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 3nix_1_B DATA FIRST_RESID 7 DATA SEQUENCE DVLVIGAGPA GTVAASLVNK SGFKVKIVEK QKFPRFVIGE SLLPRCXEHL DATA SEQUENCE DEAGFLDAVK AQGFQQKFGA KFVRGKEIAD FNFSDQFSNG WNWTWQVPRG DATA SEQUENCE NFDKTLADEA ARQGVDVEYE VGVTDIKFFG TDSVTTIEDI NGNKREIEAR DATA SEQUENCE FIIDASGYGR VIPRXFGLDK PSGFESRRTL FTHIKDVKRP VXXXXXGNRI DATA SEQUENCE TAVVHKPKVW IWVIPFSNGN TSVGFVGEPS YFDEYTGTPE ERXRAXIANE DATA SEQUENCE GHIAERFKSE EFLFEPRTIE GYAISASKLY GDGFVLTGNA TEFLDPIFSS DATA SEQUENCE GATFAXESGS KGGKLAVQFL KGEEVNWEKD FVEHXXQGID TFRSFVTGWY DATA SEQUENCE DGTLHAVFFA KNPDPDHKRX ICSVLAGYVW DKNNPFVKKH NTILKTLAKV DATA SEQUENCE IQXGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.375 176.300 0.125 0.000 2.045 7 D CA 0.000 54.068 54.000 0.114 0.000 0.868 7 D CB 0.000 40.886 40.800 0.143 0.000 0.688 8 V N 2.356 122.342 119.914 0.119 0.000 2.409 8 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 8 V C -0.539 175.617 176.094 0.104 0.000 1.020 8 V CA -0.678 61.710 62.300 0.147 0.000 0.848 8 V CB 1.595 33.513 31.823 0.157 0.000 0.990 8 V HN 0.289 nan 8.190 nan 0.000 0.430 9 L N 7.315 128.588 121.223 0.083 0.000 2.264 9 L HA 0.567 4.907 4.340 -0.000 0.000 0.287 9 L C -0.330 176.563 176.870 0.038 0.000 1.039 9 L CA 0.197 55.059 54.840 0.035 0.000 0.829 9 L CB 1.293 43.350 42.059 -0.003 0.000 1.211 9 L HN 0.454 nan 8.230 nan 0.000 0.427 10 V N 6.780 126.717 119.914 0.038 0.000 2.406 10 V HA 0.327 4.447 4.120 -0.000 0.000 0.272 10 V C 0.440 176.538 176.094 0.008 0.000 1.043 10 V CA -0.342 61.982 62.300 0.040 0.000 0.915 10 V CB 1.031 32.884 31.823 0.050 0.000 0.988 10 V HN 0.563 nan 8.190 nan 0.000 0.466 11 I N 4.690 125.267 120.570 0.013 0.000 2.304 11 I HA 0.705 4.875 4.170 -0.000 0.000 0.291 11 I C 0.738 176.868 176.117 0.022 0.000 1.018 11 I CA 0.006 61.307 61.300 0.002 0.000 1.260 11 I CB 1.059 39.059 38.000 -0.000 0.000 1.390 11 I HN 0.877 nan 8.210 nan 0.000 0.475 12 G N 4.365 113.173 108.800 0.013 0.000 3.226 12 G HA2 0.137 4.097 3.960 -0.000 0.000 0.685 12 G HA3 0.137 4.097 3.960 -0.000 0.000 0.685 12 G C -0.374 174.556 174.900 0.050 0.000 1.207 12 G CA -0.357 44.773 45.100 0.050 0.000 0.877 12 G HN 0.906 nan 8.290 nan 0.000 0.585 13 A N 1.506 124.380 122.820 0.090 0.000 2.842 13 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 13 A C 1.355 179.118 177.584 0.299 0.000 1.293 13 A CA 1.108 53.223 52.037 0.131 0.000 0.959 13 A CB -0.203 18.762 19.000 -0.058 0.000 1.119 13 A HN 2.080 nan 8.150 nan 0.000 0.564 14 G N -0.288 108.634 108.800 0.204 0.000 2.543 14 G HA2 0.446 4.406 3.960 -0.000 0.000 0.290 14 G HA3 0.446 4.406 3.960 -0.000 0.000 0.290 14 G C -1.418 173.557 174.900 0.125 0.000 1.310 14 G CA -1.220 43.974 45.100 0.157 0.000 1.025 14 G HN 0.080 nan 8.290 nan 0.000 0.502 15 P HA -0.130 nan 4.420 nan 0.000 0.216 15 P C 1.961 179.344 177.300 0.137 0.000 1.150 15 P CA 2.237 65.424 63.100 0.145 0.000 0.843 15 P CB 0.149 31.958 31.700 0.181 0.000 0.787 16 A N -0.276 122.613 122.820 0.115 0.000 1.872 16 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 16 A C 2.528 180.184 177.584 0.120 0.000 1.187 16 A CA 1.928 54.033 52.037 0.113 0.000 0.614 16 A CB -1.872 17.195 19.000 0.111 0.000 0.826 16 A HN 0.258 nan 8.150 nan 0.000 0.442 17 G N -0.384 108.484 108.800 0.113 0.000 2.440 17 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 17 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 17 G C 1.715 176.688 174.900 0.122 0.000 1.154 17 G CA 2.195 47.357 45.100 0.105 0.000 0.767 17 G HN 0.645 nan 8.290 nan 0.000 0.552 18 T N -1.094 113.547 114.554 0.145 0.000 2.896 18 T HA 0.033 4.383 4.350 -0.000 0.000 0.263 18 T C 2.293 177.210 174.700 0.362 0.000 1.050 18 T CA 1.001 63.219 62.100 0.196 0.000 1.140 18 T CB -0.284 68.634 68.868 0.085 0.000 0.877 18 T HN -0.001 nan 8.240 nan 0.000 0.457 19 V N 2.018 122.117 119.914 0.310 0.000 2.358 19 V HA -0.039 4.080 4.120 -0.000 0.000 0.246 19 V C 3.178 179.332 176.094 0.101 0.000 1.047 19 V CA 1.620 64.045 62.300 0.209 0.000 1.035 19 V CB -1.237 30.663 31.823 0.128 0.000 0.658 19 V HN 0.659 nan 8.190 nan 0.000 0.452 20 A N -0.160 122.728 122.820 0.113 0.000 1.898 20 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 20 A C 2.396 180.039 177.584 0.099 0.000 1.181 20 A CA 1.944 54.040 52.037 0.098 0.000 0.620 20 A CB -0.707 18.364 19.000 0.119 0.000 0.819 20 A HN 0.555 nan 8.150 nan 0.000 0.442 21 A N -0.895 121.996 122.820 0.117 0.000 1.930 21 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 21 A C 2.445 180.094 177.584 0.110 0.000 1.175 21 A CA 2.000 54.104 52.037 0.111 0.000 0.627 21 A CB -0.927 18.134 19.000 0.103 0.000 0.815 21 A HN 0.546 nan 8.150 nan 0.000 0.443 22 S N -0.580 115.193 115.700 0.122 0.000 2.383 22 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 22 S C 1.859 176.470 174.600 0.018 0.000 1.030 22 S CA 1.635 59.873 58.200 0.064 0.000 1.002 22 S CB -0.417 62.723 63.200 -0.101 0.000 0.829 22 S HN 0.481 nan 8.310 nan 0.000 0.467 23 L N 0.507 121.739 121.223 0.014 0.000 2.179 23 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 23 L C 2.395 179.302 176.870 0.061 0.000 1.096 23 L CA 0.483 55.333 54.840 0.017 0.000 0.779 23 L CB -0.310 41.754 42.059 0.008 0.000 0.922 23 L HN 0.190 nan 8.230 nan 0.000 0.443 24 V N 0.099 120.064 119.914 0.085 0.000 2.270 24 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 24 V C 2.303 178.504 176.094 0.179 0.000 1.043 24 V CA 2.162 64.541 62.300 0.132 0.000 1.014 24 V CB -0.720 31.173 31.823 0.117 0.000 0.645 24 V HN 0.594 nan 8.190 nan 0.000 0.447 25 N N 0.467 119.244 118.700 0.129 0.000 2.094 25 N HA -0.287 4.453 4.740 -0.000 0.000 0.191 25 N C 1.977 177.532 175.510 0.074 0.000 1.023 25 N CA 1.898 55.012 53.050 0.108 0.000 0.857 25 N CB -0.100 38.437 38.487 0.084 0.000 1.013 25 N HN 0.453 nan 8.380 nan 0.000 0.426 26 K N 0.304 120.739 120.400 0.058 0.000 2.281 26 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 26 K C 1.160 177.773 176.600 0.021 0.000 1.046 26 K CA 0.977 57.281 56.287 0.028 0.000 0.938 26 K CB 0.061 32.569 32.500 0.013 0.000 0.737 26 K HN 0.041 nan 8.250 nan 0.000 0.458 27 S N -0.337 115.403 115.700 0.066 0.000 2.710 27 S HA 0.130 4.600 4.470 -0.000 0.000 0.224 27 S C 0.841 175.341 174.600 -0.168 0.000 0.948 27 S CA 0.459 58.681 58.200 0.037 0.000 0.949 27 S CB 0.487 63.831 63.200 0.240 0.000 0.778 27 S HN 0.630 nan 8.310 nan 0.000 0.498 28 G N 0.957 109.691 108.800 -0.110 0.000 2.168 28 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 28 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 28 G C 0.137 174.904 174.900 -0.221 0.000 0.977 28 G CA 0.070 45.062 45.100 -0.181 0.000 0.659 28 G HN 0.503 nan 8.290 nan 0.000 0.533 29 F N 0.027 119.986 119.950 0.016 0.000 2.390 29 F HA 0.533 5.060 4.527 -0.000 0.000 0.307 29 F C 1.142 176.960 175.800 0.030 0.000 1.227 29 F CA 0.096 58.111 58.000 0.025 0.000 1.179 29 F CB 0.639 39.660 39.000 0.034 0.000 1.280 29 F HN -0.073 nan 8.300 nan 0.000 0.548 30 K N 1.494 122.066 120.400 0.286 0.000 2.281 30 K HA 0.517 4.837 4.320 -0.000 0.000 0.272 30 K C -1.595 175.092 176.600 0.145 0.000 1.048 30 K CA -0.414 55.968 56.287 0.159 0.000 0.898 30 K CB 1.166 33.740 32.500 0.123 0.000 1.128 30 K HN 0.451 nan 8.250 nan 0.000 0.460 31 V N 4.130 124.112 119.914 0.114 0.000 2.656 31 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 31 V C -1.608 174.520 176.094 0.057 0.000 1.051 31 V CA -0.686 61.671 62.300 0.096 0.000 0.893 31 V CB 1.730 33.619 31.823 0.109 0.000 0.999 31 V HN 0.823 nan 8.190 nan 0.000 0.426 32 K N 6.049 126.473 120.400 0.039 0.000 2.443 32 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 32 K C -1.538 175.050 176.600 -0.020 0.000 0.933 32 K CA -0.705 55.582 56.287 0.000 0.000 0.792 32 K CB 1.828 34.323 32.500 -0.008 0.000 1.185 32 K HN 0.769 nan 8.250 nan 0.000 0.425 33 I N 5.116 125.649 120.570 -0.062 0.000 2.321 33 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 33 I C -0.117 175.902 176.117 -0.163 0.000 0.998 33 I CA -1.200 60.042 61.300 -0.097 0.000 1.227 33 I CB 1.633 39.557 38.000 -0.125 0.000 1.368 33 I HN 0.330 nan 8.210 nan 0.000 0.466 34 V N 2.784 122.622 119.914 -0.127 0.000 2.348 34 V HA 0.482 4.602 4.120 -0.000 0.000 0.270 34 V C -0.252 175.750 176.094 -0.152 0.000 1.037 34 V CA -0.525 61.688 62.300 -0.146 0.000 0.872 34 V CB 1.041 32.811 31.823 -0.088 0.000 1.002 34 V HN 0.761 nan 8.190 nan 0.000 0.464 35 E N 4.176 124.231 120.200 -0.241 0.000 2.151 35 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 35 E C 0.678 177.239 176.600 -0.064 0.000 0.936 35 E CA -0.533 55.764 56.400 -0.172 0.000 0.777 35 E CB 1.947 31.440 29.700 -0.344 0.000 1.108 35 E HN 0.728 nan 8.360 nan 0.000 0.401 36 K N 3.189 123.594 120.400 0.010 0.000 2.439 36 K HA -0.010 4.310 4.320 -0.000 0.000 0.197 36 K C 0.036 176.684 176.600 0.079 0.000 1.041 36 K CA 0.755 57.065 56.287 0.038 0.000 0.970 36 K CB 0.293 32.820 32.500 0.045 0.000 0.773 36 K HN 0.589 nan 8.250 nan 0.000 0.479 37 Q N 0.608 120.489 119.800 0.136 0.000 2.297 37 Q HA 0.190 4.530 4.340 -0.000 0.000 0.269 37 Q C -1.184 174.939 176.000 0.204 0.000 1.051 37 Q CA -0.947 54.970 55.803 0.191 0.000 0.869 37 Q CB 1.781 30.681 28.738 0.269 0.000 1.346 37 Q HN -0.150 nan 8.270 nan 0.000 0.457 38 K N 0.818 121.321 120.400 0.172 0.000 2.249 38 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 38 K C -1.357 175.406 176.600 0.272 0.000 1.033 38 K CA 0.042 56.391 56.287 0.104 0.000 0.946 38 K CB 0.379 32.908 32.500 0.048 0.000 1.005 38 K HN 0.230 nan 8.250 nan 0.000 0.469 39 F N 4.654 124.432 119.950 -0.286 0.000 2.425 39 F HA 0.431 4.958 4.527 -0.000 0.000 0.331 39 F C -1.519 174.157 175.800 -0.207 0.000 1.085 39 F CA -2.818 55.035 58.000 -0.245 0.000 1.028 39 F CB 0.650 39.436 39.000 -0.357 0.000 1.177 39 F HN 0.567 nan 8.300 nan 0.000 0.487 40 P HA 0.234 nan 4.420 nan 0.000 0.272 40 P C -0.778 176.455 177.300 -0.112 0.000 1.240 40 P CA -0.379 62.643 63.100 -0.129 0.000 0.791 40 P CB 1.059 32.703 31.700 -0.093 0.000 0.978 41 R N 1.766 122.118 120.500 -0.248 0.000 2.515 41 R HA 0.268 4.608 4.340 -0.000 0.000 0.278 41 R C -1.946 174.278 176.300 -0.128 0.000 1.107 41 R CA -0.711 55.309 56.100 -0.133 0.000 0.945 41 R CB 0.558 30.769 30.300 -0.148 0.000 1.219 41 R HN 0.457 nan 8.270 nan 0.000 0.434 42 F N 4.717 124.581 119.950 -0.143 0.000 2.467 42 F HA 0.463 4.990 4.527 -0.000 0.000 0.362 42 F C -0.797 174.921 175.800 -0.136 0.000 1.090 42 F CA 0.239 58.147 58.000 -0.153 0.000 1.202 42 F CB 0.866 39.742 39.000 -0.207 0.000 1.113 42 F HN 0.200 nan 8.300 nan 0.000 0.541 43 V N 7.977 127.294 119.914 -0.995 0.000 2.925 43 V HA 0.420 4.540 4.120 -0.000 0.000 0.311 43 V C -0.801 174.667 176.094 -1.044 0.000 1.104 43 V CA -1.012 60.861 62.300 -0.710 0.000 0.954 43 V CB 2.072 33.709 31.823 -0.310 0.000 1.022 43 V HN 0.735 nan 8.190 nan 0.000 0.427 44 I N 4.343 124.556 120.570 -0.595 0.000 2.779 44 I HA 0.682 4.852 4.170 -0.000 0.000 0.285 44 I C 0.667 176.554 176.117 -0.383 0.000 1.134 44 I CA 1.526 62.544 61.300 -0.470 0.000 1.398 44 I CB 1.376 39.124 38.000 -0.420 0.000 1.404 44 I HN 1.033 nan 8.210 nan 0.000 0.587 45 G N 5.462 114.037 108.800 -0.374 0.000 2.459 45 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.273 45 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.273 45 G C -0.116 174.609 174.900 -0.292 0.000 1.070 45 G CA -0.137 44.770 45.100 -0.322 0.000 1.287 45 G HN 0.694 nan 8.290 nan 0.000 0.642 46 E N -0.093 119.943 120.200 -0.273 0.000 2.465 46 E HA 0.211 4.561 4.350 -0.000 0.000 0.209 46 E C 1.065 177.579 176.600 -0.143 0.000 0.951 46 E CA 0.318 56.626 56.400 -0.153 0.000 0.997 46 E CB 0.990 30.775 29.700 0.142 0.000 1.025 46 E HN 0.318 nan 8.360 nan 0.000 0.500 47 S N 1.238 116.825 115.700 -0.187 0.000 2.422 47 S HA 0.325 4.795 4.470 -0.000 0.000 0.298 47 S C -0.561 173.954 174.600 -0.141 0.000 1.118 47 S CA -0.665 57.461 58.200 -0.123 0.000 1.083 47 S CB 0.111 63.243 63.200 -0.113 0.000 0.971 47 S HN -0.025 nan 8.310 nan 0.000 0.478 48 L N 4.446 125.590 121.223 -0.132 0.000 2.431 48 L HA 0.605 4.945 4.340 -0.000 0.000 0.260 48 L C 0.074 176.867 176.870 -0.130 0.000 1.098 48 L CA -0.302 54.438 54.840 -0.167 0.000 0.800 48 L CB 0.540 42.474 42.059 -0.208 0.000 1.210 48 L HN 0.565 nan 8.230 nan 0.000 0.465 49 L N 1.445 122.551 121.223 -0.196 0.000 2.334 49 L HA 0.380 4.720 4.340 -0.000 0.000 0.276 49 L C -1.547 175.104 176.870 -0.365 0.000 1.014 49 L CA -1.611 53.068 54.840 -0.269 0.000 0.815 49 L CB 1.664 43.569 42.059 -0.256 0.000 1.268 49 L HN 0.358 nan 8.230 nan 0.000 0.428 50 P HA -0.214 nan 4.420 nan 0.000 0.217 50 P C 1.410 178.514 177.300 -0.327 0.000 1.151 50 P CA 1.101 63.961 63.100 -0.399 0.000 0.849 50 P CB 0.115 31.624 31.700 -0.320 0.000 0.787 51 R N 0.599 120.866 120.500 -0.388 0.000 2.119 51 R HA -0.159 4.181 4.340 -0.000 0.000 0.246 51 R C 1.068 177.150 176.300 -0.363 0.000 1.146 51 R CA 1.530 57.324 56.100 -0.510 0.000 0.962 51 R CB -1.764 28.166 30.300 -0.617 0.000 0.863 51 R HN 0.376 nan 8.270 nan 0.000 0.442 55 H N 0.485 119.491 119.070 -0.106 0.000 2.436 55 H HA 0.061 4.617 4.556 -0.000 0.000 0.294 55 H C 2.002 177.278 175.328 -0.086 0.000 1.048 55 H CA 0.745 56.744 56.048 -0.082 0.000 1.353 55 H CB 0.395 30.120 29.762 -0.060 0.000 1.414 55 H HN 0.049 nan 8.280 nan 0.000 0.536 56 L N 1.433 122.672 121.223 0.028 0.000 2.093 56 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 56 L C 2.124 178.997 176.870 0.005 0.000 1.085 56 L CA 1.463 56.340 54.840 0.061 0.000 0.755 56 L CB -0.720 41.410 42.059 0.119 0.000 0.904 56 L HN 0.159 nan 8.230 nan 0.000 0.435 57 D N -0.582 119.802 120.400 -0.027 0.000 2.097 57 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 57 D C 2.141 178.447 176.300 0.009 0.000 0.984 57 D CA 1.388 55.413 54.000 0.042 0.000 0.826 57 D CB 0.133 41.010 40.800 0.128 0.000 0.973 57 D HN 0.444 nan 8.370 nan 0.000 0.460 58 E N -0.410 119.779 120.200 -0.019 0.000 2.110 58 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 58 E C 1.712 178.246 176.600 -0.110 0.000 0.988 58 E CA 1.182 57.560 56.400 -0.037 0.000 0.804 58 E CB -0.225 29.465 29.700 -0.017 0.000 0.745 58 E HN 0.262 nan 8.360 nan 0.000 0.458 59 A N 0.158 122.842 122.820 -0.227 0.000 2.235 59 A HA 0.189 4.509 4.320 -0.000 0.000 0.208 59 A C 1.699 178.977 177.584 -0.510 0.000 1.172 59 A CA 0.857 52.587 52.037 -0.510 0.000 0.786 59 A CB -0.692 17.713 19.000 -0.991 0.000 0.804 59 A HN 0.494 nan 8.150 nan 0.000 0.479 60 G N -1.731 106.943 108.800 -0.211 0.000 2.249 60 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 60 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 60 G C 0.213 175.181 174.900 0.112 0.000 1.036 60 G CA 0.559 45.636 45.100 -0.038 0.000 0.824 60 G HN 0.380 nan 8.290 nan 0.000 0.504 61 F N -1.094 118.877 119.950 0.035 0.000 2.695 61 F HA 0.386 4.913 4.527 -0.000 0.000 0.303 61 F C 2.121 177.931 175.800 0.016 0.000 1.091 61 F CA -0.117 57.886 58.000 0.004 0.000 1.300 61 F CB 0.020 39.000 39.000 -0.033 0.000 1.071 61 F HN 0.307 nan 8.300 nan 0.000 0.578 62 L N -0.707 120.660 121.223 0.238 0.000 2.416 62 L HA 0.085 4.425 4.340 -0.000 0.000 0.216 62 L C 1.758 178.771 176.870 0.239 0.000 1.098 62 L CA 1.131 56.119 54.840 0.246 0.000 0.840 62 L CB -0.236 41.970 42.059 0.245 0.000 0.981 62 L HN -0.221 nan 8.230 nan 0.000 0.462 63 D N 0.098 120.613 120.400 0.191 0.000 2.183 63 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 63 D C 2.203 178.566 176.300 0.104 0.000 0.969 63 D CA 1.192 55.291 54.000 0.164 0.000 0.842 63 D CB 0.235 41.116 40.800 0.135 0.000 0.957 63 D HN 0.467 nan 8.370 nan 0.000 0.484 64 A N 0.145 123.012 122.820 0.078 0.000 1.930 64 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 64 A C 2.438 179.989 177.584 -0.054 0.000 1.175 64 A CA 0.952 52.994 52.037 0.008 0.000 0.627 64 A CB -0.528 18.468 19.000 -0.006 0.000 0.815 64 A HN 0.144 nan 8.150 nan 0.000 0.443 65 V N 0.134 120.010 119.914 -0.065 0.000 2.358 65 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 65 V C 2.409 178.316 176.094 -0.310 0.000 1.047 65 V CA 2.262 64.436 62.300 -0.210 0.000 1.035 65 V CB -0.624 31.006 31.823 -0.321 0.000 0.658 65 V HN 0.542 nan 8.190 nan 0.000 0.452 66 K N 0.440 120.798 120.400 -0.071 0.000 2.103 66 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 66 K C 2.261 178.862 176.600 0.002 0.000 1.048 66 K CA 1.489 57.851 56.287 0.124 0.000 0.930 66 K CB -0.456 32.253 32.500 0.349 0.000 0.716 66 K HN 0.472 nan 8.250 nan 0.000 0.444 67 A N 1.334 124.134 122.820 -0.033 0.000 2.024 67 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 67 A C 1.954 179.435 177.584 -0.171 0.000 1.164 67 A CA 1.319 53.318 52.037 -0.064 0.000 0.643 67 A CB -0.270 18.702 19.000 -0.046 0.000 0.806 67 A HN 0.232 nan 8.150 nan 0.000 0.451 68 Q N -1.486 118.122 119.800 -0.320 0.000 2.369 68 Q HA 0.035 4.375 4.340 -0.000 0.000 0.206 68 Q C 1.369 176.975 176.000 -0.657 0.000 0.963 68 Q CA 0.869 56.316 55.803 -0.594 0.000 0.894 68 Q CB -0.349 27.788 28.738 -1.002 0.000 0.965 68 Q HN 0.990 nan 8.270 nan 0.000 0.475 69 G N 1.231 109.785 108.800 -0.409 0.000 2.198 69 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 69 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 69 G C -0.122 174.685 174.900 -0.154 0.000 1.025 69 G CA 0.057 45.043 45.100 -0.190 0.000 0.769 69 G HN 0.199 nan 8.290 nan 0.000 0.507 70 F N -0.210 119.704 119.950 -0.060 0.000 2.628 70 F HA 0.310 4.837 4.527 -0.000 0.000 0.346 70 F C 1.209 177.163 175.800 0.257 0.000 1.188 70 F CA 0.320 58.336 58.000 0.026 0.000 1.376 70 F CB 0.430 39.367 39.000 -0.106 0.000 1.104 70 F HN 0.283 nan 8.300 nan 0.000 0.616 71 Q N 2.238 122.324 119.800 0.477 0.000 2.255 71 Q HA 0.042 4.382 4.340 -0.000 0.000 0.280 71 Q C -0.725 175.542 176.000 0.445 0.000 1.068 71 Q CA 0.126 56.150 55.803 0.369 0.000 0.911 71 Q CB 0.349 29.265 28.738 0.298 0.000 1.157 71 Q HN 0.540 nan 8.270 nan 0.000 0.380 72 Q N 2.799 122.791 119.800 0.320 0.000 2.394 72 Q HA 0.171 4.511 4.340 -0.000 0.000 0.248 72 Q C -0.733 175.313 176.000 0.077 0.000 0.992 72 Q CA 0.114 56.074 55.803 0.261 0.000 0.888 72 Q CB 0.870 29.649 28.738 0.068 0.000 1.257 72 Q HN 0.443 nan 8.270 nan 0.000 0.462 73 K N 1.671 122.206 120.400 0.225 0.000 2.502 73 K HA 0.265 4.585 4.320 -0.000 0.000 0.254 73 K C -0.960 176.002 176.600 0.603 0.000 0.947 73 K CA -0.350 56.089 56.287 0.253 0.000 0.834 73 K CB 0.693 33.360 32.500 0.278 0.000 1.112 73 K HN 0.467 nan 8.250 nan 0.000 0.427 74 F N 1.462 121.548 119.950 0.227 0.000 2.682 74 F HA 0.376 4.903 4.527 -0.000 0.000 0.308 74 F C 0.857 176.606 175.800 -0.085 0.000 1.093 74 F CA -0.471 57.672 58.000 0.238 0.000 1.244 74 F CB 1.206 40.282 39.000 0.126 0.000 1.052 74 F HN 0.687 nan 8.300 nan 0.000 0.573 75 G N -0.548 108.076 108.800 -0.295 0.000 2.441 75 G HA2 0.583 4.543 3.960 -0.000 0.000 0.294 75 G HA3 0.583 4.543 3.960 -0.000 0.000 0.294 75 G C -2.036 172.459 174.900 -0.674 0.000 1.393 75 G CA -0.183 44.288 45.100 -1.048 0.000 0.796 75 G HN 0.202 nan 8.290 nan 0.000 0.494 76 A N -0.059 122.421 122.820 -0.566 0.000 2.350 76 A HA 0.888 5.208 4.320 -0.000 0.000 0.324 76 A C -0.427 176.955 177.584 -0.337 0.000 1.118 76 A CA -0.637 51.199 52.037 -0.336 0.000 0.783 76 A CB 1.862 20.747 19.000 -0.192 0.000 1.236 76 A HN 0.815 nan 8.150 nan 0.000 0.457 77 K N 2.265 122.359 120.400 -0.509 0.000 2.507 77 K HA 0.599 4.919 4.320 -0.000 0.000 0.252 77 K C -1.972 174.361 176.600 -0.444 0.000 0.943 77 K CA -0.328 55.755 56.287 -0.339 0.000 0.808 77 K CB 0.832 33.247 32.500 -0.141 0.000 1.142 77 K HN 0.532 nan 8.250 nan 0.000 0.426 78 F N 2.703 122.744 119.950 0.150 0.000 2.443 78 F HA 0.499 5.026 4.527 0.000 0.000 0.335 78 F C -0.134 175.881 175.800 0.360 0.000 1.104 78 F CA -0.926 57.256 58.000 0.303 0.000 1.013 78 F CB 1.924 41.182 39.000 0.430 0.000 1.136 78 F HN 0.008 nan 8.300 nan 0.000 0.470 79 V N 3.365 123.552 119.914 0.455 0.000 2.577 79 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 79 V C -0.721 175.373 176.094 -0.001 0.000 1.042 79 V CA -0.873 61.502 62.300 0.125 0.000 0.872 79 V CB 2.089 33.777 31.823 -0.225 0.000 0.998 79 V HN 0.740 nan 8.190 nan 0.000 0.423 80 R N 3.382 123.698 120.500 -0.308 0.000 2.487 80 R HA 0.564 4.904 4.340 -0.000 0.000 0.288 80 R C 0.825 176.946 176.300 -0.298 0.000 1.394 80 R CA 0.632 56.469 56.100 -0.439 0.000 1.155 80 R CB 0.919 30.646 30.300 -0.954 0.000 1.156 80 R HN 1.071 nan 8.270 nan 0.000 0.553 81 G N 3.662 112.372 108.800 -0.151 0.000 2.675 81 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.312 81 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.312 81 G C 0.408 175.266 174.900 -0.069 0.000 1.186 81 G CA 0.493 45.543 45.100 -0.083 0.000 0.965 81 G HN 0.502 nan 8.290 nan 0.000 0.548 82 K N 2.040 122.398 120.400 -0.070 0.000 2.373 82 K HA 0.230 4.550 4.320 -0.000 0.000 0.200 82 K C 0.697 177.273 176.600 -0.040 0.000 1.054 82 K CA 0.299 56.567 56.287 -0.033 0.000 1.065 82 K CB 0.671 33.166 32.500 -0.008 0.000 0.886 82 K HN 0.739 nan 8.250 nan 0.000 0.546 83 E N 1.534 121.675 120.200 -0.098 0.000 2.384 83 E HA 0.206 4.556 4.350 -0.000 0.000 0.266 83 E C -0.212 176.424 176.600 0.059 0.000 1.012 83 E CA 0.291 56.658 56.400 -0.055 0.000 0.901 83 E CB 0.883 30.459 29.700 -0.207 0.000 0.967 83 E HN 0.038 nan 8.360 nan 0.000 0.435 84 I N 1.568 122.248 120.570 0.184 0.000 2.533 84 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 84 I C -0.684 175.562 176.117 0.215 0.000 1.056 84 I CA -0.944 60.487 61.300 0.219 0.000 1.057 84 I CB 1.994 40.045 38.000 0.086 0.000 1.240 84 I HN 0.492 nan 8.210 nan 0.000 0.423 85 A N 4.203 127.148 122.820 0.209 0.000 2.536 85 A HA 0.439 4.759 4.320 -0.000 0.000 0.329 85 A C -0.844 176.648 177.584 -0.153 0.000 1.321 85 A CA -0.475 51.498 52.037 -0.107 0.000 0.804 85 A CB 0.355 19.153 19.000 -0.337 0.000 1.126 85 A HN 0.727 nan 8.150 nan 0.000 0.480 86 D N 1.344 121.597 120.400 -0.244 0.000 2.277 86 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 86 D C -1.033 175.025 176.300 -0.404 0.000 1.134 86 D CA 0.321 54.195 54.000 -0.210 0.000 0.863 86 D CB 0.325 41.047 40.800 -0.132 0.000 1.143 86 D HN 0.298 nan 8.370 nan 0.000 0.458 87 F N 3.165 123.024 119.950 -0.151 0.000 2.402 87 F HA 0.290 4.817 4.527 -0.000 0.000 0.355 87 F C 0.552 176.214 175.800 -0.231 0.000 1.123 87 F CA -1.030 56.875 58.000 -0.159 0.000 1.021 87 F CB 1.100 40.023 39.000 -0.127 0.000 1.160 87 F HN 0.258 nan 8.300 nan 0.000 0.451 88 N N 3.451 122.146 118.700 -0.008 0.000 2.426 88 N HA 0.126 4.866 4.740 -0.000 0.000 0.257 88 N C 0.638 176.198 175.510 0.084 0.000 1.002 88 N CA -0.251 52.780 53.050 -0.031 0.000 0.942 88 N CB 0.455 38.944 38.487 0.003 0.000 1.112 88 N HN 0.346 nan 8.380 nan 0.000 0.499 89 F N 1.345 121.379 119.950 0.141 0.000 2.373 89 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 89 F C 2.243 178.090 175.800 0.078 0.000 1.080 89 F CA 0.582 58.657 58.000 0.125 0.000 1.417 89 F CB -0.505 38.586 39.000 0.153 0.000 1.070 89 F HN 0.457 nan 8.300 nan 0.000 0.546 90 S N -1.595 114.226 115.700 0.201 0.000 2.522 90 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 90 S C 0.541 175.181 174.600 0.067 0.000 0.986 90 S CA 0.486 58.740 58.200 0.089 0.000 0.929 90 S CB -0.226 62.982 63.200 0.013 0.000 0.769 90 S HN 0.239 nan 8.310 nan 0.000 0.529 91 D N 1.874 122.332 120.400 0.095 0.000 2.434 91 D HA 0.277 4.917 4.640 -0.000 0.000 0.275 91 D C -0.239 176.131 176.300 0.117 0.000 1.172 91 D CA -0.462 53.584 54.000 0.077 0.000 0.916 91 D CB 0.096 40.928 40.800 0.053 0.000 1.041 91 D HN 0.389 nan 8.370 nan 0.000 0.501 92 Q N 0.818 120.682 119.800 0.107 0.000 2.683 92 Q HA 0.378 4.718 4.340 -0.000 0.000 0.302 92 Q C -0.202 175.884 176.000 0.143 0.000 1.042 92 Q CA -0.981 54.909 55.803 0.145 0.000 0.773 92 Q CB 0.943 29.771 28.738 0.151 0.000 1.508 92 Q HN 0.182 nan 8.270 nan 0.000 0.459 93 F N 0.950 120.913 119.950 0.022 0.000 2.147 93 F HA 0.209 4.736 4.527 -0.000 0.000 0.291 93 F C 0.510 176.299 175.800 -0.017 0.000 1.093 93 F CA 0.601 58.612 58.000 0.018 0.000 1.263 93 F CB 0.447 39.474 39.000 0.045 0.000 1.036 93 F HN 0.503 nan 8.300 nan 0.000 0.481 94 S N 1.036 116.765 115.700 0.047 0.000 2.652 94 S HA 0.178 4.648 4.470 -0.000 0.000 0.270 94 S C -0.396 174.050 174.600 -0.257 0.000 1.243 94 S CA -0.828 57.301 58.200 -0.118 0.000 0.999 94 S CB 0.541 63.739 63.200 -0.002 0.000 0.973 94 S HN 0.183 nan 8.310 nan 0.000 0.544 95 N N 0.935 119.463 118.700 -0.287 0.000 2.482 95 N HA 0.608 5.348 4.740 -0.000 0.000 0.260 95 N C 0.475 175.672 175.510 -0.522 0.000 1.236 95 N CA 0.599 53.464 53.050 -0.308 0.000 0.938 95 N CB 0.742 39.098 38.487 -0.218 0.000 1.128 95 N HN 0.922 nan 8.380 nan 0.000 0.448 96 G N -0.283 108.261 108.800 -0.426 0.000 2.353 96 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.424 96 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.424 96 G C -1.522 173.262 174.900 -0.194 0.000 1.320 96 G CA -1.111 43.726 45.100 -0.439 0.000 0.995 96 G HN 0.388 nan 8.290 nan 0.000 0.580 97 W N 0.890 122.145 121.300 -0.076 0.000 2.148 97 W HA 0.392 5.052 4.660 -0.000 0.000 0.347 97 W C 1.465 177.946 176.519 -0.064 0.000 1.288 97 W CA 1.107 58.403 57.345 -0.082 0.000 1.252 97 W CB 0.620 29.976 29.460 -0.174 0.000 1.156 97 W HN 0.754 nan 8.180 nan 0.000 0.580 98 N N 1.491 120.336 118.700 0.241 0.000 2.197 98 N HA 0.086 4.826 4.740 -0.000 0.000 0.228 98 N C -1.102 174.652 175.510 0.406 0.000 1.212 98 N CA -0.423 52.777 53.050 0.249 0.000 0.883 98 N CB -0.102 38.481 38.487 0.160 0.000 1.107 98 N HN 0.513 nan 8.380 nan 0.000 0.519 99 W N -1.290 120.114 121.300 0.174 0.000 3.275 99 W HA 0.629 5.289 4.660 -0.000 0.000 0.306 99 W C -1.716 174.793 176.519 -0.016 0.000 1.259 99 W CA -0.626 56.841 57.345 0.203 0.000 1.194 99 W CB 0.579 30.126 29.460 0.146 0.000 1.375 99 W HN -0.118 nan 8.180 nan 0.000 0.564 100 T N -0.022 114.537 114.554 0.008 0.000 2.646 100 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 100 T C -1.994 172.591 174.700 -0.192 0.000 1.363 100 T CA -0.235 61.504 62.100 -0.601 0.000 1.056 100 T CB 0.657 69.284 68.868 -0.402 0.000 1.779 100 T HN 0.504 nan 8.240 nan 0.000 0.459 101 W N 1.672 123.028 121.300 0.092 0.000 2.882 101 W HA 0.563 5.223 4.660 0.000 0.000 0.345 101 W C -0.549 175.977 176.519 0.011 0.000 1.125 101 W CA -0.652 56.775 57.345 0.137 0.000 1.167 101 W CB 1.484 31.032 29.460 0.148 0.000 1.431 101 W HN 0.534 nan 8.180 nan 0.000 0.543 102 Q N 2.021 122.017 119.800 0.326 0.000 2.241 102 Q HA 0.498 4.838 4.340 -0.000 0.000 0.254 102 Q C -0.280 175.812 176.000 0.152 0.000 0.917 102 Q CA -0.634 55.304 55.803 0.225 0.000 0.919 102 Q CB 2.343 31.254 28.738 0.288 0.000 1.237 102 Q HN 0.376 nan 8.270 nan 0.000 0.434 103 V N -0.900 118.958 119.914 -0.093 0.000 2.711 103 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 103 V C -2.905 172.798 176.094 -0.651 0.000 1.097 103 V CA -2.670 59.249 62.300 -0.635 0.000 0.906 103 V CB 2.112 33.217 31.823 -1.196 0.000 1.015 103 V HN 0.457 nan 8.190 nan 0.000 0.427 104 P HA 0.375 nan 4.420 nan 0.000 0.271 104 P C 0.553 177.630 177.300 -0.372 0.000 1.226 104 P CA -0.215 62.479 63.100 -0.677 0.000 0.765 104 P CB 0.689 32.025 31.700 -0.606 0.000 0.835 105 R N 3.100 123.400 120.500 -0.333 0.000 2.152 105 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 105 R C 2.259 178.415 176.300 -0.240 0.000 1.117 105 R CA 1.527 57.467 56.100 -0.267 0.000 0.981 105 R CB -1.396 28.700 30.300 -0.341 0.000 0.870 105 R HN 0.615 nan 8.270 nan 0.000 0.451 106 G N 1.847 110.498 108.800 -0.249 0.000 2.514 106 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 106 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 106 G C 1.246 176.023 174.900 -0.204 0.000 1.198 106 G CA 0.783 45.737 45.100 -0.243 0.000 0.780 106 G HN 0.307 nan 8.290 nan 0.000 0.565 107 N N -0.028 118.625 118.700 -0.079 0.000 2.216 107 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 107 N C 1.772 177.324 175.510 0.069 0.000 1.017 107 N CA 0.595 53.660 53.050 0.024 0.000 0.861 107 N CB -0.529 38.050 38.487 0.153 0.000 0.986 107 N HN 0.339 nan 8.380 nan 0.000 0.428 108 F N 2.329 122.180 119.950 -0.166 0.000 2.075 108 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 108 F C 1.569 177.249 175.800 -0.200 0.000 1.113 108 F CA 1.527 59.365 58.000 -0.270 0.000 1.218 108 F CB -0.116 38.573 39.000 -0.518 0.000 0.984 108 F HN -0.071 nan 8.300 nan 0.000 0.472 109 D N -0.044 120.246 120.400 -0.183 0.000 2.224 109 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 109 D C 2.113 178.300 176.300 -0.188 0.000 0.965 109 D CA 0.938 54.796 54.000 -0.238 0.000 0.852 109 D CB -0.322 40.333 40.800 -0.241 0.000 0.947 109 D HN 0.350 nan 8.370 nan 0.000 0.494 110 K N 0.488 120.763 120.400 -0.209 0.000 2.007 110 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 110 K C 1.856 178.415 176.600 -0.069 0.000 1.047 110 K CA 1.352 57.633 56.287 -0.008 0.000 0.937 110 K CB -0.034 32.437 32.500 -0.048 0.000 0.718 110 K HN -0.092 nan 8.250 nan 0.000 0.438 111 T N 1.863 116.325 114.554 -0.153 0.000 2.685 111 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 111 T C 1.687 176.190 174.700 -0.328 0.000 1.034 111 T CA 1.494 63.476 62.100 -0.196 0.000 1.149 111 T CB -0.193 68.570 68.868 -0.174 0.000 0.860 111 T HN 0.062 nan 8.240 nan 0.000 0.449 112 L N 0.904 121.824 121.223 -0.505 0.000 2.027 112 L HA 0.106 4.446 4.340 -0.000 0.000 0.206 112 L C 2.831 179.348 176.870 -0.588 0.000 1.074 112 L CA 1.662 56.025 54.840 -0.795 0.000 0.745 112 L CB -1.244 40.339 42.059 -0.793 0.000 0.898 112 L HN 0.250 nan 8.230 nan 0.000 0.433 113 A N -0.705 121.991 122.820 -0.207 0.000 1.902 113 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 113 A C 2.001 179.580 177.584 -0.008 0.000 1.181 113 A CA 1.850 53.879 52.037 -0.015 0.000 0.623 113 A CB -0.687 18.478 19.000 0.275 0.000 0.818 113 A HN 0.397 nan 8.150 nan 0.000 0.443 114 D N -0.621 119.780 120.400 0.001 0.000 2.144 114 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 114 D C 1.902 178.183 176.300 -0.032 0.000 0.984 114 D CA 1.575 55.579 54.000 0.007 0.000 0.834 114 D CB -0.232 40.565 40.800 -0.005 0.000 0.955 114 D HN 0.567 nan 8.370 nan 0.000 0.465 115 E N 0.973 121.102 120.200 -0.118 0.000 2.047 115 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 115 E C 1.903 178.534 176.600 0.052 0.000 0.987 115 E CA 1.435 57.800 56.400 -0.058 0.000 0.799 115 E CB -0.449 29.176 29.700 -0.125 0.000 0.752 115 E HN 0.123 nan 8.360 nan 0.000 0.449 116 A N 1.057 123.882 122.820 0.008 0.000 1.892 116 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 116 A C 2.485 180.123 177.584 0.091 0.000 1.188 116 A CA 2.681 54.812 52.037 0.157 0.000 0.631 116 A CB -1.244 17.833 19.000 0.129 0.000 0.822 116 A HN 0.413 nan 8.150 nan 0.000 0.447 117 A N -0.668 122.178 122.820 0.045 0.000 1.858 117 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 117 A C 2.254 179.863 177.584 0.043 0.000 1.190 117 A CA 1.723 53.782 52.037 0.036 0.000 0.617 117 A CB -0.631 18.389 19.000 0.034 0.000 0.827 117 A HN 0.518 nan 8.150 nan 0.000 0.443 118 R N -0.511 120.015 120.500 0.043 0.000 2.174 118 R HA -0.245 4.095 4.340 -0.000 0.000 0.253 118 R C 2.172 178.504 176.300 0.053 0.000 1.165 118 R CA 2.098 58.224 56.100 0.043 0.000 0.984 118 R CB -0.267 30.057 30.300 0.040 0.000 0.873 118 R HN 0.725 nan 8.270 nan 0.000 0.456 119 Q N -1.839 118.005 119.800 0.073 0.000 2.378 119 Q HA -0.007 4.333 4.340 -0.000 0.000 0.205 119 Q C 0.799 176.836 176.000 0.062 0.000 0.954 119 Q CA 0.922 56.775 55.803 0.082 0.000 0.901 119 Q CB 0.550 29.367 28.738 0.131 0.000 0.981 119 Q HN 0.665 nan 8.270 nan 0.000 0.483 120 G N -0.791 108.041 108.800 0.054 0.000 2.260 120 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.179 120 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.179 120 G C -0.077 174.849 174.900 0.043 0.000 1.002 120 G CA -0.081 45.044 45.100 0.042 0.000 0.677 120 G HN 0.143 nan 8.290 nan 0.000 0.486 121 V N 1.967 121.912 119.914 0.052 0.000 2.740 121 V HA 0.367 4.487 4.120 -0.000 0.000 0.303 121 V C 0.528 176.629 176.094 0.011 0.000 1.054 121 V CA 0.530 62.855 62.300 0.041 0.000 1.106 121 V CB 1.575 33.429 31.823 0.052 0.000 0.957 121 V HN 0.391 nan 8.190 nan 0.000 0.486 122 D N 4.569 124.967 120.400 -0.003 0.000 2.441 122 D HA 0.235 4.875 4.640 -0.000 0.000 0.221 122 D C -0.457 175.794 176.300 -0.082 0.000 1.156 122 D CA -0.116 53.867 54.000 -0.028 0.000 0.896 122 D CB 0.813 41.603 40.800 -0.017 0.000 1.028 122 D HN 0.223 nan 8.370 nan 0.000 0.509 123 V N 4.345 124.184 119.914 -0.124 0.000 2.383 123 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 123 V C 0.359 176.227 176.094 -0.376 0.000 1.036 123 V CA -0.613 61.511 62.300 -0.293 0.000 0.889 123 V CB 1.230 32.854 31.823 -0.332 0.000 0.985 123 V HN 0.506 nan 8.190 nan 0.000 0.459 124 E N 3.877 123.802 120.200 -0.457 0.000 2.216 124 E HA 0.459 4.809 4.350 -0.000 0.000 0.260 124 E C -1.592 174.752 176.600 -0.426 0.000 0.880 124 E CA -0.530 55.667 56.400 -0.338 0.000 0.765 124 E CB 1.225 30.827 29.700 -0.164 0.000 1.174 124 E HN 0.622 nan 8.360 nan 0.000 0.417 125 Y N 1.656 121.870 120.300 -0.143 0.000 2.480 125 Y HA 0.182 4.732 4.550 -0.000 0.000 0.323 125 Y C 0.697 176.538 175.900 -0.099 0.000 1.267 125 Y CA -0.420 57.575 58.100 -0.176 0.000 1.336 125 Y CB 0.837 39.170 38.460 -0.212 0.000 1.361 125 Y HN 0.568 nan 8.280 nan 0.000 0.518 126 E N -1.056 119.207 120.200 0.105 0.000 2.360 126 E HA -0.134 4.216 4.350 -0.000 0.000 0.238 126 E C -1.295 175.317 176.600 0.020 0.000 1.186 126 E CA 0.443 56.877 56.400 0.056 0.000 0.719 126 E CB -1.980 27.753 29.700 0.055 0.000 1.236 126 E HN 0.339 nan 8.360 nan 0.000 0.386 127 V N -2.637 117.275 119.914 -0.003 0.000 2.555 127 V HA 0.694 4.814 4.120 -0.000 0.000 0.283 127 V C 0.409 176.489 176.094 -0.022 0.000 1.020 127 V CA -0.271 62.018 62.300 -0.019 0.000 0.883 127 V CB 1.758 33.559 31.823 -0.037 0.000 1.030 127 V HN 0.227 nan 8.190 nan 0.000 0.448 128 G N 2.870 111.664 108.800 -0.011 0.000 2.348 128 G HA2 0.558 4.518 3.960 -0.000 0.000 0.312 128 G HA3 0.558 4.518 3.960 -0.000 0.000 0.312 128 G C -0.273 174.617 174.900 -0.018 0.000 1.126 128 G CA -0.789 44.306 45.100 -0.009 0.000 0.865 128 G HN 0.874 nan 8.290 nan 0.000 0.474 129 V N 1.389 121.290 119.914 -0.021 0.000 2.694 129 V HA 0.143 4.263 4.120 -0.000 0.000 0.306 129 V C 1.466 177.542 176.094 -0.031 0.000 1.054 129 V CA 1.291 63.573 62.300 -0.030 0.000 1.161 129 V CB 1.437 33.242 31.823 -0.031 0.000 0.916 129 V HN 0.932 nan 8.190 nan 0.000 0.490 130 T N 1.967 116.496 114.554 -0.041 0.000 2.969 130 T HA 0.214 4.564 4.350 -0.000 0.000 0.258 130 T C -0.208 174.455 174.700 -0.062 0.000 0.962 130 T CA 0.421 62.494 62.100 -0.044 0.000 0.903 130 T CB -0.001 68.845 68.868 -0.038 0.000 1.177 130 T HN 0.836 nan 8.240 nan 0.000 0.511 131 D N -0.266 120.094 120.400 -0.068 0.000 2.706 131 D HA 0.462 5.102 4.640 -0.000 0.000 0.225 131 D C -1.655 174.595 176.300 -0.083 0.000 1.241 131 D CA -0.499 53.450 54.000 -0.085 0.000 0.784 131 D CB 1.518 42.271 40.800 -0.079 0.000 1.521 131 D HN 0.177 nan 8.370 nan 0.000 0.461 132 I N 1.929 122.456 120.570 -0.073 0.000 2.499 132 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 132 I C -0.741 175.352 176.117 -0.040 0.000 1.048 132 I CA -0.938 60.297 61.300 -0.107 0.000 1.062 132 I CB 1.995 39.938 38.000 -0.095 0.000 1.238 132 I HN 0.097 nan 8.210 nan 0.000 0.426 133 K N 5.039 125.351 120.400 -0.148 0.000 2.358 133 K HA 0.578 4.898 4.320 -0.000 0.000 0.260 133 K C -1.288 175.223 176.600 -0.148 0.000 0.956 133 K CA -0.249 56.018 56.287 -0.033 0.000 0.834 133 K CB 1.139 33.639 32.500 -0.000 0.000 1.102 133 K HN 0.225 nan 8.250 nan 0.000 0.431 134 F N 3.528 123.546 119.950 0.112 0.000 2.410 134 F HA 0.386 4.913 4.527 0.000 0.000 0.349 134 F C -0.281 175.611 175.800 0.154 0.000 1.117 134 F CA -0.595 57.445 58.000 0.068 0.000 1.104 134 F CB 0.761 39.731 39.000 -0.050 0.000 1.122 134 F HN 0.358 nan 8.300 nan 0.000 0.483 135 F N 3.766 123.827 119.950 0.185 0.000 2.434 135 F HA 0.581 5.108 4.527 0.000 0.000 0.367 135 F C 0.500 176.382 175.800 0.136 0.000 1.093 135 F CA -0.331 57.745 58.000 0.127 0.000 1.085 135 F CB 0.251 39.296 39.000 0.075 0.000 1.322 135 F HN 0.699 nan 8.300 nan 0.000 0.452 136 G N 4.115 112.742 108.800 -0.288 0.000 2.596 136 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.304 136 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.304 136 G C 0.899 175.811 174.900 0.019 0.000 1.189 136 G CA 0.725 45.706 45.100 -0.199 0.000 0.986 136 G HN 1.233 nan 8.290 nan 0.000 0.548 137 T N -1.419 113.190 114.554 0.092 0.000 3.069 137 T HA 0.369 4.719 4.350 -0.000 0.000 0.252 137 T C 0.383 175.253 174.700 0.284 0.000 1.053 137 T CA 1.032 63.242 62.100 0.183 0.000 0.964 137 T CB 0.231 69.260 68.868 0.268 0.000 1.005 137 T HN 0.512 nan 8.240 nan 0.000 0.532 138 D N 2.536 123.098 120.400 0.269 0.000 2.294 138 D HA 0.519 5.159 4.640 -0.000 0.000 0.250 138 D C -0.136 176.273 176.300 0.183 0.000 1.058 138 D CA -0.030 54.116 54.000 0.243 0.000 0.950 138 D CB 1.876 42.831 40.800 0.258 0.000 1.158 138 D HN 0.494 nan 8.370 nan 0.000 0.453 139 S N -0.894 114.827 115.700 0.035 0.000 2.541 139 S HA 0.547 5.017 4.470 -0.000 0.000 0.271 139 S C -1.019 173.502 174.600 -0.131 0.000 1.133 139 S CA -0.881 57.208 58.200 -0.186 0.000 0.876 139 S CB 1.479 64.363 63.200 -0.526 0.000 1.105 139 S HN 0.129 nan 8.310 nan 0.000 0.470 140 V N 2.296 122.116 119.914 -0.156 0.000 2.378 140 V HA 0.574 4.694 4.120 -0.000 0.000 0.288 140 V C -0.212 175.794 176.094 -0.147 0.000 1.016 140 V CA -0.352 61.880 62.300 -0.113 0.000 0.840 140 V CB 1.360 33.140 31.823 -0.073 0.000 0.994 140 V HN 1.033 nan 8.190 nan 0.000 0.431 141 T N 3.299 117.778 114.554 -0.126 0.000 2.794 141 T HA 0.435 4.785 4.350 -0.000 0.000 0.280 141 T C 0.159 174.812 174.700 -0.079 0.000 0.987 141 T CA -0.321 61.708 62.100 -0.117 0.000 0.993 141 T CB 1.385 70.186 68.868 -0.111 0.000 0.939 141 T HN 0.653 nan 8.240 nan 0.000 0.449 142 T N 4.348 118.859 114.554 -0.071 0.000 2.837 142 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 142 T C 0.435 175.106 174.700 -0.048 0.000 0.984 142 T CA -0.635 61.432 62.100 -0.054 0.000 1.049 142 T CB 0.265 69.103 68.868 -0.050 0.000 0.947 142 T HN 0.581 nan 8.240 nan 0.000 0.472 143 I N -0.471 120.074 120.570 -0.041 0.000 3.023 143 I HA 0.800 4.970 4.170 -0.000 0.000 0.312 143 I C -0.526 175.574 176.117 -0.028 0.000 1.056 143 I CA -1.133 60.146 61.300 -0.035 0.000 1.033 143 I CB 2.273 40.250 38.000 -0.037 0.000 1.233 143 I HN 0.479 nan 8.210 nan 0.000 0.462 144 E N 1.926 122.112 120.200 -0.022 0.000 2.260 144 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 144 E C -1.613 174.980 176.600 -0.011 0.000 0.887 144 E CA -0.666 55.724 56.400 -0.016 0.000 0.777 144 E CB 1.874 31.565 29.700 -0.015 0.000 1.205 144 E HN 0.785 nan 8.360 nan 0.000 0.414 145 D N 2.738 123.133 120.400 -0.009 0.000 2.414 145 D HA 0.067 4.707 4.640 -0.000 0.000 0.251 145 D C 1.458 177.758 176.300 0.001 0.000 1.252 145 D CA -0.304 53.694 54.000 -0.004 0.000 0.999 145 D CB 0.557 41.355 40.800 -0.004 0.000 1.093 145 D HN 0.495 nan 8.370 nan 0.000 0.515 146 I N -1.500 119.073 120.570 0.006 0.000 2.700 146 I HA -0.175 3.995 4.170 -0.000 0.000 0.261 146 I C 1.073 177.192 176.117 0.004 0.000 1.219 146 I CA 0.737 62.041 61.300 0.008 0.000 1.463 146 I CB -0.736 37.271 38.000 0.011 0.000 1.092 146 I HN 0.238 nan 8.210 nan 0.000 0.452 147 N N 1.038 119.738 118.700 0.001 0.000 2.388 147 N HA 0.100 4.840 4.740 -0.000 0.000 0.176 147 N C 1.505 177.012 175.510 -0.003 0.000 1.062 147 N CA 1.144 54.193 53.050 -0.001 0.000 0.895 147 N CB 0.971 39.457 38.487 -0.002 0.000 1.018 147 N HN 0.507 nan 8.380 nan 0.000 0.456 148 G N 0.927 109.724 108.800 -0.005 0.000 2.154 148 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.186 148 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.186 148 G C -0.510 174.384 174.900 -0.010 0.000 1.000 148 G CA -0.564 44.531 45.100 -0.007 0.000 0.664 148 G HN 0.253 nan 8.290 nan 0.000 0.513 149 N N 1.456 120.150 118.700 -0.010 0.000 2.406 149 N HA 0.428 5.168 4.740 -0.000 0.000 0.251 149 N C 0.286 175.788 175.510 -0.015 0.000 1.069 149 N CA -0.053 52.990 53.050 -0.011 0.000 0.947 149 N CB 0.735 39.216 38.487 -0.010 0.000 1.111 149 N HN 0.325 nan 8.380 nan 0.000 0.497 150 K N 2.467 122.857 120.400 -0.017 0.000 2.295 150 K HA 0.328 4.648 4.320 -0.000 0.000 0.270 150 K C 0.108 176.694 176.600 -0.022 0.000 1.011 150 K CA -0.131 56.143 56.287 -0.021 0.000 0.953 150 K CB 0.754 33.240 32.500 -0.024 0.000 0.956 150 K HN 0.607 nan 8.250 nan 0.000 0.477 151 R N 0.784 121.269 120.500 -0.025 0.000 2.680 151 R HA 0.368 4.708 4.340 -0.000 0.000 0.269 151 R C -1.209 175.072 176.300 -0.031 0.000 1.026 151 R CA -1.037 55.047 56.100 -0.025 0.000 0.889 151 R CB 1.365 31.652 30.300 -0.022 0.000 1.241 151 R HN 0.468 nan 8.270 nan 0.000 0.463 152 E N 1.435 121.616 120.200 -0.031 0.000 2.202 152 E HA 0.515 4.865 4.350 -0.000 0.000 0.272 152 E C -0.722 175.858 176.600 -0.034 0.000 0.951 152 E CA -0.856 55.522 56.400 -0.037 0.000 0.813 152 E CB 2.311 31.989 29.700 -0.038 0.000 1.151 152 E HN 0.332 nan 8.360 nan 0.000 0.398 153 I N 1.565 122.110 120.570 -0.041 0.000 2.498 153 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 153 I C -0.523 175.573 176.117 -0.035 0.000 1.032 153 I CA -0.468 60.811 61.300 -0.034 0.000 1.073 153 I CB 2.040 40.018 38.000 -0.037 0.000 1.251 153 I HN 0.433 nan 8.210 nan 0.000 0.426 154 E N 4.764 124.954 120.200 -0.015 0.000 2.166 154 E HA 0.763 5.113 4.350 -0.000 0.000 0.275 154 E C -1.215 175.396 176.600 0.017 0.000 0.941 154 E CA -0.635 55.762 56.400 -0.004 0.000 0.784 154 E CB 1.809 31.514 29.700 0.008 0.000 1.115 154 E HN 0.663 nan 8.360 nan 0.000 0.399 155 A N 3.873 126.708 122.820 0.024 0.000 2.455 155 A HA 0.373 4.693 4.320 -0.000 0.000 0.300 155 A C 0.183 177.840 177.584 0.122 0.000 1.040 155 A CA -0.593 51.480 52.037 0.060 0.000 0.697 155 A CB 1.385 20.400 19.000 0.026 0.000 1.265 155 A HN 0.807 nan 8.150 nan 0.000 0.407 156 R N 0.251 120.861 120.500 0.183 0.000 2.090 156 R HA 0.113 4.453 4.340 -0.000 0.000 0.228 156 R C -0.477 176.093 176.300 0.450 0.000 1.110 156 R CA 1.308 57.589 56.100 0.302 0.000 0.973 156 R CB 0.109 30.569 30.300 0.267 0.000 0.869 156 R HN 0.589 nan 8.270 nan 0.000 0.440 157 F N -0.162 119.880 119.950 0.153 0.000 2.578 157 F HA 0.467 4.994 4.527 -0.000 0.000 0.311 157 F C -1.027 174.812 175.800 0.065 0.000 1.094 157 F CA -1.170 56.878 58.000 0.081 0.000 0.923 157 F CB 1.528 40.561 39.000 0.056 0.000 1.230 157 F HN -0.266 nan 8.300 nan 0.000 0.450 158 I N 6.270 126.540 120.570 -0.499 0.000 2.355 158 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 158 I C -0.769 175.226 176.117 -0.204 0.000 0.999 158 I CA -0.530 60.633 61.300 -0.229 0.000 1.163 158 I CB 1.520 39.436 38.000 -0.139 0.000 1.316 158 I HN 0.382 nan 8.210 nan 0.000 0.454 159 I N 5.579 126.177 120.570 0.047 0.000 2.297 159 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 159 I C 0.054 176.213 176.117 0.070 0.000 1.033 159 I CA -0.259 61.110 61.300 0.114 0.000 1.253 159 I CB 0.719 38.832 38.000 0.188 0.000 1.396 159 I HN 0.497 nan 8.210 nan 0.000 0.476 160 D N 7.063 127.504 120.400 0.067 0.000 2.374 160 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 160 D C 0.303 176.651 176.300 0.080 0.000 1.229 160 D CA -0.126 53.908 54.000 0.057 0.000 0.895 160 D CB 1.199 42.022 40.800 0.039 0.000 1.046 160 D HN 0.599 nan 8.370 nan 0.000 0.498 161 A N 3.017 125.881 122.820 0.073 0.000 2.827 161 A HA 0.160 4.480 4.320 -0.000 0.000 0.300 161 A C 1.375 178.998 177.584 0.066 0.000 1.237 161 A CA -0.147 51.938 52.037 0.080 0.000 0.964 161 A CB -0.305 18.750 19.000 0.091 0.000 1.143 161 A HN 0.448 nan 8.150 nan 0.000 0.554 162 S N -1.027 114.706 115.700 0.054 0.000 2.607 162 S HA 0.341 4.811 4.470 -0.000 0.000 0.224 162 S C 1.476 176.108 174.600 0.055 0.000 0.969 162 S CA 0.836 59.069 58.200 0.055 0.000 0.927 162 S CB -0.713 62.514 63.200 0.045 0.000 0.772 162 S HN 1.865 nan 8.310 nan 0.000 0.533 163 G N 1.831 110.643 108.800 0.021 0.000 2.651 163 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.315 163 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.315 163 G C 0.421 175.263 174.900 -0.097 0.000 1.258 163 G CA 0.752 45.814 45.100 -0.063 0.000 1.002 163 G HN 0.507 nan 8.290 nan 0.000 0.551 164 Y N 1.907 122.205 120.300 -0.003 0.000 2.446 164 Y HA 0.009 4.559 4.550 -0.000 0.000 0.287 164 Y C 3.031 178.946 175.900 0.025 0.000 1.159 164 Y CA 1.767 59.868 58.100 0.001 0.000 1.297 164 Y CB -0.539 37.913 38.460 -0.014 0.000 0.974 164 Y HN 0.566 nan 8.280 nan 0.000 0.557 165 G N -0.137 108.748 108.800 0.142 0.000 2.443 165 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 165 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 165 G C 0.618 175.559 174.900 0.068 0.000 1.131 165 G CA 0.205 45.363 45.100 0.098 0.000 0.775 165 G HN 0.274 nan 8.290 nan 0.000 0.547 166 R N -0.495 120.036 120.500 0.052 0.000 3.188 166 R HA -0.150 4.190 4.340 -0.000 0.000 0.247 166 R C 1.228 177.551 176.300 0.038 0.000 0.918 166 R CA 0.530 56.655 56.100 0.042 0.000 0.629 166 R CB -2.500 27.830 30.300 0.050 0.000 1.087 166 R HN 0.314 nan 8.270 nan 0.000 0.462 167 V N 0.730 120.664 119.914 0.033 0.000 2.255 167 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 167 V C 2.558 178.672 176.094 0.034 0.000 1.051 167 V CA 2.475 64.789 62.300 0.024 0.000 1.018 167 V CB -0.242 31.590 31.823 0.016 0.000 0.641 167 V HN 0.486 nan 8.190 nan 0.000 0.445 168 I N -0.396 120.194 120.570 0.034 0.000 2.333 168 I HA -0.087 4.083 4.170 -0.000 0.000 0.246 168 I C -0.290 175.886 176.117 0.099 0.000 1.106 168 I CA 1.152 62.491 61.300 0.064 0.000 1.411 168 I CB -1.373 36.524 38.000 -0.171 0.000 1.082 168 I HN 0.352 nan 8.210 nan 0.000 0.420 169 P HA -0.109 nan 4.420 nan 0.000 0.219 169 P C 0.633 177.968 177.300 0.058 0.000 1.146 169 P CA 1.293 64.430 63.100 0.061 0.000 0.808 169 P CB 0.027 31.760 31.700 0.055 0.000 0.779 173 G N 2.011 110.852 108.800 0.069 0.000 2.393 173 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.299 173 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.299 173 G C 0.529 175.462 174.900 0.055 0.000 0.990 173 G CA 0.671 45.799 45.100 0.046 0.000 1.118 173 G HN 0.499 nan 8.290 nan 0.000 0.513 174 L N -0.792 120.469 121.223 0.063 0.000 2.628 174 L HA 0.200 4.540 4.340 -0.000 0.000 0.229 174 L C 0.402 177.298 176.870 0.044 0.000 1.137 174 L CA -0.497 54.372 54.840 0.050 0.000 0.909 174 L CB 0.004 42.095 42.059 0.052 0.000 1.137 174 L HN 0.108 nan 8.230 nan 0.000 0.470 175 D N 2.309 122.735 120.400 0.042 0.000 2.390 175 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 175 D C 0.055 176.376 176.300 0.035 0.000 1.144 175 D CA 0.538 54.564 54.000 0.043 0.000 0.880 175 D CB 1.333 42.159 40.800 0.043 0.000 1.182 175 D HN -0.043 nan 8.370 nan 0.000 0.451 176 K N 3.360 123.782 120.400 0.036 0.000 2.559 176 K HA 0.348 4.668 4.320 -0.000 0.000 0.249 176 K C -2.743 173.872 176.600 0.025 0.000 0.958 176 K CA -1.925 54.377 56.287 0.025 0.000 0.901 176 K CB 1.412 33.924 32.500 0.019 0.000 1.124 176 K HN 0.016 nan 8.250 nan 0.000 0.437 177 P HA -0.136 nan 4.420 nan 0.000 0.263 177 P C -0.679 176.626 177.300 0.009 0.000 1.168 177 P CA 0.285 63.399 63.100 0.022 0.000 0.759 177 P CB 0.756 32.464 31.700 0.014 0.000 0.782 178 S N 2.114 117.828 115.700 0.022 0.000 2.580 178 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 178 S C 1.811 176.379 174.600 -0.053 0.000 1.329 178 S CA 0.015 58.210 58.200 -0.010 0.000 1.036 178 S CB 0.149 63.392 63.200 0.071 0.000 0.919 178 S HN 0.580 nan 8.310 nan 0.000 0.515 179 G N 3.365 112.065 108.800 -0.167 0.000 2.679 179 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 179 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 179 G C 0.136 174.941 174.900 -0.159 0.000 1.137 179 G CA 0.099 45.090 45.100 -0.183 0.000 0.787 179 G HN 0.568 nan 8.290 nan 0.000 0.534 180 F N 1.755 121.706 119.950 0.002 0.000 2.443 180 F HA 0.252 4.779 4.527 -0.000 0.000 0.353 180 F C 1.096 176.872 175.800 -0.041 0.000 1.101 180 F CA -2.023 55.966 58.000 -0.018 0.000 1.226 180 F CB 0.677 39.669 39.000 -0.013 0.000 1.140 180 F HN 0.246 nan 8.300 nan 0.000 0.557 181 E N 0.882 121.181 120.200 0.164 0.000 2.392 181 E HA 0.175 4.525 4.350 -0.000 0.000 0.259 181 E C -0.128 176.468 176.600 -0.007 0.000 1.108 181 E CA -0.624 55.809 56.400 0.056 0.000 0.916 181 E CB 1.021 30.744 29.700 0.040 0.000 0.989 181 E HN 0.465 nan 8.360 nan 0.000 0.432 182 S N 1.290 116.973 115.700 -0.027 0.000 2.560 182 S HA 0.128 4.598 4.470 -0.000 0.000 0.284 182 S C -0.244 174.288 174.600 -0.113 0.000 1.327 182 S CA -0.169 57.976 58.200 -0.091 0.000 1.055 182 S CB 0.297 63.466 63.200 -0.052 0.000 0.868 182 S HN 0.526 nan 8.310 nan 0.000 0.506 183 R N 1.446 121.801 120.500 -0.240 0.000 2.888 183 R HA 0.634 4.974 4.340 -0.000 0.000 0.264 183 R C -0.766 175.455 176.300 -0.130 0.000 1.045 183 R CA -0.919 55.100 56.100 -0.135 0.000 0.962 183 R CB 1.611 31.845 30.300 -0.110 0.000 1.210 183 R HN 0.703 nan 8.270 nan 0.000 0.479 184 R N -0.271 120.233 120.500 0.006 0.000 2.771 184 R HA 0.500 4.840 4.340 -0.000 0.000 0.274 184 R C -1.542 174.586 176.300 -0.288 0.000 0.987 184 R CA -0.416 55.560 56.100 -0.207 0.000 0.908 184 R CB 2.536 32.573 30.300 -0.438 0.000 1.213 184 R HN 0.574 nan 8.270 nan 0.000 0.468 185 T N 2.727 117.106 114.554 -0.292 0.000 2.916 185 T HA 0.502 4.852 4.350 -0.000 0.000 0.305 185 T C -1.824 172.812 174.700 -0.107 0.000 1.119 185 T CA -0.584 61.471 62.100 -0.075 0.000 1.008 185 T CB 1.079 70.150 68.868 0.339 0.000 1.129 185 T HN 0.348 nan 8.240 nan 0.000 0.480 186 L N 5.684 126.940 121.223 0.056 0.000 2.439 186 L HA 0.775 5.115 4.340 -0.000 0.000 0.270 186 L C -1.586 175.282 176.870 -0.002 0.000 0.972 186 L CA -0.804 54.015 54.840 -0.035 0.000 0.836 186 L CB 1.270 43.356 42.059 0.045 0.000 1.255 186 L HN 0.848 nan 8.230 nan 0.000 0.404 187 F N 1.594 121.480 119.950 -0.106 0.000 2.686 187 F HA 0.866 5.393 4.527 -0.000 0.000 0.311 187 F C -0.686 175.010 175.800 -0.173 0.000 1.128 187 F CA -0.647 57.243 58.000 -0.182 0.000 0.946 187 F CB 2.035 41.029 39.000 -0.011 0.000 1.336 187 F HN 0.363 nan 8.300 nan 0.000 0.457 188 T N -1.328 113.180 114.554 -0.077 0.000 2.658 188 T HA 0.380 4.730 4.350 -0.000 0.000 0.305 188 T C -2.203 172.232 174.700 -0.441 0.000 1.551 188 T CA -0.718 61.034 62.100 -0.580 0.000 0.985 188 T CB 1.044 69.261 68.868 -1.084 0.000 1.731 188 T HN 0.905 nan 8.240 nan 0.000 0.486 189 H N 0.310 118.888 119.070 -0.821 0.000 2.463 189 H HA 0.671 5.227 4.556 -0.000 0.000 0.332 189 H C -0.368 174.716 175.328 -0.406 0.000 1.127 189 H CA -0.816 55.039 56.048 -0.320 0.000 1.238 189 H CB 1.248 31.046 29.762 0.060 0.000 1.478 189 H HN 0.314 nan 8.280 nan 0.000 0.499 190 I N 2.157 122.631 120.570 -0.159 0.000 2.493 190 I HA 0.166 4.336 4.170 -0.000 0.000 0.298 190 I C -0.090 176.063 176.117 0.061 0.000 0.998 190 I CA -0.893 60.353 61.300 -0.091 0.000 1.137 190 I CB 1.887 39.686 38.000 -0.335 0.000 1.310 190 I HN 0.398 nan 8.210 nan 0.000 0.445 191 K N 3.857 124.338 120.400 0.135 0.000 2.338 191 K HA 0.017 4.337 4.320 -0.000 0.000 0.290 191 K C 0.004 176.704 176.600 0.167 0.000 1.069 191 K CA -0.136 56.234 56.287 0.138 0.000 0.941 191 K CB 0.238 32.812 32.500 0.123 0.000 1.023 191 K HN 0.401 nan 8.250 nan 0.000 0.477 192 D N 4.621 125.122 120.400 0.167 0.000 3.032 192 D HA -0.006 4.634 4.640 -0.000 0.000 0.241 192 D C 0.919 177.304 176.300 0.140 0.000 1.196 192 D CA -0.067 54.061 54.000 0.214 0.000 0.927 192 D CB 0.007 40.924 40.800 0.196 0.000 1.129 192 D HN 0.345 nan 8.370 nan 0.000 0.458 193 V N 0.949 120.937 119.914 0.124 0.000 2.370 193 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 193 V C 2.523 178.646 176.094 0.048 0.000 1.068 193 V CA 2.581 64.927 62.300 0.077 0.000 1.061 193 V CB -0.739 31.125 31.823 0.069 0.000 0.656 193 V HN 0.564 nan 8.190 nan 0.000 0.455 194 K N 0.136 120.558 120.400 0.037 0.000 2.446 194 K HA 0.205 4.525 4.320 -0.000 0.000 0.203 194 K C 0.895 177.473 176.600 -0.037 0.000 1.027 194 K CA -0.129 56.149 56.287 -0.014 0.000 1.166 194 K CB -0.446 32.024 32.500 -0.050 0.000 0.869 194 K HN 0.540 nan 8.250 nan 0.000 0.504 195 R N 1.666 122.166 120.500 0.000 0.000 2.566 195 R HA 0.017 4.357 4.340 -0.000 0.000 0.273 195 R C -2.127 174.159 176.300 -0.023 0.000 0.981 195 R CA -0.799 55.297 56.100 -0.006 0.000 1.091 195 R CB -0.086 30.236 30.300 0.037 0.000 0.924 195 R HN 0.152 nan 8.270 nan 0.000 0.411 196 P HA 0.010 nan 4.420 nan 0.000 0.274 196 P C -0.643 176.650 177.300 -0.011 0.000 1.260 196 P CA -0.502 62.579 63.100 -0.031 0.000 0.793 196 P CB 0.507 32.186 31.700 -0.034 0.000 1.048 204 N N 0.602 119.248 118.700 -0.088 0.000 2.538 204 N HA 0.389 5.129 4.740 -0.000 0.000 0.291 204 N C -0.025 175.441 175.510 -0.074 0.000 1.323 204 N CA -0.413 52.538 53.050 -0.165 0.000 0.934 204 N CB 0.403 38.671 38.487 -0.364 0.000 1.255 204 N HN 0.098 nan 8.380 nan 0.000 0.509 205 R N -0.060 120.416 120.500 -0.040 0.000 2.707 205 R HA 0.398 4.738 4.340 -0.000 0.000 0.272 205 R C -0.738 175.548 176.300 -0.024 0.000 1.011 205 R CA -0.685 55.386 56.100 -0.048 0.000 0.893 205 R CB 1.915 32.173 30.300 -0.071 0.000 1.233 205 R HN 0.266 nan 8.270 nan 0.000 0.464 206 I N 0.928 121.477 120.570 -0.036 0.000 2.581 206 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 206 I C -0.534 175.550 176.117 -0.056 0.000 1.047 206 I CA 0.210 61.499 61.300 -0.019 0.000 1.374 206 I CB 1.215 39.202 38.000 -0.022 0.000 1.423 206 I HN 0.451 nan 8.210 nan 0.000 0.549 207 T N 6.924 121.494 114.554 0.027 0.000 2.797 207 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 207 T C -0.518 174.242 174.700 0.101 0.000 0.991 207 T CA -0.515 61.598 62.100 0.021 0.000 0.979 207 T CB 1.468 70.406 68.868 0.117 0.000 0.943 207 T HN 0.681 nan 8.240 nan 0.000 0.444 208 A N 2.874 125.713 122.820 0.030 0.000 2.304 208 A HA 0.710 5.030 4.320 -0.000 0.000 0.314 208 A C -0.499 177.315 177.584 0.383 0.000 1.187 208 A CA -0.626 51.566 52.037 0.259 0.000 0.810 208 A CB 0.700 19.770 19.000 0.116 0.000 1.183 208 A HN 0.681 nan 8.150 nan 0.000 0.487 209 V N 3.735 123.892 119.914 0.405 0.000 2.370 209 V HA 0.219 4.339 4.120 -0.000 0.000 0.283 209 V C 0.095 176.427 176.094 0.396 0.000 1.023 209 V CA -0.558 61.924 62.300 0.303 0.000 0.857 209 V CB 1.567 33.508 31.823 0.198 0.000 0.985 209 V HN 0.619 nan 8.190 nan 0.000 0.443 210 V N 5.223 125.324 119.914 0.312 0.000 2.415 210 V HA 0.078 4.198 4.120 -0.000 0.000 0.267 210 V C 0.916 177.125 176.094 0.191 0.000 1.042 210 V CA 0.288 62.734 62.300 0.244 0.000 1.000 210 V CB 0.235 32.029 31.823 -0.049 0.000 1.015 210 V HN 1.007 nan 8.190 nan 0.000 0.478 211 H N 4.815 123.966 119.070 0.135 0.000 2.379 211 H HA 0.329 4.885 4.556 -0.000 0.000 0.308 211 H C 0.722 176.053 175.328 0.005 0.000 1.047 211 H CA 0.930 57.018 56.048 0.067 0.000 1.371 211 H CB 0.562 30.359 29.762 0.059 0.000 1.449 211 H HN 0.434 nan 8.280 nan 0.000 0.564 212 K N -0.364 120.024 120.400 -0.020 0.000 2.349 212 K HA 0.272 4.592 4.320 -0.000 0.000 0.243 212 K C -1.878 174.735 176.600 0.021 0.000 1.058 212 K CA -2.437 53.792 56.287 -0.097 0.000 0.871 212 K CB 0.100 32.479 32.500 -0.202 0.000 1.337 212 K HN -0.073 nan 8.250 nan 0.000 0.469 213 P HA -0.169 nan 4.420 nan 0.000 0.217 213 P C -0.095 177.222 177.300 0.028 0.000 1.158 213 P CA 1.771 64.871 63.100 0.000 0.000 0.887 213 P CB 0.294 31.990 31.700 -0.007 0.000 0.792 214 K N -0.894 119.579 120.400 0.123 0.000 2.896 214 K HA 0.358 4.678 4.320 -0.000 0.000 0.210 214 K C -0.864 175.975 176.600 0.398 0.000 1.116 214 K CA -0.130 56.335 56.287 0.298 0.000 1.050 214 K CB 1.287 33.945 32.500 0.263 0.000 0.812 214 K HN -0.077 nan 8.250 nan 0.000 0.462 215 V N 2.099 122.222 119.914 0.349 0.000 2.733 215 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 215 V C -0.950 175.440 176.094 0.493 0.000 1.084 215 V CA -0.959 61.553 62.300 0.353 0.000 0.905 215 V CB 1.716 33.572 31.823 0.056 0.000 1.010 215 V HN 0.362 nan 8.190 nan 0.000 0.424 216 W N 5.082 126.582 121.300 0.335 0.000 3.038 216 W HA 0.907 5.567 4.660 0.000 0.000 0.347 216 W C -1.654 174.899 176.519 0.056 0.000 1.219 216 W CA -1.331 56.184 57.345 0.283 0.000 1.142 216 W CB 1.876 31.669 29.460 0.555 0.000 1.484 216 W HN 0.686 nan 8.180 nan 0.000 0.586 217 I N 1.028 121.695 120.570 0.161 0.000 2.802 217 I HA 0.707 4.877 4.170 -0.000 0.000 0.298 217 I C -1.584 174.660 176.117 0.212 0.000 1.176 217 I CA -0.980 60.163 61.300 -0.262 0.000 1.025 217 I CB 2.143 39.643 38.000 -0.834 0.000 1.243 217 I HN 0.565 nan 8.210 nan 0.000 0.424 218 W N 6.586 127.906 121.300 0.034 0.000 2.551 218 W HA 0.801 5.461 4.660 -0.000 0.000 0.330 218 W C -2.056 174.491 176.519 0.046 0.000 1.063 218 W CA -1.332 56.093 57.345 0.132 0.000 1.222 218 W CB 0.933 30.491 29.460 0.164 0.000 1.349 218 W HN 0.270 nan 8.180 nan 0.000 0.536 219 V N 6.060 126.169 119.914 0.324 0.000 2.409 219 V HA 0.366 4.486 4.120 -0.000 0.000 0.290 219 V C -0.349 175.859 176.094 0.190 0.000 1.017 219 V CA -0.909 61.525 62.300 0.222 0.000 0.841 219 V CB 0.916 32.878 31.823 0.233 0.000 1.003 219 V HN 0.615 nan 8.190 nan 0.000 0.426 220 I N 7.487 128.128 120.570 0.118 0.000 2.390 220 I HA 0.366 4.536 4.170 -0.000 0.000 0.283 220 I C -2.456 173.466 176.117 -0.326 0.000 1.016 220 I CA -1.913 59.339 61.300 -0.080 0.000 1.151 220 I CB 2.621 40.544 38.000 -0.127 0.000 1.293 220 I HN 0.378 nan 8.210 nan 0.000 0.458 221 P HA 0.204 nan 4.420 nan 0.000 0.280 221 P C -0.768 176.500 177.300 -0.054 0.000 1.300 221 P CA -0.077 62.953 63.100 -0.117 0.000 0.785 221 P CB 0.363 32.064 31.700 0.002 0.000 0.874 222 F N 1.287 121.272 119.950 0.058 0.000 2.378 222 F HA 0.152 4.679 4.527 -0.000 0.000 0.319 222 F C 2.103 177.955 175.800 0.086 0.000 1.155 222 F CA -0.709 57.332 58.000 0.068 0.000 1.157 222 F CB 0.103 39.114 39.000 0.019 0.000 1.252 222 F HN 0.299 nan 8.300 nan 0.000 0.550 223 S N -0.379 115.516 115.700 0.326 0.000 2.593 223 S HA -0.067 4.403 4.470 -0.000 0.000 0.217 223 S C 0.824 175.513 174.600 0.148 0.000 0.966 223 S CA 0.279 58.596 58.200 0.196 0.000 0.914 223 S CB -0.840 62.462 63.200 0.170 0.000 0.776 223 S HN 0.681 nan 8.310 nan 0.000 0.523 224 N N 1.078 119.884 118.700 0.178 0.000 2.314 224 N HA 0.249 4.989 4.740 -0.000 0.000 0.200 224 N C 1.234 176.823 175.510 0.131 0.000 1.135 224 N CA 0.551 53.676 53.050 0.125 0.000 0.835 224 N CB -0.307 38.243 38.487 0.105 0.000 0.989 224 N HN 0.527 nan 8.380 nan 0.000 0.478 225 G N -0.430 108.455 108.800 0.142 0.000 2.241 225 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 225 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 225 G C -0.282 174.701 174.900 0.138 0.000 0.998 225 G CA 0.126 45.300 45.100 0.122 0.000 0.621 225 G HN 0.588 nan 8.290 nan 0.000 0.519 226 N N -0.029 118.778 118.700 0.178 0.000 2.482 226 N HA 0.663 5.403 4.740 -0.000 0.000 0.279 226 N C -0.707 174.846 175.510 0.071 0.000 1.182 226 N CA 0.021 53.167 53.050 0.159 0.000 0.969 226 N CB 1.306 39.918 38.487 0.208 0.000 1.201 226 N HN 0.101 nan 8.380 nan 0.000 0.523 227 T N -0.154 114.368 114.554 -0.053 0.000 2.971 227 T HA 0.242 4.592 4.350 -0.000 0.000 0.304 227 T C -0.763 173.785 174.700 -0.255 0.000 1.038 227 T CA -0.644 61.309 62.100 -0.245 0.000 1.007 227 T CB 1.430 70.271 68.868 -0.044 0.000 1.055 227 T HN 0.402 nan 8.240 nan 0.000 0.451 228 S N 2.401 117.888 115.700 -0.354 0.000 2.523 228 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 228 S C -0.456 174.187 174.600 0.072 0.000 1.281 228 S CA -0.400 57.878 58.200 0.130 0.000 1.050 228 S CB 0.167 63.615 63.200 0.413 0.000 0.937 228 S HN 0.502 nan 8.310 nan 0.000 0.492 229 V N 3.948 123.766 119.914 -0.161 0.000 2.577 229 V HA 0.778 4.898 4.120 -0.000 0.000 0.303 229 V C 0.439 175.988 176.094 -0.909 0.000 1.042 229 V CA -0.454 61.504 62.300 -0.569 0.000 0.872 229 V CB 1.690 33.178 31.823 -0.559 0.000 0.998 229 V HN 1.041 nan 8.190 nan 0.000 0.423 230 G N 3.018 110.711 108.800 -1.845 0.000 2.687 230 G HA2 0.684 4.644 3.960 -0.000 0.000 0.301 230 G HA3 0.684 4.644 3.960 -0.000 0.000 0.301 230 G C -1.541 172.686 174.900 -1.120 0.000 1.416 230 G CA -0.440 43.488 45.100 -1.953 0.000 1.005 230 G HN 0.333 nan 8.290 nan 0.000 0.509 231 F N 1.401 121.029 119.950 -0.537 0.000 2.394 231 F HA 0.607 5.134 4.527 -0.000 0.000 0.340 231 F C 0.326 176.120 175.800 -0.009 0.000 1.105 231 F CA -0.265 57.600 58.000 -0.224 0.000 1.124 231 F CB 2.263 41.231 39.000 -0.054 0.000 1.145 231 F HN 0.208 nan 8.300 nan 0.000 0.505 232 V N 2.708 122.590 119.914 -0.053 0.000 2.668 232 V HA 0.911 5.031 4.120 -0.000 0.000 0.304 232 V C -0.076 176.153 176.094 0.225 0.000 1.071 232 V CA -0.357 61.944 62.300 0.001 0.000 0.894 232 V CB 1.173 32.614 31.823 -0.638 0.000 1.008 232 V HN 1.024 nan 8.190 nan 0.000 0.425 233 G N 3.221 112.362 108.800 0.568 0.000 2.399 233 G HA2 0.228 4.188 3.960 -0.000 0.000 0.256 233 G HA3 0.228 4.188 3.960 -0.000 0.000 0.256 233 G C -1.014 174.192 174.900 0.511 0.000 1.236 233 G CA -0.868 44.566 45.100 0.557 0.000 0.914 233 G HN 0.559 nan 8.290 nan 0.000 0.482 234 E N 1.651 122.094 120.200 0.404 0.000 2.694 234 E HA 0.062 4.412 4.350 -0.000 0.000 0.250 234 E C -1.455 175.419 176.600 0.455 0.000 0.963 234 E CA -0.768 55.830 56.400 0.330 0.000 0.949 234 E CB 1.404 31.262 29.700 0.264 0.000 0.911 234 E HN 0.059 nan 8.360 nan 0.000 0.500 235 P HA -0.290 nan 4.420 nan 0.000 0.216 235 P C 1.605 179.118 177.300 0.355 0.000 1.157 235 P CA 1.800 65.094 63.100 0.324 0.000 0.880 235 P CB 0.047 31.838 31.700 0.151 0.000 0.791 236 S N -1.884 113.971 115.700 0.258 0.000 2.402 236 S HA -0.285 4.185 4.470 -0.000 0.000 0.233 236 S C 2.069 176.818 174.600 0.249 0.000 1.030 236 S CA 1.289 59.616 58.200 0.212 0.000 1.003 236 S CB -1.831 61.470 63.200 0.167 0.000 0.813 236 S HN 0.096 nan 8.310 nan 0.000 0.477 237 Y N 1.630 122.032 120.300 0.171 0.000 2.181 237 Y HA -0.012 4.538 4.550 0.000 0.000 0.288 237 Y C 1.752 177.694 175.900 0.071 0.000 1.146 237 Y CA 1.111 59.265 58.100 0.089 0.000 1.164 237 Y CB -0.696 37.769 38.460 0.008 0.000 0.982 237 Y HN 0.290 nan 8.280 nan 0.000 0.515 238 F N 0.307 120.324 119.950 0.112 0.000 2.234 238 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 238 F C 2.117 177.919 175.800 0.004 0.000 1.087 238 F CA 1.527 59.526 58.000 -0.002 0.000 1.340 238 F CB -0.523 38.494 39.000 0.028 0.000 1.031 238 F HN 0.006 nan 8.300 nan 0.000 0.500 239 D N 0.307 120.819 120.400 0.186 0.000 2.265 239 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 239 D C 1.867 178.186 176.300 0.031 0.000 0.977 239 D CA 1.014 55.074 54.000 0.100 0.000 0.871 239 D CB -0.342 40.510 40.800 0.087 0.000 0.925 239 D HN 0.431 nan 8.370 nan 0.000 0.485 240 E N -0.949 119.233 120.200 -0.030 0.000 2.347 240 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 240 E C 0.034 176.467 176.600 -0.278 0.000 1.008 240 E CA 0.350 56.646 56.400 -0.172 0.000 0.852 240 E CB 0.177 29.691 29.700 -0.310 0.000 0.783 240 E HN 0.407 nan 8.360 nan 0.000 0.505 241 Y N -0.435 119.741 120.300 -0.207 0.000 2.453 241 Y HA 0.303 4.853 4.550 -0.000 0.000 0.326 241 Y C 0.587 176.432 175.900 -0.092 0.000 1.186 241 Y CA -0.596 57.408 58.100 -0.160 0.000 1.200 241 Y CB 1.848 40.187 38.460 -0.201 0.000 1.247 241 Y HN -0.293 nan 8.280 nan 0.000 0.482 242 T N 0.149 114.738 114.554 0.059 0.000 2.906 242 T HA 0.715 5.065 4.350 -0.000 0.000 0.295 242 T C -0.023 174.693 174.700 0.026 0.000 1.075 242 T CA 0.332 62.447 62.100 0.024 0.000 1.005 242 T CB 1.228 70.090 68.868 -0.010 0.000 1.136 242 T HN 1.175 nan 8.240 nan 0.000 0.498 243 G N 1.442 110.249 108.800 0.012 0.000 2.408 243 G HA2 0.001 3.961 3.960 -0.000 0.000 0.204 243 G HA3 0.001 3.961 3.960 -0.000 0.000 0.204 243 G C -0.041 174.858 174.900 -0.000 0.000 1.186 243 G CA -0.009 45.094 45.100 0.004 0.000 1.139 243 G HN 1.010 nan 8.290 nan 0.000 0.563 244 T N 1.917 116.468 114.554 -0.005 0.000 2.913 244 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 244 T C -0.782 173.910 174.700 -0.014 0.000 1.008 244 T CA -0.650 61.443 62.100 -0.011 0.000 1.067 244 T CB 1.323 70.183 68.868 -0.013 0.000 0.996 244 T HN 0.221 nan 8.240 nan 0.000 0.513 245 P HA -0.150 nan 4.420 nan 0.000 0.218 245 P C 1.209 178.499 177.300 -0.018 0.000 1.154 245 P CA 1.248 64.324 63.100 -0.039 0.000 0.872 245 P CB 0.147 31.815 31.700 -0.054 0.000 0.790 246 E N -0.316 119.891 120.200 0.012 0.000 2.106 246 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 246 E C 1.813 178.436 176.600 0.038 0.000 0.984 246 E CA 1.058 57.498 56.400 0.067 0.000 0.806 246 E CB -0.178 29.542 29.700 0.033 0.000 0.750 246 E HN 0.263 nan 8.360 nan 0.000 0.458 247 E N 0.339 120.539 120.200 0.001 0.000 2.028 247 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 247 E C 0.916 177.517 176.600 0.001 0.000 0.988 247 E CA 0.485 56.884 56.400 -0.002 0.000 0.799 247 E CB 0.069 29.768 29.700 -0.002 0.000 0.755 247 E HN 0.128 nan 8.360 nan 0.000 0.447 254 A N 0.877 123.797 122.820 0.167 0.000 1.897 254 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 254 A C 1.459 179.168 177.584 0.208 0.000 1.181 254 A CA 1.831 53.967 52.037 0.165 0.000 0.620 254 A CB -0.527 18.550 19.000 0.129 0.000 0.821 254 A HN 0.434 nan 8.150 nan 0.000 0.443 255 N N 0.357 119.223 118.700 0.276 0.000 2.551 255 N HA 0.064 4.804 4.740 -0.000 0.000 0.199 255 N C -0.306 175.495 175.510 0.486 0.000 1.277 255 N CA 0.519 53.785 53.050 0.361 0.000 0.870 255 N CB -0.007 38.768 38.487 0.480 0.000 1.028 255 N HN 0.573 nan 8.380 nan 0.000 0.452 256 E N -1.505 118.937 120.200 0.404 0.000 2.283 256 E HA 0.421 4.771 4.350 -0.000 0.000 0.258 256 E C 0.936 177.691 176.600 0.257 0.000 0.893 256 E CA -0.669 55.977 56.400 0.410 0.000 0.798 256 E CB 0.588 30.559 29.700 0.453 0.000 1.242 256 E HN 0.015 nan 8.360 nan 0.000 0.414 257 G N 2.554 111.478 108.800 0.207 0.000 2.498 257 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 257 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 257 G C 1.109 176.096 174.900 0.145 0.000 1.119 257 G CA 0.935 46.121 45.100 0.144 0.000 0.766 257 G HN 0.683 nan 8.290 nan 0.000 0.552 258 H N 0.470 119.588 119.070 0.079 0.000 2.512 258 H HA 0.164 4.720 4.556 -0.000 0.000 0.279 258 H C 2.169 177.503 175.328 0.010 0.000 0.999 258 H CA 1.297 57.373 56.048 0.046 0.000 1.283 258 H CB 0.117 29.917 29.762 0.064 0.000 1.421 258 H HN 0.480 nan 8.280 nan 0.000 0.554 259 I N -4.331 116.235 120.570 -0.007 0.000 4.456 259 I HA 0.474 4.644 4.170 -0.000 0.000 0.329 259 I C 2.065 178.143 176.117 -0.066 0.000 1.313 259 I CA 0.414 61.643 61.300 -0.118 0.000 1.205 259 I CB 0.101 38.191 38.000 0.150 0.000 1.179 259 I HN 0.095 nan 8.210 nan 0.000 0.419 260 A N 2.056 124.906 122.820 0.049 0.000 1.903 260 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 260 A C 2.242 179.840 177.584 0.023 0.000 1.191 260 A CA 2.669 54.757 52.037 0.085 0.000 0.638 260 A CB -0.651 18.409 19.000 0.100 0.000 0.823 260 A HN 0.558 nan 8.150 nan 0.000 0.451 261 E N -0.622 119.554 120.200 -0.040 0.000 2.435 261 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 261 E C 1.948 178.479 176.600 -0.116 0.000 1.029 261 E CA 0.791 57.159 56.400 -0.054 0.000 0.865 261 E CB -0.178 29.492 29.700 -0.050 0.000 0.833 261 E HN 0.603 nan 8.360 nan 0.000 0.510 262 R N -1.138 119.209 120.500 -0.254 0.000 2.100 262 R HA 0.015 4.355 4.340 -0.000 0.000 0.220 262 R C 0.566 176.664 176.300 -0.337 0.000 1.091 262 R CA 1.075 56.912 56.100 -0.438 0.000 0.986 262 R CB 0.007 29.801 30.300 -0.843 0.000 0.888 262 R HN 0.154 nan 8.270 nan 0.000 0.444 263 F N 0.632 120.603 119.950 0.035 0.000 2.682 263 F HA 0.330 4.857 4.527 -0.000 0.000 0.308 263 F C 0.181 176.022 175.800 0.069 0.000 1.093 263 F CA -0.636 57.409 58.000 0.075 0.000 1.244 263 F CB 0.088 39.154 39.000 0.110 0.000 1.052 263 F HN -0.187 nan 8.300 nan 0.000 0.573 264 K N 0.926 121.425 120.400 0.166 0.000 2.436 264 K HA 0.104 4.424 4.320 -0.000 0.000 0.282 264 K C 0.868 177.502 176.600 0.056 0.000 1.044 264 K CA 0.946 57.288 56.287 0.091 0.000 1.028 264 K CB 0.215 32.745 32.500 0.049 0.000 0.919 264 K HN 0.232 nan 8.250 nan 0.000 0.474 265 S N 1.229 116.932 115.700 0.005 0.000 2.691 265 S HA -0.115 4.355 4.470 -0.000 0.000 0.262 265 S C -0.285 174.293 174.600 -0.037 0.000 1.284 265 S CA 1.277 59.453 58.200 -0.039 0.000 1.372 265 S CB -0.875 62.315 63.200 -0.017 0.000 1.693 265 S HN 0.813 nan 8.310 nan 0.000 0.647 266 E N 1.815 122.035 120.200 0.035 0.000 2.408 266 E HA 0.252 4.602 4.350 -0.000 0.000 0.259 266 E C 0.537 177.139 176.600 0.003 0.000 1.110 266 E CA -0.099 56.348 56.400 0.078 0.000 0.929 266 E CB 0.347 30.182 29.700 0.225 0.000 0.971 266 E HN 0.571 nan 8.360 nan 0.000 0.438 267 E N 1.255 121.484 120.200 0.050 0.000 2.366 267 E HA 0.107 4.457 4.350 -0.000 0.000 0.266 267 E C -0.827 175.921 176.600 0.247 0.000 1.051 267 E CA -0.365 56.053 56.400 0.031 0.000 0.884 267 E CB 0.454 30.182 29.700 0.046 0.000 1.006 267 E HN 0.113 nan 8.360 nan 0.000 0.417 268 F N 4.190 124.091 119.950 -0.082 0.000 2.415 268 F HA 0.147 4.674 4.527 -0.000 0.000 0.348 268 F C 1.027 176.743 175.800 -0.141 0.000 1.119 268 F CA -1.089 56.812 58.000 -0.165 0.000 1.069 268 F CB 1.129 40.002 39.000 -0.212 0.000 1.124 268 F HN 0.507 nan 8.300 nan 0.000 0.472 269 L N 3.434 124.655 121.223 -0.002 0.000 2.275 269 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 269 L C 0.019 176.973 176.870 0.141 0.000 1.119 269 L CA 1.329 56.218 54.840 0.082 0.000 0.790 269 L CB -1.356 40.836 42.059 0.220 0.000 0.919 269 L HN 0.566 nan 8.230 nan 0.000 0.443 270 F N -3.298 116.665 119.950 0.023 0.000 2.703 270 F HA 0.403 4.930 4.527 -0.000 0.000 0.308 270 F C 0.097 175.862 175.800 -0.057 0.000 1.126 270 F CA -1.750 56.217 58.000 -0.055 0.000 0.959 270 F CB 0.649 39.546 39.000 -0.172 0.000 1.297 270 F HN -0.187 nan 8.300 nan 0.000 0.441 271 E N 2.804 123.090 120.200 0.144 0.000 2.529 271 E HA 0.151 4.501 4.350 -0.000 0.000 0.259 271 E C -2.324 174.283 176.600 0.011 0.000 0.966 271 E CA -1.393 55.043 56.400 0.061 0.000 0.937 271 E CB 0.491 30.207 29.700 0.028 0.000 0.923 271 E HN 0.330 nan 8.360 nan 0.000 0.468 272 P HA -0.058 nan 4.420 nan 0.000 0.262 272 P C -0.987 176.130 177.300 -0.304 0.000 1.182 272 P CA 0.766 63.713 63.100 -0.255 0.000 0.761 272 P CB 0.462 32.023 31.700 -0.232 0.000 0.795 273 R N 1.612 121.761 120.500 -0.584 0.000 2.668 273 R HA 0.635 4.975 4.340 -0.000 0.000 0.279 273 R C -0.116 175.790 176.300 -0.655 0.000 0.976 273 R CA -0.609 55.134 56.100 -0.594 0.000 0.978 273 R CB 1.250 31.202 30.300 -0.581 0.000 1.133 273 R HN 0.304 nan 8.270 nan 0.000 0.484 274 T N 2.371 116.741 114.554 -0.307 0.000 2.829 274 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 274 T C -0.388 174.309 174.700 -0.004 0.000 0.999 274 T CA -0.480 61.522 62.100 -0.163 0.000 0.983 274 T CB 0.847 69.629 68.868 -0.143 0.000 0.968 274 T HN 0.312 nan 8.240 nan 0.000 0.446 275 I N 2.726 123.367 120.570 0.119 0.000 2.478 275 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 275 I C -0.166 176.073 176.117 0.203 0.000 1.042 275 I CA -0.633 60.788 61.300 0.202 0.000 1.067 275 I CB 2.072 40.265 38.000 0.323 0.000 1.233 275 I HN 0.532 nan 8.210 nan 0.000 0.431 276 E N 3.998 124.269 120.200 0.119 0.000 2.312 276 E HA 0.574 4.924 4.350 -0.000 0.000 0.267 276 E C 0.287 176.888 176.600 0.002 0.000 0.894 276 E CA -0.554 55.858 56.400 0.020 0.000 0.773 276 E CB 2.037 31.716 29.700 -0.034 0.000 1.241 276 E HN 0.790 nan 8.360 nan 0.000 0.432 277 G N 2.819 111.530 108.800 -0.150 0.000 2.314 277 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 277 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 277 G C 0.034 174.949 174.900 0.025 0.000 1.059 277 G CA 0.995 46.035 45.100 -0.099 0.000 0.982 277 G HN 0.555 nan 8.290 nan 0.000 0.505 278 Y N -2.217 118.208 120.300 0.208 0.000 2.500 278 Y HA 0.687 5.237 4.550 -0.000 0.000 0.270 278 Y C 1.558 177.679 175.900 0.368 0.000 1.134 278 Y CA -0.790 57.493 58.100 0.306 0.000 1.293 278 Y CB -0.565 38.130 38.460 0.392 0.000 1.063 278 Y HN 0.816 nan 8.280 nan 0.000 0.534 279 A N 1.638 124.706 122.820 0.414 0.000 2.425 279 A HA 0.553 4.873 4.320 -0.000 0.000 0.249 279 A C -0.615 177.128 177.584 0.266 0.000 1.084 279 A CA -0.058 52.215 52.037 0.392 0.000 0.781 279 A CB -0.067 19.127 19.000 0.324 0.000 1.019 279 A HN 0.506 nan 8.150 nan 0.000 0.490 280 I N 0.428 121.142 120.570 0.240 0.000 2.721 280 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 280 I C -0.549 175.643 176.117 0.124 0.000 1.674 280 I CA 0.460 61.856 61.300 0.161 0.000 0.993 280 I CB 1.521 39.622 38.000 0.169 0.000 1.448 280 I HN 0.763 nan 8.210 nan 0.000 0.500 281 S N 3.922 119.670 115.700 0.079 0.000 2.740 281 S HA 1.013 5.483 4.470 -0.000 0.000 0.300 281 S C -1.280 173.353 174.600 0.055 0.000 1.147 281 S CA 0.031 58.266 58.200 0.057 0.000 0.871 281 S CB 1.668 64.882 63.200 0.025 0.000 1.173 281 S HN 1.224 nan 8.310 nan 0.000 0.510 282 A N 0.738 123.590 122.820 0.053 0.000 2.374 282 A HA 0.631 4.951 4.320 -0.000 0.000 0.317 282 A C 0.822 178.431 177.584 0.042 0.000 1.094 282 A CA -0.009 52.061 52.037 0.056 0.000 0.765 282 A CB 1.267 20.314 19.000 0.078 0.000 1.268 282 A HN 1.143 nan 8.150 nan 0.000 0.438 283 S N 0.739 116.458 115.700 0.031 0.000 2.436 283 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 283 S C 0.603 175.205 174.600 0.003 0.000 1.014 283 S CA 1.094 59.303 58.200 0.014 0.000 0.950 283 S CB -0.491 62.712 63.200 0.006 0.000 0.784 283 S HN 0.888 nan 8.310 nan 0.000 0.504 284 K N -0.786 119.617 120.400 0.006 0.000 2.527 284 K HA 0.508 4.828 4.320 -0.000 0.000 0.260 284 K C -0.722 175.903 176.600 0.042 0.000 0.937 284 K CA -0.987 55.285 56.287 -0.025 0.000 0.826 284 K CB 1.047 33.451 32.500 -0.160 0.000 1.359 284 K HN -0.113 nan 8.250 nan 0.000 0.434 285 L N 1.111 122.403 121.223 0.115 0.000 2.567 285 L HA 0.235 4.575 4.340 -0.000 0.000 0.225 285 L C -0.277 176.723 176.870 0.218 0.000 1.119 285 L CA 0.565 55.572 54.840 0.277 0.000 0.871 285 L CB -1.255 41.102 42.059 0.498 0.000 1.036 285 L HN 0.777 nan 8.230 nan 0.000 0.459 286 Y N -3.489 116.680 120.300 -0.218 0.000 2.677 286 Y HA 0.705 5.255 4.550 -0.000 0.000 0.334 286 Y C -0.301 174.928 175.900 -1.118 0.000 1.196 286 Y CA -1.147 56.503 58.100 -0.750 0.000 1.059 286 Y CB 0.584 38.541 38.460 -0.838 0.000 1.315 286 Y HN -0.192 nan 8.280 nan 0.000 0.455 287 G N 0.082 107.598 108.800 -2.139 0.000 2.682 287 G HA2 0.394 4.354 3.960 -0.000 0.000 0.303 287 G HA3 0.394 4.354 3.960 -0.000 0.000 0.303 287 G C -1.934 172.190 174.900 -1.293 0.000 1.341 287 G CA -1.084 43.007 45.100 -1.682 0.000 0.784 287 G HN 0.586 nan 8.290 nan 0.000 0.497 288 D N 0.158 120.101 120.400 -0.762 0.000 2.487 288 D HA 0.407 5.047 4.640 -0.000 0.000 0.243 288 D C 1.383 177.352 176.300 -0.551 0.000 1.154 288 D CA 1.862 55.550 54.000 -0.520 0.000 0.876 288 D CB 0.807 41.415 40.800 -0.321 0.000 1.161 288 D HN 1.379 nan 8.370 nan 0.000 0.478 289 G N 1.869 110.411 108.800 -0.432 0.000 2.162 289 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 289 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 289 G C 0.105 174.546 174.900 -0.765 0.000 0.976 289 G CA 0.551 45.460 45.100 -0.318 0.000 0.655 289 G HN 0.607 nan 8.290 nan 0.000 0.533 290 F N -2.138 117.133 119.950 -1.132 0.000 2.665 290 F HA 0.774 5.301 4.527 -0.000 0.000 0.308 290 F C -0.971 174.450 175.800 -0.632 0.000 1.112 290 F CA -1.465 55.900 58.000 -1.057 0.000 0.972 290 F CB 1.430 40.119 39.000 -0.520 0.000 1.295 290 F HN 0.497 nan 8.300 nan 0.000 0.440 291 V N 4.533 124.298 119.914 -0.250 0.000 2.628 291 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 291 V C -0.930 175.204 176.094 0.067 0.000 1.045 291 V CA -0.993 61.198 62.300 -0.182 0.000 0.905 291 V CB 2.062 33.723 31.823 -0.270 0.000 0.997 291 V HN 0.883 nan 8.190 nan 0.000 0.436 292 L N 5.707 127.005 121.223 0.125 0.000 2.350 292 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 292 L C 0.428 177.463 176.870 0.275 0.000 1.099 292 L CA -0.171 54.787 54.840 0.197 0.000 0.808 292 L CB 1.695 43.882 42.059 0.213 0.000 1.149 292 L HN 0.874 nan 8.230 nan 0.000 0.442 293 T N -1.247 113.445 114.554 0.230 0.000 2.887 293 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 293 T C 0.482 175.286 174.700 0.173 0.000 1.087 293 T CA -0.094 62.161 62.100 0.259 0.000 1.009 293 T CB 1.739 70.737 68.868 0.216 0.000 1.203 293 T HN 0.948 nan 8.240 nan 0.000 0.518 294 G N 2.090 110.989 108.800 0.165 0.000 2.632 294 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.322 294 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.322 294 G C 0.670 175.596 174.900 0.044 0.000 1.326 294 G CA 0.780 45.943 45.100 0.104 0.000 0.986 294 G HN 0.915 nan 8.290 nan 0.000 0.541 295 N N 1.384 120.041 118.700 -0.070 0.000 2.609 295 N HA 0.264 5.004 4.740 -0.000 0.000 0.190 295 N C 2.038 177.491 175.510 -0.095 0.000 1.157 295 N CA 1.417 54.358 53.050 -0.182 0.000 0.918 295 N CB -0.223 37.897 38.487 -0.610 0.000 0.978 295 N HN 0.844 nan 8.380 nan 0.000 0.448 296 A N -1.388 121.426 122.820 -0.010 0.000 2.208 296 A HA 0.080 4.400 4.320 -0.000 0.000 0.209 296 A C 1.933 179.561 177.584 0.072 0.000 1.161 296 A CA 0.880 52.938 52.037 0.035 0.000 0.782 296 A CB -0.034 19.002 19.000 0.060 0.000 0.816 296 A HN 0.182 nan 8.150 nan 0.000 0.477 297 T N -1.268 113.335 114.554 0.082 0.000 3.507 297 T HA 0.241 4.591 4.350 -0.000 0.000 0.197 297 T C 0.091 174.839 174.700 0.081 0.000 0.847 297 T CA 0.112 62.276 62.100 0.108 0.000 1.531 297 T CB 0.171 69.124 68.868 0.141 0.000 1.834 297 T HN 0.434 nan 8.240 nan 0.000 0.433 298 E N -0.087 120.154 120.200 0.068 0.000 2.290 298 E HA 0.401 4.751 4.350 -0.000 0.000 0.274 298 E C -2.030 174.653 176.600 0.140 0.000 0.889 298 E CA -0.511 55.936 56.400 0.078 0.000 0.760 298 E CB 1.611 31.325 29.700 0.022 0.000 1.206 298 E HN 0.175 nan 8.360 nan 0.000 0.419 299 F N 4.884 124.848 119.950 0.023 0.000 2.436 299 F HA 0.380 4.907 4.527 0.000 0.000 0.340 299 F C -0.007 175.897 175.800 0.174 0.000 1.113 299 F CA -0.579 57.453 58.000 0.054 0.000 1.022 299 F CB 0.894 39.920 39.000 0.044 0.000 1.128 299 F HN 0.541 nan 8.300 nan 0.000 0.466 300 L N 1.879 122.843 121.223 -0.431 0.000 2.194 300 L HA 0.294 4.634 4.340 -0.000 0.000 0.197 300 L C -0.379 176.248 176.870 -0.405 0.000 1.106 300 L CA 0.464 55.230 54.840 -0.123 0.000 0.785 300 L CB -0.001 42.067 42.059 0.015 0.000 0.960 300 L HN 0.593 nan 8.230 nan 0.000 0.465 301 D N -3.269 116.601 120.400 -0.882 0.000 2.728 301 D HA 0.163 4.803 4.640 -0.000 0.000 0.249 301 D C -2.271 173.759 176.300 -0.450 0.000 1.225 301 D CA -0.813 52.889 54.000 -0.498 0.000 0.748 301 D CB 1.644 42.358 40.800 -0.143 0.000 1.326 301 D HN -0.285 nan 8.370 nan 0.000 0.426 302 P HA 0.124 nan 4.420 nan 0.000 0.219 302 P C -0.016 177.311 177.300 0.044 0.000 1.150 302 P CA 0.540 63.714 63.100 0.123 0.000 0.814 302 P CB -0.163 31.664 31.700 0.212 0.000 0.787 303 I N -3.116 117.341 120.570 -0.188 0.000 2.932 303 I HA -0.084 4.086 4.170 -0.000 0.000 0.295 303 I C 0.493 176.193 176.117 -0.695 0.000 1.227 303 I CA 0.156 60.843 61.300 -1.021 0.000 1.429 303 I CB -1.027 35.672 38.000 -2.170 0.000 1.339 303 I HN -0.058 nan 8.210 nan 0.000 0.589 304 F N 1.655 121.433 119.950 -0.287 0.000 2.935 304 F HA -0.317 4.210 4.527 -0.000 0.000 0.317 304 F C 1.283 176.970 175.800 -0.188 0.000 0.699 304 F CA 0.686 58.608 58.000 -0.130 0.000 1.127 304 F CB -2.825 36.177 39.000 0.005 0.000 1.491 304 F HN 0.659 nan 8.300 nan 0.000 0.337 305 S N -0.524 115.110 115.700 -0.111 0.000 3.378 305 S HA -0.189 4.281 4.470 -0.000 0.000 0.365 305 S C 1.174 175.682 174.600 -0.153 0.000 0.951 305 S CA 0.817 58.941 58.200 -0.126 0.000 1.274 305 S CB -1.206 61.923 63.200 -0.118 0.000 0.915 305 S HN 1.051 nan 8.310 nan 0.000 0.513 306 S N -0.738 114.849 115.700 -0.188 0.000 2.526 306 S HA 0.309 4.779 4.470 -0.000 0.000 0.220 306 S C 2.016 176.581 174.600 -0.058 0.000 1.017 306 S CA 0.412 58.435 58.200 -0.295 0.000 0.930 306 S CB 0.138 62.884 63.200 -0.758 0.000 0.856 306 S HN 0.764 nan 8.310 nan 0.000 0.497 307 G N 2.513 111.382 108.800 0.115 0.000 2.529 307 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 307 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 307 G C 1.665 176.620 174.900 0.092 0.000 1.177 307 G CA 1.163 46.394 45.100 0.219 0.000 0.773 307 G HN 0.801 nan 8.290 nan 0.000 0.573 308 A N -0.405 122.405 122.820 -0.016 0.000 1.933 308 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 308 A C 2.515 180.097 177.584 -0.004 0.000 1.175 308 A CA 2.452 54.475 52.037 -0.023 0.000 0.628 308 A CB -0.829 18.113 19.000 -0.098 0.000 0.814 308 A HN 0.329 nan 8.150 nan 0.000 0.444 309 T N -0.888 113.623 114.554 -0.073 0.000 2.821 309 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 309 T C 1.441 176.079 174.700 -0.103 0.000 1.046 309 T CA 1.367 63.393 62.100 -0.123 0.000 1.139 309 T CB -0.369 68.350 68.868 -0.248 0.000 0.871 309 T HN 0.410 nan 8.240 nan 0.000 0.454 310 F N 1.887 121.861 119.950 0.041 0.000 2.186 310 F HA 0.264 4.791 4.527 -0.000 0.000 0.299 310 F C 1.816 177.650 175.800 0.058 0.000 1.090 310 F CA -0.228 57.821 58.000 0.082 0.000 1.307 310 F CB -0.933 38.111 39.000 0.072 0.000 1.019 310 F HN 0.078 nan 8.300 nan 0.000 0.489 314 S N -0.052 115.688 115.700 0.067 0.000 2.428 314 S HA 0.095 4.565 4.470 -0.000 0.000 0.230 314 S C 2.019 176.778 174.600 0.265 0.000 1.014 314 S CA 1.008 59.325 58.200 0.195 0.000 0.957 314 S CB -0.155 63.197 63.200 0.254 0.000 0.784 314 S HN 0.368 nan 8.310 nan 0.000 0.499 315 G N 1.020 109.897 108.800 0.129 0.000 2.421 315 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 315 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 315 G C 1.575 176.519 174.900 0.074 0.000 1.143 315 G CA 0.825 45.998 45.100 0.121 0.000 0.784 315 G HN 0.582 nan 8.290 nan 0.000 0.541 316 S N 0.006 115.684 115.700 -0.036 0.000 2.345 316 S HA -0.029 4.441 4.470 -0.000 0.000 0.219 316 S C 2.432 177.035 174.600 0.005 0.000 1.031 316 S CA 1.236 59.398 58.200 -0.062 0.000 0.984 316 S CB -0.142 62.927 63.200 -0.218 0.000 0.874 316 S HN 0.159 nan 8.310 nan 0.000 0.451 317 K N 0.980 121.402 120.400 0.038 0.000 2.026 317 K HA 0.026 4.346 4.320 -0.000 0.000 0.208 317 K C 2.294 179.033 176.600 0.230 0.000 1.048 317 K CA 1.300 57.650 56.287 0.106 0.000 0.929 317 K CB -1.442 31.125 32.500 0.111 0.000 0.713 317 K HN 0.486 nan 8.250 nan 0.000 0.439 318 G N 1.064 110.097 108.800 0.389 0.000 2.476 318 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 318 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 318 G C 1.739 176.710 174.900 0.117 0.000 1.164 318 G CA 1.376 46.618 45.100 0.237 0.000 0.768 318 G HN 0.432 nan 8.290 nan 0.000 0.560 319 G N 0.534 109.394 108.800 0.099 0.000 2.421 319 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 319 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 319 G C 1.847 176.739 174.900 -0.013 0.000 1.171 319 G CA 1.242 46.373 45.100 0.052 0.000 0.775 319 G HN 0.486 nan 8.290 nan 0.000 0.543 320 K N -0.216 120.167 120.400 -0.028 0.000 2.057 320 K HA 0.077 4.397 4.320 -0.000 0.000 0.207 320 K C 2.514 179.018 176.600 -0.159 0.000 1.049 320 K CA 0.808 57.050 56.287 -0.075 0.000 0.931 320 K CB -0.282 32.172 32.500 -0.078 0.000 0.714 320 K HN 0.249 nan 8.250 nan 0.000 0.440 321 L N 0.143 121.225 121.223 -0.236 0.000 2.027 321 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 321 L C 2.521 179.116 176.870 -0.459 0.000 1.074 321 L CA 1.185 55.714 54.840 -0.519 0.000 0.745 321 L CB -0.530 40.964 42.059 -0.942 0.000 0.898 321 L HN 0.227 nan 8.230 nan 0.000 0.433 322 A N -0.463 122.170 122.820 -0.311 0.000 1.933 322 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 322 A C 2.357 179.776 177.584 -0.275 0.000 1.175 322 A CA 1.678 53.431 52.037 -0.474 0.000 0.628 322 A CB -0.843 17.818 19.000 -0.566 0.000 0.814 322 A HN 0.195 nan 8.150 nan 0.000 0.444 323 V N 0.008 119.808 119.914 -0.191 0.000 2.282 323 V HA -0.376 3.744 4.120 -0.000 0.000 0.249 323 V C 2.699 178.718 176.094 -0.126 0.000 1.057 323 V CA 2.487 64.699 62.300 -0.147 0.000 1.032 323 V CB -0.864 30.957 31.823 -0.002 0.000 0.645 323 V HN 0.682 nan 8.190 nan 0.000 0.447 324 Q N -1.280 118.439 119.800 -0.135 0.000 2.084 324 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 324 Q C 2.143 178.085 176.000 -0.098 0.000 0.978 324 Q CA 2.188 57.916 55.803 -0.124 0.000 0.844 324 Q CB -0.354 28.268 28.738 -0.194 0.000 0.898 324 Q HN 0.700 nan 8.270 nan 0.000 0.426 325 F N 1.347 121.144 119.950 -0.253 0.000 2.069 325 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 325 F C 1.797 177.504 175.800 -0.156 0.000 1.113 325 F CA 1.403 59.300 58.000 -0.171 0.000 1.214 325 F CB -0.306 38.577 39.000 -0.195 0.000 0.978 325 F HN -0.034 nan 8.300 nan 0.000 0.474 326 L N 0.204 121.247 121.223 -0.299 0.000 2.127 326 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 326 L C 2.327 179.025 176.870 -0.286 0.000 1.089 326 L CA 1.556 56.116 54.840 -0.466 0.000 0.757 326 L CB -0.595 40.992 42.059 -0.786 0.000 0.899 326 L HN 0.163 nan 8.230 nan 0.000 0.434 327 K N -0.492 119.829 120.400 -0.133 0.000 2.432 327 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 327 K C 1.186 177.746 176.600 -0.067 0.000 1.038 327 K CA 0.649 56.944 56.287 0.014 0.000 0.986 327 K CB 0.159 32.693 32.500 0.058 0.000 0.782 327 K HN 0.438 nan 8.250 nan 0.000 0.485 328 G N 1.757 110.457 108.800 -0.166 0.000 2.134 328 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.209 328 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.209 328 G C -0.319 174.522 174.900 -0.099 0.000 0.993 328 G CA -0.280 44.726 45.100 -0.156 0.000 0.669 328 G HN 0.225 nan 8.290 nan 0.000 0.519 329 E N 0.228 120.375 120.200 -0.089 0.000 2.345 329 E HA 0.444 4.794 4.350 -0.000 0.000 0.259 329 E C 0.243 176.815 176.600 -0.046 0.000 1.117 329 E CA -0.657 55.705 56.400 -0.063 0.000 0.913 329 E CB 0.967 30.623 29.700 -0.073 0.000 1.057 329 E HN 0.297 nan 8.360 nan 0.000 0.432 330 E N 0.457 120.632 120.200 -0.043 0.000 2.360 330 E HA 0.175 4.525 4.350 -0.000 0.000 0.269 330 E C -1.316 175.230 176.600 -0.090 0.000 1.022 330 E CA -0.190 56.191 56.400 -0.032 0.000 0.887 330 E CB 0.817 30.500 29.700 -0.028 0.000 0.990 330 E HN 0.143 nan 8.360 nan 0.000 0.426 331 V N 5.231 125.084 119.914 -0.101 0.000 2.483 331 V HA 0.254 4.374 4.120 -0.000 0.000 0.297 331 V C -0.367 175.543 176.094 -0.307 0.000 1.027 331 V CA -1.037 61.064 62.300 -0.333 0.000 0.855 331 V CB 1.671 33.151 31.823 -0.571 0.000 0.995 331 V HN 0.640 nan 8.190 nan 0.000 0.424 332 N N 3.501 122.012 118.700 -0.314 0.000 2.918 332 N HA 0.175 4.915 4.740 -0.000 0.000 0.247 332 N C 0.500 175.889 175.510 -0.202 0.000 1.117 332 N CA -0.310 52.643 53.050 -0.161 0.000 1.005 332 N CB 0.330 38.762 38.487 -0.093 0.000 1.297 332 N HN 0.711 nan 8.380 nan 0.000 0.513 333 W N 1.229 122.382 121.300 -0.244 0.000 2.381 333 W HA -0.058 4.602 4.660 -0.000 0.000 0.301 333 W C 2.055 178.412 176.519 -0.270 0.000 1.205 333 W CA 0.349 57.413 57.345 -0.468 0.000 1.285 333 W CB 0.083 28.776 29.460 -1.278 0.000 1.133 333 W HN 0.445 nan 8.180 nan 0.000 0.521 334 E N 0.726 120.987 120.200 0.100 0.000 2.085 334 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 334 E C 1.935 178.623 176.600 0.148 0.000 0.994 334 E CA 1.714 58.230 56.400 0.194 0.000 0.801 334 E CB -0.147 29.672 29.700 0.198 0.000 0.743 334 E HN 0.188 nan 8.360 nan 0.000 0.453 335 K N -0.398 120.055 120.400 0.089 0.000 2.056 335 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 335 K C 1.363 178.004 176.600 0.069 0.000 1.035 335 K CA 1.253 57.583 56.287 0.072 0.000 0.955 335 K CB 0.014 32.536 32.500 0.036 0.000 0.769 335 K HN -0.022 nan 8.250 nan 0.000 0.447 336 D N -0.376 120.028 120.400 0.007 0.000 2.264 336 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 336 D C 1.240 177.574 176.300 0.056 0.000 0.966 336 D CA 0.860 54.841 54.000 -0.031 0.000 0.864 336 D CB 0.123 40.837 40.800 -0.142 0.000 0.933 336 D HN 0.175 nan 8.370 nan 0.000 0.499 337 F N -0.171 119.775 119.950 -0.007 0.000 2.534 337 F HA 0.050 4.577 4.527 0.000 0.000 0.274 337 F C 2.048 177.959 175.800 0.186 0.000 0.917 337 F CA 0.175 58.233 58.000 0.096 0.000 1.145 337 F CB -0.430 38.655 39.000 0.140 0.000 1.145 337 F HN -0.289 nan 8.300 nan 0.000 0.746 338 V N 1.227 121.344 119.914 0.339 0.000 2.220 338 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 338 V C 2.245 178.417 176.094 0.130 0.000 1.049 338 V CA 2.524 64.975 62.300 0.251 0.000 1.003 338 V CB -0.826 31.211 31.823 0.357 0.000 0.634 338 V HN 0.373 nan 8.190 nan 0.000 0.444 339 E N -0.783 119.507 120.200 0.150 0.000 2.086 339 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 339 E C 1.300 177.993 176.600 0.155 0.000 1.012 339 E CA 1.618 58.098 56.400 0.134 0.000 0.812 339 E CB -0.235 29.545 29.700 0.133 0.000 0.743 339 E HN 0.787 nan 8.360 nan 0.000 0.453 344 G N 1.994 110.529 108.800 -0.443 0.000 2.421 344 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 344 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 344 G C 1.237 176.046 174.900 -0.152 0.000 1.171 344 G CA 1.221 45.980 45.100 -0.567 0.000 0.775 344 G HN 0.338 nan 8.290 nan 0.000 0.543 345 I N 1.649 122.059 120.570 -0.266 0.000 2.394 345 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 345 I C 1.912 177.930 176.117 -0.165 0.000 1.136 345 I CA 1.026 62.111 61.300 -0.358 0.000 1.425 345 I CB -0.814 36.958 38.000 -0.381 0.000 1.079 345 I HN 0.094 nan 8.210 nan 0.000 0.425 346 D N 0.493 120.780 120.400 -0.189 0.000 2.183 346 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 346 D C 2.180 178.155 176.300 -0.543 0.000 0.969 346 D CA 1.130 55.008 54.000 -0.204 0.000 0.842 346 D CB -0.093 40.659 40.800 -0.079 0.000 0.957 346 D HN 0.239 nan 8.370 nan 0.000 0.484 347 T N 0.559 114.694 114.554 -0.699 0.000 2.674 347 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 347 T C 1.765 176.278 174.700 -0.312 0.000 1.039 347 T CA 0.772 62.361 62.100 -0.851 0.000 1.150 347 T CB -0.433 68.077 68.868 -0.597 0.000 0.864 347 T HN 0.042 nan 8.240 nan 0.000 0.427 348 F N 1.510 121.385 119.950 -0.125 0.000 2.171 348 F HA 0.014 4.541 4.527 0.000 0.000 0.300 348 F C 2.540 178.440 175.800 0.166 0.000 1.090 348 F CA 0.841 58.869 58.000 0.047 0.000 1.293 348 F CB -0.396 38.675 39.000 0.119 0.000 1.013 348 F HN 0.010 nan 8.300 nan 0.000 0.486 349 R N -0.229 120.433 120.500 0.269 0.000 2.117 349 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 349 R C 2.191 178.691 176.300 0.333 0.000 1.143 349 R CA 1.868 58.166 56.100 0.330 0.000 0.968 349 R CB -0.491 29.906 30.300 0.161 0.000 0.863 349 R HN 0.147 nan 8.270 nan 0.000 0.444 350 S N -0.114 115.711 115.700 0.208 0.000 2.383 350 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 350 S C 1.403 176.091 174.600 0.146 0.000 1.026 350 S CA 1.083 59.395 58.200 0.187 0.000 0.981 350 S CB -0.187 63.161 63.200 0.246 0.000 0.818 350 S HN 0.305 nan 8.310 nan 0.000 0.472 351 F N 0.967 120.989 119.950 0.121 0.000 2.259 351 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 351 F C 2.211 178.255 175.800 0.406 0.000 1.088 351 F CA 0.402 58.485 58.000 0.137 0.000 1.358 351 F CB -0.511 38.412 39.000 -0.128 0.000 1.040 351 F HN 0.000 nan 8.300 nan 0.000 0.505 352 V N -0.698 119.562 119.914 0.577 0.000 2.307 352 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 352 V C 2.279 178.628 176.094 0.424 0.000 1.045 352 V CA 2.362 64.918 62.300 0.425 0.000 1.024 352 V CB -1.070 30.857 31.823 0.173 0.000 0.651 352 V HN 0.327 nan 8.190 nan 0.000 0.449 353 T N 0.583 115.383 114.554 0.410 0.000 2.635 353 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 353 T C 1.900 176.728 174.700 0.212 0.000 1.040 353 T CA 1.817 64.132 62.100 0.358 0.000 1.156 353 T CB -0.804 68.242 68.868 0.295 0.000 0.863 353 T HN 0.630 nan 8.240 nan 0.000 0.430 354 G N 0.120 108.990 108.800 0.117 0.000 2.432 354 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 354 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 354 G C 1.415 176.275 174.900 -0.066 0.000 1.135 354 G CA 0.529 45.609 45.100 -0.032 0.000 0.767 354 G HN 0.635 nan 8.290 nan 0.000 0.550 355 W N 0.163 121.373 121.300 -0.150 0.000 2.363 355 W HA -0.101 4.559 4.660 -0.000 0.000 0.296 355 W C 1.535 177.721 176.519 -0.555 0.000 1.212 355 W CA 0.973 58.078 57.345 -0.400 0.000 1.260 355 W CB -0.035 29.074 29.460 -0.584 0.000 1.131 355 W HN 0.356 nan 8.180 nan 0.000 0.530 356 Y N 0.886 121.103 120.300 -0.138 0.000 2.509 356 Y HA -0.061 4.489 4.550 -0.000 0.000 0.270 356 Y C 1.940 177.719 175.900 -0.201 0.000 1.103 356 Y CA 1.408 59.403 58.100 -0.175 0.000 1.278 356 Y CB -0.494 37.998 38.460 0.053 0.000 1.087 356 Y HN -0.018 nan 8.280 nan 0.000 0.542 357 D N -1.646 118.720 120.400 -0.056 0.000 2.340 357 D HA 0.183 4.823 4.640 -0.000 0.000 0.217 357 D C 1.851 178.061 176.300 -0.149 0.000 1.081 357 D CA 0.699 54.663 54.000 -0.060 0.000 0.842 357 D CB 0.058 40.855 40.800 -0.004 0.000 0.934 357 D HN 0.286 nan 8.370 nan 0.000 0.511 358 G N 0.284 108.899 108.800 -0.308 0.000 2.284 358 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.247 358 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.247 358 G C 1.384 176.156 174.900 -0.213 0.000 1.012 358 G CA 1.098 46.020 45.100 -0.296 0.000 0.618 358 G HN 0.606 nan 8.290 nan 0.000 0.521 359 T N -0.819 113.627 114.554 -0.180 0.000 2.746 359 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 359 T C 2.296 176.902 174.700 -0.157 0.000 1.039 359 T CA 1.882 63.903 62.100 -0.132 0.000 1.142 359 T CB -0.152 68.646 68.868 -0.116 0.000 0.866 359 T HN 0.725 nan 8.240 nan 0.000 0.444 360 L N 1.171 122.239 121.223 -0.258 0.000 2.056 360 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 360 L C 2.551 179.196 176.870 -0.375 0.000 1.078 360 L CA 1.687 56.300 54.840 -0.379 0.000 0.749 360 L CB -0.967 40.833 42.059 -0.431 0.000 0.901 360 L HN 0.451 nan 8.230 nan 0.000 0.433 361 H N -1.322 117.519 119.070 -0.381 0.000 2.387 361 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 361 H C 2.075 177.446 175.328 0.072 0.000 1.099 361 H CA 0.731 56.705 56.048 -0.123 0.000 1.315 361 H CB 0.083 29.812 29.762 -0.055 0.000 1.380 361 H HN 0.524 nan 8.280 nan 0.000 0.513 362 A N 0.662 123.561 122.820 0.131 0.000 1.969 362 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 362 A C 2.593 180.253 177.584 0.128 0.000 1.169 362 A CA 1.221 53.334 52.037 0.126 0.000 0.635 362 A CB -0.507 18.530 19.000 0.062 0.000 0.810 362 A HN 0.180 nan 8.150 nan 0.000 0.445 363 V N -1.197 118.778 119.914 0.102 0.000 2.346 363 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 363 V C 2.271 178.519 176.094 0.256 0.000 1.037 363 V CA 1.524 63.932 62.300 0.181 0.000 1.029 363 V CB -1.017 30.930 31.823 0.207 0.000 0.663 363 V HN 0.487 nan 8.190 nan 0.000 0.454 364 F N 0.154 120.035 119.950 -0.114 0.000 2.095 364 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 364 F C 1.838 177.352 175.800 -0.478 0.000 1.104 364 F CA 1.247 59.018 58.000 -0.382 0.000 1.232 364 F CB -0.838 37.668 39.000 -0.823 0.000 0.987 364 F HN 0.195 nan 8.300 nan 0.000 0.475 365 F N -0.577 119.527 119.950 0.257 0.000 2.684 365 F HA 0.487 5.014 4.527 -0.000 0.000 0.298 365 F C 0.956 176.810 175.800 0.089 0.000 1.120 365 F CA -0.756 57.322 58.000 0.130 0.000 1.332 365 F CB -1.158 37.894 39.000 0.087 0.000 0.986 365 F HN -0.194 nan 8.300 nan 0.000 0.524 366 A N 0.946 123.885 122.820 0.199 0.000 2.483 366 A HA 0.174 4.494 4.320 -0.000 0.000 0.238 366 A C 0.633 178.281 177.584 0.107 0.000 1.070 366 A CA -0.378 51.742 52.037 0.139 0.000 0.770 366 A CB 0.214 19.285 19.000 0.118 0.000 1.008 366 A HN 0.321 nan 8.150 nan 0.000 0.497 367 K N 1.732 122.181 120.400 0.081 0.000 2.326 367 K HA 0.062 4.382 4.320 -0.000 0.000 0.275 367 K C -0.181 176.441 176.600 0.037 0.000 1.018 367 K CA -0.042 56.279 56.287 0.056 0.000 0.962 367 K CB 0.081 32.607 32.500 0.045 0.000 0.953 367 K HN 0.806 nan 8.250 nan 0.000 0.475 368 N N 2.147 120.861 118.700 0.022 0.000 2.688 368 N HA -0.125 4.615 4.740 -0.000 0.000 0.258 368 N C -2.426 173.086 175.510 0.004 0.000 1.016 368 N CA 0.356 53.409 53.050 0.006 0.000 0.747 368 N CB -1.506 36.983 38.487 0.004 0.000 0.895 368 N HN 0.558 nan 8.380 nan 0.000 0.543 369 P HA 0.055 nan 4.420 nan 0.000 0.268 369 P C 0.047 177.338 177.300 -0.016 0.000 1.205 369 P CA 0.165 63.274 63.100 0.014 0.000 0.771 369 P CB 0.579 32.281 31.700 0.003 0.000 0.858 370 D N 3.935 124.313 120.400 -0.037 0.000 2.450 370 D HA 0.001 4.641 4.640 -0.000 0.000 0.247 370 D C -1.090 175.181 176.300 -0.048 0.000 1.162 370 D CA -1.378 52.550 54.000 -0.119 0.000 0.879 370 D CB 0.508 41.071 40.800 -0.395 0.000 1.163 370 D HN 0.195 nan 8.370 nan 0.000 0.472 371 P HA -0.081 nan 4.420 nan 0.000 0.225 371 P C 0.356 177.688 177.300 0.054 0.000 1.156 371 P CA 0.637 63.737 63.100 0.001 0.000 0.787 371 P CB 0.415 32.111 31.700 -0.007 0.000 0.802 372 D N -0.764 119.672 120.400 0.060 0.000 2.162 372 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 372 D C 2.033 178.484 176.300 0.253 0.000 0.967 372 D CA 1.033 55.122 54.000 0.150 0.000 0.840 372 D CB -0.787 40.101 40.800 0.147 0.000 0.972 372 D HN 0.406 nan 8.370 nan 0.000 0.482 373 H N 0.113 119.256 119.070 0.122 0.000 2.387 373 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 373 H C 1.991 177.301 175.328 -0.031 0.000 1.090 373 H CA 0.911 57.048 56.048 0.148 0.000 1.332 373 H CB 0.408 30.316 29.762 0.243 0.000 1.386 373 H HN -0.043 nan 8.280 nan 0.000 0.516 374 K N 1.220 121.728 120.400 0.179 0.000 2.032 374 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 374 K C 0.952 177.670 176.600 0.197 0.000 1.048 374 K CA 0.731 57.137 56.287 0.198 0.000 0.927 374 K CB 0.133 32.663 32.500 0.050 0.000 0.712 374 K HN 0.092 nan 8.250 nan 0.000 0.441 378 C N 1.285 120.491 119.300 -0.156 0.000 2.413 378 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 378 C C 2.891 177.915 174.990 0.056 0.000 1.265 378 C CA 2.230 61.253 59.018 0.009 0.000 1.752 378 C CB -0.692 27.202 27.740 0.257 0.000 1.998 378 C HN 0.544 nan 8.230 nan 0.000 0.489 379 S N -0.213 115.511 115.700 0.039 0.000 2.489 379 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 379 S C 1.643 176.234 174.600 -0.016 0.000 0.995 379 S CA 1.049 59.311 58.200 0.104 0.000 0.934 379 S CB 0.004 63.306 63.200 0.169 0.000 0.771 379 S HN 0.585 nan 8.310 nan 0.000 0.522 380 V N 1.759 121.523 119.914 -0.251 0.000 2.488 380 V HA -0.012 4.108 4.120 -0.000 0.000 0.246 380 V C 1.937 177.756 176.094 -0.458 0.000 1.046 380 V CA 1.249 63.219 62.300 -0.550 0.000 1.053 380 V CB -0.513 30.703 31.823 -1.013 0.000 0.679 380 V HN 0.452 nan 8.190 nan 0.000 0.458 381 L N 0.248 121.296 121.223 -0.293 0.000 2.217 381 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 381 L C 2.438 179.364 176.870 0.093 0.000 1.107 381 L CA 1.161 55.980 54.840 -0.036 0.000 0.783 381 L CB -0.624 41.443 42.059 0.013 0.000 0.919 381 L HN 0.329 nan 8.230 nan 0.000 0.442 382 A N -0.252 122.572 122.820 0.007 0.000 2.208 382 A HA 0.293 4.613 4.320 -0.000 0.000 0.209 382 A C 1.776 179.228 177.584 -0.219 0.000 1.161 382 A CA 0.791 52.685 52.037 -0.237 0.000 0.782 382 A CB -0.350 18.586 19.000 -0.107 0.000 0.816 382 A HN 0.508 nan 8.150 nan 0.000 0.477 383 G N -2.415 106.309 108.800 -0.126 0.000 2.141 383 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.231 383 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.231 383 G C 0.037 174.737 174.900 -0.333 0.000 0.984 383 G CA 0.247 45.232 45.100 -0.192 0.000 0.660 383 G HN 0.453 nan 8.290 nan 0.000 0.525 384 Y N 0.909 121.215 120.300 0.010 0.000 2.930 384 Y HA 0.379 4.929 4.550 -0.000 0.000 0.386 384 Y C 1.807 177.706 175.900 -0.001 0.000 1.185 384 Y CA 0.209 58.375 58.100 0.111 0.000 1.922 384 Y CB 0.244 38.761 38.460 0.094 0.000 2.006 384 Y HN 0.429 nan 8.280 nan 0.000 0.431 385 V N -3.213 116.583 119.914 -0.197 0.000 3.415 385 V HA 0.075 4.195 4.120 -0.000 0.000 0.325 385 V C 0.668 176.441 176.094 -0.534 0.000 1.313 385 V CA -0.009 62.001 62.300 -0.483 0.000 1.228 385 V CB -0.554 30.769 31.823 -0.833 0.000 1.131 385 V HN 0.635 nan 8.190 nan 0.000 0.433 386 W N -0.475 120.858 121.300 0.054 0.000 3.008 386 W HA 0.377 5.037 4.660 -0.000 0.000 0.355 386 W C 0.432 177.022 176.519 0.119 0.000 1.095 386 W CA -0.549 56.848 57.345 0.086 0.000 1.738 386 W CB 0.481 30.023 29.460 0.138 0.000 1.091 386 W HN 0.346 nan 8.180 nan 0.000 0.574 387 D N 1.981 122.564 120.400 0.305 0.000 2.383 387 D HA 0.027 4.667 4.640 -0.000 0.000 0.245 387 D C 1.255 177.674 176.300 0.198 0.000 1.263 387 D CA 0.519 54.673 54.000 0.257 0.000 0.936 387 D CB 0.828 41.796 40.800 0.279 0.000 1.053 387 D HN -0.203 nan 8.370 nan 0.000 0.507 388 K N 2.592 123.097 120.400 0.175 0.000 2.515 388 K HA -0.043 4.277 4.320 -0.000 0.000 0.196 388 K C 0.803 177.479 176.600 0.126 0.000 1.038 388 K CA 0.211 56.575 56.287 0.128 0.000 0.967 388 K CB 0.176 32.743 32.500 0.112 0.000 0.780 388 K HN 0.411 nan 8.250 nan 0.000 0.483 389 N N 1.169 119.984 118.700 0.191 0.000 2.409 389 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 389 N C 0.569 176.208 175.510 0.215 0.000 1.032 389 N CA 0.305 53.499 53.050 0.241 0.000 0.898 389 N CB -0.251 38.430 38.487 0.323 0.000 0.971 389 N HN 0.148 nan 8.380 nan 0.000 0.441 390 N N 2.485 121.279 118.700 0.157 0.000 2.416 390 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 390 N C -1.805 173.627 175.510 -0.129 0.000 1.195 390 N CA -1.610 51.305 53.050 -0.225 0.000 0.943 390 N CB 1.353 39.815 38.487 -0.042 0.000 1.115 390 N HN -0.055 nan 8.380 nan 0.000 0.481 391 P HA -0.080 nan 4.420 nan 0.000 0.218 391 P C 0.862 178.057 177.300 -0.175 0.000 1.148 391 P CA 1.172 64.169 63.100 -0.172 0.000 0.822 391 P CB 0.011 31.570 31.700 -0.234 0.000 0.784 392 F N -1.475 118.390 119.950 -0.142 0.000 2.365 392 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 392 F C 2.161 178.001 175.800 0.067 0.000 1.090 392 F CA 0.881 58.870 58.000 -0.019 0.000 1.408 392 F CB -0.727 38.301 39.000 0.048 0.000 1.060 392 F HN -0.232 nan 8.300 nan 0.000 0.534 393 V N -0.747 119.255 119.914 0.148 0.000 2.426 393 V HA -0.159 3.961 4.120 -0.000 0.000 0.242 393 V C 2.351 178.513 176.094 0.112 0.000 1.036 393 V CA 1.324 63.693 62.300 0.114 0.000 1.044 393 V CB -0.331 31.517 31.823 0.043 0.000 0.688 393 V HN 0.059 nan 8.190 nan 0.000 0.462 394 K N 1.484 121.902 120.400 0.030 0.000 2.063 394 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 394 K C 1.502 178.039 176.600 -0.104 0.000 1.048 394 K CA 1.743 58.019 56.287 -0.018 0.000 0.928 394 K CB -0.210 32.272 32.500 -0.030 0.000 0.713 394 K HN 0.369 nan 8.250 nan 0.000 0.442 395 K N -0.229 120.086 120.400 -0.143 0.000 2.699 395 K HA 0.075 4.395 4.320 -0.000 0.000 0.210 395 K C 0.735 177.188 176.600 -0.246 0.000 1.076 395 K CA 0.124 56.274 56.287 -0.229 0.000 1.109 395 K CB 0.186 32.541 32.500 -0.242 0.000 0.862 395 K HN 0.400 nan 8.250 nan 0.000 0.470 396 H N 0.468 119.488 119.070 -0.084 0.000 2.352 396 H HA -0.169 4.387 4.556 0.000 0.000 0.299 396 H C 1.442 176.703 175.328 -0.112 0.000 1.097 396 H CA 2.159 58.172 56.048 -0.060 0.000 1.311 396 H CB -0.379 29.411 29.762 0.046 0.000 1.377 396 H HN 0.229 nan 8.280 nan 0.000 0.504 397 N N -0.612 117.909 118.700 -0.299 0.000 2.521 397 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 397 N C 0.888 176.321 175.510 -0.127 0.000 1.146 397 N CA 1.205 54.206 53.050 -0.082 0.000 0.893 397 N CB -0.156 38.280 38.487 -0.085 0.000 0.975 397 N HN 0.479 nan 8.380 nan 0.000 0.451 398 T N -0.361 114.084 114.554 -0.182 0.000 3.058 398 T HA 0.234 4.584 4.350 -0.000 0.000 0.247 398 T C 1.326 175.911 174.700 -0.192 0.000 0.987 398 T CA -0.317 61.684 62.100 -0.164 0.000 1.062 398 T CB -0.022 68.748 68.868 -0.163 0.000 1.048 398 T HN 0.075 nan 8.240 nan 0.000 0.468 399 I N 2.071 122.488 120.570 -0.256 0.000 2.248 399 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 399 I C 1.830 177.770 176.117 -0.295 0.000 1.107 399 I CA 1.433 62.524 61.300 -0.348 0.000 1.373 399 I CB -0.272 37.387 38.000 -0.569 0.000 1.055 399 I HN 0.226 nan 8.210 nan 0.000 0.418 400 L N -0.461 120.607 121.223 -0.259 0.000 2.044 400 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 400 L C 2.467 179.252 176.870 -0.142 0.000 1.075 400 L CA 1.380 56.095 54.840 -0.207 0.000 0.747 400 L CB -0.739 41.144 42.059 -0.293 0.000 0.903 400 L HN 0.122 nan 8.230 nan 0.000 0.435 401 K N -0.606 119.715 120.400 -0.131 0.000 2.057 401 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 401 K C 2.125 178.674 176.600 -0.084 0.000 1.049 401 K CA 1.689 57.920 56.287 -0.093 0.000 0.931 401 K CB -0.414 32.039 32.500 -0.079 0.000 0.714 401 K HN 0.116 nan 8.250 nan 0.000 0.440 402 T N 1.365 115.856 114.554 -0.106 0.000 2.720 402 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 402 T C 1.545 176.200 174.700 -0.075 0.000 1.037 402 T CA 0.880 62.922 62.100 -0.095 0.000 1.144 402 T CB -0.051 68.740 68.868 -0.128 0.000 0.864 402 T HN 0.098 nan 8.240 nan 0.000 0.444 403 L N 0.395 121.567 121.223 -0.086 0.000 2.217 403 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 403 L C 2.797 179.673 176.870 0.009 0.000 1.107 403 L CA 1.250 56.072 54.840 -0.031 0.000 0.783 403 L CB -1.000 41.045 42.059 -0.023 0.000 0.919 403 L HN 0.265 nan 8.230 nan 0.000 0.442 404 A N 0.294 123.106 122.820 -0.013 0.000 1.873 404 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 404 A C 2.275 179.861 177.584 0.004 0.000 1.186 404 A CA 1.877 53.914 52.037 0.001 0.000 0.616 404 A CB -0.380 18.606 19.000 -0.024 0.000 0.823 404 A HN 0.249 nan 8.150 nan 0.000 0.442 405 K N -0.031 120.362 120.400 -0.011 0.000 2.001 405 K HA -0.142 4.178 4.320 -0.000 0.000 0.214 405 K C 1.711 178.313 176.600 0.003 0.000 1.050 405 K CA 2.117 58.399 56.287 -0.008 0.000 0.934 405 K CB -0.912 31.577 32.500 -0.019 0.000 0.718 405 K HN 0.159 nan 8.250 nan 0.000 0.443 406 V N 1.151 121.067 119.914 0.004 0.000 2.250 406 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 406 V C 2.333 178.445 176.094 0.030 0.000 1.060 406 V CA 2.366 64.676 62.300 0.018 0.000 1.030 406 V CB -0.488 31.352 31.823 0.028 0.000 0.643 406 V HN 0.351 nan 8.190 nan 0.000 0.445 407 I N -0.935 119.660 120.570 0.041 0.000 2.163 407 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 407 I C 1.878 178.017 176.117 0.037 0.000 1.085 407 I CA 1.070 62.400 61.300 0.050 0.000 1.347 407 I CB -0.282 37.758 38.000 0.066 0.000 1.044 407 I HN 0.455 nan 8.210 nan 0.000 0.408 411 E N 0.000 120.212 120.200 0.021 0.000 2.725 411 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 411 E CA 0.000 56.411 56.400 0.019 0.000 0.976 411 E CB 0.000 29.714 29.700 0.023 0.000 0.812 411 E HN 0.000 nan 8.360 nan 0.000 0.440