022 122 T CB -0.077 68.783 68.868 -0.012 0.000 1.911 122 T HN 0.766 nan 8.240 nan 0.000 0.528 123 S N 2.303 117.992 115.700 -0.019 0.000 2.542 123 S HA 0.939 5.409 4.470 -0.001 0.000 0.293 123 S C -1.459 173.141 174.600 0.001 0.000 1.089 123 S CA -0.616 57.573 58.200 -0.018 0.000 0.961 123 S CB 1.307 64.498 63.200 -0.015 0.000 1.062 123 S HN 1.144 nan 8.310 nan 0.000 0.483 124 L N 4.326 125.558 121.223 0.015 0.000 2.847 124 L HA 0.427 4.767 4.340 -0.001 0.000 0.261 124 L C -2.484 174.443 176.870 0.094 0.000 0.926 124 L CA -0.631 54.233 54.840 0.039 0.000 1.010 124 L CB 1.448 43.518 42.059 0.019 0.000 1.538 124 L HN 0.909 nan 8.230 nan 0.000 0.465 125 Y N 6.405 126.698 120.300 -0.011 0.000 2.329 125 Y HA 0.782 5.332 4.550 -0.001 0.000 0.328 125 Y C -1.939 173.979 175.900 0.030 0.000 0.992 125 Y CA -0.667 57.437 58.100 0.006 0.000 1.151 125 Y CB 1.429 39.888 38.460 -0.003 0.000 1.150 125 Y HN 0.580 nan 8.280 nan 0.000 0.450 126 L N 6.703 127.628 121.223 -0.496 0.000 2.565 126 L HA 0.469 4.809 4.340 -0.001 0.000 0.261 126 L C -1.691 175.044 176.870 -0.225 0.000 0.932 126 L CA -0.629 54.022 54.840 -0.315 0.000 0.878 126 L CB 1.803 43.813 42.059 -0.082 0.000 1.333 126 L HN 0.894 nan 8.230 nan 0.000 0.409 127 C N 1.274 120.457 119.300 -0.196 0.000 2.335 127 C HA 0.542 5.002 4.460 -0.001 0.000 0.318 127 C C 0.189 175.176 174.990 -0.006 0.000 1.150 127 C CA -1.038 57.936 59.018 -0.073 0.000 1.466 127 C CB 0.192 27.872 27.740 -0.099 0.000 2.024 127 C HN 0.661 nan 8.230 nan 0.000 0.429 128 D N 1.565 121.995 120.400 0.049 0.000 2.481 128 D HA 0.252 4.891 4.640 -0.001 0.000 0.283 128 D C 0.957 177.210 176.300 -0.077 0.000 1.192 128 D CA -0.114 53.904 54.000 0.031 0.000 1.100 128 D CB 0.704 41.594 40.800 0.150 0.000 1.166 128 D HN 0.608 nan 8.370 nan 0.000 0.584 129 N N -1.102 117.528 118.700 -0.115 0.000 2.230 129 N HA 0.106 4.846 4.740 -0.001 0.000 0.202 129 N C -0.674 174.662 175.510 -0.289 0.000 1.119 129 N CA -0.161 52.787 53.050 -0.169 0.000 0.851 129 N CB 0.088 38.505 38.487 -0.117 0.000 0.990 129 N HN 0.231 nan 8.380 nan 0.000 0.497 130 K N -1.070 119.109 120.400 -0.368 0.000 2.509 130 K HA 0.434 4.753 4.320 -0.001 0.000 0.266 130 K C -1.174 175.050 176.600 -0.628 0.000 0.987 130 K CA -0.932 55.025 56.287 -0.549 0.000 0.868 130 K CB 0.990 33.253 32.500 -0.395 0.000 1.421 130 K HN -0.149 nan 8.250 nan 0.000 0.444 131 F N 0.554 120.319 119.950 -0.307 0.000 2.390 131 F HA 0.241 4.768 4.527 -0.001 0.000 0.307 131 F C 0.774 176.320 175.800 -0.422 0.000 1.227 131 F CA -0.425 57.416 58.000 -0.266 0.000 1.179 131 F CB 0.564 39.362 39.000 -0.336 0.000 1.280 131 F HN 0.326 nan 8.300 nan 0.000 0.548 132 H N -0.056 119.196 119.070 0.302 0.000 2.991 132 H HA 0.182 4.738 4.556 -0.001 0.000 0.304 132 H C 0.154 175.615 175.328 0.222 0.000 1.040 132 H CA -0.218 55.943 56.048 0.188 0.000 1.410 132 H CB 1.380 31.226 29.762 0.139 0.000 1.529 132 H HN 0.646 nan 8.280 nan 0.000 0.509 133 T N -0.804 113.882 114.554 0.219 0.000 3.069 133 T HA 0.024 4.374 4.350 -0.001 0.000 0.252 133 T C 1.198 175.996 174.700 0.163 0.000 1.053 133 T CA -0.187 62.033 62.100 0.200 0.000 0.964 133 T CB 0.300 69.224 68.868 0.094 0.000 1.005 133 T HN 0.267 nan 8.240 nan 0.000 0.532 134 E N 1.964 122.262 120.200 0.164 0.000 2.284 134 E HA -0.073 4.276 4.350 -0.001 0.000 0.200 134 E C 2.144 178.807 176.600 0.104 0.000 1.008 134 E CA 1.429 57.899 56.400 0.117 0.000 0.829 134 E CB -0.395 29.367 29.700 0.104 0.000 0.744 134 E HN 0.761 nan 8.360 nan 0.000 0.491 135 A N -0.086 122.810 122.820 0.125 0.000 2.044 135 A HA 0.103 4.423 4.320 -0.001 0.000 0.213 135 A C 1.945 179.599 177.584 0.116 0.000 1.169 135 A CA 0.130 52.228 52.037 0.101 0.000 0.724 135 A CB -0.076 18.977 19.000 0.087 0.000 0.840 135 A HN 0.178 nan 8.150 nan 0.000 0.463 136 L N 0.618 121.938 121.223 0.161 0.000 2.376 136 L HA -0.100 4.239 4.340 -0.001 0.000 0.219 136 L C 2.490 179.455 176.870 0.158 0.000 1.133 136 L CA 1.589 56.542 54.840 0.188 0.000 0.816 136 L CB -0.326 41.882 42.059 0.248 0.000 0.933 136 L HN 0.631 nan 8.230 nan 0.000 0.449 137 T N -4.024 110.603 114.554 0.122 0.000 3.088 137 T HA 0.061 4.410 4.350 -0.001 0.000 0.259 137 T C 1.770 176.530 174.700 0.101 0.000 1.122 137 T CA 0.604 62.764 62.100 0.101 0.000 1.095 137 T CB 0.032 68.945 68.868 0.076 0.000 0.930 137 T HN 0.273 nan 8.240 nan 0.000 0.508 138 A N 1.210 124.088 122.820 0.096 0.000 2.119 138 A HA 0.356 4.676 4.320 -0.001 0.000 0.217 138 A C 2.098 179.744 177.584 0.105 0.000 1.153 138 A CA 0.348 52.435 52.037 0.083 0.000 0.692 138 A CB -0.704 18.332 19.000 0.059 0.000 0.799 138 A HN 0.529 nan 8.150 nan 0.000 0.458 139 L N -0.346 120.966 121.223 0.148 0.000 2.622 139 L HA 0.123 4.462 4.340 -0.001 0.000 0.233 139 L C -0.220 176.891 176.870 0.402 0.000 1.156 139 L CA 0.502 55.479 54.840 0.228 0.000 0.866 139 L CB -0.095 42.149 42.059 0.309 0.000 0.980 139 L HN 0.360 nan 8.230 nan 0.000 0.448 140 L N -1.471 119.895 121.223 0.239 0.000 2.637 140 L HA 0.224 4.564 4.340 -0.001 0.000 0.241 140 L C 0.522 177.470 176.870 0.130 0.000 1.398 140 L CA 0.064 55.016 54.840 0.186 0.000 0.895 140 L CB 0.901 43.022 42.059 0.104 0.000 1.183 140 L HN -0.178 nan 8.230 nan 0.000 0.497 141 S N -0.806 114.981 115.700 0.144 0.000 3.009 141 S HA 0.029 4.498 4.470 -0.001 0.000 0.254 141 S C 0.635 175.305 174.600 0.117 0.000 1.004 141 S CA -0.321 57.941 58.200 0.104 0.000 1.119 141 S CB 0.163 63.413 63.200 0.084 0.000 1.075 141 S HN 0.493 nan 8.310 nan 0.000 0.618 142 D N 3.185 123.678 120.400 0.155 0.000 2.908 142 D HA -0.076 4.563 4.640 -0.001 0.000 0.219 142 D C -0.303 176.073 176.300 0.127 0.000 1.041 142 D CA 0.938 55.036 54.000 0.163 0.000 1.465 142 D CB -0.407 40.518 40.800 0.209 0.000 1.163 142 D HN 0.457 nan 8.370 nan 0.000 0.458 143 D N -0.401 120.072 120.400 0.123 0.000 2.268 143 D HA 0.202 4.841 4.640 -0.001 0.000 0.249 143 D C 0.150 176.550 176.300 0.166 0.000 1.008 143 D CA -0.362 53.722 54.000 0.141 0.000 0.939 143 D CB 1.578 42.458 40.800 0.134 0.000 1.170 143 D HN 0.029 nan 8.370 nan 0.000 0.468 144 S N 0.429 116.266 115.700 0.230 0.000 2.652 144 S HA 0.190 4.660 4.470 -0.001 0.000 0.270 144 S C 0.315 175.097 174.600 0.304 0.000 1.243 144 S CA -0.685 57.643 58.200 0.214 0.000 0.999 144 S CB 1.471 64.772 63.200 0.169 0.000 0.973 144 S HN 0.232 nan 8.310 nan 0.000 0.544 145 K N 1.293 121.802 120.400 0.182 0.000 2.248 145 K HA 0.341 4.661 4.320 -0.001 0.000 0.281 145 K C -1.524 175.181 176.600 0.174 0.000 1.054 145 K CA -0.115 56.309 56.287 0.229 0.000 0.903 145 K CB 0.275 32.868 32.500 0.156 0.000 1.077 145 K HN 0.408 nan 8.250 nan 0.000 0.474 146 F N 0.612 120.648 119.950 0.142 0.000 2.458 146 F HA 0.422 4.949 4.527 -0.001 0.000 0.330 146 F C 1.065 176.938 175.800 0.121 0.000 1.082 146 F CA -0.389 57.663 58.000 0.086 0.000 0.995 146 F CB 1.791 40.867 39.000 0.126 0.000 1.170 146 F HN 0.521 nan 8.300 nan 0.000 0.478 147 G N 1.132 109.912 108.800 -0.034 0.000 2.441 147 G HA2 0.654 4.614 3.960 -0.001 0.000 0.334 147 G HA3 0.654 4.614 3.960 -0.001 0.000 0.334 147 G C -1.987 172.788 174.900 -0.208 0.000 1.161 147 G CA -0.381 44.602 45.100 -0.196 0.000 0.935 147 G HN 0.356 nan 8.290 nan 0.000 0.488 148 F N -0.272 119.715 119.950 0.062 0.000 2.574 148 F HA 0.486 5.013 4.527 -0.001 0.000 0.313 148 F C -0.063 175.784 175.800 0.078 0.000 1.130 148 F CA -0.587 57.458 58.000 0.075 0.000 0.936 148 F CB 2.390 41.474 39.000 0.140 0.000 1.219 148 F HN 0.174 nan 8.300 nan 0.000 0.445 149 I N 4.151 124.813 120.570 0.154 0.000 2.378 149 I HA 0.509 4.679 4.170 -0.001 0.000 0.291 149 I C -1.026 175.059 176.117 -0.054 0.000 0.992 149 I CA -1.033 60.268 61.300 0.002 0.000 1.154 149 I CB 1.823 39.823 38.000 -0.000 0.000 1.315 149 I HN 0.180 nan 8.210 nan 0.000 0.448 150 V N 6.919 126.712 119.914 -0.202 0.000 2.305 150 V HA 0.366 4.486 4.120 -0.001 0.000 0.275 150 V C 0.155 176.140 176.094 -0.182 0.000 1.020 150 V CA -0.550 61.689 62.300 -0.101 0.000 0.811 150 V CB 0.947 32.748 31.823 -0.037 0.000 1.031 150 V HN 0.435 nan 8.190 nan 0.000 0.439 151 I N 3.173 123.671 120.570 -0.120 0.000 2.472 151 I HA 0.594 4.763 4.170 -0.001 0.000 0.290 151 I C -0.203 175.874 176.117 -0.066 0.000 1.016 151 I CA 0.295 61.500 61.300 -0.157 0.000 1.348 151 I CB 1.506 39.434 38.000 -0.120 0.000 1.417 151 I HN 0.563 nan 8.210 nan 0.000 0.521 152 D N 2.542 122.842 120.400 -0.166 0.000 2.736 152 D HA 0.319 4.959 4.640 -0.001 0.000 0.223 152 D C 0.977 177.220 176.300 -0.096 0.000 1.231 152 D CA -0.365 53.613 54.000 -0.035 0.000 0.818 152 D CB 2.182 42.955 40.800 -0.044 0.000 1.587 152 D HN 0.612 nan 8.370 nan 0.000 0.463 153 G N 1.395 110.283 108.800 0.146 0.000 2.550 153 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.222 153 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.222 153 G C 0.491 175.347 174.900 -0.072 0.000 1.113 153 G CA 1.421 46.631 45.100 0.184 0.000 0.748 153 G HN 0.782 nan 8.290 nan 0.000 0.585 154 S N -1.636 113.988 115.700 -0.127 0.000 2.720 154 S HA 0.619 5.089 4.470 -0.001 0.000 0.278 154 S C -0.337 174.161 174.600 -0.170 0.000 1.172 154 S CA 0.397 58.484 58.200 -0.188 0.000 1.019 154 S CB 1.638 64.781 63.200 -0.095 0.000 1.049 154 S HN 1.910 nan 8.310 nan 0.000 0.483 155 G N 1.111 109.783 108.800 -0.213 0.000 2.675 155 G HA2 0.486 4.445 3.960 -0.001 0.000 0.686 155 G HA3 0.486 4.445 3.960 -0.001 0.000 0.686 155 G C -0.400 174.352 174.900 -0.247 0.000 1.215 155 G CA -0.322 44.651 45.100 -0.210 0.000 0.777 155 G HN 2.059 nan 8.290 nan 0.000 0.638 156 A N 0.330 122.872 122.820 -0.464 0.000 2.566 156 A HA 1.062 5.382 4.320 -0.001 0.000 0.292 156 A C -0.793 176.437 177.584 -0.590 0.000 1.112 156 A CA -0.027 51.688 52.037 -0.536 0.000 0.707 156 A CB 2.190 20.785 19.000 -0.675 0.000 1.302 156 A HN 2.384 nan 8.150 nan 0.000 0.409 157 L N 0.529 121.339 121.223 -0.688 0.000 2.543 157 L HA 0.781 5.121 4.340 -0.001 0.000 0.265 157 L C -2.137 174.363 176.870 -0.617 0.000 0.945 157 L CA -0.375 54.175 54.840 -0.482 0.000 0.869 157 L CB 1.410 43.317 42.059 -0.253 0.000 1.294 157 L HN 0.642 nan 8.230 nan 0.000 0.405 158 F N 3.253 123.176 119.950 -0.045 0.000 2.469 158 F HA 0.935 5.461 4.527 -0.001 0.000 0.332 158 F C 0.789 176.548 175.800 -0.068 0.000 1.103 158 F CA -0.423 57.581 58.000 0.006 0.000 0.979 158 F CB 2.108 41.110 39.000 0.003 0.000 1.137 158 F HN 0.511 nan 8.300 nan 0.000 0.463 159 G N 0.159 109.046 108.800 0.145 0.000 2.608 159 G HA2 0.616 4.576 3.960 -0.001 0.000 0.291 159 G HA3 0.616 4.576 3.960 -0.001 0.000 0.291 159 G C -1.513 173.590 174.900 0.338 0.000 1.425 159 G CA -0.856 44.245 45.100 0.002 0.000 0.787 159 G HN 0.698 nan 8.290 nan 0.000 0.484 160 T N -1.675 113.103 114.554 0.372 0.000 2.924 160 T HA 0.749 5.098 4.350 -0.001 0.000 0.291 160 T C -0.938 174.071 174.700 0.514 0.000 1.045 160 T CA -0.891 61.510 62.100 0.501 0.000 1.015 160 T CB 2.080 71.180 68.868 0.386 0.000 1.103 160 T HN 0.956 nan 8.240 nan 0.000 0.496 161 L N 2.243 123.799 121.223 0.555 0.000 2.457 161 L HA 0.493 4.832 4.340 -0.001 0.000 0.266 161 L C -1.079 176.002 176.870 0.351 0.000 0.979 161 L CA -0.339 54.728 54.840 0.378 0.000 0.857 161 L CB 1.398 43.654 42.059 0.329 0.000 1.213 161 L HN 1.052 nan 8.230 nan 0.000 0.418 162 Q N 3.583 123.536 119.800 0.256 0.000 2.333 162 Q HA 0.513 4.853 4.340 -0.001 0.000 0.268 162 Q C 0.835 176.926 176.000 0.153 0.000 1.007 162 Q CA 0.432 56.381 55.803 0.243 0.000 0.810 162 Q CB 1.894 30.763 28.738 0.219 0.000 1.264 162 Q HN 0.942 nan 8.270 nan 0.000 0.452 163 G N 4.700 113.577 108.800 0.129 0.000 3.284 163 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.351 163 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.351 163 G C 0.657 175.587 174.900 0.049 0.000 1.232 163 G CA 0.897 46.044 45.100 0.078 0.000 1.001 163 G HN 0.686 nan 8.290 nan 0.000 0.639 164 N N 0.870 119.603 118.700 0.054 0.000 2.184 164 N HA 0.172 4.912 4.740 -0.001 0.000 0.234 164 N C -0.470 175.061 175.510 0.036 0.000 1.282 164 N CA 0.822 53.891 53.050 0.032 0.000 0.877 164 N CB 0.670 39.172 38.487 0.025 0.000 1.184 164 N HN 0.467 nan 8.380 nan 0.000 0.510 165 T N 1.647 116.240 114.554 0.066 0.000 2.929 165 T HA 0.357 4.707 4.350 -0.001 0.000 0.331 165 T C 0.123 174.887 174.700 0.107 0.000 1.120 165 T CA -0.588 61.558 62.100 0.077 0.000 0.973 165 T CB 0.367 69.290 68.868 0.091 0.000 1.036 165 T HN 0.088 nan 8.240 nan 0.000 0.502 166 R N 2.167 122.714 120.500 0.078 0.000 2.347 166 R HA 0.484 4.823 4.340 -0.001 0.000 0.304 166 R C 0.020 176.439 176.300 0.198 0.000 1.072 166 R CA -0.593 55.593 56.100 0.144 0.000 0.980 166 R CB 0.951 31.244 30.300 -0.012 0.000 0.986 166 R HN 0.587 nan 8.270 nan 0.000 0.448 167 E N 2.967 123.325 120.200 0.263 0.000 2.222 167 E HA 0.287 4.636 4.350 -0.001 0.000 0.267 167 E C -1.172 175.551 176.600 0.205 0.000 0.884 167 E CA -1.044 55.477 56.400 0.201 0.000 0.764 167 E CB 1.702 31.501 29.700 0.165 0.000 1.169 167 E HN 0.429 nan 8.360 nan 0.000 0.413 168 V N 5.713 125.721 119.914 0.156 0.000 2.370 168 V HA 0.219 4.339 4.120 -0.001 0.000 0.279 168 V C 0.893 177.037 176.094 0.084 0.000 1.029 168 V CA -0.420 61.934 62.300 0.091 0.000 0.870 168 V CB 1.082 32.964 31.823 0.098 0.000 0.984 168 V HN 0.865 nan 8.190 nan 0.000 0.451 169 L N 2.354 123.633 121.223 0.093 0.000 2.357 169 L HA 0.409 4.748 4.340 -0.001 0.000 0.211 169 L C 0.511 177.494 176.870 0.189 0.000 1.075 169 L CA 0.603 55.511 54.840 0.115 0.000 0.830 169 L CB 0.341 42.448 42.059 0.079 0.000 0.996 169 L HN 0.876 nan 8.230 nan 0.000 0.467 170 H N -0.217 118.917 119.070 0.105 0.000 3.093 170 H HA 0.344 4.900 4.556 -0.001 0.000 0.312 170 H C -1.628 173.873 175.328 0.289 0.000 1.213 170 H CA -1.180 54.964 56.048 0.160 0.000 1.366 170 H CB 1.012 30.819 29.762 0.075 0.000 1.998 170 H HN -0.012 nan 8.280 nan 0.000 0.522 171 K N 2.938 123.432 120.400 0.157 0.000 2.600 171 K HA 0.439 4.759 4.320 -0.001 0.000 0.262 171 K C -1.929 174.764 176.600 0.154 0.000 0.935 171 K CA -0.944 55.454 56.287 0.186 0.000 0.866 171 K CB 1.251 33.758 32.500 0.012 0.000 1.354 171 K HN 0.247 nan 8.250 nan 0.000 0.419 172 F N -1.501 118.518 119.950 0.114 0.000 2.593 172 F HA 0.793 5.319 4.527 -0.001 0.000 0.320 172 F C -0.572 175.280 175.800 0.088 0.000 1.060 172 F CA -1.073 56.972 58.000 0.075 0.000 0.940 172 F CB 2.159 41.227 39.000 0.114 0.000 1.268 172 F HN 0.487 nan 8.300 nan 0.000 0.475 173 T N 2.022 116.661 114.554 0.141 0.000 2.841 173 T HA 0.682 5.032 4.350 -0.001 0.000 0.283 173 T C -0.922 173.846 174.700 0.115 0.000 1.000 173 T CA -0.488 61.636 62.100 0.040 0.000 0.977 173 T CB 1.062 69.933 68.868 0.005 0.000 0.979 173 T HN 0.981 nan 8.240 nan 0.000 0.446 174 V N 1.817 121.760 119.914 0.049 0.000 3.093 174 V HA 0.764 4.884 4.120 -0.001 0.000 0.320 174 V C -0.520 175.563 176.094 -0.019 0.000 1.093 174 V CA -0.767 61.560 62.300 0.046 0.000 1.016 174 V CB 1.986 33.809 31.823 0.001 0.000 1.096 174 V HN 0.770 nan 8.190 nan 0.000 0.452 175 D N 1.682 122.080 120.400 -0.003 0.000 2.613 175 D HA 0.376 5.015 4.640 -0.001 0.000 0.312 175 D C -0.164 176.127 176.300 -0.015 0.000 1.202 175 D CA -0.260 53.733 54.000 -0.013 0.000 0.825 175 D CB 0.182 40.983 40.800 0.003 0.000 1.113 175 D HN 0.644 nan 8.370 nan 0.000 0.502 176 L N 1.538 122.740 121.223 -0.035 0.000 2.678 176 L HA 0.202 4.542 4.340 -0.001 0.000 0.276 176 L C -1.572 175.292 176.870 -0.010 0.000 1.142 176 L CA -1.292 53.537 54.840 -0.017 0.000 0.961 176 L CB -0.420 41.627 42.059 -0.019 0.000 1.291 176 L HN -0.056 nan 8.230 nan 0.000 0.476 177 P HA -0.172 nan 4.420 nan 0.000 0.100 177 P C 0.183 177.433 177.300 -0.084 0.000 0.856 177 P CA 0.878 63.958 63.100 -0.033 0.000 1.048 177 P CB -0.250 31.441 31.700 -0.016 0.000 1.594 178 K N 0.050 120.396 120.400 -0.090 0.000 2.432 178 K HA -0.042 4.277 4.320 -0.001 0.000 0.196 178 K C 1.054 177.444 176.600 -0.350 0.000 1.038 178 K CA 0.368 56.566 56.287 -0.148 0.000 0.986 178 K CB 0.151 32.634 32.500 -0.028 0.000 0.782 178 K HN 0.182 nan 8.250 nan 0.000 0.485 179 K N 1.856 122.116 120.400 -0.234 0.000 2.276 179 K HA 0.089 4.408 4.320 -0.001 0.000 0.283 179 K C -0.868 175.592 176.600 -0.234 0.000 1.044 179 K CA 0.083 56.271 56.287 -0.165 0.000 0.944 179 K CB 0.490 32.958 32.500 -0.054 0.000 1.012 179 K HN 0.100 nan 8.250 nan 0.000 0.472 180 H N 0.263 119.345 119.070 0.020 0.000 2.994 180 H HA 0.526 5.082 4.556 -0.001 0.000 0.276 180 H C 0.612 175.949 175.328 0.015 0.000 1.575 180 H CA -0.249 55.810 56.048 0.018 0.000 1.583 180 H CB 1.026 30.784 29.762 -0.006 0.000 1.735 180 H HN 0.769 nan 8.280 nan 0.000 0.901 181 G N -1.169 107.736 108.800 0.175 0.000 3.209 181 G HA2 0.504 4.463 3.960 -0.001 0.000 0.236 181 G HA3 0.504 4.463 3.960 -0.001 0.000 0.236 181 G C -0.301 174.634 174.900 0.057 0.000 1.329 181 G CA -0.716 44.437 45.100 0.088 0.000 1.015 181 G HN 0.516 nan 8.290 nan 0.000 0.571 182 R N -1.577 118.945 120.500 0.037 0.000 2.471 182 R HA 0.288 4.628 4.340 -0.001 0.000 0.367 182 R C 0.384 176.694 176.300 0.016 0.000 0.799 182 R CA 0.543 56.656 56.100 0.020 0.000 1.055 182 R CB 1.128 31.439 30.300 0.018 0.000 1.704 182 R HN 0.998 nan 8.270 nan 0.000 0.531 183 G N -0.785 108.027 108.800 0.020 0.000 3.298 183 G HA2 0.073 4.033 3.960 -0.001 0.000 0.226 183 G HA3 0.073 4.033 3.960 -0.001 0.000 0.226 183 G C 0.210 175.122 174.900 0.020 0.000 1.138 183 G CA 0.011 45.120 45.100 0.016 0.000 1.136 183 G HN 0.339 nan 8.290 nan 0.000 0.618 184 G N -0.252 108.564 108.800 0.026 0.000 3.355 184 G HA2 0.335 4.294 3.960 -0.001 0.000 0.198 184 G HA3 0.335 4.294 3.960 -0.001 0.000 0.198 184 G C 0.540 175.461 174.900 0.036 0.000 1.540 184 G CA 0.826 45.943 45.100 0.028 0.000 0.796 184 G HN 0.944 nan 8.290 nan 0.000 0.900 185 Q N 0.993 120.821 119.800 0.046 0.000 2.368 185 Q HA 0.704 5.043 4.340 -0.001 0.000 0.237 185 Q C -0.334 175.706 176.000 0.066 0.000 0.987 185 Q CA -0.109 55.731 55.803 0.062 0.000 0.896 185 Q CB 1.469 30.256 28.738 0.083 0.000 1.241 185 Q HN 0.073 nan 8.270 nan 0.000 0.485 186 S N -0.170 115.578 115.700 0.079 0.000 2.593 186 S HA 0.591 5.061 4.470 -0.001 0.000 0.297 186 S C 0.403 175.079 174.600 0.125 0.000 1.112 186 S CA -0.172 58.078 58.200 0.082 0.000 1.043 186 S CB 1.203 64.445 63.200 0.071 0.000 1.054 186 S HN 0.777 nan 8.310 nan 0.000 0.516 187 A N 3.021 125.910 122.820 0.116 0.000 2.119 187 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 187 A C 1.761 179.478 177.584 0.221 0.000 1.153 187 A CA 0.872 53.014 52.037 0.175 0.000 0.692 187 A CB -0.539 18.523 19.000 0.103 0.000 0.799 187 A HN 0.762 nan 8.150 nan 0.000 0.458 188 L N -0.438 120.867 121.223 0.137 0.000 2.109 188 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 188 L C 2.342 179.268 176.870 0.094 0.000 1.086 188 L CA 1.758 56.659 54.840 0.102 0.000 0.760 188 L CB -0.450 41.649 42.059 0.066 0.000 0.910 188 L HN 0.373 nan 8.230 nan 0.000 0.437 189 R N -0.651 119.914 120.500 0.109 0.000 2.081 189 R HA -0.230 4.110 4.340 -0.001 0.000 0.235 189 R C 2.274 178.651 176.300 0.129 0.000 1.131 189 R CA 1.840 57.998 56.100 0.098 0.000 0.960 189 R CB -0.856 29.500 30.300 0.095 0.000 0.856 189 R HN 0.455 nan 8.270 nan 0.000 0.436 190 F N 1.183 121.165 119.950 0.054 0.000 2.008 190 F HA -0.308 4.219 4.527 -0.001 0.000 0.297 190 F C 2.174 178.003 175.800 0.048 0.000 1.156 190 F CA 2.161 60.199 58.000 0.063 0.000 1.191 190 F CB -1.113 37.946 39.000 0.098 0.000 0.955 190 F HN 0.088 nan 8.300 nan 0.000 0.497 191 A N 1.082 123.645 122.820 -0.428 0.000 1.841 191 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 191 A C 2.399 179.840 177.584 -0.237 0.000 1.199 191 A CA 1.811 53.525 52.037 -0.539 0.000 0.621 191 A CB -1.070 17.770 19.000 -0.267 0.000 0.835 191 A HN 0.484 nan 8.150 nan 0.000 0.445 192 R N -0.710 119.732 120.500 -0.096 0.000 2.196 192 R HA -0.225 4.115 4.340 -0.001 0.000 0.244 192 R C 2.106 178.377 176.300 -0.049 0.000 1.121 192 R CA 2.374 58.446 56.100 -0.046 0.000 0.930 192 R CB -1.195 29.100 30.300 -0.008 0.000 0.890 192 R HN 0.617 nan 8.270 nan 0.000 0.435 193 L N -0.412 120.782 121.223 -0.047 0.000 2.249 193 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 193 L C 2.631 179.470 176.870 -0.051 0.000 1.090 193 L CA 0.722 55.545 54.840 -0.029 0.000 0.802 193 L CB -0.121 41.934 42.059 -0.007 0.000 0.947 193 L HN 0.067 nan 8.230 nan 0.000 0.453 194 R N -0.350 120.075 120.500 -0.125 0.000 2.062 194 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 194 R C 2.071 178.287 176.300 -0.141 0.000 1.136 194 R CA 1.530 57.532 56.100 -0.163 0.000 0.948 194 R CB -0.237 29.842 30.300 -0.367 0.000 0.845 194 R HN 0.158 nan 8.270 nan 0.000 0.430 195 M N 0.600 120.076 119.600 -0.207 0.000 2.706 195 M HA -0.099 4.381 4.480 -0.001 0.000 0.251 195 M C 1.168 177.487 176.300 0.031 0.000 1.070 195 M CA 1.318 56.554 55.300 -0.107 0.000 1.073 195 M CB -0.296 32.227 32.600 -0.129 0.000 1.449 195 M HN 0.338 nan 8.290 nan 0.000 0.531 196 E N -0.866 119.360 120.200 0.044 0.000 2.391 196 E HA -0.018 4.332 4.350 -0.001 0.000 0.206 196 E C 1.800 178.476 176.600 0.126 0.000 0.851 196 E CA -0.105 56.358 56.400 0.105 0.000 1.059 196 E CB 0.583 30.310 29.700 0.046 0.000 1.065 196 E HN 0.097 nan 8.360 nan 0.000 0.512 197 K N 1.148 121.600 120.400 0.086 0.000 2.001 197 K HA -0.202 4.117 4.320 -0.001 0.000 0.214 197 K C 2.222 178.938 176.600 0.194 0.000 1.050 197 K CA 1.439 57.792 56.287 0.110 0.000 0.934 197 K CB -0.313 32.221 32.500 0.057 0.000 0.718 197 K HN 0.071 nan 8.250 nan 0.000 0.443 198 R N -0.102 120.506 120.500 0.180 0.000 2.083 198 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 198 R C 2.440 178.966 176.300 0.375 0.000 1.137 198 R CA 1.596 57.867 56.100 0.285 0.000 0.951 198 R CB -0.302 30.129 30.300 0.219 0.000 0.851 198 R HN 0.296 nan 8.270 nan 0.000 0.434 199 H N 0.556 119.730 119.070 0.173 0.000 2.270 199 H HA -0.054 4.501 4.556 -0.001 0.000 0.299 199 H C 1.524 176.940 175.328 0.145 0.000 1.077 199 H CA 1.994 58.129 56.048 0.146 0.000 1.294 199 H CB -0.423 29.390 29.762 0.085 0.000 1.371 199 H HN 0.183 nan 8.280 nan 0.000 0.491 200 N N -0.377 118.473 118.700 0.251 0.000 2.519 200 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 200 N C 1.461 177.090 175.510 0.199 0.000 1.062 200 N CA 0.810 53.944 53.050 0.141 0.000 0.910 200 N CB -0.232 38.310 38.487 0.093 0.000 0.958 200 N HN 0.477 nan 8.380 nan 0.000 0.445 201 Y N -0.519 119.868 120.300 0.146 0.000 2.301 201 Y HA 0.050 4.600 4.550 -0.001 0.000 0.295 201 Y C 1.850 177.840 175.900 0.151 0.000 1.126 201 Y CA 0.588 58.776 58.100 0.146 0.000 1.154 201 Y CB -0.155 38.378 38.460 0.122 0.000 1.075 201 Y HN -0.149 nan 8.280 nan 0.000 0.534 202 V N 2.267 122.216 119.914 0.059 0.000 2.469 202 V HA -0.311 3.808 4.120 -0.001 0.000 0.251 202 V C 2.514 178.603 176.094 -0.008 0.000 1.064 202 V CA 2.224 64.501 62.300 -0.038 0.000 1.066 202 V CB -0.920 30.995 31.823 0.154 0.000 0.667 202 V HN 0.430 nan 8.190 nan 0.000 0.461 203 R N 0.670 121.213 120.500 0.070 0.000 2.091 203 R HA -0.233 4.107 4.340 -0.001 0.000 0.238 203 R C 2.392 178.689 176.300 -0.005 0.000 1.136 203 R CA 2.099 58.230 56.100 0.051 0.000 0.959 203 R CB -0.273 30.054 30.300 0.045 0.000 0.856 203 R HN 0.431 nan 8.270 nan 0.000 0.437 204 K N 0.143 120.517 120.400 -0.043 0.000 2.296 204 K HA -0.025 4.295 4.320 -0.001 0.000 0.200 204 K C 1.854 178.446 176.600 -0.013 0.000 1.048 204 K CA 0.749 56.983 56.287 -0.087 0.000 0.966 204 K CB 0.284 32.678 32.500 -0.176 0.000 0.754 204 K HN 0.101 nan 8.250 nan 0.000 0.466 205 V N 1.122 121.035 119.914 -0.003 0.000 2.307 205 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 205 V C 2.370 178.518 176.094 0.089 0.000 1.045 205 V CA 2.010 64.385 62.300 0.125 0.000 1.024 205 V CB -0.526 31.216 31.823 -0.135 0.000 0.651 205 V HN 0.384 nan 8.190 nan 0.000 0.449 206 A N -0.156 122.671 122.820 0.011 0.000 1.933 206 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 206 A C 2.149 179.785 177.584 0.088 0.000 1.175 206 A CA 2.068 54.157 52.037 0.086 0.000 0.628 206 A CB -0.486 18.625 19.000 0.185 0.000 0.814 206 A HN 0.614 nan 8.150 nan 0.000 0.444 207 E N -0.020 120.185 120.200 0.009 0.000 2.012 207 E HA -0.163 4.186 4.350 -0.001 0.000 0.197 207 E C 1.770 178.277 176.600 -0.155 0.000 1.007 207 E CA 2.264 58.629 56.400 -0.059 0.000 0.816 207 E CB -0.516 29.131 29.700 -0.089 0.000 0.762 207 E HN 0.475 nan 8.360 nan 0.000 0.451 208 T N 0.086 114.488 114.554 -0.253 0.000 3.163 208 T HA 0.143 4.493 4.350 -0.001 0.000 0.260 208 T C 1.435 175.712 174.700 -0.704 0.000 1.156 208 T CA 0.594 62.349 62.100 -0.575 0.000 1.072 208 T CB -0.010 68.401 68.868 -0.760 0.000 0.937 208 T HN 0.323 nan 8.240 nan 0.000 0.528 209 A N 0.998 123.660 122.820 -0.263 0.000 1.878 209 A HA 0.150 4.470 4.320 -0.001 0.000 0.213 209 A C 2.390 180.007 177.584 0.055 0.000 1.192 209 A CA 0.519 52.563 52.037 0.011 0.000 0.619 209 A CB -0.654 18.509 19.000 0.271 0.000 0.837 209 A HN 0.342 nan 8.150 nan 0.000 0.446 210 V N -0.044 119.901 119.914 0.051 0.000 2.626 210 V HA -0.225 3.894 4.120 -0.001 0.000 0.252 210 V C 2.586 178.643 176.094 -0.062 0.000 1.067 210 V CA 2.124 64.450 62.300 0.042 0.000 1.081 210 V CB -0.656 31.192 31.823 0.041 0.000 0.686 210 V HN 0.576 nan 8.190 nan 0.000 0.468 211 Q N -0.852 118.844 119.800 -0.174 0.000 2.172 211 Q HA 0.018 4.358 4.340 -0.001 0.000 0.200 211 Q C 1.823 177.649 176.000 -0.290 0.000 0.964 211 Q CA 1.140 56.805 55.803 -0.230 0.000 0.855 211 Q CB 0.055 28.607 28.738 -0.309 0.000 0.918 211 Q HN 0.368 nan 8.270 nan 0.000 0.444 212 L N -1.531 119.427 121.223 -0.442 0.000 2.616 212 L HA 0.214 4.554 4.340 -0.001 0.000 0.229 212 L C 0.544 177.015 176.870 -0.665 0.000 1.110 212 L CA 0.857 55.313 54.840 -0.640 0.000 0.884 212 L CB -0.045 41.426 42.059 -0.980 0.000 1.115 212 L HN 0.285 nan 8.230 nan 0.000 0.481 213 F N -1.204 118.721 119.950 -0.041 0.000 2.658 213 F HA 0.259 4.786 4.527 -0.000 0.000 0.293 213 F C 1.069 176.863 175.800 -0.009 0.000 0.986 213 F CA -0.274 57.724 58.000 -0.003 0.000 1.182 213 F CB 1.351 40.369 39.000 0.031 0.000 0.965 213 F HN -0.260 nan 8.300 nan 0.000 0.659 214 I N 1.481 122.146 120.570 0.158 0.000 2.306 214 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 214 I C -0.921 175.210 176.117 0.023 0.000 1.036 214 I CA 0.051 61.396 61.300 0.075 0.000 1.221 214 I CB 0.380 38.413 38.000 0.055 0.000 1.385 214 I HN -0.089 nan 8.210 nan 0.000 0.472 215 S N 5.429 121.139 115.700 0.017 0.000 2.707 215 S HA 0.686 5.156 4.470 -0.001 0.000 0.312 215 S C 0.021 174.621 174.600 0.000 0.000 1.116 215 S CA -0.141 58.057 58.200 -0.004 0.000 1.078 215 S CB 1.420 64.615 63.200 -0.010 0.000 0.997 215 S HN 1.123 nan 8.310 nan 0.000 0.477 216 G N 3.328 112.124 108.800 -0.006 0.000 2.689 216 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.273 216 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.273 216 G C -0.097 174.802 174.900 -0.002 0.000 1.062 216 G CA -0.155 44.942 45.100 -0.004 0.000 1.279 216 G HN 0.762 nan 8.290 nan 0.000 0.547 217 D N -1.596 118.801 120.400 -0.005 0.000 2.394 217 D HA -0.183 4.457 4.640 -0.001 0.000 0.169 217 D C 0.867 177.164 176.300 -0.005 0.000 1.214 217 D CA 2.508 56.505 54.000 -0.006 0.000 1.131 217 D CB -0.822 39.975 40.800 -0.005 0.000 1.157 217 D HN 0.988 nan 8.370 nan 0.000 0.455 218 K N -1.081 119.319 120.400 -0.000 0.000 2.533 218 K HA 0.612 4.932 4.320 -0.001 0.000 0.284 218 K C -1.348 175.258 176.600 0.010 0.000 1.025 218 K CA -0.585 55.701 56.287 -0.000 0.000 0.900 218 K CB 2.329 34.827 32.500 -0.002 0.000 1.519 218 K HN -0.039 nan 8.250 nan 0.000 0.432 219 V N 1.334 121.253 119.914 0.008 0.000 2.546 219 V HA 0.368 4.488 4.120 -0.001 0.000 0.284 219 V C 0.248 176.358 176.094 0.028 0.000 1.050 219 V CA -0.324 61.992 62.300 0.026 0.000 0.981 219 V CB 1.168 32.993 31.823 0.003 0.000 0.990 219 V HN 0.875 nan 8.190 nan 0.000 0.474 220 N N 3.042 121.781 118.700 0.066 0.000 2.236 220 N HA 0.087 4.826 4.740 -0.001 0.000 0.196 220 N C 0.323 175.874 175.510 0.069 0.000 1.114 220 N CA 0.447 53.535 53.050 0.062 0.000 0.859 220 N CB 0.190 38.719 38.487 0.071 0.000 0.982 220 N HN 0.699 nan 8.380 nan 0.000 0.493 221 V N -3.338 116.610 119.914 0.056 0.000 4.735 221 V HA 0.902 5.022 4.120 -0.001 0.000 0.274 221 V C 0.712 176.714 176.094 -0.153 0.000 1.331 221 V CA -0.314 61.964 62.300 -0.037 0.000 0.760 221 V CB 0.365 32.122 31.823 -0.110 0.000 1.280 221 V HN 0.109 nan 8.190 nan 0.000 0.416 222 A N -2.073 120.556 122.820 -0.318 0.000 2.353 222 A HA 0.632 4.951 4.320 -0.001 0.000 0.211 222 A C 0.641 177.884 177.584 -0.568 0.000 2.295 222 A CA 0.609 52.424 52.037 -0.370 0.000 1.379 222 A CB -0.597 18.197 19.000 -0.344 0.000 0.809 222 A HN 1.555 nan 8.150 nan 0.000 0.491 223 G N -0.800 107.649 108.800 -0.584 0.000 2.508 223 G HA2 0.478 4.437 3.960 -0.001 0.000 0.167 223 G HA3 0.478 4.437 3.960 -0.001 0.000 0.167 223 G C 0.066 174.794 174.900 -0.286 0.000 1.534 223 G CA 0.189 44.978 45.100 -0.518 0.000 0.707 223 G HN 0.843 nan 8.290 nan 0.000 0.717 224 L N 0.527 121.534 121.223 -0.360 0.000 2.975 224 L HA -0.102 4.237 4.340 -0.001 0.000 0.628 224 L C -0.509 176.191 176.870 -0.283 0.000 1.006 224 L CA -0.027 54.596 54.840 -0.362 0.000 1.321 224 L CB -1.850 40.065 42.059 -0.240 0.000 1.705 224 L HN 0.191 nan 8.230 nan 0.000 0.822 225 V N 5.708 125.337 119.914 -0.476 0.000 2.435 225 V HA 0.501 4.620 4.120 -0.001 0.000 0.290 225 V C 0.600 176.613 176.094 -0.136 0.000 1.030 225 V CA -0.639 61.467 62.300 -0.324 0.000 0.881 225 V CB 1.995 33.507 31.823 -0.518 0.000 0.983 225 V HN 0.450 nan 8.190 nan 0.000 0.445 226 L N 4.540 125.755 121.223 -0.013 0.000 2.296 226 L HA 0.894 5.234 4.340 -0.001 0.000 0.286 226 L C 0.110 177.026 176.870 0.078 0.000 1.023 226 L CA -0.437 54.421 54.840 0.031 0.000 0.812 226 L CB 1.505 43.581 42.059 0.028 0.000 1.223 226 L HN 0.702 nan 8.230 nan 0.000 0.421 227 A N 2.298 125.177 122.820 0.099 0.000 2.393 227 A HA 0.984 5.304 4.320 -0.001 0.000 0.306 227 A C -0.236 177.403 177.584 0.093 0.000 1.050 227 A CA -0.279 51.826 52.037 0.113 0.000 0.724 227 A CB 1.911 21.011 19.000 0.167 0.000 1.248 227 A HN 0.826 nan 8.150 nan 0.000 0.424 228 G N 0.227 109.091 108.800 0.105 0.000 2.519 228 G HA2 0.605 4.565 3.960 -0.001 0.000 0.292 228 G HA3 0.605 4.565 3.960 -0.001 0.000 0.292 228 G C -0.209 174.789 174.900 0.163 0.000 1.507 228 G CA 0.154 45.340 45.100 0.143 0.000 0.806 228 G HN 1.579 nan 8.290 nan 0.000 0.523 229 S N 0.086 115.916 115.700 0.217 0.000 2.658 229 S HA 0.503 4.973 4.470 -0.001 0.000 0.249 229 S C 1.168 175.834 174.600 0.110 0.000 1.363 229 S CA 0.328 58.631 58.200 0.173 0.000 0.964 229 S CB 0.321 63.654 63.200 0.222 0.000 0.973 229 S HN 2.220 nan 8.310 nan 0.000 0.588 230 A N 0.549 123.379 122.820 0.018 0.000 2.573 230 A HA 0.319 4.638 4.320 -0.001 0.000 0.250 230 A C 0.635 178.120 177.584 -0.165 0.000 1.049 230 A CA 0.434 52.439 52.037 -0.053 0.000 0.767 230 A CB -1.306 17.657 19.000 -0.062 0.000 0.965 230 A HN 0.921 nan 8.150 nan 0.000 0.514 231 D N 0.240 120.582 120.400 -0.096 0.000 2.911 231 D HA -0.199 4.441 4.640 -0.001 0.000 0.199 231 D C 0.197 176.440 176.300 -0.096 0.000 1.041 231 D CA 1.837 55.762 54.000 -0.125 0.000 1.013 231 D CB -1.707 38.974 40.800 -0.199 0.000 1.093 231 D HN 0.520 nan 8.370 nan 0.000 0.431 232 F N 0.612 120.585 119.950 0.038 0.000 2.710 232 F HA 0.128 4.655 4.527 -0.001 0.000 0.298 232 F C 2.116 177.931 175.800 0.024 0.000 1.137 232 F CA 1.014 59.042 58.000 0.046 0.000 1.444 232 F CB 0.076 39.117 39.000 0.067 0.000 1.111 232 F HN 0.176 nan 8.300 nan 0.000 0.580 233 K N -2.084 118.426 120.400 0.184 0.000 2.287 233 K HA 0.124 4.444 4.320 -0.001 0.000 0.199 233 K C 1.558 178.221 176.600 0.105 0.000 1.061 233 K CA 0.902 57.259 56.287 0.116 0.000 0.976 233 K CB -0.782 31.773 32.500 0.091 0.000 0.898 233 K HN -0.122 nan 8.250 nan 0.000 0.492 234 T N 1.685 116.290 114.554 0.085 0.000 3.098 234 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 234 T C 1.402 176.146 174.700 0.074 0.000 1.145 234 T CA 1.373 63.515 62.100 0.070 0.000 1.092 234 T CB -0.040 68.852 68.868 0.039 0.000 0.908 234 T HN 0.387 nan 8.240 nan 0.000 0.526 235 E N -0.253 120.004 120.200 0.095 0.000 2.251 235 E HA 0.120 4.469 4.350 -0.001 0.000 0.194 235 E C 1.811 178.490 176.600 0.131 0.000 0.964 235 E CA 0.091 56.551 56.400 0.101 0.000 0.868 235 E CB 0.087 29.864 29.700 0.129 0.000 0.828 235 E HN 0.292 nan 8.360 nan 0.000 0.481 236 L N -0.304 120.997 121.223 0.130 0.000 2.200 236 L HA 0.135 4.475 4.340 -0.001 0.000 0.200 236 L C 2.203 179.225 176.870 0.254 0.000 1.072 236 L CA 1.341 56.229 54.840 0.080 0.000 0.787 236 L CB -0.611 41.375 42.059 -0.122 0.000 0.957 236 L HN 0.024 nan 8.230 nan 0.000 0.459 237 S N -0.374 115.477 115.700 0.251 0.000 2.359 237 S HA -0.278 4.192 4.470 -0.001 0.000 0.223 237 S C 1.439 176.205 174.600 0.278 0.000 1.039 237 S CA 1.536 59.959 58.200 0.372 0.000 1.042 237 S CB -0.357 62.971 63.200 0.215 0.000 0.915 237 S HN 0.594 nan 8.310 nan 0.000 0.439 238 Q N 1.597 121.503 119.800 0.176 0.000 3.150 238 Q HA 0.363 4.702 4.340 -0.001 0.000 0.297 238 Q C -0.822 175.254 176.000 0.128 0.000 1.382 238 Q CA -0.232 55.643 55.803 0.119 0.000 1.059 238 Q CB 0.079 28.863 28.738 0.076 0.000 1.559 238 Q HN 0.342 nan 8.270 nan 0.000 0.548 239 S N 0.829 116.631 115.700 0.170 0.000 2.547 239 S HA 0.306 4.776 4.470 -0.001 0.000 0.281 239 S C -0.264 174.421 174.600 0.141 0.000 1.118 239 S CA -0.839 57.460 58.200 0.165 0.000 0.947 239 S CB 1.431 64.755 63.200 0.207 0.000 1.053 239 S HN 0.334 nan 8.310 nan 0.000 0.482 240 D N 2.575 123.044 120.400 0.116 0.000 2.368 240 D HA 0.159 4.799 4.640 -0.001 0.000 0.250 240 D C 0.769 177.121 176.300 0.086 0.000 1.142 240 D CA 0.860 54.910 54.000 0.083 0.000 0.925 240 D CB -0.113 40.730 40.800 0.072 0.000 0.896 240 D HN 0.626 nan 8.370 nan 0.000 0.525 241 M N -1.302 118.374 119.600 0.126 0.000 2.251 241 M HA 0.173 4.653 4.480 -0.001 0.000 0.308 241 M C -0.332 176.074 176.300 0.176 0.000 0.967 241 M CA -0.195 55.178 55.300 0.123 0.000 1.103 241 M CB 1.284 33.958 32.600 0.123 0.000 1.815 241 M HN -0.082 nan 8.290 nan 0.000 0.623 242 F N 2.887 122.864 119.950 0.046 0.000 2.310 242 F HA 0.355 4.882 4.527 -0.001 0.000 0.365 242 F C -0.343 175.479 175.800 0.036 0.000 1.080 242 F CA -0.881 57.146 58.000 0.045 0.000 1.187 242 F CB -0.071 38.966 39.000 0.060 0.000 1.465 242 F HN 0.173 nan 8.300 nan 0.000 0.496 243 D N 2.269 122.489 120.400 -0.301 0.000 3.543 243 D HA 0.394 5.033 4.640 -0.001 0.000 0.249 243 D C -0.438 175.679 176.300 -0.305 0.000 1.444 243 D CA -0.236 53.534 54.000 -0.385 0.000 1.032 243 D CB 0.671 41.362 40.800 -0.182 0.000 1.283 243 D HN 0.366 nan 8.370 nan 0.000 0.639 244 Q N -1.027 118.666 119.800 -0.179 0.000 0.850 244 Q HA -0.229 4.110 4.340 -0.001 0.000 0.309 244 Q C 1.021 176.939 176.000 -0.138 0.000 1.059 244 Q CA 1.301 57.031 55.803 -0.122 0.000 0.524 244 Q CB -0.852 27.836 28.738 -0.083 0.000 5.020 244 Q HN 0.399 nan 8.270 nan 0.000 0.398 245 R N 0.278 120.721 120.500 -0.095 0.000 2.105 245 R HA -0.077 4.263 4.340 -0.001 0.000 0.239 245 R C 2.096 178.330 176.300 -0.109 0.000 1.135 245 R CA 2.155 58.206 56.100 -0.082 0.000 0.967 245 R CB -0.589 29.681 30.300 -0.050 0.000 0.861 245 R HN 0.442 nan 8.270 nan 0.000 0.442 246 L N 0.423 121.567 121.223 -0.131 0.000 2.042 246 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 246 L C 2.736 179.483 176.870 -0.204 0.000 1.076 246 L CA 1.598 56.367 54.840 -0.119 0.000 0.749 246 L CB -0.593 41.448 42.059 -0.030 0.000 0.893 246 L HN 0.328 nan 8.230 nan 0.000 0.432 247 Q N -0.104 119.462 119.800 -0.391 0.000 2.226 247 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 247 Q C 1.536 177.452 176.000 -0.140 0.000 0.975 247 Q CA 1.455 57.048 55.803 -0.350 0.000 0.866 247 Q CB 0.161 28.675 28.738 -0.373 0.000 0.915 247 Q HN 0.410 nan 8.270 nan 0.000 0.440 248 S N -0.025 115.603 115.700 -0.120 0.000 2.614 248 S HA 0.170 4.639 4.470 -0.001 0.000 0.230 248 S C 0.402 174.965 174.600 -0.061 0.000 0.952 248 S CA -0.220 57.937 58.200 -0.072 0.000 0.949 248 S CB 0.407 63.567 63.200 -0.066 0.000 0.786 248 S HN 0.195 nan 8.310 nan 0.000 0.478 249 K N 0.939 121.299 120.400 -0.067 0.000 2.438 249 K HA 0.256 4.576 4.320 -0.001 0.000 0.206 249 K C -0.149 176.408 176.600 -0.070 0.000 1.081 249 K CA 0.091 56.333 56.287 -0.076 0.000 1.053 249 K CB 0.902 33.342 32.500 -0.100 0.000 0.908 249 K HN 0.149 nan 8.250 nan 0.000 0.556 250 V N 2.684 122.578 119.914 -0.033 0.000 2.508 250 V HA 0.030 4.150 4.120 -0.001 0.000 0.281 250 V C 1.283 177.372 176.094 -0.008 0.000 1.041 250 V CA -0.015 62.275 62.300 -0.017 0.000 1.016 250 V CB 1.039 32.886 31.823 0.039 0.000 0.984 250 V HN 0.019 nan 8.190 nan 0.000 0.478 251 L N 3.690 124.907 121.223 -0.010 0.000 2.362 251 L HA 0.387 4.726 4.340 -0.001 0.000 0.204 251 L C 0.804 177.695 176.870 0.036 0.000 1.060 251 L CA 1.285 56.142 54.840 0.027 0.000 0.827 251 L CB -0.251 41.852 42.059 0.074 0.000 1.027 251 L HN 0.679 nan 8.230 nan 0.000 0.474 252 K N -0.943 119.472 120.400 0.024 0.000 2.512 252 K HA 0.563 4.882 4.320 -0.001 0.000 0.263 252 K C -1.533 175.088 176.600 0.035 0.000 0.966 252 K CA -0.635 55.674 56.287 0.037 0.000 0.851 252 K CB 1.780 34.312 32.500 0.052 0.000 1.395 252 K HN -0.124 nan 8.250 nan 0.000 0.440 253 L N 1.410 122.660 121.223 0.046 0.000 2.331 253 L HA 0.687 5.027 4.340 -0.001 0.000 0.268 253 L C -0.896 176.012 176.870 0.064 0.000 1.015 253 L CA -1.230 53.643 54.840 0.055 0.000 0.807 253 L CB 2.068 44.158 42.059 0.052 0.000 1.293 253 L HN 0.299 nan 8.230 nan 0.000 0.451 254 V N -0.089 119.869 119.914 0.072 0.000 2.655 254 V HA 0.242 4.362 4.120 -0.001 0.000 0.301 254 V C -1.441 174.686 176.094 0.055 0.000 1.082 254 V CA -0.867 61.474 62.300 0.068 0.000 0.899 254 V CB 1.858 33.741 31.823 0.100 0.000 1.014 254 V HN 0.564 nan 8.190 nan 0.000 0.429 255 D N 5.279 125.699 120.400 0.033 0.000 2.295 255 D HA 0.568 5.208 4.640 -0.001 0.000 0.248 255 D C -0.094 176.207 176.300 0.002 0.000 1.154 255 D CA 0.251 54.266 54.000 0.026 0.000 0.857 255 D CB 1.469 42.278 40.800 0.014 0.000 1.117 255 D HN 0.629 nan 8.370 nan 0.000 0.468 256 I N -1.670 118.909 120.570 0.015 0.000 2.646 256 I HA 0.401 4.571 4.170 -0.001 0.000 0.299 256 I C 0.666 176.786 176.117 0.006 0.000 1.036 256 I CA -0.813 60.469 61.300 -0.030 0.000 1.074 256 I CB 2.198 40.200 38.000 0.003 0.000 1.258 256 I HN -0.081 nan 8.210 nan 0.000 0.430 257 S N 1.877 117.550 115.700 -0.044 0.000 2.503 257 S HA 0.186 4.656 4.470 -0.001 0.000 0.217 257 S C 0.973 175.716 174.600 0.239 0.000 0.999 257 S CA 0.142 58.385 58.200 0.072 0.000 0.914 257 S CB -0.159 63.074 63.200 0.055 0.000 0.782 257 S HN 0.645 nan 8.310 nan 0.000 0.520 258 Y N 1.501 121.823 120.300 0.037 0.000 3.204 258 Y HA 0.433 4.983 4.550 -0.000 0.000 0.213 258 Y C 1.517 177.434 175.900 0.029 0.000 0.893 258 Y CA 0.016 58.133 58.100 0.029 0.000 0.952 258 Y CB -0.354 38.121 38.460 0.026 0.000 1.106 258 Y HN 0.376 nan 8.280 nan 0.000 0.467 259 G N -1.255 107.690 108.800 0.240 0.000 2.375 259 G HA2 0.353 4.313 3.960 -0.001 0.000 0.663 259 G HA3 0.353 4.313 3.960 -0.001 0.000 0.663 259 G C -0.338 174.603 174.900 0.069 0.000 1.391 259 G CA -0.566 44.599 45.100 0.109 0.000 0.949 259 G HN 1.191 nan 8.290 nan 0.000 0.646 260 G N -0.086 108.727 108.800 0.020 0.000 2.641 260 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.254 260 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.254 260 G C 0.890 175.848 174.900 0.095 0.000 1.315 260 G CA 0.967 46.074 45.100 0.012 0.000 0.907 260 G HN 1.528 nan 8.290 nan 0.000 0.572 261 E N 0.005 120.264 120.200 0.098 0.000 2.331 261 E HA -0.151 4.199 4.350 -0.001 0.000 0.199 261 E C 2.253 178.926 176.600 0.122 0.000 1.008 261 E CA 0.972 57.478 56.400 0.177 0.000 0.843 261 E CB -0.071 29.704 29.700 0.126 0.000 0.761 261 E HN 0.380 nan 8.360 nan 0.000 0.507 262 N N 0.376 119.119 118.700 0.073 0.000 2.109 262 N HA -0.077 4.662 4.740 -0.001 0.000 0.188 262 N C 1.649 177.277 175.510 0.196 0.000 1.034 262 N CA 1.467 54.544 53.050 0.045 0.000 0.846 262 N CB -0.268 38.158 38.487 -0.102 0.000 1.010 262 N HN 0.159 nan 8.380 nan 0.000 0.425 263 G N -1.615 107.332 108.800 0.246 0.000 3.141 263 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.218 263 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.218 263 G C 0.847 175.880 174.900 0.221 0.000 1.170 263 G CA -0.223 45.044 45.100 0.277 0.000 0.769 263 G HN 0.311 nan 8.290 nan 0.000 0.546 264 F N 1.227 121.190 119.950 0.022 0.000 2.317 264 F HA 0.213 4.740 4.527 -0.001 0.000 0.293 264 F C 1.897 177.627 175.800 -0.116 0.000 1.085 264 F CA 0.129 58.097 58.000 -0.053 0.000 1.390 264 F CB -0.170 38.794 39.000 -0.059 0.000 1.077 264 F HN 0.015 nan 8.300 nan 0.000 0.517 265 N N 0.892 119.406 118.700 -0.309 0.000 2.084 265 N HA -0.210 4.530 4.740 -0.001 0.000 0.190 265 N C 1.950 177.337 175.510 -0.205 0.000 1.030 265 N CA 1.454 54.278 53.050 -0.377 0.000 0.849 265 N CB -0.594 37.773 38.487 -0.201 0.000 1.012 265 N HN 0.493 nan 8.380 nan 0.000 0.423 266 Q N 0.013 119.783 119.800 -0.049 0.000 2.170 266 Q HA -0.002 4.338 4.340 -0.001 0.000 0.203 266 Q C 1.537 177.527 176.000 -0.017 0.000 0.976 266 Q CA 1.289 57.078 55.803 -0.023 0.000 0.858 266 Q CB -0.030 28.707 28.738 -0.002 0.000 0.907 266 Q HN 0.372 nan 8.270 nan 0.000 0.433 267 A N -0.238 122.592 122.820 0.017 0.000 2.168 267 A HA -0.032 4.288 4.320 -0.001 0.000 0.215 267 A C 1.654 179.298 177.584 0.101 0.000 1.152 267 A CA 0.596 52.712 52.037 0.131 0.000 0.716 267 A CB -0.182 18.995 19.000 0.295 0.000 0.794 267 A HN 0.413 nan 8.150 nan 0.000 0.465 268 I N -1.350 119.126 120.570 -0.158 0.000 2.556 268 I HA -0.081 4.088 4.170 -0.001 0.000 0.251 268 I C 2.226 178.309 176.117 -0.058 0.000 1.105 268 I CA 0.655 61.848 61.300 -0.179 0.000 1.436 268 I CB -0.446 37.306 38.000 -0.413 0.000 1.139 268 I HN 0.254 nan 8.210 nan 0.000 0.438 269 E N 1.092 121.243 120.200 -0.083 0.000 2.097 269 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 269 E C 2.105 178.700 176.600 -0.008 0.000 1.000 269 E CA 1.207 57.579 56.400 -0.045 0.000 0.804 269 E CB 0.000 29.671 29.700 -0.048 0.000 0.740 269 E HN 0.292 nan 8.360 nan 0.000 0.454 270 L N 0.540 121.769 121.223 0.011 0.000 2.240 270 L HA -0.064 4.276 4.340 -0.001 0.000 0.211 270 L C 2.526 179.433 176.870 0.062 0.000 1.106 270 L CA 1.562 56.421 54.840 0.031 0.000 0.793 270 L CB -0.991 41.087 42.059 0.032 0.000 0.927 270 L HN 0.191 nan 8.230 nan 0.000 0.446 271 S N -2.222 113.540 115.700 0.102 0.000 2.439 271 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 271 S C 1.884 176.530 174.600 0.077 0.000 1.029 271 S CA 0.958 59.239 58.200 0.135 0.000 0.946 271 S CB -0.320 63.057 63.200 0.295 0.000 0.797 271 S HN 0.297 nan 8.310 nan 0.000 0.504 272 T N 2.304 116.885 114.554 0.045 0.000 2.731 272 T HA -0.270 4.080 4.350 -0.001 0.000 0.263 272 T C 1.567 176.279 174.700 0.019 0.000 1.033 272 T CA 2.303 64.408 62.100 0.008 0.000 1.160 272 T CB -0.756 68.113 68.868 0.002 0.000 0.849 272 T HN 0.639 nan 8.240 nan 0.000 0.469 273 E N -0.117 120.105 120.200 0.038 0.000 2.130 273 E HA -0.100 4.250 4.350 -0.001 0.000 0.196 273 E C 2.003 178.644 176.600 0.069 0.000 0.998 273 E CA 1.077 57.507 56.400 0.051 0.000 0.806 273 E CB -0.254 29.473 29.700 0.046 0.000 0.738 273 E HN 0.355 nan 8.360 nan 0.000 0.459 274 V N -0.627 119.328 119.914 0.068 0.000 2.949 274 V HA -0.057 4.063 4.120 -0.001 0.000 0.245 274 V C 1.757 177.920 176.094 0.114 0.000 1.086 274 V CA 0.491 62.845 62.300 0.091 0.000 1.097 274 V CB -0.094 31.780 31.823 0.084 0.000 0.762 274 V HN 0.188 nan 8.190 nan 0.000 0.470 275 L N 0.809 122.068 121.223 0.060 0.000 2.012 275 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 275 L C 2.277 179.189 176.870 0.071 0.000 1.073 275 L CA 2.053 56.906 54.840 0.021 0.000 0.748 275 L CB -1.258 40.565 42.059 -0.392 0.000 0.891 275 L HN 0.323 nan 8.230 nan 0.000 0.431 276 S N 0.363 116.090 115.700 0.045 0.000 2.845 276 S HA -0.094 4.375 4.470 -0.001 0.000 0.246 276 S C 1.194 175.896 174.600 0.169 0.000 0.987 276 S CA 0.557 58.794 58.200 0.061 0.000 1.012 276 S CB -0.685 62.566 63.200 0.086 0.000 0.793 276 S HN 0.475 nan 8.310 nan 0.000 0.544 277 N N 0.011 118.845 118.700 0.222 0.000 2.382 277 N HA 0.138 4.878 4.740 -0.001 0.000 0.200 277 N C 1.519 177.184 175.510 0.257 0.000 1.122 277 N CA 0.272 53.549 53.050 0.377 0.000 0.870 277 N CB -0.104 38.553 38.487 0.284 0.000 1.176 277 N HN 0.239 nan 8.380 nan 0.000 0.474 278 V N 3.739 123.764 119.914 0.186 0.000 2.231 278 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 278 V C 2.371 178.514 176.094 0.082 0.000 1.058 278 V CA 1.803 64.190 62.300 0.146 0.000 1.022 278 V CB -0.647 31.289 31.823 0.187 0.000 0.640 278 V HN 0.378 nan 8.190 nan 0.000 0.445 279 K N -0.083 120.317 120.400 0.001 0.000 2.228 279 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 279 K C 2.038 178.591 176.600 -0.078 0.000 1.045 279 K CA 2.022 58.252 56.287 -0.095 0.000 0.931 279 K CB -1.038 31.320 32.500 -0.237 0.000 0.727 279 K HN 0.515 nan 8.250 nan 0.000 0.458 280 F N 1.070 121.049 119.950 0.047 0.000 2.293 280 F HA 0.036 4.562 4.527 -0.000 0.000 0.297 280 F C 2.414 178.228 175.800 0.024 0.000 1.089 280 F CA 0.104 58.125 58.000 0.035 0.000 1.377 280 F CB -0.132 38.893 39.000 0.041 0.000 1.051 280 F HN -0.161 nan 8.300 nan 0.000 0.511 281 I N 0.013 120.708 120.570 0.208 0.000 2.076 281 I HA -0.338 3.832 4.170 -0.001 0.000 0.237 281 I C 2.353 178.518 176.117 0.080 0.000 1.059 281 I CA 1.335 62.710 61.300 0.124 0.000 1.317 281 I CB -0.487 37.568 38.000 0.092 0.000 1.037 281 I HN 0.124 nan 8.210 nan 0.000 0.398 282 Q N 0.163 119.998 119.800 0.057 0.000 2.368 282 Q HA -0.279 4.061 4.340 -0.001 0.000 0.210 282 Q C 1.848 177.856 176.000 0.013 0.000 0.982 282 Q CA 1.503 57.322 55.803 0.026 0.000 0.884 282 Q CB -0.369 28.378 28.738 0.015 0.000 0.933 282 Q HN 0.653 nan 8.270 nan 0.000 0.460 283 E N 1.068 121.291 120.200 0.038 0.000 2.122 283 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 283 E C 1.552 178.151 176.600 -0.002 0.000 0.977 283 E CA 0.530 56.940 56.400 0.017 0.000 0.820 283 E CB 0.247 29.999 29.700 0.086 0.000 0.770 283 E HN 0.188 nan 8.360 nan 0.000 0.462 284 K N 0.656 121.080 120.400 0.040 0.000 2.062 284 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 284 K C 2.228 178.833 176.600 0.009 0.000 1.051 284 K CA 1.075 57.377 56.287 0.025 0.000 0.941 284 K CB -0.054 32.475 32.500 0.047 0.000 0.719 284 K HN -0.018 nan 8.250 nan 0.000 0.440 285 K N 1.175 121.582 120.400 0.012 0.000 2.063 285 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 285 K C 2.002 178.592 176.600 -0.018 0.000 1.048 285 K CA 1.046 57.336 56.287 0.005 0.000 0.928 285 K CB -0.032 32.472 32.500 0.007 0.000 0.713 285 K HN 0.050 nan 8.250 nan 0.000 0.442 286 L N 0.531 121.725 121.223 -0.049 0.000 2.418 286 L HA 0.068 4.408 4.340 -0.001 0.000 0.218 286 L C 1.634 178.415 176.870 -0.149 0.000 1.125 286 L CA 0.461 55.250 54.840 -0.086 0.000 0.835 286 L CB 0.172 42.169 42.059 -0.102 0.000 0.953 286 L HN 0.185 nan 8.230 nan 0.000 0.454 287 I N -1.097 119.364 120.570 -0.181 0.000 3.030 287 I HA -0.046 4.123 4.170 -0.001 0.000 0.270 287 I C 2.327 178.389 176.117 -0.091 0.000 1.211 287 I CA 0.775 61.898 61.300 -0.294 0.000 1.479 287 I CB -0.585 37.167 38.000 -0.414 0.000 1.105 287 I HN 0.337 nan 8.210 nan 0.000 0.447 288 G N 1.299 110.104 108.800 0.009 0.000 2.514 288 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.217 288 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.217 288 G C 1.710 176.664 174.900 0.091 0.000 1.198 288 G CA 0.985 46.143 45.100 0.095 0.000 0.780 288 G HN 0.263 nan 8.290 nan 0.000 0.565 289 R N -0.880 119.644 120.500 0.040 0.000 2.091 289 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 289 R C 2.266 178.584 176.300 0.030 0.000 1.136 289 R CA 1.717 57.833 56.100 0.027 0.000 0.959 289 R CB -0.662 29.644 30.300 0.010 0.000 0.856 289 R HN 0.482 nan 8.270 nan 0.000 0.437 290 Y N 0.131 120.364 120.300 -0.113 0.000 2.049 290 Y HA -0.257 4.293 4.550 -0.001 0.000 0.277 290 Y C 1.821 177.661 175.900 -0.100 0.000 1.143 290 Y CA 2.210 60.214 58.100 -0.159 0.000 1.115 290 Y CB -0.640 37.628 38.460 -0.319 0.000 0.975 290 Y HN 0.059 nan 8.280 nan 0.000 0.487 291 F N 0.597 120.609 119.950 0.103 0.000 2.087 291 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 291 F C 1.406 177.110 175.800 -0.161 0.000 1.100 291 F CA 1.379 59.373 58.000 -0.010 0.000 1.226 291 F CB -0.250 38.798 39.000 0.080 0.000 0.983 291 F HN 0.166 nan 8.300 nan 0.000 0.479 292 D N -0.264 120.198 120.400 0.102 0.000 2.344 292 D HA -0.049 4.591 4.640 -0.001 0.000 0.242 292 D C 1.564 177.823 176.300 -0.069 0.000 1.159 292 D CA 0.261 54.262 54.000 0.001 0.000 0.859 292 D CB -0.124 40.690 40.800 0.022 0.000 0.925 292 D HN 0.298 nan 8.370 nan 0.000 0.510 293 E N -0.158 119.947 120.200 -0.159 0.000 2.079 293 E HA 0.079 4.429 4.350 -0.001 0.000 0.191 293 E C 2.038 178.473 176.600 -0.276 0.000 0.961 293 E CA 0.310 56.607 56.400 -0.172 0.000 0.823 293 E CB 0.123 29.707 29.700 -0.193 0.000 0.789 293 E HN 0.365 nan 8.360 nan 0.000 0.459 294 I N 1.381 121.613 120.570 -0.563 0.000 2.916 294 I HA -0.117 4.053 4.170 -0.001 0.000 0.267 294 I C 1.778 177.718 176.117 -0.295 0.000 1.263 294 I CA 0.484 61.365 61.300 -0.698 0.000 1.471 294 I CB -0.255 37.204 38.000 -0.902 0.000 1.089 294 I HN -0.149 nan 8.210 nan 0.000 0.468 295 S N 0.097 115.687 115.700 -0.184 0.000 2.603 295 S HA 0.036 4.505 4.470 -0.001 0.000 0.229 295 S C 0.666 175.215 174.600 -0.086 0.000 0.972 295 S CA 0.583 58.715 58.200 -0.114 0.000 0.935 295 S CB -0.149 63.003 63.200 -0.080 0.000 0.769 295 S HN 0.416 nan 8.310 nan 0.000 0.536 296 Q N 0.219 119.964 119.800 -0.091 0.000 2.423 296 Q HA 0.330 4.670 4.340 -0.001 0.000 0.278 296 Q C -0.522 175.474 176.000 -0.006 0.000 1.097 296 Q CA -0.649 55.129 55.803 -0.041 0.000 0.809 296 Q CB 1.066 29.785 28.738 -0.031 0.000 1.391 296 Q HN -0.089 nan 8.270 nan 0.000 0.428 297 D N 0.588 120.995 120.400 0.012 0.000 2.310 297 D HA -0.108 4.532 4.640 -0.001 0.000 0.212 297 D C 1.564 177.901 176.300 0.062 0.000 0.965 297 D CA 1.742 55.764 54.000 0.038 0.000 0.879 297 D CB 0.368 41.184 40.800 0.025 0.000 0.921 297 D HN 0.723 nan 8.370 nan 0.000 0.510 298 T N -3.276 111.310 114.554 0.054 0.000 2.990 298 T HA 0.281 4.631 4.350 -0.001 0.000 0.237 298 T C 1.458 176.203 174.700 0.075 0.000 1.009 298 T CA 0.436 62.565 62.100 0.049 0.000 1.195 298 T CB -0.419 68.465 68.868 0.027 0.000 0.885 298 T HN 0.148 nan 8.240 nan 0.000 0.424 299 G N 2.328 111.189 108.800 0.103 0.000 2.587 299 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.245 299 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.245 299 G C -0.385 174.579 174.900 0.107 0.000 0.959 299 G CA -0.243 45.007 45.100 0.251 0.000 1.268 299 G HN 0.603 nan 8.290 nan 0.000 0.448 300 K N 0.975 121.400 120.400 0.043 0.000 3.129 300 K HA 0.390 4.710 4.320 -0.001 0.000 0.241 300 K C 0.340 176.906 176.600 -0.057 0.000 1.239 300 K CA -0.295 55.954 56.287 -0.063 0.000 1.239 300 K CB -0.073 32.394 32.500 -0.056 0.000 1.347 300 K HN 0.779 nan 8.250 nan 0.000 0.435 301 Y N -1.451 118.757 120.300 -0.154 0.000 2.446 301 Y HA 0.676 5.225 4.550 -0.001 0.000 0.338 301 Y C -0.079 175.770 175.900 -0.085 0.000 1.055 301 Y CA -1.893 56.053 58.100 -0.255 0.000 1.101 301 Y CB 0.887 39.019 38.460 -0.547 0.000 1.221 301 Y HN 0.156 nan 8.280 nan 0.000 0.460 302 C N 3.616 122.928 119.300 0.020 0.000 3.090 302 C HA 0.942 5.401 4.460 -0.001 0.000 0.305 302 C C -1.073 174.194 174.990 0.463 0.000 1.292 302 C CA -1.474 57.639 59.018 0.159 0.000 1.482 302 C CB 0.648 28.454 27.740 0.109 0.000 1.897 302 C HN 1.229 nan 8.230 nan 0.000 0.469 303 F N 0.507 120.509 119.950 0.086 0.000 2.654 303 F HA 0.864 5.391 4.527 -0.001 0.000 0.308 303 F C 0.183 176.010 175.800 0.043 0.000 1.108 303 F CA 0.006 58.069 58.000 0.105 0.000 0.957 303 F CB 1.396 40.488 39.000 0.154 0.000 1.309 303 F HN 1.765 nan 8.300 nan 0.000 0.446 304 G N 0.994 109.729 108.800 -0.107 0.000 2.526 304 G HA2 0.005 3.965 3.960 -0.001 0.000 0.250 304 G HA3 0.005 3.965 3.960 -0.001 0.000 0.250 304 G C -0.023 174.798 174.900 -0.131 0.000 1.289 304 G CA -0.010 44.952 45.100 -0.230 0.000 0.947 304 G HN 1.748 nan 8.290 nan 0.000 0.517 305 V N -2.762 117.061 119.914 -0.152 0.000 2.341 305 V HA 0.269 4.388 4.120 -0.001 0.000 0.240 305 V C 2.298 178.286 176.094 -0.178 0.000 1.035 305 V CA 2.344 64.547 62.300 -0.163 0.000 1.033 305 V CB -1.052 30.634 31.823 -0.228 0.000 0.678 305 V HN 0.860 nan 8.190 nan 0.000 0.464 306 E N 1.315 121.412 120.200 -0.171 0.000 2.035 306 E HA -0.269 4.080 4.350 -0.001 0.000 0.204 306 E C 1.927 178.470 176.600 -0.096 0.000 1.025 306 E CA 2.488 58.808 56.400 -0.133 0.000 0.835 306 E CB -0.427 29.208 29.700 -0.108 0.000 0.764 306 E HN 0.703 nan 8.360 nan 0.000 0.457 307 D N -0.849 119.503 120.400 -0.080 0.000 2.092 307 D HA -0.139 4.501 4.640 -0.001 0.000 0.193 307 D C 2.020 178.305 176.300 -0.024 0.000 0.994 307 D CA 1.899 55.892 54.000 -0.012 0.000 0.828 307 D CB -0.838 39.996 40.800 0.058 0.000 0.963 307 D HN 0.220 nan 8.370 nan 0.000 0.450 308 T N 1.275 115.809 114.554 -0.034 0.000 2.699 308 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 308 T C 2.208 176.844 174.700 -0.107 0.000 1.036 308 T CA 0.784 62.848 62.100 -0.060 0.000 1.147 308 T CB -0.388 68.447 68.868 -0.056 0.000 0.862 308 T HN 0.093 nan 8.240 nan 0.000 0.446 309 L N 0.283 121.446 121.223 -0.099 0.000 1.961 309 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 309 L C 2.670 179.466 176.870 -0.123 0.000 1.075 309 L CA 1.447 56.228 54.840 -0.097 0.000 0.749 309 L CB -0.398 41.581 42.059 -0.133 0.000 0.890 309 L HN 0.094 nan 8.230 nan 0.000 0.433 310 K N 0.078 120.432 120.400 -0.077 0.000 2.152 310 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 310 K C 1.891 178.443 176.600 -0.079 0.000 1.048 310 K CA 1.338 57.593 56.287 -0.053 0.000 0.933 310 K CB -0.202 32.290 32.500 -0.014 0.000 0.721 310 K HN 0.329 nan 8.250 nan 0.000 0.447 311 A N 0.045 122.810 122.820 -0.092 0.000 2.015 311 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 311 A C 1.953 179.446 177.584 -0.152 0.000 1.163 311 A CA 1.172 53.145 52.037 -0.107 0.000 0.646 311 A CB -0.410 18.532 19.000 -0.097 0.000 0.806 311 A HN 0.346 nan 8.150 nan 0.000 0.448 312 L N -0.393 120.692 121.223 -0.230 0.000 2.270 312 L HA 0.061 4.400 4.340 -0.001 0.000 0.210 312 L C 1.976 178.523 176.870 -0.538 0.000 1.104 312 L CA 1.630 56.251 54.840 -0.365 0.000 0.804 312 L CB -0.365 41.409 42.059 -0.475 0.000 0.937 312 L HN 0.445 nan 8.230 nan 0.000 0.450 313 E N -0.438 119.502 120.200 -0.434 0.000 2.204 313 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 313 E C 1.177 177.805 176.600 0.046 0.000 0.989 313 E CA 1.303 57.576 56.400 -0.212 0.000 0.824 313 E CB -0.009 29.670 29.700 -0.034 0.000 0.756 313 E HN 0.625 nan 8.360 nan 0.000 0.477 314 M N -1.763 117.846 119.600 0.014 0.000 2.341 314 M HA 0.459 4.939 4.480 -0.001 0.000 0.221 314 M C 0.862 177.223 176.300 0.102 0.000 0.772 314 M CA -0.473 54.874 55.300 0.079 0.000 1.742 314 M CB -0.364 32.279 32.600 0.071 0.000 1.160 314 M HN -0.197 nan 8.290 nan 0.000 0.870 315 G N 1.530 110.422 108.800 0.152 0.000 2.113 315 G HA2 0.320 4.279 3.960 -0.001 0.000 0.263 315 G HA3 0.320 4.279 3.960 -0.001 0.000 0.263 315 G C 0.208 175.185 174.900 0.128 0.000 0.954 315 G CA 0.210 45.451 45.100 0.236 0.000 0.996 315 G HN 0.873 nan 8.290 nan 0.000 0.381 316 A N 2.143 125.031 122.820 0.114 0.000 2.536 316 A HA 0.412 4.731 4.320 -0.001 0.000 0.234 316 A C 0.959 178.520 177.584 -0.038 0.000 1.076 316 A CA 0.447 52.513 52.037 0.049 0.000 0.769 316 A CB 0.349 19.401 19.000 0.088 0.000 1.020 316 A HN 2.135 nan 8.150 nan 0.000 0.508 317 V N 0.418 120.295 119.914 -0.061 0.000 2.509 317 V HA 0.337 4.457 4.120 -0.001 0.000 0.284 317 V C 0.991 177.071 176.094 -0.023 0.000 1.047 317 V CA 0.234 62.486 62.300 -0.080 0.000 0.952 317 V CB 1.345 33.113 31.823 -0.091 0.000 0.988 317 V HN 1.074 nan 8.190 nan 0.000 0.469 318 E N 3.653 123.842 120.200 -0.017 0.000 2.047 318 E HA -0.009 4.341 4.350 -0.001 0.000 0.191 318 E C 0.222 176.827 176.600 0.009 0.000 0.987 318 E CA 1.085 57.492 56.400 0.011 0.000 0.799 318 E CB 0.189 29.896 29.700 0.012 0.000 0.752 318 E HN 0.805 nan 8.360 nan 0.000 0.449 319 I N 1.912 122.476 120.570 -0.010 0.000 2.436 319 I HA 0.189 4.358 4.170 -0.001 0.000 0.289 319 I C -0.997 175.085 176.117 -0.059 0.000 1.010 319 I CA -0.934 60.348 61.300 -0.031 0.000 1.098 319 I CB 2.025 40.005 38.000 -0.032 0.000 1.266 319 I HN 0.064 nan 8.210 nan 0.000 0.434 320 L N 8.751 129.909 121.223 -0.109 0.000 2.280 320 L HA 0.584 4.924 4.340 -0.001 0.000 0.287 320 L C -0.878 175.873 176.870 -0.198 0.000 1.023 320 L CA -0.004 54.734 54.840 -0.170 0.000 0.819 320 L CB 0.887 42.792 42.059 -0.257 0.000 1.212 320 L HN 0.370 nan 8.230 nan 0.000 0.420 321 I N 6.385 126.859 120.570 -0.160 0.000 2.328 321 I HA 0.464 4.633 4.170 -0.001 0.000 0.287 321 I C -0.676 175.464 176.117 0.037 0.000 1.012 321 I CA -0.694 60.501 61.300 -0.176 0.000 1.195 321 I CB 1.425 39.144 38.000 -0.469 0.000 1.350 321 I HN 0.305 nan 8.210 nan 0.000 0.464 322 V N 6.043 125.961 119.914 0.006 0.000 2.864 322 V HA 0.328 4.448 4.120 -0.001 0.000 0.314 322 V C -0.818 175.336 176.094 0.100 0.000 1.073 322 V CA -0.927 61.441 62.300 0.113 0.000 0.956 322 V CB 2.361 34.234 31.823 0.083 0.000 1.023 322 V HN 0.568 nan 8.190 nan 0.000 0.435 323 Y N 2.228 122.538 120.300 0.018 0.000 2.313 323 Y HA 0.319 4.868 4.550 -0.000 0.000 0.332 323 Y C 1.571 177.374 175.900 -0.161 0.000 1.071 323 Y CA -0.226 57.862 58.100 -0.020 0.000 1.169 323 Y CB 1.151 39.638 38.460 0.046 0.000 1.192 323 Y HN 0.915 nan 8.280 nan 0.000 0.487 324 E N 2.931 122.743 120.200 -0.646 0.000 2.095 324 E HA -0.301 4.048 4.350 -0.001 0.000 0.212 324 E C -0.383 175.725 176.600 -0.821 0.000 1.044 324 E CA 1.551 57.446 56.400 -0.843 0.000 0.857 324 E CB -0.552 28.902 29.700 -0.410 0.000 0.764 324 E HN 0.650 nan 8.360 nan 0.000 0.462 325 N N 0.962 119.092 118.700 -0.951 0.000 2.515 325 N HA 0.465 5.205 4.740 -0.001 0.000 0.279 325 N C -0.807 174.512 175.510 -0.319 0.000 1.164 325 N CA -0.279 52.484 53.050 -0.477 0.000 0.982 325 N CB 1.972 40.281 38.487 -0.295 0.000 1.170 325 N HN 0.033 nan 8.380 nan 0.000 0.474 326 L N 1.058 122.255 121.223 -0.043 0.000 2.676 326 L HA 0.139 4.479 4.340 -0.001 0.000 0.262 326 L C 0.298 177.208 176.870 0.068 0.000 0.932 326 L CA -0.339 54.533 54.840 0.053 0.000 0.932 326 L CB 1.976 44.053 42.059 0.031 0.000 1.355 326 L HN 0.350 nan 8.230 nan 0.000 0.421 327 D N 2.259 122.707 120.400 0.081 0.000 2.221 327 D HA -0.041 4.598 4.640 -0.001 0.000 0.204 327 D C 0.532 176.863 176.300 0.052 0.000 0.982 327 D CA 1.572 55.608 54.000 0.059 0.000 0.857 327 D CB 0.014 40.844 40.800 0.050 0.000 0.934 327 D HN 0.426 nan 8.370 nan 0.000 0.475 328 I N -0.039 120.565 120.570 0.058 0.000 2.532 328 I HA 0.254 4.424 4.170 -0.001 0.000 0.292 328 I C 0.172 176.328 176.117 0.065 0.000 1.014 328 I CA -0.461 60.880 61.300 0.068 0.000 1.340 328 I CB 1.147 39.192 38.000 0.075 0.000 1.422 328 I HN -0.173 nan 8.210 nan 0.000 0.528 329 M N 4.582 124.224 119.600 0.071 0.000 2.691 329 M HA 0.578 5.058 4.480 -0.001 0.000 0.293 329 M C -0.646 175.628 176.300 -0.043 0.000 1.259 329 M CA -0.378 54.932 55.300 0.017 0.000 0.827 329 M CB 2.395 34.990 32.600 -0.008 0.000 1.753 329 M HN 0.575 nan 8.290 nan 0.000 0.465 345 Y N 3.010 123.273 120.300 -0.061 0.000 2.721 345 Y HA 0.531 5.081 4.550 -0.001 0.000 0.328 345 Y C -0.129 175.744 175.900 -0.045 0.000 1.003 345 Y CA -0.826 57.235 58.100 -0.064 0.000 1.275 345 Y CB 0.662 39.084 38.460 -0.063 0.000 1.097 345 Y HN 0.235 nan 8.280 nan 0.000 0.514 346 L N 0.622 121.871 121.223 0.043 0.000 2.312 346 L HA 0.735 5.074 4.340 -0.001 0.000 0.281 346 L C 0.639 177.526 176.870 0.029 0.000 1.070 346 L CA -0.703 54.153 54.840 0.028 0.000 0.805 346 L CB 0.877 42.935 42.059 -0.003 0.000 1.174 346 L HN 0.448 nan 8.230 nan 0.000 0.434 347 T N -0.976 113.595 114.554 0.028 0.000 3.133 347 T HA 0.372 4.721 4.350 -0.001 0.000 0.329 347 T C -2.015 172.695 174.700 0.017 0.000 1.248 347 T CA -1.423 60.693 62.100 0.026 0.000 0.933 347 T CB -0.326 68.558 68.868 0.025 0.000 1.943 347 T HN 0.634 nan 8.240 nan 0.000 0.572 348 P HA 0.107 nan 4.420 nan 0.000 0.251 348 P C -0.617 176.687 177.300 0.008 0.000 1.624 348 P CA 0.307 63.414 63.100 0.013 0.000 0.907 348 P CB -1.222 30.487 31.700 0.015 0.000 1.867 349 E N 1.718 121.922 120.200 0.006 0.000 2.437 349 E HA 0.256 4.606 4.350 -0.001 0.000 0.238 349 E C -0.094 176.505 176.600 -0.001 0.000 0.969 349 E CA -0.818 55.584 56.400 0.002 0.000 0.759 349 E CB 1.032 30.734 29.700 0.003 0.000 1.283 349 E HN 0.198 nan 8.360 nan 0.000 0.416 373 P HA -0.074 nan 4.420 nan 0.000 0.257 373 P C 0.728 178.065 177.300 0.062 0.000 1.162 373 P CA 0.323 63.471 63.100 0.079 0.000 0.762 373 P CB 0.317 32.101 31.700 0.141 0.000 0.753 374 L N 3.675 124.899 121.223 0.003 0.000 2.043 374 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 374 L C 1.937 178.629 176.870 -0.298 0.000 1.075 374 L CA 1.777 56.536 54.840 -0.135 0.000 0.752 374 L CB -0.482 41.513 42.059 -0.107 0.000 0.891 374 L HN 0.341 nan 8.230 nan 0.000 0.432 375 L N 0.588 121.762 121.223 -0.081 0.000 2.042 375 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 375 L C 2.460 179.436 176.870 0.176 0.000 1.076 375 L CA 2.322 57.186 54.840 0.040 0.000 0.749 375 L CB -0.835 41.194 42.059 -0.050 0.000 0.893 375 L HN 0.394 nan 8.230 nan 0.000 0.432 376 E N -1.701 118.656 120.200 0.262 0.000 2.130 376 E HA -0.328 4.021 4.350 -0.001 0.000 0.196 376 E C 2.065 178.814 176.600 0.248 0.000 0.998 376 E CA 1.705 58.290 56.400 0.309 0.000 0.806 376 E CB -0.575 29.259 29.700 0.223 0.000 0.738 376 E HN 0.630 nan 8.360 nan 0.000 0.459 377 W N 0.380 121.668 121.300 -0.019 0.000 2.355 377 W HA -0.127 4.532 4.660 -0.001 0.000 0.309 377 W C 1.753 178.358 176.519 0.144 0.000 1.206 377 W CA 1.885 59.224 57.345 -0.011 0.000 1.284 377 W CB -0.626 28.761 29.460 -0.121 0.000 1.145 377 W HN 0.093 nan 8.180 nan 0.000 0.502 378 F N 0.360 120.504 119.950 0.324 0.000 2.126 378 F HA -0.280 4.246 4.527 -0.001 0.000 0.299 378 F C 2.576 178.518 175.800 0.238 0.000 1.096 378 F CA 1.079 59.205 58.000 0.211 0.000 1.255 378 F CB -1.166 37.947 39.000 0.189 0.000 0.997 378 F HN -0.031 nan 8.300 nan 0.000 0.479 379 A N 0.241 123.309 122.820 0.414 0.000 1.902 379 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 379 A C 1.687 179.445 177.584 0.289 0.000 1.181 379 A CA 1.948 54.243 52.037 0.431 0.000 0.623 379 A CB -0.688 18.555 19.000 0.404 0.000 0.818 379 A HN 0.309 nan 8.150 nan 0.000 0.443 380 N N 0.560 119.316 118.700 0.094 0.000 2.449 380 N HA -0.009 4.731 4.740 -0.001 0.000 0.191 380 N C -0.478 174.914 175.510 -0.196 0.000 1.161 380 N CA 0.846 53.868 53.050 -0.046 0.000 0.863 380 N CB 0.049 38.508 38.487 -0.048 0.000 0.980 380 N HN 0.759 nan 8.380 nan 0.000 0.458 381 N N -1.576 116.980 118.700 -0.241 0.000 3.444 381 N HA -0.100 4.640 4.740 -0.001 0.000 0.148 381 N C -0.086 175.251 175.510 -0.288 0.000 1.071 381 N CA -0.436 52.390 53.050 -0.374 0.000 2.391 381 N CB -1.317 36.858 38.487 -0.519 0.000 1.507 381 N HN 0.180 nan 8.380 nan 0.000 0.732 382 Y N -0.687 119.562 120.300 -0.084 0.000 2.365 382 Y HA 0.420 4.969 4.550 -0.001 0.000 0.293 382 Y C 1.735 177.656 175.900 0.035 0.000 1.119 382 Y CA 0.324 58.454 58.100 0.051 0.000 1.203 382 Y CB -0.075 38.431 38.460 0.078 0.000 1.026 382 Y HN -0.120 nan 8.280 nan 0.000 0.549 383 K N 1.066 121.129 120.400 -0.561 0.000 2.152 383 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 383 K C 1.453 177.961 176.600 -0.153 0.000 1.048 383 K CA 1.047 57.106 56.287 -0.380 0.000 0.933 383 K CB -0.148 32.060 32.500 -0.485 0.000 0.721 383 K HN 0.326 nan 8.250 nan 0.000 0.447 384 K N -0.364 119.918 120.400 -0.196 0.000 2.487 384 K HA 0.021 4.341 4.320 -0.001 0.000 0.192 384 K C 1.278 177.830 176.600 -0.080 0.000 1.027 384 K CA 0.279 56.465 56.287 -0.168 0.000 1.054 384 K CB 0.046 32.387 32.500 -0.265 0.000 0.824 384 K HN 0.038 nan 8.250 nan 0.000 0.510 385 F N 0.315 120.260 119.950 -0.008 0.000 2.721 385 F HA 0.241 4.768 4.527 -0.000 0.000 0.301 385 F C 1.001 176.826 175.800 0.041 0.000 1.096 385 F CA -0.274 57.748 58.000 0.038 0.000 1.308 385 F CB 0.722 39.762 39.000 0.067 0.000 1.086 385 F HN 0.133 nan 8.300 nan 0.000 0.587 386 G N 0.169 109.098 108.800 0.216 0.000 2.414 386 G HA2 0.437 4.396 3.960 -0.001 0.000 0.191 386 G HA3 0.437 4.396 3.960 -0.001 0.000 0.191 386 G C 0.180 175.150 174.900 0.118 0.000 1.082 386 G CA -0.301 44.882 45.100 0.140 0.000 0.785 386 G HN 0.866 nan 8.290 nan 0.000 0.484 387 A N -1.019 121.868 122.820 0.113 0.000 6.325 387 A HA 0.419 4.739 4.320 -0.001 0.000 0.352 387 A C 1.403 179.121 177.584 0.223 0.000 1.933 387 A CA 0.958 53.067 52.037 0.120 0.000 0.613 387 A CB -1.897 17.153 19.000 0.083 0.000 1.856 387 A HN 2.624 nan 8.150 nan 0.000 0.410 388 T N -1.470 113.227 114.554 0.238 0.000 2.779 388 T HA 0.390 4.740 4.350 -0.001 0.000 0.348 388 T C 0.220 174.967 174.700 0.078 0.000 1.090 388 T CA 1.056 63.363 62.100 0.344 0.000 1.111 388 T CB 0.141 69.117 68.868 0.180 0.000 1.026 388 T HN 2.342 nan 8.240 nan 0.000 0.547 389 L N -0.635 120.391 121.223 -0.328 0.000 2.370 389 L HA 0.746 5.086 4.340 -0.001 0.000 0.266 389 L C -0.896 175.752 176.870 -0.370 0.000 1.002 389 L CA -0.661 53.883 54.840 -0.494 0.000 0.818 389 L CB 2.235 43.742 42.059 -0.919 0.000 1.325 389 L HN 0.710 nan 8.230 nan 0.000 0.418 390 E N 4.207 124.247 120.200 -0.267 0.000 2.185 390 E HA 0.416 4.766 4.350 -0.001 0.000 0.261 390 E C -1.312 175.161 176.600 -0.211 0.000 0.879 390 E CA -0.445 55.831 56.400 -0.208 0.000 0.756 390 E CB 1.979 31.578 29.700 -0.168 0.000 1.152 390 E HN 0.580 nan 8.360 nan 0.000 0.416 391 I N 3.112 123.559 120.570 -0.205 0.000 2.331 391 I HA 0.181 4.351 4.170 -0.001 0.000 0.292 391 I C 0.066 176.104 176.117 -0.131 0.000 0.998 391 I CA -0.698 60.466 61.300 -0.227 0.000 1.267 391 I CB 1.289 39.054 38.000 -0.392 0.000 1.386 391 I HN 0.141 nan 8.210 nan 0.000 0.476 392 V N 1.699 121.578 119.914 -0.058 0.000 2.876 392 V HA 0.783 4.903 4.120 -0.001 0.000 0.312 392 V C 0.197 176.418 176.094 0.212 0.000 1.085 392 V CA -0.673 61.654 62.300 0.044 0.000 0.945 392 V CB 1.299 33.115 31.823 -0.011 0.000 1.017 392 V HN 0.815 nan 8.190 nan 0.000 0.428 393 T N -0.205 114.498 114.554 0.248 0.000 2.729 393 T HA 0.363 4.713 4.350 -0.001 0.000 0.298 393 T C 0.078 175.008 174.700 0.382 0.000 1.013 393 T CA 0.430 62.751 62.100 0.368 0.000 0.957 393 T CB 0.809 69.892 68.868 0.358 0.000 1.130 393 T HN 1.106 nan 8.240 nan 0.000 0.526 394 D N -0.695 119.907 120.400 0.337 0.000 3.018 394 D HA 0.270 4.909 4.640 -0.001 0.000 0.331 394 D C 0.201 176.551 176.300 0.084 0.000 1.334 394 D CA -0.807 53.247 54.000 0.090 0.000 0.900 394 D CB 0.218 40.968 40.800 -0.083 0.000 1.059 394 D HN 0.622 nan 8.370 nan 0.000 0.498 395 K N -0.277 120.164 120.400 0.067 0.000 2.585 395 K HA 0.123 4.443 4.320 -0.001 0.000 0.210 395 K C 0.119 176.547 176.600 -0.286 0.000 1.294 395 K CA -0.186 56.083 56.287 -0.031 0.000 1.025 395 K CB 1.183 33.765 32.500 0.136 0.000 1.076 395 K HN 0.288 nan 8.250 nan 0.000 0.613 396 S N -0.193 115.384 115.700 -0.206 0.000 2.648 396 S HA 0.238 4.708 4.470 -0.001 0.000 0.305 396 S C 0.894 175.444 174.600 -0.084 0.000 1.094 396 S CA -0.752 57.308 58.200 -0.233 0.000 0.983 396 S CB 2.567 65.655 63.200 -0.186 0.000 1.101 396 S HN 0.080 nan 8.310 nan 0.000 0.514 397 Q N -0.183 119.582 119.800 -0.058 0.000 2.364 397 Q HA -0.162 4.178 4.340 -0.001 0.000 0.209 397 Q C 0.803 176.846 176.000 0.072 0.000 0.977 397 Q CA 1.612 57.414 55.803 -0.000 0.000 0.885 397 Q CB -0.034 28.703 28.738 -0.000 0.000 0.941 397 Q HN 0.810 nan 8.270 nan 0.000 0.464 398 E N -1.398 118.854 120.200 0.086 0.000 2.127 398 E HA 0.035 4.384 4.350 -0.001 0.000 0.191 398 E C 1.717 178.379 176.600 0.102 0.000 0.964 398 E CA 0.750 57.248 56.400 0.164 0.000 0.832 398 E CB -0.406 29.367 29.700 0.121 0.000 0.790 398 E HN 0.418 nan 8.360 nan 0.000 0.465 399 G N 0.808 109.637 108.800 0.049 0.000 2.586 399 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.218 399 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.218 399 G C 1.727 176.655 174.900 0.048 0.000 1.216 399 G CA 1.484 46.623 45.100 0.065 0.000 0.786 399 G HN 0.357 nan 8.290 nan 0.000 0.583 400 S N 0.205 115.916 115.700 0.018 0.000 2.390 400 S HA -0.309 4.161 4.470 -0.001 0.000 0.234 400 S C 2.434 177.042 174.600 0.014 0.000 1.063 400 S CA 2.461 60.658 58.200 -0.006 0.000 1.108 400 S CB -0.403 62.794 63.200 -0.004 0.000 0.975 400 S HN 0.628 nan 8.310 nan 0.000 0.442 401 Q N -1.133 118.729 119.800 0.102 0.000 2.096 401 Q HA 0.028 4.367 4.340 -0.001 0.000 0.197 401 Q C 1.988 178.103 176.000 0.192 0.000 0.964 401 Q CA 1.362 57.261 55.803 0.160 0.000 0.838 401 Q CB -0.317 28.614 28.738 0.322 0.000 0.906 401 Q HN 0.733 nan 8.270 nan 0.000 0.444 402 F N 0.821 120.792 119.950 0.035 0.000 2.126 402 F HA -0.279 4.247 4.527 -0.001 0.000 0.299 402 F C 1.894 177.674 175.800 -0.033 0.000 1.096 402 F CA 1.136 59.140 58.000 0.006 0.000 1.255 402 F CB 0.229 39.129 39.000 -0.167 0.000 0.997 402 F HN -0.148 nan 8.300 nan 0.000 0.479 403 V N -0.473 119.335 119.914 -0.177 0.000 2.446 403 V HA -0.172 3.947 4.120 -0.001 0.000 0.244 403 V C 2.277 178.208 176.094 -0.271 0.000 1.039 403 V CA 1.314 63.367 62.300 -0.411 0.000 1.045 403 V CB -0.646 30.729 31.823 -0.748 0.000 0.681 403 V HN 0.136 nan 8.190 nan 0.000 0.459 404 K N 0.865 121.160 120.400 -0.175 0.000 2.097 404 K HA -0.031 4.289 4.320 -0.001 0.000 0.205 404 K C 1.738 178.255 176.600 -0.138 0.000 1.050 404 K CA 1.522 57.731 56.287 -0.130 0.000 0.938 404 K CB -0.344 32.105 32.500 -0.084 0.000 0.718 404 K HN 0.564 nan 8.250 nan 0.000 0.442 405 G N -2.138 106.562 108.800 -0.168 0.000 3.651 405 G HA2 0.203 4.162 3.960 -0.001 0.000 0.267 405 G HA3 0.203 4.162 3.960 -0.001 0.000 0.267 405 G C 0.746 175.376 174.900 -0.450 0.000 1.009 405 G CA -0.289 44.639 45.100 -0.287 0.000 0.866 405 G HN 0.147 nan 8.290 nan 0.000 0.488 406 F N -0.983 118.925 119.950 -0.069 0.000 2.815 406 F HA 0.351 4.878 4.527 -0.001 0.000 0.328 406 F C 1.833 177.521 175.800 -0.187 0.000 0.982 406 F CA 0.438 58.417 58.000 -0.036 0.000 1.154 406 F CB 1.656 40.636 39.000 -0.033 0.000 0.980 406 F HN 0.207 nan 8.300 nan 0.000 0.603 407 G N -0.325 108.377 108.800 -0.164 0.000 2.227 407 G HA2 0.037 3.996 3.960 -0.001 0.000 0.168 407 G HA3 0.037 3.996 3.960 -0.001 0.000 0.168 407 G C 0.976 175.719 174.900 -0.261 0.000 1.006 407 G CA -0.217 44.778 45.100 -0.175 0.000 0.684 407 G HN 0.960 nan 8.290 nan 0.000 0.489 408 G N -0.387 108.063 108.800 -0.584 0.000 2.153 408 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.252 408 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.252 408 G C 0.271 175.027 174.900 -0.240 0.000 0.994 408 G CA 1.025 45.817 45.100 -0.513 0.000 0.698 408 G HN 2.033 nan 8.290 nan 0.000 0.521 409 I N -1.023 119.348 120.570 -0.332 0.000 2.667 409 I HA 0.661 4.831 4.170 -0.001 0.000 0.288 409 I C 0.055 176.174 176.117 0.005 0.000 1.267 409 I CA 0.207 61.492 61.300 -0.024 0.000 1.055 409 I CB 1.213 39.248 38.000 0.058 0.000 1.294 409 I HN 0.744 nan 8.210 nan 0.000 0.429 410 G N 3.930 112.807 108.800 0.128 0.000 2.427 410 G HA2 0.699 4.659 3.960 -0.001 0.000 0.306 410 G HA3 0.699 4.659 3.960 -0.001 0.000 0.306 410 G C -1.388 173.601 174.900 0.148 0.000 1.280 410 G CA -0.237 44.973 45.100 0.183 0.000 0.837 410 G HN 0.948 nan 8.290 nan 0.000 0.482 411 G N -1.075 107.902 108.800 0.295 0.000 2.742 411 G HA2 0.559 4.518 3.960 -0.001 0.000 0.296 411 G HA3 0.559 4.518 3.960 -0.001 0.000 0.296 411 G C -1.019 174.041 174.900 0.267 0.000 1.436 411 G CA -0.706 44.507 45.100 0.187 0.000 0.928 411 G HN 0.711 nan 8.290 nan 0.000 0.520 412 I N 2.811 123.484 120.570 0.172 0.000 2.256 412 I HA 0.188 4.357 4.170 -0.001 0.000 0.294 412 I C 0.573 176.686 176.117 -0.007 0.000 1.127 412 I CA -0.291 61.052 61.300 0.072 0.000 1.247 412 I CB 0.232 38.269 38.000 0.063 0.000 1.460 412 I HN 0.174 nan 8.210 nan 0.000 0.511 413 L N 5.448 126.637 121.223 -0.057 0.000 2.444 413 L HA 0.178 4.518 4.340 -0.001 0.000 0.251 413 L C 1.707 178.493 176.870 -0.140 0.000 1.247 413 L CA -0.090 54.664 54.840 -0.144 0.000 0.825 413 L CB 0.155 42.070 42.059 -0.241 0.000 1.129 413 L HN 0.563 nan 8.230 nan 0.000 0.527 414 R N -0.844 119.522 120.500 -0.223 0.000 2.223 414 R HA 0.103 4.442 4.340 -0.001 0.000 0.198 414 R C -0.497 175.824 176.300 0.036 0.000 0.984 414 R CA 0.500 56.560 56.100 -0.067 0.000 1.018 414 R CB 0.341 30.674 30.300 0.055 0.000 0.945 414 R HN 0.662 nan 8.270 nan 0.000 0.479 415 Y N -1.502 118.776 120.300 -0.036 0.000 3.097 415 Y HA 0.360 4.909 4.550 -0.001 0.000 0.291 415 Y C -0.416 175.439 175.900 -0.076 0.000 1.799 415 Y CA -1.760 56.312 58.100 -0.046 0.000 1.074 415 Y CB 0.065 38.500 38.460 -0.042 0.000 1.789 415 Y HN -0.309 nan 8.280 nan 0.000 0.446 416 R N 1.296 121.929 120.500 0.222 0.000 2.893 416 R HA 0.529 4.869 4.340 -0.001 0.000 0.279 416 R C -1.017 175.225 176.300 -0.098 0.000 1.076 416 R CA -0.210 55.907 56.100 0.028 0.000 1.203 416 R CB 0.930 31.246 30.300 0.027 0.000 1.137 416 R HN 0.805 nan 8.270 nan 0.000 0.541 417 V N 1.036 120.774 119.914 -0.293 0.000 2.663 417 V HA 0.087 4.207 4.120 -0.001 0.000 0.286 417 V C -1.453 174.204 176.094 -0.727 0.000 1.085 417 V CA -0.796 61.228 62.300 -0.459 0.000 0.916 417 V CB 1.629 33.137 31.823 -0.525 0.000 1.039 417 V HN 0.871 nan 8.190 nan 0.000 0.453 418 D N 6.345 126.504 120.400 -0.401 0.000 2.336 418 D HA 0.261 4.901 4.640 -0.001 0.000 0.249 418 D C -0.073 176.076 176.300 -0.252 0.000 1.213 418 D CA 0.154 53.965 54.000 -0.315 0.000 0.870 418 D CB 0.517 41.244 40.800 -0.122 0.000 1.076 418 D HN 0.333 nan 8.370 nan 0.000 0.483 419 F N 1.309 121.252 119.950 -0.013 0.000 2.373 419 F HA 0.168 4.694 4.527 -0.001 0.000 0.302 419 F C 1.752 177.554 175.800 0.004 0.000 1.247 419 F CA -0.465 57.531 58.000 -0.007 0.000 1.169 419 F CB 0.058 39.058 39.000 -0.000 0.000 1.309 419 F HN 0.215 nan 8.300 nan 0.000 0.537 420 Q N 0.000 119.943 119.800 0.238 0.000 2.315 420 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 420 Q CA 0.000 55.876 55.803 0.122 0.000 1.022 420 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 420 Q HN 0.000 nan 8.270 nan 0.000 0.481