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 2jgt_1_B DATA FIRST_RESID 45 DATA SEQUENCE EPFAIVMEQV KSPTEAVIRG KDTILLGTYN YMGMTFDPDV IAAGKEALEK DATA SEQUENCE FGSGTNGSRM LNGTFHDHME VEQALRDFYG TTGAIVFSTG YMANLGIIST DATA SEQUENCE LAXXGEYVIL DADSXXXXXX XXXXGNAEIV RFRHNSVEDL DKRLGRLPKE DATA SEQUENCE PAKLVVLEGV YSMLGDIAPL KEMVAVAKKH GAMVLVDEAH SMGFFGPNGR DATA SEQUENCE GVYEAQGLEG QIDFVVGTFS KSVGTVGGFV VSNHPKFEAV RLACRPYIFT DATA SEQUENCE ASLPPSVVAT ATTSIRKLMT AHEKRERLWS NARALHGGLK AMGFRLGTET DATA SEQUENCE CDSAIVAVML EDQEQAAMMW QALLDGGLYV NMARPPATPA GTFLLRCSIC DATA SEQUENCE AEHTPAQIQT VLGMFQAAGR AVGVI 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 45 E HA 0.000 nan 4.350 nan 0.000 0.291 45 E C 0.000 176.609 176.600 0.014 0.000 1.382 45 E CA 0.000 56.409 56.400 0.015 0.000 0.976 45 E CB 0.000 29.704 29.700 0.006 0.000 0.812 46 P HA -0.044 nan 4.420 nan 0.000 0.210 46 P C 0.468 177.760 177.300 -0.014 0.000 1.189 46 P CA 1.291 64.462 63.100 0.119 0.000 0.920 46 P CB 0.197 32.050 31.700 0.254 0.000 0.782 47 F N -1.296 118.563 119.950 -0.151 0.000 2.739 47 F HA 0.451 4.978 4.527 -0.001 0.000 0.366 47 F C 0.278 176.071 175.800 -0.013 0.000 1.279 47 F CA -0.889 56.951 58.000 -0.267 0.000 1.151 47 F CB 0.332 38.972 39.000 -0.600 0.000 1.132 47 F HN -0.094 nan 8.300 nan 0.000 0.511 48 A N 1.782 124.687 122.820 0.141 0.000 2.515 48 A HA 0.325 4.644 4.320 -0.002 0.000 0.263 48 A C 0.006 177.656 177.584 0.110 0.000 1.096 48 A CA 0.370 52.471 52.037 0.107 0.000 0.769 48 A CB -0.238 18.797 19.000 0.059 0.000 1.040 48 A HN 0.259 nan 8.150 nan 0.000 0.505 49 I N 4.541 125.154 120.570 0.072 0.000 2.328 49 I HA 0.234 4.403 4.170 -0.002 0.000 0.287 49 I C -0.244 175.829 176.117 -0.073 0.000 1.012 49 I CA -0.391 60.884 61.300 -0.041 0.000 1.195 49 I CB 1.103 38.953 38.000 -0.250 0.000 1.350 49 I HN 0.279 nan 8.210 nan 0.000 0.464 50 V N 7.727 127.607 119.914 -0.057 0.000 2.384 50 V HA 0.406 4.525 4.120 -0.002 0.000 0.287 50 V C 0.360 176.417 176.094 -0.060 0.000 1.020 50 V CA -0.562 61.711 62.300 -0.044 0.000 0.850 50 V CB 1.681 33.492 31.823 -0.019 0.000 0.987 50 V HN 0.537 nan 8.190 nan 0.000 0.436 51 M N 4.094 123.660 119.600 -0.056 0.000 2.152 51 M HA 0.379 4.858 4.480 -0.002 0.000 0.354 51 M C 0.852 177.141 176.300 -0.018 0.000 1.173 51 M CA -0.186 55.085 55.300 -0.048 0.000 1.110 51 M CB 0.892 33.465 32.600 -0.046 0.000 1.366 51 M HN 0.630 nan 8.290 nan 0.000 0.415 52 E N 1.826 122.015 120.200 -0.018 0.000 2.047 52 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 52 E C 0.033 176.635 176.600 0.003 0.000 0.987 52 E CA 1.176 57.572 56.400 -0.006 0.000 0.799 52 E CB 0.328 30.022 29.700 -0.010 0.000 0.752 52 E HN 0.649 nan 8.360 nan 0.000 0.449 53 Q N 0.506 120.305 119.800 -0.001 0.000 2.310 53 Q HA 0.377 4.716 4.340 -0.002 0.000 0.270 53 Q C -1.491 174.509 176.000 -0.000 0.000 1.025 53 Q CA -0.431 55.375 55.803 0.005 0.000 0.772 53 Q CB 2.929 31.665 28.738 -0.002 0.000 1.253 53 Q HN -0.075 nan 8.270 nan 0.000 0.450 54 V N 3.534 123.461 119.914 0.021 0.000 2.294 54 V HA 0.131 4.250 4.120 -0.002 0.000 0.272 54 V C 0.791 176.827 176.094 -0.097 0.000 1.027 54 V CA -0.353 61.944 62.300 -0.005 0.000 0.823 54 V CB 0.957 32.843 31.823 0.104 0.000 1.030 54 V HN 0.744 nan 8.190 nan 0.000 0.457 55 K N 2.383 122.696 120.400 -0.145 0.000 2.025 55 K HA -0.027 4.292 4.320 -0.002 0.000 0.207 55 K C 0.945 177.307 176.600 -0.396 0.000 1.049 55 K CA 1.509 57.683 56.287 -0.188 0.000 0.933 55 K CB 0.146 32.571 32.500 -0.125 0.000 0.714 55 K HN 0.841 nan 8.250 nan 0.000 0.438 56 S N -2.375 113.013 115.700 -0.521 0.000 2.727 56 S HA 0.277 4.746 4.470 -0.002 0.000 0.278 56 S C -2.632 171.584 174.600 -0.640 0.000 1.186 56 S CA -1.160 56.598 58.200 -0.737 0.000 0.836 56 S CB 1.352 64.333 63.200 -0.365 0.000 1.186 56 S HN -0.253 nan 8.310 nan 0.000 0.499 57 P HA 0.067 nan 4.420 nan 0.000 0.226 57 P C 1.150 178.361 177.300 -0.148 0.000 1.153 57 P CA 1.610 64.636 63.100 -0.125 0.000 0.777 57 P CB -0.199 31.486 31.700 -0.024 0.000 0.794 58 T N -4.537 109.897 114.554 -0.200 0.000 3.010 58 T HA 0.158 4.507 4.350 -0.002 0.000 0.257 58 T C 0.285 174.965 174.700 -0.034 0.000 1.020 58 T CA -0.317 61.669 62.100 -0.190 0.000 0.938 58 T CB -0.224 68.451 68.868 -0.323 0.000 1.049 58 T HN 0.224 nan 8.240 nan 0.000 0.522 59 E N 0.310 120.466 120.200 -0.072 0.000 2.331 59 E HA 0.752 5.102 4.350 -0.002 0.000 0.275 59 E C -1.206 175.356 176.600 -0.063 0.000 0.895 59 E CA -1.476 54.902 56.400 -0.038 0.000 0.753 59 E CB 2.044 31.726 29.700 -0.032 0.000 1.216 59 E HN 0.224 nan 8.360 nan 0.000 0.434 60 A N 1.696 124.497 122.820 -0.033 0.000 2.567 60 A HA 0.640 4.959 4.320 -0.002 0.000 0.289 60 A C -1.342 176.223 177.584 -0.032 0.000 1.177 60 A CA -0.787 51.227 52.037 -0.037 0.000 0.694 60 A CB 1.673 20.657 19.000 -0.027 0.000 1.292 60 A HN 0.362 nan 8.150 nan 0.000 0.425 61 V N 1.281 121.176 119.914 -0.032 0.000 2.333 61 V HA 0.424 4.543 4.120 -0.002 0.000 0.274 61 V C -0.621 175.448 176.094 -0.042 0.000 1.028 61 V CA 0.110 62.390 62.300 -0.033 0.000 0.851 61 V CB 0.423 32.231 31.823 -0.025 0.000 1.000 61 V HN 0.544 nan 8.190 nan 0.000 0.456 62 I N 5.211 125.750 120.570 -0.052 0.000 2.406 62 I HA 0.505 4.674 4.170 -0.002 0.000 0.290 62 I C 0.670 176.755 176.117 -0.053 0.000 0.999 62 I CA -0.830 60.430 61.300 -0.066 0.000 1.124 62 I CB 1.468 39.406 38.000 -0.103 0.000 1.289 62 I HN 0.590 nan 8.210 nan 0.000 0.441 63 R N 4.212 124.687 120.500 -0.042 0.000 3.405 63 R HA -0.230 4.110 4.340 -0.002 0.000 0.258 63 R C 0.988 177.269 176.300 -0.032 0.000 1.030 63 R CA 0.589 56.669 56.100 -0.033 0.000 0.691 63 R CB -1.903 28.377 30.300 -0.033 0.000 1.093 63 R HN 1.204 nan 8.270 nan 0.000 0.448 64 G N -0.688 108.095 108.800 -0.029 0.000 2.184 64 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.264 64 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.264 64 G C 0.006 174.889 174.900 -0.028 0.000 0.975 64 G CA 0.825 45.910 45.100 -0.025 0.000 0.642 64 G HN 0.394 nan 8.290 nan 0.000 0.536 65 K N 0.896 121.275 120.400 -0.035 0.000 2.221 65 K HA 0.390 4.709 4.320 -0.002 0.000 0.258 65 K C -0.887 175.692 176.600 -0.034 0.000 0.944 65 K CA -0.988 55.277 56.287 -0.037 0.000 0.823 65 K CB 1.295 33.767 32.500 -0.047 0.000 1.113 65 K HN 0.042 nan 8.250 nan 0.000 0.431 66 D N 2.571 122.954 120.400 -0.029 0.000 2.412 66 D HA 0.029 4.668 4.640 -0.002 0.000 0.257 66 D C -0.498 175.788 176.300 -0.024 0.000 1.217 66 D CA 0.751 54.736 54.000 -0.025 0.000 0.897 66 D CB 0.784 41.572 40.800 -0.021 0.000 1.132 66 D HN 0.326 nan 8.370 nan 0.000 0.493 67 T N 2.896 117.439 114.554 -0.018 0.000 2.848 67 T HA 0.405 4.754 4.350 -0.002 0.000 0.285 67 T C 0.715 175.430 174.700 0.025 0.000 0.995 67 T CA -0.615 61.481 62.100 -0.007 0.000 0.970 67 T CB 1.192 70.052 68.868 -0.014 0.000 0.976 67 T HN 0.142 nan 8.240 nan 0.000 0.441 68 I N 3.257 123.852 120.570 0.041 0.000 2.496 68 I HA 0.188 4.357 4.170 -0.002 0.000 0.285 68 I C 0.070 176.273 176.117 0.144 0.000 1.080 68 I CA -0.386 60.967 61.300 0.088 0.000 1.404 68 I CB 0.482 38.530 38.000 0.081 0.000 1.403 68 I HN 0.344 nan 8.210 nan 0.000 0.539 69 L N 7.447 128.784 121.223 0.190 0.000 2.265 69 L HA 0.240 4.579 4.340 -0.002 0.000 0.288 69 L C 0.148 177.179 176.870 0.268 0.000 1.058 69 L CA -0.166 54.824 54.840 0.249 0.000 0.809 69 L CB 1.080 43.249 42.059 0.184 0.000 1.179 69 L HN 0.565 nan 8.230 nan 0.000 0.429 70 L N 2.904 124.213 121.223 0.143 0.000 3.573 70 L HA 0.406 4.745 4.340 -0.002 0.000 0.335 70 L C 0.627 177.448 176.870 -0.082 0.000 1.321 70 L CA 0.414 55.300 54.840 0.076 0.000 1.009 70 L CB 0.747 42.819 42.059 0.022 0.000 1.417 70 L HN 0.543 nan 8.230 nan 0.000 0.619 71 G N -0.688 107.978 108.800 -0.224 0.000 4.110 71 G HA2 0.317 4.276 3.960 -0.002 0.000 0.292 71 G HA3 0.317 4.276 3.960 -0.002 0.000 0.292 71 G C 0.242 175.009 174.900 -0.222 0.000 1.020 71 G CA 0.619 45.497 45.100 -0.371 0.000 0.808 71 G HN 0.368 nan 8.290 nan 0.000 0.474 72 T N -3.300 111.186 114.554 -0.113 0.000 2.937 72 T HA 0.523 4.872 4.350 -0.002 0.000 0.283 72 T C 0.102 174.626 174.700 -0.293 0.000 1.012 72 T CA -0.730 61.251 62.100 -0.199 0.000 0.997 72 T CB 1.737 70.606 68.868 0.001 0.000 1.136 72 T HN -0.042 nan 8.240 nan 0.000 0.551 73 Y N -0.170 120.056 120.300 -0.124 0.000 2.658 73 Y HA 0.408 4.957 4.550 -0.001 0.000 0.276 73 Y C 1.188 176.775 175.900 -0.521 0.000 1.167 73 Y CA -1.528 56.310 58.100 -0.438 0.000 1.230 73 Y CB -0.678 37.612 38.460 -0.284 0.000 1.144 73 Y HN 0.585 nan 8.280 nan 0.000 0.529 74 N N 0.581 119.208 118.700 -0.122 0.000 3.127 74 N HA -0.075 4.664 4.740 -0.002 0.000 0.317 74 N C 0.750 176.249 175.510 -0.019 0.000 1.242 74 N CA 0.291 53.322 53.050 -0.033 0.000 1.203 74 N CB -0.528 37.976 38.487 0.028 0.000 1.462 74 N HN 0.191 nan 8.380 nan 0.000 0.546 75 Y N 0.268 120.629 120.300 0.102 0.000 2.102 75 Y HA -0.217 4.332 4.550 -0.001 0.000 0.280 75 Y C 1.909 177.741 175.900 -0.113 0.000 1.178 75 Y CA 1.334 59.403 58.100 -0.052 0.000 1.146 75 Y CB -0.066 38.311 38.460 -0.138 0.000 0.968 75 Y HN 0.404 nan 8.280 nan 0.000 0.504 76 M N -1.076 118.606 119.600 0.136 0.000 2.431 76 M HA 0.303 4.782 4.480 -0.002 0.000 0.237 76 M C 1.453 177.790 176.300 0.062 0.000 1.130 76 M CA 0.807 56.154 55.300 0.079 0.000 1.002 76 M CB -0.677 32.005 32.600 0.136 0.000 1.524 76 M HN 0.466 nan 8.290 nan 0.000 0.482 77 G N 1.100 109.934 108.800 0.057 0.000 2.203 77 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.263 77 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.263 77 G C 0.840 175.798 174.900 0.096 0.000 1.012 77 G CA 0.433 45.569 45.100 0.060 0.000 0.749 77 G HN 0.332 nan 8.290 nan 0.000 0.512 78 M N 0.810 120.460 119.600 0.083 0.000 2.374 78 M HA -0.060 4.419 4.480 -0.002 0.000 0.264 78 M C 2.794 179.118 176.300 0.039 0.000 1.067 78 M CA 2.143 57.479 55.300 0.060 0.000 1.103 78 M CB -1.834 30.792 32.600 0.044 0.000 1.402 78 M HN 0.650 nan 8.290 nan 0.000 0.444 79 T N -2.079 112.504 114.554 0.047 0.000 2.849 79 T HA -0.158 4.191 4.350 -0.002 0.000 0.270 79 T C 1.285 175.834 174.700 -0.253 0.000 1.066 79 T CA 1.164 63.220 62.100 -0.074 0.000 1.130 79 T CB -0.544 68.302 68.868 -0.037 0.000 0.864 79 T HN 0.321 nan 8.240 nan 0.000 0.481 80 F N 1.154 121.104 119.950 -0.001 0.000 2.683 80 F HA 0.359 4.884 4.527 -0.002 0.000 0.306 80 F C 0.778 176.578 175.800 -0.001 0.000 1.102 80 F CA -1.312 56.687 58.000 -0.002 0.000 1.244 80 F CB 0.401 39.397 39.000 -0.007 0.000 1.029 80 F HN 0.141 nan 8.300 nan 0.000 0.545 81 D N 2.480 122.948 120.400 0.113 0.000 2.434 81 D HA -0.018 4.622 4.640 -0.002 0.000 0.252 81 D C -1.738 174.594 176.300 0.054 0.000 1.185 81 D CA -1.162 52.883 54.000 0.075 0.000 0.886 81 D CB 1.560 42.387 40.800 0.045 0.000 1.148 81 D HN 0.050 nan 8.370 nan 0.000 0.483 82 P HA -0.165 nan 4.420 nan 0.000 0.216 82 P C 0.721 178.038 177.300 0.027 0.000 1.154 82 P CA 1.057 64.184 63.100 0.046 0.000 0.865 82 P CB 0.283 32.009 31.700 0.044 0.000 0.789 83 D N -1.246 119.167 120.400 0.023 0.000 2.178 83 D HA -0.081 4.558 4.640 -0.002 0.000 0.202 83 D C 2.021 178.323 176.300 0.004 0.000 0.974 83 D CA 0.854 54.863 54.000 0.014 0.000 0.841 83 D CB -0.630 40.179 40.800 0.015 0.000 0.953 83 D HN 0.012 nan 8.370 nan 0.000 0.478 84 V N 1.903 121.816 119.914 -0.002 0.000 2.270 84 V HA -0.209 3.911 4.120 -0.002 0.000 0.245 84 V C 2.533 178.610 176.094 -0.027 0.000 1.043 84 V CA 0.956 63.243 62.300 -0.021 0.000 1.014 84 V CB -0.294 31.511 31.823 -0.031 0.000 0.645 84 V HN 0.144 nan 8.190 nan 0.000 0.447 85 I N 0.951 121.503 120.570 -0.029 0.000 2.113 85 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 85 I C 2.770 178.880 176.117 -0.012 0.000 1.064 85 I CA 2.253 63.533 61.300 -0.032 0.000 1.320 85 I CB -1.854 36.134 38.000 -0.020 0.000 1.028 85 I HN 0.335 nan 8.210 nan 0.000 0.406 86 A N 1.161 123.981 122.820 0.001 0.000 1.865 86 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 86 A C 2.634 180.223 177.584 0.009 0.000 1.191 86 A CA 2.625 54.666 52.037 0.007 0.000 0.623 86 A CB -1.006 18.000 19.000 0.011 0.000 0.826 86 A HN 0.466 nan 8.150 nan 0.000 0.444 87 A N -0.610 122.214 122.820 0.008 0.000 1.883 87 A HA 0.048 4.367 4.320 -0.002 0.000 0.217 87 A C 2.472 180.068 177.584 0.021 0.000 1.186 87 A CA 2.209 54.255 52.037 0.016 0.000 0.624 87 A CB -1.529 17.475 19.000 0.006 0.000 0.822 87 A HN 0.832 nan 8.150 nan 0.000 0.444 88 G N -0.545 108.258 108.800 0.005 0.000 2.446 88 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 88 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 88 G C 1.703 176.613 174.900 0.017 0.000 1.168 88 G CA 1.138 46.242 45.100 0.006 0.000 0.771 88 G HN 0.574 nan 8.290 nan 0.000 0.551 89 K N 0.040 120.445 120.400 0.009 0.000 2.057 89 K HA -0.047 4.272 4.320 -0.002 0.000 0.206 89 K C 2.369 178.978 176.600 0.015 0.000 1.050 89 K CA 1.072 57.365 56.287 0.010 0.000 0.935 89 K CB -0.167 32.336 32.500 0.004 0.000 0.715 89 K HN 0.383 nan 8.250 nan 0.000 0.439 90 E N 0.725 120.936 120.200 0.018 0.000 2.051 90 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 90 E C 1.994 178.613 176.600 0.032 0.000 0.991 90 E CA 1.103 57.511 56.400 0.014 0.000 0.799 90 E CB -0.038 29.673 29.700 0.019 0.000 0.748 90 E HN 0.289 nan 8.360 nan 0.000 0.449 91 A N 1.091 123.965 122.820 0.090 0.000 1.940 91 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 91 A C 2.110 179.793 177.584 0.166 0.000 1.176 91 A CA 1.171 53.328 52.037 0.200 0.000 0.631 91 A CB -0.602 18.507 19.000 0.182 0.000 0.814 91 A HN 0.321 nan 8.150 nan 0.000 0.446 92 L N -0.171 121.104 121.223 0.087 0.000 2.017 92 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 92 L C 2.366 179.256 176.870 0.033 0.000 1.073 92 L CA 2.656 57.533 54.840 0.063 0.000 0.745 92 L CB -0.872 41.208 42.059 0.036 0.000 0.894 92 L HN 0.573 nan 8.230 nan 0.000 0.432 93 E N -0.547 119.654 120.200 0.001 0.000 2.077 93 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 93 E C 2.135 178.681 176.600 -0.091 0.000 0.989 93 E CA 1.575 57.954 56.400 -0.034 0.000 0.800 93 E CB -0.002 29.676 29.700 -0.036 0.000 0.746 93 E HN 0.399 nan 8.360 nan 0.000 0.452 94 K N -1.188 119.111 120.400 -0.168 0.000 2.098 94 K HA -0.001 4.318 4.320 -0.002 0.000 0.203 94 K C 1.268 177.557 176.600 -0.517 0.000 1.051 94 K CA 0.945 56.978 56.287 -0.423 0.000 0.957 94 K CB 0.063 32.158 32.500 -0.676 0.000 0.738 94 K HN 0.185 nan 8.250 nan 0.000 0.447 95 F N 0.071 120.030 119.950 0.015 0.000 2.706 95 F HA 0.251 4.777 4.527 -0.002 0.000 0.308 95 F C 1.127 176.936 175.800 0.016 0.000 1.095 95 F CA 0.213 58.224 58.000 0.019 0.000 1.244 95 F CB 0.703 39.719 39.000 0.027 0.000 1.063 95 F HN 0.134 nan 8.300 nan 0.000 0.582 96 G N 0.712 109.594 108.800 0.136 0.000 2.681 96 G HA2 -0.264 3.696 3.960 -0.002 0.000 0.220 96 G HA3 -0.264 3.696 3.960 -0.002 0.000 0.220 96 G C 0.899 175.853 174.900 0.089 0.000 1.353 96 G CA -0.010 45.143 45.100 0.088 0.000 0.872 96 G HN 0.374 nan 8.290 nan 0.000 0.557 97 S N -0.978 114.758 115.700 0.061 0.000 2.425 97 S HA 0.494 4.963 4.470 -0.002 0.000 0.225 97 S C 1.304 175.933 174.600 0.049 0.000 1.024 97 S CA 1.586 59.815 58.200 0.049 0.000 0.951 97 S CB 0.252 63.472 63.200 0.033 0.000 0.796 97 S HN 2.354 nan 8.310 nan 0.000 0.498 98 G N -0.747 108.082 108.800 0.049 0.000 2.708 98 G HA2 0.596 4.555 3.960 -0.002 0.000 0.289 98 G HA3 0.596 4.555 3.960 -0.002 0.000 0.289 98 G C -1.265 173.658 174.900 0.039 0.000 1.416 98 G CA -0.528 44.595 45.100 0.038 0.000 0.829 98 G HN 0.194 nan 8.290 nan 0.000 0.480 99 T N -0.166 114.398 114.554 0.018 0.000 2.742 99 T HA 0.561 4.910 4.350 -0.002 0.000 0.282 99 T C -0.358 174.333 174.700 -0.014 0.000 1.025 99 T CA -0.705 61.401 62.100 0.009 0.000 1.020 99 T CB 1.639 70.504 68.868 -0.005 0.000 1.317 99 T HN 0.394 nan 8.240 nan 0.000 0.538 100 N N -0.385 118.304 118.700 -0.019 0.000 2.491 100 N HA 0.484 5.224 4.740 -0.002 0.000 0.279 100 N C 1.514 176.990 175.510 -0.056 0.000 1.236 100 N CA -0.051 52.977 53.050 -0.038 0.000 0.982 100 N CB 0.366 38.839 38.487 -0.023 0.000 1.194 100 N HN 0.726 nan 8.380 nan 0.000 0.582 101 G N -0.111 108.645 108.800 -0.073 0.000 2.459 101 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 101 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 101 G C -0.126 174.815 174.900 0.067 0.000 1.183 101 G CA 1.327 46.373 45.100 -0.090 0.000 0.776 101 G HN 0.859 nan 8.290 nan 0.000 0.552 102 S N -0.311 115.429 115.700 0.067 0.000 3.247 102 S HA -0.273 4.196 4.470 -0.002 0.000 0.341 102 S C 1.143 175.839 174.600 0.159 0.000 0.924 102 S CA 1.215 59.464 58.200 0.081 0.000 1.323 102 S CB -1.368 61.835 63.200 0.006 0.000 0.918 102 S HN 0.757 nan 8.310 nan 0.000 0.523 103 R N 1.796 122.407 120.500 0.184 0.000 2.096 103 R HA 0.003 4.342 4.340 -0.002 0.000 0.235 103 R C 1.630 177.928 176.300 -0.004 0.000 1.127 103 R CA 1.211 57.399 56.100 0.147 0.000 0.968 103 R CB -0.553 29.842 30.300 0.158 0.000 0.861 103 R HN 1.126 nan 8.270 nan 0.000 0.440 104 M N -0.500 119.109 119.600 0.014 0.000 2.632 104 M HA -0.246 4.234 4.480 -0.002 0.000 0.184 104 M C -0.221 176.060 176.300 -0.032 0.000 0.976 104 M CA 0.820 56.117 55.300 -0.005 0.000 0.612 104 M CB -1.661 30.948 32.600 0.015 0.000 1.181 104 M HN 0.357 nan 8.290 nan 0.000 0.840 105 L N -1.622 119.585 121.223 -0.027 0.000 5.075 105 L HA -0.345 3.994 4.340 -0.002 0.000 0.446 105 L C 0.305 177.141 176.870 -0.057 0.000 1.069 105 L CA 2.101 56.922 54.840 -0.032 0.000 0.993 105 L CB -1.137 40.909 42.059 -0.021 0.000 1.846 105 L HN 1.163 nan 8.230 nan 0.000 0.798 106 N N -1.605 117.036 118.700 -0.097 0.000 2.591 106 N HA 0.332 5.071 4.740 -0.002 0.000 0.263 106 N C 0.244 175.604 175.510 -0.250 0.000 1.308 106 N CA -0.250 52.719 53.050 -0.136 0.000 0.837 106 N CB 1.039 39.459 38.487 -0.113 0.000 1.548 106 N HN -0.058 nan 8.380 nan 0.000 0.493 107 G N -0.171 108.453 108.800 -0.293 0.000 3.211 107 G HA2 0.173 4.132 3.960 -0.002 0.000 0.235 107 G HA3 0.173 4.132 3.960 -0.002 0.000 0.235 107 G C -0.640 173.907 174.900 -0.588 0.000 1.032 107 G CA 0.181 44.979 45.100 -0.503 0.000 1.819 107 G HN 0.620 nan 8.290 nan 0.000 0.590 108 T N 0.923 115.171 114.554 -0.510 0.000 2.821 108 T HA 0.420 4.769 4.350 -0.002 0.000 0.307 108 T C -0.546 173.916 174.700 -0.397 0.000 1.034 108 T CA -0.530 61.358 62.100 -0.354 0.000 0.953 108 T CB 0.800 69.567 68.868 -0.168 0.000 0.968 108 T HN 0.098 nan 8.240 nan 0.000 0.462 109 F N 2.831 122.710 119.950 -0.117 0.000 2.427 109 F HA 0.242 4.768 4.527 -0.001 0.000 0.352 109 F C 1.993 177.682 175.800 -0.184 0.000 1.100 109 F CA -1.029 56.850 58.000 -0.202 0.000 1.191 109 F CB 0.491 39.259 39.000 -0.386 0.000 1.128 109 F HN 0.703 nan 8.300 nan 0.000 0.533 110 H N 2.068 121.144 119.070 0.010 0.000 2.460 110 H HA -0.160 4.395 4.556 -0.002 0.000 0.297 110 H C 0.702 176.005 175.328 -0.042 0.000 1.103 110 H CA 2.042 58.075 56.048 -0.025 0.000 1.292 110 H CB 0.280 30.029 29.762 -0.023 0.000 1.376 110 H HN 0.604 nan 8.280 nan 0.000 0.531 111 D N -1.006 119.348 120.400 -0.075 0.000 2.347 111 D HA -0.018 4.621 4.640 -0.002 0.000 0.215 111 D C 1.526 177.853 176.300 0.045 0.000 0.976 111 D CA 0.588 54.540 54.000 -0.081 0.000 0.884 111 D CB -0.241 40.533 40.800 -0.044 0.000 0.915 111 D HN 0.677 nan 8.370 nan 0.000 0.526 112 H N -0.924 118.136 119.070 -0.017 0.000 2.595 112 H HA 0.214 4.769 4.556 -0.002 0.000 0.265 112 H C 1.892 177.191 175.328 -0.048 0.000 0.953 112 H CA -0.184 55.864 56.048 0.001 0.000 1.197 112 H CB 0.434 30.228 29.762 0.053 0.000 1.438 112 H HN -0.000 nan 8.280 nan 0.000 0.531 113 M N 0.746 120.343 119.600 -0.005 0.000 2.089 113 M HA -0.254 4.225 4.480 -0.002 0.000 0.257 113 M C 2.221 178.494 176.300 -0.044 0.000 1.071 113 M CA 1.809 57.072 55.300 -0.062 0.000 1.096 113 M CB -0.152 32.342 32.600 -0.177 0.000 1.330 113 M HN 0.348 nan 8.290 nan 0.000 0.403 114 E N -0.215 119.944 120.200 -0.068 0.000 2.028 114 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 114 E C 1.934 178.521 176.600 -0.021 0.000 0.988 114 E CA 1.287 57.659 56.400 -0.046 0.000 0.799 114 E CB 0.014 29.677 29.700 -0.061 0.000 0.755 114 E HN 0.276 nan 8.360 nan 0.000 0.447 115 V N 0.930 120.836 119.914 -0.013 0.000 2.407 115 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 115 V C 1.708 177.809 176.094 0.010 0.000 1.055 115 V CA 2.156 64.440 62.300 -0.026 0.000 1.049 115 V CB -0.269 31.530 31.823 -0.040 0.000 0.662 115 V HN 0.301 nan 8.190 nan 0.000 0.455 116 E N -0.828 119.397 120.200 0.042 0.000 2.150 116 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 116 E C 2.172 178.805 176.600 0.055 0.000 0.985 116 E CA 1.176 57.612 56.400 0.060 0.000 0.814 116 E CB -0.049 29.688 29.700 0.061 0.000 0.752 116 E HN 0.554 nan 8.360 nan 0.000 0.466 117 Q N 0.607 120.428 119.800 0.034 0.000 2.123 117 Q HA -0.042 4.297 4.340 -0.002 0.000 0.199 117 Q C 1.871 177.898 176.000 0.043 0.000 0.966 117 Q CA 1.576 57.401 55.803 0.038 0.000 0.845 117 Q CB -0.279 28.471 28.738 0.020 0.000 0.907 117 Q HN 0.235 nan 8.270 nan 0.000 0.439 118 A N 0.052 122.886 122.820 0.022 0.000 1.933 118 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 118 A C 2.068 179.685 177.584 0.055 0.000 1.175 118 A CA 1.367 53.416 52.037 0.019 0.000 0.628 118 A CB -0.677 18.303 19.000 -0.034 0.000 0.814 118 A HN 0.444 nan 8.150 nan 0.000 0.444 119 L N -1.354 119.898 121.223 0.048 0.000 2.109 119 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 119 L C 2.838 179.854 176.870 0.244 0.000 1.086 119 L CA 1.003 55.908 54.840 0.109 0.000 0.760 119 L CB -0.428 41.640 42.059 0.015 0.000 0.910 119 L HN 0.342 nan 8.230 nan 0.000 0.437 120 R N 0.120 120.720 120.500 0.167 0.000 2.073 120 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 120 R C 1.913 178.302 176.300 0.148 0.000 1.134 120 R CA 1.732 57.929 56.100 0.161 0.000 0.952 120 R CB -0.405 29.963 30.300 0.112 0.000 0.850 120 R HN 0.378 nan 8.270 nan 0.000 0.433 121 D N 0.232 120.701 120.400 0.115 0.000 2.084 121 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 121 D C 1.625 177.968 176.300 0.072 0.000 0.990 121 D CA 1.042 55.089 54.000 0.079 0.000 0.826 121 D CB -0.483 40.353 40.800 0.061 0.000 0.971 121 D HN 0.089 nan 8.370 nan 0.000 0.453 122 F N 0.226 120.138 119.950 -0.064 0.000 2.095 122 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 122 F C 1.847 177.497 175.800 -0.249 0.000 1.104 122 F CA 1.518 59.397 58.000 -0.202 0.000 1.232 122 F CB -0.173 38.629 39.000 -0.329 0.000 0.987 122 F HN -0.044 nan 8.300 nan 0.000 0.475 123 Y N -0.001 120.444 120.300 0.242 0.000 2.482 123 Y HA 0.281 4.830 4.550 -0.002 0.000 0.270 123 Y C 1.698 177.656 175.900 0.097 0.000 1.152 123 Y CA 0.296 58.512 58.100 0.193 0.000 1.292 123 Y CB -0.194 38.424 38.460 0.264 0.000 1.070 123 Y HN 0.151 nan 8.280 nan 0.000 0.528 124 G N 1.679 110.579 108.800 0.166 0.000 2.273 124 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.280 124 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.280 124 G C 0.270 175.239 174.900 0.116 0.000 1.047 124 G CA 0.618 45.779 45.100 0.103 0.000 0.869 124 G HN 0.468 nan 8.290 nan 0.000 0.502 125 T N -4.499 110.140 114.554 0.143 0.000 2.919 125 T HA 0.753 5.102 4.350 -0.002 0.000 0.282 125 T C 1.459 176.215 174.700 0.092 0.000 1.020 125 T CA 0.744 62.904 62.100 0.099 0.000 0.994 125 T CB 1.730 70.647 68.868 0.081 0.000 1.180 125 T HN 0.818 nan 8.240 nan 0.000 0.566 126 T N -2.948 111.655 114.554 0.080 0.000 3.015 126 T HA 0.375 4.724 4.350 -0.002 0.000 0.250 126 T C 1.030 175.822 174.700 0.154 0.000 1.057 126 T CA 0.187 62.346 62.100 0.098 0.000 1.066 126 T CB -0.337 68.579 68.868 0.081 0.000 0.959 126 T HN 0.986 nan 8.240 nan 0.000 0.488 127 G N 0.358 109.275 108.800 0.196 0.000 2.388 127 G HA2 0.682 4.642 3.960 -0.002 0.000 0.330 127 G HA3 0.682 4.642 3.960 -0.002 0.000 0.330 127 G C -1.077 174.066 174.900 0.406 0.000 1.142 127 G CA -0.639 44.711 45.100 0.416 0.000 0.908 127 G HN 0.722 nan 8.290 nan 0.000 0.473 128 A N 1.924 125.027 122.820 0.472 0.000 2.500 128 A HA 0.635 4.954 4.320 -0.002 0.000 0.288 128 A C -1.046 176.673 177.584 0.225 0.000 1.045 128 A CA -0.450 51.794 52.037 0.345 0.000 0.830 128 A CB 0.721 19.841 19.000 0.200 0.000 1.337 128 A HN 0.671 nan 8.150 nan 0.000 0.400 129 I N 2.826 123.522 120.570 0.210 0.000 2.439 129 I HA 0.384 4.553 4.170 -0.002 0.000 0.285 129 I C -0.393 175.605 176.117 -0.198 0.000 1.021 129 I CA -1.014 60.227 61.300 -0.099 0.000 1.091 129 I CB 1.996 39.814 38.000 -0.304 0.000 1.242 129 I HN 0.345 nan 8.210 nan 0.000 0.439 130 V N 6.544 126.320 119.914 -0.230 0.000 2.546 130 V HA 0.363 4.482 4.120 -0.002 0.000 0.284 130 V C -0.317 175.488 176.094 -0.482 0.000 1.050 130 V CA -0.071 62.099 62.300 -0.217 0.000 0.981 130 V CB 1.231 32.962 31.823 -0.153 0.000 0.990 130 V HN 0.358 nan 8.190 nan 0.000 0.474 131 F N 1.534 121.427 119.950 -0.095 0.000 2.538 131 F HA 0.368 4.893 4.527 -0.002 0.000 0.325 131 F C 1.513 177.268 175.800 -0.074 0.000 1.066 131 F CA -0.354 57.604 58.000 -0.071 0.000 0.946 131 F CB 1.973 40.911 39.000 -0.102 0.000 1.199 131 F HN 0.440 nan 8.300 nan 0.000 0.473 132 S N -0.390 115.420 115.700 0.184 0.000 2.399 132 S HA -0.072 4.397 4.470 -0.002 0.000 0.231 132 S C 0.681 175.350 174.600 0.115 0.000 1.022 132 S CA 1.494 59.776 58.200 0.136 0.000 0.983 132 S CB -0.403 62.877 63.200 0.133 0.000 0.803 132 S HN 0.788 nan 8.310 nan 0.000 0.480 133 T N -2.770 111.847 114.554 0.105 0.000 2.906 133 T HA 0.635 4.984 4.350 -0.002 0.000 0.295 133 T C 1.168 175.883 174.700 0.026 0.000 1.075 133 T CA -0.256 61.892 62.100 0.079 0.000 1.005 133 T CB 1.637 70.567 68.868 0.104 0.000 1.136 133 T HN -0.008 nan 8.240 nan 0.000 0.498 134 G N -0.135 108.676 108.800 0.020 0.000 2.440 134 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.218 134 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.218 134 G C 1.027 175.885 174.900 -0.069 0.000 1.154 134 G CA 0.787 45.861 45.100 -0.042 0.000 0.767 134 G HN 0.797 nan 8.290 nan 0.000 0.552 135 Y N 0.607 120.844 120.300 -0.104 0.000 2.263 135 Y HA 0.126 4.675 4.550 -0.001 0.000 0.292 135 Y C 2.907 178.687 175.900 -0.199 0.000 1.130 135 Y CA 1.150 59.178 58.100 -0.120 0.000 1.179 135 Y CB -0.019 38.411 38.460 -0.050 0.000 0.998 135 Y HN 0.118 nan 8.280 nan 0.000 0.532 136 M N -0.809 118.754 119.600 -0.062 0.000 2.426 136 M HA -0.246 4.233 4.480 -0.002 0.000 0.261 136 M C 2.063 177.856 176.300 -0.845 0.000 1.068 136 M CA 1.626 56.757 55.300 -0.283 0.000 1.066 136 M CB -0.182 32.349 32.600 -0.115 0.000 1.399 136 M HN 0.426 nan 8.290 nan 0.000 0.449 137 A N -0.405 121.982 122.820 -0.722 0.000 1.944 137 A HA 0.026 4.345 4.320 -0.002 0.000 0.207 137 A C 1.842 179.072 177.584 -0.590 0.000 1.265 137 A CA 0.475 52.026 52.037 -0.810 0.000 0.712 137 A CB -0.381 18.334 19.000 -0.475 0.000 0.915 137 A HN 0.303 nan 8.150 nan 0.000 0.470 138 N N -0.235 118.158 118.700 -0.512 0.000 2.037 138 N HA -0.151 4.588 4.740 -0.002 0.000 0.196 138 N C 1.341 176.504 175.510 -0.577 0.000 1.034 138 N CA 2.061 54.809 53.050 -0.502 0.000 0.861 138 N CB -0.236 37.987 38.487 -0.440 0.000 1.039 138 N HN 0.478 nan 8.380 nan 0.000 0.427 139 L N -1.627 119.107 121.223 -0.816 0.000 3.128 139 L HA 0.348 4.687 4.340 -0.002 0.000 0.277 139 L C 1.691 178.265 176.870 -0.494 0.000 1.171 139 L CA 0.197 54.661 54.840 -0.627 0.000 1.008 139 L CB 0.036 41.639 42.059 -0.760 0.000 1.442 139 L HN 0.057 nan 8.230 nan 0.000 0.584 140 G N 0.871 109.345 108.800 -0.542 0.000 2.446 140 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.217 140 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.217 140 G C 1.336 175.956 174.900 -0.465 0.000 1.168 140 G CA 1.280 46.113 45.100 -0.445 0.000 0.771 140 G HN 0.317 nan 8.290 nan 0.000 0.551 141 I N 0.992 121.250 120.570 -0.521 0.000 2.361 141 I HA -0.062 4.107 4.170 -0.002 0.000 0.251 141 I C 2.538 178.456 176.117 -0.332 0.000 1.133 141 I CA 0.696 61.741 61.300 -0.425 0.000 1.413 141 I CB -0.106 37.643 38.000 -0.417 0.000 1.073 141 I HN 0.244 nan 8.210 nan 0.000 0.424 142 I N -0.438 119.947 120.570 -0.309 0.000 2.163 142 I HA -0.276 3.893 4.170 -0.002 0.000 0.240 142 I C 2.338 178.334 176.117 -0.201 0.000 1.081 142 I CA 1.500 62.657 61.300 -0.238 0.000 1.353 142 I CB -0.637 37.243 38.000 -0.200 0.000 1.054 142 I HN 0.080 nan 8.210 nan 0.000 0.407 143 S N 0.225 115.805 115.700 -0.201 0.000 2.442 143 S HA -0.139 4.330 4.470 -0.002 0.000 0.236 143 S C 1.932 176.427 174.600 -0.175 0.000 1.007 143 S CA 1.698 59.799 58.200 -0.165 0.000 0.965 143 S CB -0.521 62.586 63.200 -0.155 0.000 0.773 143 S HN 0.505 nan 8.310 nan 0.000 0.504 144 T N 2.286 116.710 114.554 -0.216 0.000 2.851 144 T HA 0.163 4.512 4.350 -0.002 0.000 0.262 144 T C 1.634 176.231 174.700 -0.171 0.000 1.043 144 T CA 0.715 62.696 62.100 -0.197 0.000 1.140 144 T CB -0.235 68.502 68.868 -0.218 0.000 0.872 144 T HN 0.271 nan 8.240 nan 0.000 0.446 145 L N 0.082 121.184 121.223 -0.202 0.000 2.446 145 L HA 0.352 4.692 4.340 -0.002 0.000 0.219 145 L C 1.276 178.069 176.870 -0.130 0.000 1.116 145 L CA -0.101 54.619 54.840 -0.201 0.000 0.844 145 L CB -0.213 41.652 42.059 -0.324 0.000 0.970 145 L HN 0.213 nan 8.230 nan 0.000 0.457 150 E N -0.030 120.000 120.200 -0.283 0.000 2.416 150 E HA 0.410 4.759 4.350 -0.002 0.000 0.280 150 E C -1.615 174.772 176.600 -0.354 0.000 1.055 150 E CA -0.864 55.383 56.400 -0.255 0.000 0.825 150 E CB 2.074 31.717 29.700 -0.095 0.000 1.312 150 E HN 0.447 nan 8.360 nan 0.000 0.452 151 Y N 0.074 120.365 120.300 -0.015 0.000 2.341 151 Y HA 0.459 5.008 4.550 -0.002 0.000 0.337 151 Y C -0.291 175.600 175.900 -0.014 0.000 1.014 151 Y CA -0.746 57.345 58.100 -0.015 0.000 1.111 151 Y CB 1.487 39.937 38.460 -0.018 0.000 1.194 151 Y HN 0.110 nan 8.280 nan 0.000 0.462 152 V N 5.847 125.838 119.914 0.129 0.000 2.357 152 V HA 0.377 4.496 4.120 -0.002 0.000 0.284 152 V C -0.525 175.631 176.094 0.102 0.000 1.018 152 V CA -0.735 61.611 62.300 0.077 0.000 0.841 152 V CB 0.903 32.739 31.823 0.021 0.000 0.991 152 V HN 0.497 nan 8.190 nan 0.000 0.437 153 I N 7.142 127.774 120.570 0.103 0.000 2.339 153 I HA 0.630 4.799 4.170 -0.002 0.000 0.290 153 I C -0.253 175.991 176.117 0.213 0.000 0.994 153 I CA -0.107 61.278 61.300 0.142 0.000 1.191 153 I CB 1.308 39.355 38.000 0.078 0.000 1.343 153 I HN 0.567 nan 8.210 nan 0.000 0.458 154 L N 1.866 123.247 121.223 0.262 0.000 2.424 154 L HA 0.712 5.051 4.340 -0.002 0.000 0.258 154 L C -0.641 176.204 176.870 -0.042 0.000 0.995 154 L CA -0.988 53.974 54.840 0.204 0.000 0.821 154 L CB 1.918 44.016 42.059 0.064 0.000 1.383 154 L HN 0.339 nan 8.230 nan 0.000 0.410 155 D N 1.182 121.412 120.400 -0.283 0.000 2.506 155 D HA 0.058 4.697 4.640 -0.002 0.000 0.234 155 D C 1.060 177.109 176.300 -0.419 0.000 1.143 155 D CA 0.973 54.519 54.000 -0.757 0.000 0.871 155 D CB 2.052 42.632 40.800 -0.367 0.000 1.190 155 D HN 0.810 nan 8.370 nan 0.000 0.459 156 A N 3.819 126.378 122.820 -0.434 0.000 1.972 156 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 156 A C 1.146 178.622 177.584 -0.181 0.000 1.169 156 A CA 1.187 53.085 52.037 -0.232 0.000 0.635 156 A CB 0.099 18.986 19.000 -0.188 0.000 0.810 156 A HN 0.563 nan 8.150 nan 0.000 0.446 157 D N -0.367 119.911 120.400 -0.203 0.000 2.427 157 D HA 0.216 4.855 4.640 -0.002 0.000 0.224 157 D C 0.526 176.735 176.300 -0.153 0.000 1.157 157 D CA 0.044 53.915 54.000 -0.215 0.000 0.828 157 D CB 0.043 40.603 40.800 -0.401 0.000 0.974 157 D HN 0.220 nan 8.370 nan 0.000 0.498 170 N N -2.093 116.574 118.700 -0.056 0.000 2.809 170 N HA -0.166 4.573 4.740 -0.002 0.000 0.244 170 N C 0.209 175.661 175.510 -0.095 0.000 1.018 170 N CA 2.224 55.232 53.050 -0.071 0.000 0.917 170 N CB -0.863 37.587 38.487 -0.062 0.000 1.130 170 N HN 1.771 nan 8.380 nan 0.000 0.591 171 A N -0.057 122.706 122.820 -0.095 0.000 2.385 171 A HA 0.479 4.798 4.320 -0.002 0.000 0.290 171 A C -0.553 176.967 177.584 -0.107 0.000 1.094 171 A CA -0.702 51.269 52.037 -0.109 0.000 0.729 171 A CB 1.110 20.062 19.000 -0.081 0.000 1.194 171 A HN 0.099 nan 8.150 nan 0.000 0.442 172 E N 2.901 122.994 120.200 -0.177 0.000 2.299 172 E HA 0.153 4.502 4.350 -0.002 0.000 0.272 172 E C -0.195 176.415 176.600 0.016 0.000 1.043 172 E CA -0.124 56.202 56.400 -0.123 0.000 0.895 172 E CB 0.871 30.389 29.700 -0.303 0.000 1.011 172 E HN 0.441 nan 8.360 nan 0.000 0.432 173 I N 3.305 123.896 120.570 0.034 0.000 2.371 173 I HA 0.132 4.301 4.170 -0.002 0.000 0.290 173 I C 0.198 176.368 176.117 0.089 0.000 1.028 173 I CA -0.655 60.677 61.300 0.054 0.000 1.345 173 I CB 0.852 38.865 38.000 0.023 0.000 1.407 173 I HN 0.135 nan 8.210 nan 0.000 0.501 174 V N 7.892 127.870 119.914 0.106 0.000 2.443 174 V HA 0.433 4.552 4.120 -0.002 0.000 0.293 174 V C 0.088 176.249 176.094 0.113 0.000 1.021 174 V CA -0.830 61.533 62.300 0.106 0.000 0.848 174 V CB 1.837 33.724 31.823 0.106 0.000 0.998 174 V HN 0.628 nan 8.190 nan 0.000 0.424 175 R N 4.733 125.283 120.500 0.082 0.000 2.265 175 R HA 0.593 4.932 4.340 -0.002 0.000 0.328 175 R C -0.736 175.617 176.300 0.088 0.000 0.969 175 R CA -0.358 55.770 56.100 0.046 0.000 0.832 175 R CB 1.527 31.816 30.300 -0.018 0.000 1.139 175 R HN 0.715 nan 8.270 nan 0.000 0.457 176 F N -0.404 119.542 119.950 -0.007 0.000 2.425 176 F HA 0.534 5.061 4.527 -0.001 0.000 0.331 176 F C 0.458 176.255 175.800 -0.004 0.000 1.085 176 F CA -1.485 56.508 58.000 -0.011 0.000 1.028 176 F CB 0.755 39.745 39.000 -0.016 0.000 1.177 176 F HN 0.195 nan 8.300 nan 0.000 0.487 177 R N 1.637 122.177 120.500 0.066 0.000 2.538 177 R HA -0.117 4.222 4.340 -0.002 0.000 0.273 177 R C -0.225 176.013 176.300 -0.104 0.000 0.967 177 R CA 0.236 56.331 56.100 -0.008 0.000 1.101 177 R CB -0.259 30.079 30.300 0.064 0.000 0.908 177 R HN 0.804 nan 8.270 nan 0.000 0.411 178 H N 2.567 121.503 119.070 -0.223 0.000 3.064 178 H HA -0.134 4.421 4.556 -0.001 0.000 0.329 178 H C 0.626 175.885 175.328 -0.116 0.000 1.020 178 H CA 1.304 57.184 56.048 -0.279 0.000 1.402 178 H CB 0.257 29.851 29.762 -0.281 0.000 1.379 178 H HN 0.714 nan 8.280 nan 0.000 0.594 179 N N 1.564 119.822 118.700 -0.736 0.000 2.661 179 N HA -0.273 4.466 4.740 -0.002 0.000 0.249 179 N C -1.043 174.460 175.510 -0.011 0.000 1.142 179 N CA 1.148 53.993 53.050 -0.341 0.000 0.727 179 N CB -0.711 37.502 38.487 -0.457 0.000 1.099 179 N HN 0.441 nan 8.380 nan 0.000 0.558 180 S N -0.563 115.213 115.700 0.127 0.000 2.543 180 S HA 0.347 4.816 4.470 -0.002 0.000 0.299 180 S C 1.436 176.125 174.600 0.148 0.000 1.125 180 S CA -0.571 57.714 58.200 0.142 0.000 1.098 180 S CB 0.458 63.740 63.200 0.138 0.000 1.063 180 S HN 0.215 nan 8.310 nan 0.000 0.493 181 V N 4.749 124.704 119.914 0.068 0.000 2.317 181 V HA -0.214 3.905 4.120 -0.002 0.000 0.251 181 V C 2.404 178.477 176.094 -0.035 0.000 1.065 181 V CA 2.072 64.369 62.300 -0.005 0.000 1.049 181 V CB -0.529 31.294 31.823 0.000 0.000 0.651 181 V HN 0.763 nan 8.190 nan 0.000 0.450 182 E N -0.257 119.945 120.200 0.002 0.000 2.072 182 E HA -0.224 4.125 4.350 -0.002 0.000 0.190 182 E C 1.989 178.587 176.600 -0.003 0.000 0.982 182 E CA 1.388 57.787 56.400 -0.002 0.000 0.803 182 E CB -0.262 29.445 29.700 0.011 0.000 0.755 182 E HN 0.639 nan 8.360 nan 0.000 0.453 183 D N 0.798 121.218 120.400 0.034 0.000 2.178 183 D HA -0.136 4.503 4.640 -0.002 0.000 0.202 183 D C 1.914 178.208 176.300 -0.010 0.000 0.974 183 D CA 0.291 54.327 54.000 0.059 0.000 0.841 183 D CB 0.054 40.944 40.800 0.150 0.000 0.953 183 D HN 0.014 nan 8.370 nan 0.000 0.478 184 L N 0.398 121.520 121.223 -0.168 0.000 2.017 184 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 184 L C 1.724 178.439 176.870 -0.259 0.000 1.073 184 L CA 1.864 56.406 54.840 -0.497 0.000 0.745 184 L CB -0.772 40.776 42.059 -0.852 0.000 0.894 184 L HN -0.030 nan 8.230 nan 0.000 0.432 185 D N -0.672 119.648 120.400 -0.133 0.000 2.097 185 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 185 D C 2.054 178.328 176.300 -0.043 0.000 0.989 185 D CA 1.032 55.016 54.000 -0.027 0.000 0.827 185 D CB 0.124 40.934 40.800 0.018 0.000 0.966 185 D HN 0.206 nan 8.370 nan 0.000 0.456 186 K N 0.402 120.775 120.400 -0.044 0.000 2.032 186 K HA -0.097 4.222 4.320 -0.002 0.000 0.209 186 K C 2.193 178.748 176.600 -0.075 0.000 1.048 186 K CA 0.811 57.074 56.287 -0.039 0.000 0.927 186 K CB -0.203 32.288 32.500 -0.016 0.000 0.712 186 K HN 0.178 nan 8.250 nan 0.000 0.441 187 R N 0.770 121.220 120.500 -0.084 0.000 2.092 187 R HA 0.022 4.361 4.340 -0.002 0.000 0.231 187 R C 2.439 178.628 176.300 -0.185 0.000 1.119 187 R CA 0.638 56.681 56.100 -0.094 0.000 0.970 187 R CB -0.662 29.619 30.300 -0.030 0.000 0.864 187 R HN 0.234 nan 8.270 nan 0.000 0.440 188 L N -0.245 120.819 121.223 -0.266 0.000 2.093 188 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 188 L C 2.237 178.771 176.870 -0.560 0.000 1.085 188 L CA 1.738 56.308 54.840 -0.451 0.000 0.755 188 L CB -0.944 40.760 42.059 -0.591 0.000 0.904 188 L HN 0.300 nan 8.230 nan 0.000 0.435 189 G N -0.686 107.870 108.800 -0.406 0.000 2.598 189 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.215 189 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.215 189 G C 1.620 176.435 174.900 -0.141 0.000 1.131 189 G CA -0.050 44.925 45.100 -0.209 0.000 0.785 189 G HN 0.318 nan 8.290 nan 0.000 0.539 190 R N -0.807 119.594 120.500 -0.165 0.000 2.334 190 R HA 0.335 4.674 4.340 -0.002 0.000 0.216 190 R C 0.110 176.303 176.300 -0.179 0.000 0.905 190 R CA -0.260 55.762 56.100 -0.130 0.000 1.064 190 R CB 0.173 30.412 30.300 -0.100 0.000 1.046 190 R HN 0.254 nan 8.270 nan 0.000 0.508 191 L N 1.528 122.595 121.223 -0.260 0.000 2.343 191 L HA 0.382 4.721 4.340 -0.002 0.000 0.275 191 L C -2.039 174.682 176.870 -0.248 0.000 1.056 191 L CA -2.401 52.211 54.840 -0.380 0.000 0.804 191 L CB 0.746 42.468 42.059 -0.561 0.000 1.203 191 L HN -0.235 nan 8.230 nan 0.000 0.440 192 P HA 0.012 nan 4.420 nan 0.000 0.262 192 P C -0.138 177.139 177.300 -0.039 0.000 1.182 192 P CA 0.174 63.240 63.100 -0.057 0.000 0.761 192 P CB 0.526 32.259 31.700 0.055 0.000 0.795 193 K N 2.225 122.619 120.400 -0.009 0.000 2.155 193 K HA -0.107 4.212 4.320 -0.002 0.000 0.203 193 K C 1.661 178.281 176.600 0.033 0.000 1.052 193 K CA 0.999 57.292 56.287 0.010 0.000 0.948 193 K CB 0.068 32.579 32.500 0.018 0.000 0.728 193 K HN 0.506 nan 8.250 nan 0.000 0.448 194 E N 0.942 121.166 120.200 0.041 0.000 2.031 194 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 194 E C -1.122 175.516 176.600 0.063 0.000 0.994 194 E CA 0.703 57.132 56.400 0.047 0.000 0.800 194 E CB -1.795 27.930 29.700 0.043 0.000 0.752 194 E HN 0.307 nan 8.360 nan 0.000 0.447 195 P HA 0.090 nan 4.420 nan 0.000 0.271 195 P C -0.881 176.483 177.300 0.108 0.000 1.238 195 P CA 0.170 63.337 63.100 0.111 0.000 0.794 195 P CB 0.416 32.236 31.700 0.199 0.000 0.959 196 A N 1.420 124.294 122.820 0.089 0.000 2.331 196 A HA 0.427 4.746 4.320 -0.002 0.000 0.283 196 A C -0.104 177.542 177.584 0.103 0.000 1.142 196 A CA -0.219 51.866 52.037 0.080 0.000 0.812 196 A CB 0.032 19.064 19.000 0.053 0.000 1.074 196 A HN 0.455 nan 8.150 nan 0.000 0.497 197 K N 0.935 121.392 120.400 0.095 0.000 2.318 197 K HA 0.665 4.984 4.320 -0.002 0.000 0.249 197 K C -1.642 175.003 176.600 0.076 0.000 0.942 197 K CA -0.679 55.666 56.287 0.098 0.000 0.808 197 K CB 2.384 34.927 32.500 0.072 0.000 1.189 197 K HN 0.480 nan 8.250 nan 0.000 0.428 198 L N 1.947 123.211 121.223 0.068 0.000 2.406 198 L HA 0.393 4.732 4.340 -0.002 0.000 0.272 198 L C -1.567 175.335 176.870 0.053 0.000 0.980 198 L CA -0.663 54.213 54.840 0.059 0.000 0.831 198 L CB 2.016 44.094 42.059 0.031 0.000 1.253 198 L HN 0.390 nan 8.230 nan 0.000 0.406 199 V N 5.894 125.840 119.914 0.052 0.000 2.370 199 V HA 0.474 4.594 4.120 -0.002 0.000 0.279 199 V C -0.267 175.864 176.094 0.063 0.000 1.029 199 V CA -0.554 61.777 62.300 0.052 0.000 0.870 199 V CB 1.649 33.481 31.823 0.015 0.000 0.984 199 V HN 0.537 nan 8.190 nan 0.000 0.451 200 V N 7.339 127.302 119.914 0.083 0.000 2.394 200 V HA 0.567 4.686 4.120 -0.002 0.000 0.282 200 V C -0.146 176.012 176.094 0.108 0.000 1.031 200 V CA -0.394 61.943 62.300 0.060 0.000 0.881 200 V CB 1.352 33.186 31.823 0.019 0.000 0.982 200 V HN 0.638 nan 8.190 nan 0.000 0.451 201 L N 4.025 125.294 121.223 0.077 0.000 2.393 201 L HA 0.662 5.001 4.340 -0.002 0.000 0.260 201 L C -0.476 176.428 176.870 0.058 0.000 1.002 201 L CA -0.704 54.201 54.840 0.109 0.000 0.818 201 L CB 2.761 44.880 42.059 0.100 0.000 1.369 201 L HN 0.548 nan 8.230 nan 0.000 0.412 202 E N -0.042 120.209 120.200 0.086 0.000 2.195 202 E HA 0.343 4.692 4.350 -0.002 0.000 0.271 202 E C 0.416 176.953 176.600 -0.103 0.000 0.923 202 E CA -0.367 56.047 56.400 0.023 0.000 0.790 202 E CB 2.219 31.987 29.700 0.115 0.000 1.155 202 E HN 0.768 nan 8.360 nan 0.000 0.402 203 G N 1.643 110.363 108.800 -0.133 0.000 2.414 203 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.215 203 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.215 203 G C 0.367 175.034 174.900 -0.387 0.000 1.188 203 G CA 0.430 45.386 45.100 -0.240 0.000 0.783 203 G HN 0.308 nan 8.290 nan 0.000 0.537 204 V N 0.595 120.325 119.914 -0.307 0.000 2.495 204 V HA 0.394 4.513 4.120 -0.002 0.000 0.298 204 V C -1.230 174.766 176.094 -0.163 0.000 1.031 204 V CA -1.267 60.859 62.300 -0.290 0.000 0.871 204 V CB 1.515 33.228 31.823 -0.184 0.000 0.988 204 V HN 0.226 nan 8.190 nan 0.000 0.432 205 Y N 2.819 123.101 120.300 -0.031 0.000 2.436 205 Y HA 0.185 4.733 4.550 -0.002 0.000 0.343 205 Y C 1.776 177.612 175.900 -0.107 0.000 1.008 205 Y CA -0.615 57.472 58.100 -0.021 0.000 1.241 205 Y CB 0.939 39.442 38.460 0.071 0.000 1.153 205 Y HN 0.785 nan 8.280 nan 0.000 0.521 206 S N 1.783 117.454 115.700 -0.047 0.000 2.474 206 S HA -0.189 4.280 4.470 -0.002 0.000 0.235 206 S C 1.828 176.389 174.600 -0.066 0.000 0.997 206 S CA 0.788 58.827 58.200 -0.269 0.000 0.949 206 S CB -0.169 62.791 63.200 -0.400 0.000 0.766 206 S HN 0.830 nan 8.310 nan 0.000 0.517 207 M N 0.873 120.472 119.600 -0.001 0.000 2.074 207 M HA 0.120 4.599 4.480 -0.002 0.000 0.259 207 M C 1.752 178.068 176.300 0.027 0.000 1.079 207 M CA 1.705 57.003 55.300 -0.003 0.000 1.119 207 M CB -0.141 32.420 32.600 -0.064 0.000 1.297 207 M HN 0.331 nan 8.290 nan 0.000 0.416 208 L N -1.247 120.008 121.223 0.054 0.000 2.513 208 L HA 0.252 4.591 4.340 -0.002 0.000 0.222 208 L C 0.987 177.924 176.870 0.112 0.000 1.096 208 L CA 0.411 55.300 54.840 0.081 0.000 0.857 208 L CB 0.136 42.248 42.059 0.089 0.000 1.026 208 L HN 0.706 nan 8.230 nan 0.000 0.469 209 G N 1.526 110.395 108.800 0.115 0.000 2.204 209 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.244 209 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.244 209 G C -0.415 174.562 174.900 0.129 0.000 1.062 209 G CA 0.258 45.422 45.100 0.107 0.000 0.798 209 G HN 0.445 nan 8.290 nan 0.000 0.496 210 D N -0.653 119.840 120.400 0.155 0.000 2.494 210 D HA 0.717 5.356 4.640 -0.002 0.000 0.259 210 D C 0.348 176.625 176.300 -0.039 0.000 1.109 210 D CA -1.295 52.785 54.000 0.132 0.000 1.040 210 D CB 0.899 41.832 40.800 0.222 0.000 1.175 210 D HN 0.021 nan 8.370 nan 0.000 0.584 211 I N 0.274 120.802 120.570 -0.071 0.000 2.377 211 I HA 0.426 4.595 4.170 -0.002 0.000 0.293 211 I C 0.431 176.368 176.117 -0.300 0.000 0.987 211 I CA -1.146 60.020 61.300 -0.224 0.000 1.185 211 I CB 0.629 38.581 38.000 -0.081 0.000 1.341 211 I HN 0.573 nan 8.210 nan 0.000 0.455 212 A N 9.043 131.535 122.820 -0.547 0.000 2.477 212 A HA 0.426 4.745 4.320 -0.002 0.000 0.246 212 A C -2.004 175.514 177.584 -0.109 0.000 1.078 212 A CA -0.841 51.004 52.037 -0.321 0.000 0.770 212 A CB -0.461 18.347 19.000 -0.321 0.000 1.011 212 A HN 0.532 nan 8.150 nan 0.000 0.494 213 P HA 0.159 nan 4.420 nan 0.000 0.230 213 P C 0.747 178.048 177.300 0.001 0.000 1.791 213 P CA -0.081 63.017 63.100 -0.003 0.000 1.020 213 P CB 0.045 31.756 31.700 0.019 0.000 1.977 214 L N 0.997 122.212 121.223 -0.012 0.000 1.970 214 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 214 L C 2.677 179.550 176.870 0.006 0.000 1.071 214 L CA 1.889 56.730 54.840 0.003 0.000 0.751 214 L CB -0.871 41.192 42.059 0.008 0.000 0.889 214 L HN 0.186 nan 8.230 nan 0.000 0.432 215 K N 0.196 120.599 120.400 0.004 0.000 2.127 215 K HA -0.299 4.020 4.320 -0.002 0.000 0.212 215 K C 1.896 178.493 176.600 -0.005 0.000 1.050 215 K CA 2.309 58.596 56.287 0.001 0.000 0.929 215 K CB 0.031 32.529 32.500 -0.004 0.000 0.715 215 K HN 0.253 nan 8.250 nan 0.000 0.457 216 E N 0.072 120.269 120.200 -0.006 0.000 2.033 216 E HA -0.071 4.278 4.350 -0.002 0.000 0.189 216 E C 2.057 178.645 176.600 -0.019 0.000 0.979 216 E CA 1.523 57.916 56.400 -0.011 0.000 0.802 216 E CB -0.084 29.613 29.700 -0.006 0.000 0.763 216 E HN 0.315 nan 8.360 nan 0.000 0.449 217 M N 0.019 119.609 119.600 -0.017 0.000 2.086 217 M HA -0.163 4.316 4.480 -0.002 0.000 0.261 217 M C 2.181 178.461 176.300 -0.035 0.000 1.067 217 M CA 1.080 56.357 55.300 -0.037 0.000 1.116 217 M CB -0.277 32.311 32.600 -0.020 0.000 1.348 217 M HN 0.009 nan 8.290 nan 0.000 0.407 218 V N 0.608 120.513 119.914 -0.015 0.000 2.282 218 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 218 V C 2.621 178.704 176.094 -0.019 0.000 1.057 218 V CA 2.167 64.460 62.300 -0.012 0.000 1.032 218 V CB -1.434 30.389 31.823 0.000 0.000 0.645 218 V HN 0.559 nan 8.190 nan 0.000 0.447 219 A N -0.524 122.283 122.820 -0.022 0.000 1.930 219 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 219 A C 2.373 179.931 177.584 -0.043 0.000 1.175 219 A CA 1.898 53.916 52.037 -0.032 0.000 0.627 219 A CB -0.618 18.364 19.000 -0.030 0.000 0.815 219 A HN 0.348 nan 8.150 nan 0.000 0.443 220 V N -0.286 119.605 119.914 -0.038 0.000 2.515 220 V HA -0.207 3.912 4.120 -0.002 0.000 0.250 220 V C 2.979 179.084 176.094 0.018 0.000 1.058 220 V CA 1.739 64.020 62.300 -0.032 0.000 1.064 220 V CB -0.966 30.835 31.823 -0.036 0.000 0.675 220 V HN 0.616 nan 8.190 nan 0.000 0.461 221 A N -0.306 122.517 122.820 0.004 0.000 1.898 221 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 221 A C 2.251 179.855 177.584 0.034 0.000 1.181 221 A CA 1.478 53.535 52.037 0.034 0.000 0.620 221 A CB -0.341 18.658 19.000 -0.001 0.000 0.819 221 A HN 0.491 nan 8.150 nan 0.000 0.442 222 K N -0.176 120.218 120.400 -0.010 0.000 2.365 222 K HA -0.088 4.231 4.320 -0.002 0.000 0.199 222 K C 1.930 178.490 176.600 -0.067 0.000 1.045 222 K CA 1.022 57.294 56.287 -0.026 0.000 0.962 222 K CB -0.080 32.401 32.500 -0.031 0.000 0.759 222 K HN 0.553 nan 8.250 nan 0.000 0.469 223 K N 0.789 121.113 120.400 -0.128 0.000 2.211 223 K HA -0.173 4.146 4.320 -0.002 0.000 0.204 223 K C 0.955 177.321 176.600 -0.390 0.000 1.047 223 K CA 1.302 57.421 56.287 -0.280 0.000 0.935 223 K CB 0.097 32.362 32.500 -0.391 0.000 0.728 223 K HN 0.284 nan 8.250 nan 0.000 0.452 224 H N -1.644 117.403 119.070 -0.038 0.000 2.672 224 H HA 0.161 4.716 4.556 -0.002 0.000 0.277 224 H C 0.915 176.229 175.328 -0.022 0.000 1.074 224 H CA 0.581 56.608 56.048 -0.035 0.000 1.173 224 H CB 1.255 30.988 29.762 -0.050 0.000 1.558 224 H HN 0.486 nan 8.280 nan 0.000 0.539 225 G N 1.437 110.271 108.800 0.057 0.000 2.166 225 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 225 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 225 G C 0.646 175.579 174.900 0.055 0.000 0.986 225 G CA 0.419 45.544 45.100 0.041 0.000 0.683 225 G HN 0.672 nan 8.290 nan 0.000 0.527 226 A N -0.011 122.849 122.820 0.068 0.000 2.407 226 A HA 0.711 5.030 4.320 -0.002 0.000 0.248 226 A C 0.855 178.471 177.584 0.054 0.000 1.082 226 A CA 0.211 52.284 52.037 0.060 0.000 0.785 226 A CB 0.261 19.290 19.000 0.048 0.000 1.020 226 A HN 0.561 nan 8.150 nan 0.000 0.489 227 M N 1.498 121.143 119.600 0.075 0.000 2.250 227 M HA 0.336 4.815 4.480 -0.002 0.000 0.344 227 M C -0.785 175.571 176.300 0.092 0.000 1.150 227 M CA -0.183 55.175 55.300 0.096 0.000 1.147 227 M CB 1.110 33.826 32.600 0.194 0.000 1.498 227 M HN 0.331 nan 8.290 nan 0.000 0.461 228 V N 4.017 123.970 119.914 0.065 0.000 2.409 228 V HA 0.434 4.553 4.120 -0.002 0.000 0.291 228 V C -0.733 175.412 176.094 0.086 0.000 1.020 228 V CA -0.787 61.540 62.300 0.046 0.000 0.848 228 V CB 1.667 33.485 31.823 -0.008 0.000 0.990 228 V HN 0.638 nan 8.190 nan 0.000 0.430 229 L N 6.883 128.159 121.223 0.089 0.000 2.322 229 L HA 0.802 5.141 4.340 -0.002 0.000 0.281 229 L C -0.666 176.194 176.870 -0.017 0.000 1.014 229 L CA -0.008 54.872 54.840 0.067 0.000 0.815 229 L CB 1.860 43.940 42.059 0.036 0.000 1.247 229 L HN 0.427 nan 8.230 nan 0.000 0.421 230 V N 4.307 124.175 119.914 -0.077 0.000 2.487 230 V HA 0.376 4.495 4.120 -0.002 0.000 0.298 230 V C -0.669 175.352 176.094 -0.120 0.000 1.028 230 V CA -0.763 61.480 62.300 -0.095 0.000 0.860 230 V CB 1.582 33.328 31.823 -0.129 0.000 0.991 230 V HN 0.752 nan 8.190 nan 0.000 0.427 231 D N 3.985 124.332 120.400 -0.089 0.000 2.295 231 D HA 0.189 4.829 4.640 -0.002 0.000 0.248 231 D C 0.080 176.342 176.300 -0.064 0.000 1.154 231 D CA -0.071 53.866 54.000 -0.104 0.000 0.857 231 D CB 1.364 42.116 40.800 -0.080 0.000 1.117 231 D HN 0.546 nan 8.370 nan 0.000 0.468 232 E N 2.779 122.950 120.200 -0.049 0.000 2.989 232 E HA 0.172 4.521 4.350 -0.002 0.000 0.207 232 E C 0.846 177.484 176.600 0.063 0.000 0.989 232 E CA -0.240 56.182 56.400 0.037 0.000 1.186 232 E CB 1.014 30.820 29.700 0.177 0.000 1.141 232 E HN 0.543 nan 8.360 nan 0.000 0.454 233 A N 0.435 123.244 122.820 -0.018 0.000 1.877 233 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 233 A C 1.593 179.168 177.584 -0.015 0.000 1.186 233 A CA 1.080 53.087 52.037 -0.050 0.000 0.620 233 A CB -0.441 18.438 19.000 -0.203 0.000 0.822 233 A HN 0.285 nan 8.150 nan 0.000 0.443 234 H N -0.172 118.944 119.070 0.076 0.000 2.547 234 H HA 0.114 4.669 4.556 -0.002 0.000 0.274 234 H C 1.442 176.714 175.328 -0.093 0.000 1.024 234 H CA 1.021 57.141 56.048 0.119 0.000 1.155 234 H CB 0.162 29.947 29.762 0.039 0.000 1.344 234 H HN 0.683 nan 8.280 nan 0.000 0.598 235 S N -1.172 114.438 115.700 -0.150 0.000 2.628 235 S HA 0.068 4.537 4.470 -0.002 0.000 0.246 235 S C 0.783 175.017 174.600 -0.610 0.000 1.062 235 S CA -0.487 57.398 58.200 -0.525 0.000 1.028 235 S CB 0.321 63.260 63.200 -0.435 0.000 0.985 235 S HN 0.126 nan 8.310 nan 0.000 0.551 236 M N 2.842 122.394 119.600 -0.080 0.000 2.327 236 M HA 0.348 4.827 4.480 -0.002 0.000 0.353 236 M C 1.178 177.653 176.300 0.293 0.000 1.539 236 M CA 1.940 57.359 55.300 0.198 0.000 1.039 236 M CB -0.303 32.475 32.600 0.297 0.000 1.967 236 M HN 0.734 nan 8.290 nan 0.000 0.459 237 G N 4.539 113.581 108.800 0.403 0.000 2.175 237 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.244 237 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.244 237 G C -0.046 175.151 174.900 0.496 0.000 0.982 237 G CA 0.368 45.758 45.100 0.483 0.000 0.641 237 G HN 1.046 nan 8.290 nan 0.000 0.527 238 F N -2.752 117.348 119.950 0.250 0.000 2.988 238 F HA 0.697 5.223 4.527 -0.002 0.000 0.333 238 F C -0.307 175.608 175.800 0.193 0.000 1.243 238 F CA -1.526 56.604 58.000 0.217 0.000 1.041 238 F CB 0.047 39.092 39.000 0.074 0.000 1.354 238 F HN -0.024 nan 8.300 nan 0.000 0.505 239 F N 1.933 121.902 119.950 0.031 0.000 2.518 239 F HA 0.726 5.252 4.527 -0.002 0.000 0.323 239 F C 0.660 176.433 175.800 -0.045 0.000 1.129 239 F CA -0.648 57.367 58.000 0.025 0.000 0.920 239 F CB 1.661 40.621 39.000 -0.067 0.000 1.160 239 F HN 0.431 nan 8.300 nan 0.000 0.440 240 G N 4.430 113.280 108.800 0.083 0.000 2.746 240 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.685 240 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.685 240 G C -2.430 172.438 174.900 -0.055 0.000 1.350 240 G CA -1.088 43.995 45.100 -0.028 0.000 0.837 240 G HN 0.444 nan 8.290 nan 0.000 0.564 241 P HA -0.078 nan 4.420 nan 0.000 0.216 241 P C 1.264 178.522 177.300 -0.070 0.000 1.150 241 P CA 1.750 64.810 63.100 -0.067 0.000 0.843 241 P CB 0.050 31.705 31.700 -0.076 0.000 0.787 242 N N -2.532 116.089 118.700 -0.131 0.000 2.187 242 N HA 0.143 4.883 4.740 -0.002 0.000 0.212 242 N C 0.927 176.250 175.510 -0.313 0.000 1.152 242 N CA 0.796 53.710 53.050 -0.226 0.000 0.872 242 N CB 0.357 38.668 38.487 -0.294 0.000 1.025 242 N HN 0.082 nan 8.380 nan 0.000 0.514 243 G N 1.725 110.443 108.800 -0.137 0.000 2.198 243 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.257 243 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.257 243 G C 0.956 175.878 174.900 0.036 0.000 1.042 243 G CA 0.178 45.273 45.100 -0.007 0.000 0.791 243 G HN 0.354 nan 8.290 nan 0.000 0.502 244 R N -0.234 120.246 120.500 -0.034 0.000 2.240 244 R HA 0.430 4.769 4.340 -0.002 0.000 0.203 244 R C 1.539 178.113 176.300 0.457 0.000 1.011 244 R CA 1.047 57.270 56.100 0.205 0.000 1.007 244 R CB 0.221 30.607 30.300 0.143 0.000 0.911 244 R HN 1.410 nan 8.270 nan 0.000 0.468 245 G N -1.451 107.478 108.800 0.214 0.000 2.353 245 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.424 245 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.424 245 G C 0.286 175.214 174.900 0.047 0.000 1.320 245 G CA -0.624 44.590 45.100 0.189 0.000 0.995 245 G HN -0.169 nan 8.290 nan 0.000 0.580 246 V N 0.474 120.315 119.914 -0.122 0.000 2.380 246 V HA -0.240 3.879 4.120 -0.002 0.000 0.251 246 V C 2.519 178.599 176.094 -0.024 0.000 1.063 246 V CA 3.217 65.411 62.300 -0.178 0.000 1.055 246 V CB -1.405 30.214 31.823 -0.340 0.000 0.657 246 V HN 0.885 nan 8.190 nan 0.000 0.455 247 Y N 0.833 121.102 120.300 -0.051 0.000 2.165 247 Y HA -0.254 4.295 4.550 -0.002 0.000 0.286 247 Y C 2.435 178.338 175.900 0.006 0.000 1.155 247 Y CA 2.071 60.159 58.100 -0.021 0.000 1.164 247 Y CB -0.640 37.814 38.460 -0.010 0.000 0.978 247 Y HN 0.319 nan 8.280 nan 0.000 0.513 248 E N 0.991 120.690 120.200 -0.835 0.000 2.072 248 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 248 E C 2.356 178.810 176.600 -0.244 0.000 0.985 248 E CA 0.911 56.932 56.400 -0.632 0.000 0.801 248 E CB -0.309 29.021 29.700 -0.616 0.000 0.750 248 E HN 0.606 nan 8.360 nan 0.000 0.452 249 A N 0.551 123.296 122.820 -0.126 0.000 2.125 249 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 249 A C 1.653 179.213 177.584 -0.040 0.000 1.156 249 A CA 1.106 53.122 52.037 -0.034 0.000 0.671 249 A CB -0.174 18.883 19.000 0.095 0.000 0.794 249 A HN 0.312 nan 8.150 nan 0.000 0.459 250 Q N -1.353 118.416 119.800 -0.051 0.000 2.172 250 Q HA 0.317 4.656 4.340 -0.002 0.000 0.217 250 Q C 0.600 176.579 176.000 -0.035 0.000 0.832 250 Q CA 0.095 55.879 55.803 -0.031 0.000 1.010 250 Q CB 0.443 29.174 28.738 -0.012 0.000 1.133 250 Q HN 0.743 nan 8.270 nan 0.000 0.489 251 G N 1.748 110.511 108.800 -0.062 0.000 2.350 251 G HA2 -0.248 3.712 3.960 -0.002 0.000 0.298 251 G HA3 -0.248 3.712 3.960 -0.002 0.000 0.298 251 G C 0.213 175.101 174.900 -0.021 0.000 1.037 251 G CA 0.174 45.242 45.100 -0.053 0.000 1.074 251 G HN 0.417 nan 8.290 nan 0.000 0.511 252 L N -0.965 120.256 121.223 -0.002 0.000 2.959 252 L HA 0.318 4.657 4.340 -0.002 0.000 0.259 252 L C 1.072 178.040 176.870 0.164 0.000 1.185 252 L CA -0.468 54.424 54.840 0.086 0.000 0.998 252 L CB 0.503 42.648 42.059 0.144 0.000 1.337 252 L HN 0.304 nan 8.230 nan 0.000 0.555 253 E N 1.302 121.557 120.200 0.092 0.000 2.606 253 E HA 0.218 4.567 4.350 -0.002 0.000 0.248 253 E C 1.257 177.915 176.600 0.095 0.000 1.005 253 E CA 1.332 57.820 56.400 0.145 0.000 0.946 253 E CB 0.205 29.926 29.700 0.034 0.000 0.928 253 E HN 0.357 nan 8.360 nan 0.000 0.494 254 G N 3.922 112.780 108.800 0.098 0.000 2.234 254 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.235 254 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.235 254 G C 0.934 175.829 174.900 -0.008 0.000 0.997 254 G CA 0.431 45.544 45.100 0.022 0.000 0.623 254 G HN 0.566 nan 8.290 nan 0.000 0.514 255 Q N -0.332 119.476 119.800 0.014 0.000 2.384 255 Q HA 0.319 4.659 4.340 -0.002 0.000 0.207 255 Q C 0.632 176.607 176.000 -0.043 0.000 0.904 255 Q CA 0.202 55.997 55.803 -0.012 0.000 0.933 255 Q CB 0.474 29.216 28.738 0.006 0.000 1.077 255 Q HN 0.527 nan 8.270 nan 0.000 0.522 256 I N 1.550 122.087 120.570 -0.056 0.000 2.315 256 I HA 0.044 4.213 4.170 -0.002 0.000 0.291 256 I C 0.674 176.636 176.117 -0.259 0.000 1.006 256 I CA -0.020 61.190 61.300 -0.151 0.000 1.265 256 I CB 1.022 38.878 38.000 -0.240 0.000 1.387 256 I HN 0.045 nan 8.210 nan 0.000 0.475 257 D N 5.544 125.749 120.400 -0.326 0.000 2.077 257 D HA -0.078 4.562 4.640 -0.002 0.000 0.196 257 D C -0.031 175.705 176.300 -0.940 0.000 0.986 257 D CA 1.992 55.594 54.000 -0.663 0.000 0.829 257 D CB 0.145 40.499 40.800 -0.744 0.000 0.983 257 D HN 0.335 nan 8.370 nan 0.000 0.453 258 F N -0.095 119.727 119.950 -0.213 0.000 2.540 258 F HA 0.396 4.923 4.527 -0.001 0.000 0.317 258 F C -0.242 175.380 175.800 -0.297 0.000 1.104 258 F CA -1.064 56.772 58.000 -0.274 0.000 0.913 258 F CB 2.165 41.042 39.000 -0.204 0.000 1.170 258 F HN -0.404 nan 8.300 nan 0.000 0.450 259 V N 4.138 123.948 119.914 -0.172 0.000 2.350 259 V HA 0.416 4.535 4.120 -0.002 0.000 0.285 259 V C -0.358 175.603 176.094 -0.222 0.000 1.014 259 V CA -0.773 61.367 62.300 -0.266 0.000 0.831 259 V CB 1.529 33.084 31.823 -0.447 0.000 1.000 259 V HN 0.680 nan 8.190 nan 0.000 0.433 260 V N 5.021 124.781 119.914 -0.256 0.000 2.997 260 V HA 1.029 5.149 4.120 -0.002 0.000 0.311 260 V C 0.524 176.241 176.094 -0.629 0.000 1.066 260 V CA 0.708 62.761 62.300 -0.413 0.000 1.039 260 V CB 1.785 33.412 31.823 -0.327 0.000 1.081 260 V HN 1.067 nan 8.190 nan 0.000 0.467 261 G N 1.661 109.830 108.800 -1.051 0.000 2.451 261 G HA2 0.509 4.468 3.960 -0.002 0.000 0.292 261 G HA3 0.509 4.468 3.960 -0.002 0.000 0.292 261 G C -1.134 173.259 174.900 -0.846 0.000 1.427 261 G CA 0.185 44.701 45.100 -0.974 0.000 0.792 261 G HN 0.947 nan 8.290 nan 0.000 0.498 262 T N -0.923 113.449 114.554 -0.302 0.000 2.906 262 T HA 0.552 4.901 4.350 -0.002 0.000 0.295 262 T C 0.009 174.819 174.700 0.183 0.000 1.061 262 T CA -0.516 61.495 62.100 -0.149 0.000 1.000 262 T CB 0.956 69.764 68.868 -0.100 0.000 1.103 262 T HN 0.292 nan 8.240 nan 0.000 0.486 263 F N 1.698 121.748 119.950 0.167 0.000 2.748 263 F HA 0.175 4.701 4.527 -0.002 0.000 0.299 263 F C 2.636 178.496 175.800 0.100 0.000 1.154 263 F CA 0.061 58.147 58.000 0.142 0.000 1.446 263 F CB -0.971 38.096 39.000 0.110 0.000 1.112 263 F HN 0.457 nan 8.300 nan 0.000 0.584 264 S N 0.143 115.989 115.700 0.243 0.000 2.368 264 S HA -0.164 4.305 4.470 -0.002 0.000 0.224 264 S C 1.981 176.678 174.600 0.162 0.000 1.029 264 S CA 1.297 59.601 58.200 0.173 0.000 0.988 264 S CB -0.007 63.275 63.200 0.136 0.000 0.838 264 S HN 0.257 nan 8.310 nan 0.000 0.462 265 K N 1.032 121.530 120.400 0.164 0.000 1.991 265 K HA 0.184 4.503 4.320 -0.002 0.000 0.208 265 K C 2.516 179.249 176.600 0.220 0.000 1.038 265 K CA 1.364 57.747 56.287 0.160 0.000 0.943 265 K CB -0.421 32.178 32.500 0.164 0.000 0.736 265 K HN 0.062 nan 8.250 nan 0.000 0.440 266 S N -0.307 115.583 115.700 0.318 0.000 2.412 266 S HA 0.018 4.487 4.470 -0.002 0.000 0.223 266 S C 2.042 176.756 174.600 0.190 0.000 1.048 266 S CA 0.382 58.777 58.200 0.324 0.000 0.954 266 S CB 0.023 63.476 63.200 0.422 0.000 0.840 266 S HN -0.012 nan 8.310 nan 0.000 0.503 267 V N 1.078 121.094 119.914 0.170 0.000 2.255 267 V HA 0.012 4.131 4.120 -0.002 0.000 0.247 267 V C 1.633 177.750 176.094 0.038 0.000 1.051 267 V CA 1.548 63.884 62.300 0.059 0.000 1.018 267 V CB -1.412 30.435 31.823 0.041 0.000 0.641 267 V HN 0.688 nan 8.190 nan 0.000 0.445 268 G N -0.167 108.690 108.800 0.095 0.000 2.392 268 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.215 268 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.215 268 G C 0.027 174.952 174.900 0.043 0.000 1.097 268 G CA 0.387 45.525 45.100 0.064 0.000 0.840 268 G HN 0.869 nan 8.290 nan 0.000 0.492 269 T N -2.248 112.370 114.554 0.108 0.000 2.677 269 T HA 0.600 4.949 4.350 -0.002 0.000 0.305 269 T C -0.145 174.680 174.700 0.209 0.000 1.569 269 T CA 0.480 62.645 62.100 0.108 0.000 0.984 269 T CB 1.630 70.522 68.868 0.039 0.000 1.629 269 T HN 1.408 nan 8.240 nan 0.000 0.494 270 V N 1.539 121.562 119.914 0.181 0.000 3.051 270 V HA 0.656 4.775 4.120 -0.002 0.000 0.306 270 V C 0.954 177.220 176.094 0.287 0.000 1.083 270 V CA 1.887 64.299 62.300 0.187 0.000 1.104 270 V CB 0.512 32.414 31.823 0.131 0.000 1.027 270 V HN 1.821 nan 8.190 nan 0.000 0.483 271 G N 3.076 111.973 108.800 0.162 0.000 2.541 271 G HA2 0.447 4.406 3.960 -0.002 0.000 0.686 271 G HA3 0.447 4.406 3.960 -0.002 0.000 0.686 271 G C -0.313 174.392 174.900 -0.325 0.000 1.286 271 G CA -0.235 44.883 45.100 0.030 0.000 0.894 271 G HN 1.696 nan 8.290 nan 0.000 0.575 272 G N -1.430 107.099 108.800 -0.451 0.000 2.827 272 G HA2 1.155 5.114 3.960 -0.002 0.000 0.296 272 G HA3 1.155 5.114 3.960 -0.002 0.000 0.296 272 G C -0.935 173.802 174.900 -0.272 0.000 1.362 272 G CA 0.265 45.055 45.100 -0.517 0.000 0.809 272 G HN 2.189 nan 8.290 nan 0.000 0.522 273 F N -2.035 117.813 119.950 -0.170 0.000 2.719 273 F HA 0.769 5.295 4.527 -0.002 0.000 0.309 273 F C -1.408 174.462 175.800 0.117 0.000 1.138 273 F CA -1.386 56.629 58.000 0.025 0.000 0.943 273 F CB 1.329 40.298 39.000 -0.051 0.000 1.304 273 F HN 0.495 nan 8.300 nan 0.000 0.445 274 V N 2.126 122.301 119.914 0.435 0.000 2.823 274 V HA 0.849 4.968 4.120 -0.002 0.000 0.312 274 V C -0.596 175.745 176.094 0.411 0.000 1.072 274 V CA -0.697 61.804 62.300 0.336 0.000 0.937 274 V CB 1.617 33.700 31.823 0.433 0.000 1.013 274 V HN 1.102 nan 8.190 nan 0.000 0.430 275 V N 0.349 120.341 119.914 0.130 0.000 2.823 275 V HA 1.005 5.124 4.120 -0.002 0.000 0.312 275 V C -0.474 175.384 176.094 -0.394 0.000 1.072 275 V CA -0.302 61.963 62.300 -0.059 0.000 0.937 275 V CB 1.761 33.537 31.823 -0.077 0.000 1.013 275 V HN 0.951 nan 8.190 nan 0.000 0.430 276 S N 1.648 116.983 115.700 -0.609 0.000 2.625 276 S HA 0.563 5.032 4.470 -0.002 0.000 0.271 276 S C -0.418 173.984 174.600 -0.330 0.000 1.161 276 S CA -0.598 57.191 58.200 -0.685 0.000 0.820 276 S CB 2.183 64.596 63.200 -1.311 0.000 1.137 276 S HN 0.872 nan 8.310 nan 0.000 0.470 277 N N 0.848 119.407 118.700 -0.235 0.000 2.177 277 N HA 0.095 4.834 4.740 -0.002 0.000 0.218 277 N C -0.607 174.877 175.510 -0.043 0.000 1.182 277 N CA -0.106 52.890 53.050 -0.089 0.000 0.882 277 N CB 0.107 38.545 38.487 -0.080 0.000 1.052 277 N HN 0.635 nan 8.380 nan 0.000 0.519 278 H N 3.416 122.402 119.070 -0.140 0.000 3.046 278 H HA 0.034 4.589 4.556 -0.001 0.000 0.303 278 H C -1.229 174.157 175.328 0.096 0.000 1.002 278 H CA -0.671 55.360 56.048 -0.028 0.000 1.460 278 H CB 1.419 31.186 29.762 0.009 0.000 1.493 278 H HN 0.061 nan 8.280 nan 0.000 0.559 279 P HA -0.183 nan 4.420 nan 0.000 0.216 279 P C 0.763 178.187 177.300 0.207 0.000 1.153 279 P CA 1.561 64.698 63.100 0.061 0.000 0.858 279 P CB 0.295 31.968 31.700 -0.046 0.000 0.789 280 K N -1.378 119.251 120.400 0.382 0.000 2.486 280 K HA -0.027 4.292 4.320 -0.002 0.000 0.194 280 K C 0.943 177.730 176.600 0.312 0.000 1.033 280 K CA 0.009 56.504 56.287 0.345 0.000 1.004 280 K CB -0.574 32.147 32.500 0.370 0.000 0.798 280 K HN 0.105 nan 8.250 nan 0.000 0.495 281 F N 2.383 122.481 119.950 0.247 0.000 2.626 281 F HA -0.031 4.495 4.527 -0.002 0.000 0.374 281 F C 0.609 176.466 175.800 0.094 0.000 1.184 281 F CA 0.496 58.591 58.000 0.157 0.000 1.339 281 F CB -0.123 39.007 39.000 0.216 0.000 1.730 281 F HN -0.048 nan 8.300 nan 0.000 0.650 282 E N 0.928 121.061 120.200 -0.112 0.000 2.555 282 E HA 0.172 4.521 4.350 -0.002 0.000 0.209 282 E C 2.071 178.559 176.600 -0.187 0.000 0.847 282 E CA 0.709 56.989 56.400 -0.200 0.000 1.438 282 E CB -0.034 29.625 29.700 -0.068 0.000 1.420 282 E HN 0.428 nan 8.360 nan 0.000 0.755 283 A N 1.707 124.464 122.820 -0.105 0.000 1.948 283 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 283 A C 2.385 179.895 177.584 -0.123 0.000 1.177 283 A CA 1.850 53.838 52.037 -0.082 0.000 0.636 283 A CB -0.840 18.144 19.000 -0.027 0.000 0.815 283 A HN 0.084 nan 8.150 nan 0.000 0.449 284 V N 0.114 119.915 119.914 -0.189 0.000 2.277 284 V HA -0.398 3.721 4.120 -0.002 0.000 0.253 284 V C 2.522 178.516 176.094 -0.167 0.000 1.067 284 V CA 2.515 64.697 62.300 -0.197 0.000 1.047 284 V CB -0.969 30.663 31.823 -0.319 0.000 0.649 284 V HN 0.594 nan 8.190 nan 0.000 0.447 285 R N -0.400 119.961 120.500 -0.232 0.000 2.185 285 R HA -0.149 4.191 4.340 -0.002 0.000 0.247 285 R C 1.667 177.893 176.300 -0.123 0.000 1.159 285 R CA 1.309 57.288 56.100 -0.203 0.000 0.988 285 R CB -0.346 29.806 30.300 -0.246 0.000 0.871 285 R HN 0.466 nan 8.270 nan 0.000 0.458 286 L N 0.237 121.404 121.223 -0.094 0.000 2.818 286 L HA 0.280 4.619 4.340 -0.002 0.000 0.243 286 L C 0.180 177.040 176.870 -0.017 0.000 1.185 286 L CA -0.641 54.169 54.840 -0.050 0.000 0.988 286 L CB 0.641 42.669 42.059 -0.051 0.000 1.292 286 L HN 0.002 nan 8.230 nan 0.000 0.519 287 A N 0.127 122.937 122.820 -0.015 0.000 2.395 287 A HA 0.196 4.515 4.320 -0.002 0.000 0.286 287 A C 1.076 178.684 177.584 0.040 0.000 1.193 287 A CA -0.236 51.798 52.037 -0.005 0.000 0.852 287 A CB -0.223 18.755 19.000 -0.037 0.000 1.118 287 A HN 0.621 nan 8.150 nan 0.000 0.524 288 C N 1.419 120.747 119.300 0.048 0.000 3.070 288 C HA 0.353 4.812 4.460 -0.002 0.000 0.280 288 C C 1.790 176.832 174.990 0.088 0.000 1.264 288 C CA -0.166 58.906 59.018 0.091 0.000 1.690 288 C CB -0.777 27.010 27.740 0.079 0.000 2.049 288 C HN 0.929 nan 8.230 nan 0.000 0.636 289 R N 1.751 122.278 120.500 0.045 0.000 2.064 289 R HA 0.135 4.474 4.340 -0.002 0.000 0.221 289 R C -1.571 174.739 176.300 0.018 0.000 1.136 289 R CA 0.920 57.041 56.100 0.034 0.000 0.980 289 R CB -0.999 29.306 30.300 0.007 0.000 0.876 289 R HN 0.434 nan 8.270 nan 0.000 0.437 290 P HA 0.093 nan 4.420 nan 0.000 0.258 290 P C -1.010 176.196 177.300 -0.158 0.000 1.647 290 P CA -0.545 62.472 63.100 -0.138 0.000 1.099 290 P CB -0.492 31.107 31.700 -0.170 0.000 1.604 291 Y N 2.164 122.501 120.300 0.062 0.000 3.073 291 Y HA -0.055 4.494 4.550 -0.001 0.000 0.344 291 Y C 1.043 176.991 175.900 0.080 0.000 1.277 291 Y CA -0.654 57.510 58.100 0.106 0.000 1.534 291 Y CB 0.128 38.723 38.460 0.226 0.000 1.273 291 Y HN 0.318 nan 8.280 nan 0.000 0.633 292 I N 3.975 124.761 120.570 0.361 0.000 3.376 292 I HA 0.258 4.427 4.170 -0.002 0.000 0.347 292 I C -0.647 175.682 176.117 0.353 0.000 1.453 292 I CA -0.878 60.612 61.300 0.317 0.000 1.044 292 I CB -1.725 36.377 38.000 0.169 0.000 1.668 292 I HN 0.596 nan 8.210 nan 0.000 0.490 293 F N 2.160 122.269 119.950 0.265 0.000 2.484 293 F HA 0.674 5.200 4.527 -0.002 0.000 0.360 293 F C -0.370 175.512 175.800 0.136 0.000 1.101 293 F CA 0.201 58.221 58.000 0.033 0.000 1.251 293 F CB 0.706 39.512 39.000 -0.324 0.000 1.132 293 F HN 0.267 nan 8.300 nan 0.000 0.570 294 T N 3.460 118.056 114.554 0.069 0.000 3.094 294 T HA 0.583 4.932 4.350 -0.002 0.000 0.373 294 T C -1.397 173.360 174.700 0.095 0.000 1.806 294 T CA -0.200 61.894 62.100 -0.010 0.000 1.107 294 T CB 0.681 69.671 68.868 0.203 0.000 1.632 294 T HN 1.009 nan 8.240 nan 0.000 0.488 295 A N 1.743 124.613 122.820 0.082 0.000 2.311 295 A HA 0.870 5.189 4.320 -0.002 0.000 0.334 295 A C 0.386 177.959 177.584 -0.018 0.000 1.139 295 A CA -0.458 51.562 52.037 -0.027 0.000 0.830 295 A CB 0.941 19.973 19.000 0.053 0.000 1.234 295 A HN 1.183 nan 8.150 nan 0.000 0.483 296 S N 1.880 117.460 115.700 -0.199 0.000 2.523 296 S HA 0.524 4.993 4.470 -0.002 0.000 0.275 296 S C -0.172 174.499 174.600 0.118 0.000 1.281 296 S CA -0.520 57.627 58.200 -0.090 0.000 1.050 296 S CB -0.202 62.798 63.200 -0.334 0.000 0.937 296 S HN 0.538 nan 8.310 nan 0.000 0.492 297 L N 3.963 125.402 121.223 0.361 0.000 2.439 297 L HA 0.376 4.715 4.340 -0.002 0.000 0.269 297 L C -1.996 174.950 176.870 0.126 0.000 1.179 297 L CA -2.065 52.901 54.840 0.210 0.000 0.828 297 L CB 0.007 42.193 42.059 0.211 0.000 1.106 297 L HN 0.485 nan 8.230 nan 0.000 0.467 298 P HA 0.136 nan 4.420 nan 0.000 0.272 298 P C -2.102 175.231 177.300 0.056 0.000 1.230 298 P CA -1.270 61.864 63.100 0.057 0.000 0.788 298 P CB 0.083 31.813 31.700 0.051 0.000 0.949 299 P HA -0.303 nan 4.420 nan 0.000 0.217 299 P C 1.681 179.019 177.300 0.064 0.000 1.158 299 P CA 2.385 65.520 63.100 0.057 0.000 0.887 299 P CB -0.346 31.436 31.700 0.137 0.000 0.792 300 S N -1.494 114.243 115.700 0.061 0.000 2.383 300 S HA -0.119 4.350 4.470 -0.002 0.000 0.227 300 S C 1.992 176.602 174.600 0.017 0.000 1.026 300 S CA 1.551 59.775 58.200 0.040 0.000 0.981 300 S CB -1.554 61.664 63.200 0.030 0.000 0.818 300 S HN -0.044 nan 8.310 nan 0.000 0.472 301 V N 2.664 122.593 119.914 0.025 0.000 2.295 301 V HA -0.150 3.969 4.120 -0.002 0.000 0.246 301 V C 2.878 178.965 176.094 -0.011 0.000 1.049 301 V CA 1.715 64.026 62.300 0.018 0.000 1.024 301 V CB -0.955 30.901 31.823 0.054 0.000 0.648 301 V HN 0.668 nan 8.190 nan 0.000 0.447 302 V N -0.782 119.139 119.914 0.011 0.000 2.358 302 V HA -0.103 4.016 4.120 -0.002 0.000 0.246 302 V C 2.516 178.580 176.094 -0.049 0.000 1.047 302 V CA 1.716 64.008 62.300 -0.014 0.000 1.035 302 V CB -1.482 30.364 31.823 0.039 0.000 0.658 302 V HN 0.379 nan 8.190 nan 0.000 0.452 303 A N 2.148 124.957 122.820 -0.019 0.000 1.865 303 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 303 A C 2.576 180.133 177.584 -0.045 0.000 1.191 303 A CA 3.555 55.585 52.037 -0.013 0.000 0.623 303 A CB -1.571 17.446 19.000 0.028 0.000 0.826 303 A HN 0.793 nan 8.150 nan 0.000 0.444 304 T N -1.306 113.216 114.554 -0.053 0.000 2.652 304 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 304 T C 2.023 176.642 174.700 -0.135 0.000 1.039 304 T CA 2.237 64.291 62.100 -0.077 0.000 1.153 304 T CB -0.986 67.840 68.868 -0.070 0.000 0.863 304 T HN 0.723 nan 8.240 nan 0.000 0.428 305 A N 1.995 124.692 122.820 -0.205 0.000 1.865 305 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 305 A C 2.687 180.070 177.584 -0.336 0.000 1.191 305 A CA 2.614 54.412 52.037 -0.398 0.000 0.623 305 A CB -1.720 16.887 19.000 -0.655 0.000 0.826 305 A HN 0.595 nan 8.150 nan 0.000 0.444 306 T N -0.136 114.282 114.554 -0.227 0.000 2.607 306 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 306 T C 2.026 176.661 174.700 -0.109 0.000 1.049 306 T CA 2.166 64.176 62.100 -0.150 0.000 1.162 306 T CB -0.937 67.879 68.868 -0.086 0.000 0.863 306 T HN 0.556 nan 8.240 nan 0.000 0.424 307 T N 1.569 116.075 114.554 -0.080 0.000 2.635 307 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 307 T C 2.327 176.993 174.700 -0.058 0.000 1.040 307 T CA 1.725 63.795 62.100 -0.050 0.000 1.156 307 T CB -0.649 68.199 68.868 -0.033 0.000 0.863 307 T HN 0.395 nan 8.240 nan 0.000 0.430 308 S N 0.335 115.982 115.700 -0.088 0.000 2.359 308 S HA -0.071 4.399 4.470 -0.002 0.000 0.224 308 S C 2.049 176.595 174.600 -0.089 0.000 1.035 308 S CA 1.105 59.257 58.200 -0.080 0.000 1.018 308 S CB -0.510 62.629 63.200 -0.103 0.000 0.876 308 S HN 0.459 nan 8.310 nan 0.000 0.448 309 I N 0.962 121.436 120.570 -0.159 0.000 2.226 309 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 309 I C 2.804 178.900 176.117 -0.035 0.000 1.100 309 I CA 1.150 62.334 61.300 -0.194 0.000 1.374 309 I CB -0.267 37.564 38.000 -0.282 0.000 1.057 309 I HN 0.233 nan 8.210 nan 0.000 0.413 310 R N 0.632 121.122 120.500 -0.017 0.000 2.092 310 R HA -0.113 4.226 4.340 -0.002 0.000 0.231 310 R C 2.241 178.568 176.300 0.044 0.000 1.119 310 R CA 1.028 57.147 56.100 0.031 0.000 0.970 310 R CB -0.203 30.102 30.300 0.009 0.000 0.864 310 R HN 0.364 nan 8.270 nan 0.000 0.440 311 K N 0.693 121.107 120.400 0.024 0.000 2.103 311 K HA -0.029 4.290 4.320 -0.002 0.000 0.204 311 K C 2.007 178.635 176.600 0.046 0.000 1.052 311 K CA 0.794 57.097 56.287 0.027 0.000 0.945 311 K CB -0.053 32.458 32.500 0.017 0.000 0.722 311 K HN 0.152 nan 8.250 nan 0.000 0.443 312 L N 0.677 121.953 121.223 0.088 0.000 2.450 312 L HA -0.133 4.206 4.340 -0.002 0.000 0.224 312 L C 2.130 179.137 176.870 0.228 0.000 1.149 312 L CA 0.797 55.746 54.840 0.182 0.000 0.816 312 L CB -0.295 41.885 42.059 0.202 0.000 0.932 312 L HN 0.270 nan 8.230 nan 0.000 0.449 313 M N -1.285 118.399 119.600 0.141 0.000 2.506 313 M HA -0.045 4.434 4.480 -0.002 0.000 0.260 313 M C 1.617 177.825 176.300 -0.153 0.000 1.104 313 M CA 1.453 56.732 55.300 -0.035 0.000 1.112 313 M CB -0.098 32.494 32.600 -0.013 0.000 1.401 313 M HN 0.294 nan 8.290 nan 0.000 0.473 314 T N -3.577 110.889 114.554 -0.147 0.000 3.043 314 T HA 0.419 4.768 4.350 -0.002 0.000 0.272 314 T C 0.823 175.333 174.700 -0.318 0.000 0.990 314 T CA -0.136 61.818 62.100 -0.243 0.000 0.897 314 T CB 0.152 69.001 68.868 -0.031 0.000 1.111 314 T HN 0.184 nan 8.240 nan 0.000 0.529 315 A N 1.890 124.582 122.820 -0.214 0.000 3.051 315 A HA 0.247 4.566 4.320 -0.002 0.000 0.257 315 A C 1.359 178.896 177.584 -0.077 0.000 1.785 315 A CA -0.412 51.577 52.037 -0.081 0.000 1.420 315 A CB -0.926 18.078 19.000 0.008 0.000 1.063 315 A HN 0.562 nan 8.150 nan 0.000 0.630 316 H N 0.091 119.196 119.070 0.059 0.000 2.357 316 H HA -0.141 4.414 4.556 -0.001 0.000 0.301 316 H C 1.868 177.233 175.328 0.061 0.000 1.082 316 H CA 1.861 57.942 56.048 0.055 0.000 1.342 316 H CB 0.117 29.899 29.762 0.032 0.000 1.389 316 H HN 0.846 nan 8.280 nan 0.000 0.511 317 E N 1.478 121.777 120.200 0.165 0.000 2.047 317 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 317 E C 2.003 178.657 176.600 0.090 0.000 0.987 317 E CA 0.741 57.207 56.400 0.110 0.000 0.799 317 E CB 0.185 29.935 29.700 0.084 0.000 0.752 317 E HN 0.337 nan 8.360 nan 0.000 0.449 318 K N 0.267 120.712 120.400 0.076 0.000 2.063 318 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 318 K C 2.419 179.060 176.600 0.068 0.000 1.048 318 K CA 1.278 57.600 56.287 0.058 0.000 0.928 318 K CB -0.181 32.349 32.500 0.051 0.000 0.713 318 K HN 0.036 nan 8.250 nan 0.000 0.442 319 R N 1.317 121.885 120.500 0.114 0.000 2.081 319 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 319 R C 1.835 178.284 176.300 0.249 0.000 1.131 319 R CA 1.603 57.816 56.100 0.189 0.000 0.960 319 R CB 0.056 30.490 30.300 0.223 0.000 0.856 319 R HN 0.283 nan 8.270 nan 0.000 0.436 320 E N -0.511 119.800 120.200 0.186 0.000 2.107 320 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 320 E C 2.180 178.867 176.600 0.145 0.000 0.982 320 E CA 0.787 57.289 56.400 0.171 0.000 0.809 320 E CB 0.054 29.822 29.700 0.113 0.000 0.756 320 E HN 0.270 nan 8.360 nan 0.000 0.459 321 R N 0.410 120.968 120.500 0.098 0.000 2.075 321 R HA -0.115 4.224 4.340 -0.002 0.000 0.232 321 R C 2.412 178.733 176.300 0.035 0.000 1.126 321 R CA 0.679 56.818 56.100 0.065 0.000 0.963 321 R CB -0.293 30.036 30.300 0.048 0.000 0.858 321 R HN 0.096 nan 8.270 nan 0.000 0.435 322 L N -0.026 121.182 121.223 -0.025 0.000 2.013 322 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 322 L C 1.506 178.240 176.870 -0.227 0.000 1.073 322 L CA 1.829 56.554 54.840 -0.192 0.000 0.753 322 L CB -0.721 41.093 42.059 -0.409 0.000 0.890 322 L HN 0.207 nan 8.230 nan 0.000 0.432 323 W N -0.406 120.856 121.300 -0.063 0.000 2.409 323 W HA -0.101 4.559 4.660 -0.001 0.000 0.299 323 W C 2.761 179.263 176.519 -0.029 0.000 1.203 323 W CA 1.366 58.676 57.345 -0.058 0.000 1.298 323 W CB -0.687 28.733 29.460 -0.068 0.000 1.127 323 W HN 0.083 nan 8.180 nan 0.000 0.528 324 S N 0.843 116.659 115.700 0.193 0.000 2.359 324 S HA -0.273 4.196 4.470 -0.002 0.000 0.222 324 S C 1.546 176.192 174.600 0.076 0.000 1.038 324 S CA 1.807 60.076 58.200 0.115 0.000 1.051 324 S CB -0.926 62.325 63.200 0.085 0.000 0.944 324 S HN 0.284 nan 8.310 nan 0.000 0.433 325 N N 2.168 120.897 118.700 0.048 0.000 2.036 325 N HA -0.110 4.629 4.740 -0.002 0.000 0.195 325 N C 1.855 177.367 175.510 0.003 0.000 1.037 325 N CA 1.565 54.627 53.050 0.020 0.000 0.855 325 N CB -0.942 37.560 38.487 0.025 0.000 1.033 325 N HN 0.461 nan 8.380 nan 0.000 0.423 326 A N 1.415 124.224 122.820 -0.018 0.000 1.883 326 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 326 A C 2.262 179.888 177.584 0.071 0.000 1.186 326 A CA 1.475 53.501 52.037 -0.020 0.000 0.624 326 A CB -0.450 18.460 19.000 -0.149 0.000 0.822 326 A HN 0.267 nan 8.150 nan 0.000 0.444 327 R N -0.714 119.854 120.500 0.114 0.000 2.075 327 R HA -0.008 4.331 4.340 -0.002 0.000 0.232 327 R C 2.526 178.889 176.300 0.105 0.000 1.126 327 R CA 1.054 57.230 56.100 0.126 0.000 0.963 327 R CB -0.497 29.881 30.300 0.129 0.000 0.858 327 R HN 0.512 nan 8.270 nan 0.000 0.435 328 A N 1.465 124.328 122.820 0.071 0.000 1.883 328 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 328 A C 2.114 179.714 177.584 0.026 0.000 1.186 328 A CA 1.266 53.330 52.037 0.045 0.000 0.624 328 A CB -0.494 18.524 19.000 0.030 0.000 0.822 328 A HN 0.228 nan 8.150 nan 0.000 0.444 329 L N -1.261 119.966 121.223 0.006 0.000 2.044 329 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 329 L C 2.457 179.299 176.870 -0.046 0.000 1.075 329 L CA 2.387 57.194 54.840 -0.055 0.000 0.747 329 L CB -0.665 41.334 42.059 -0.100 0.000 0.903 329 L HN 0.617 nan 8.230 nan 0.000 0.435 330 H N -0.537 118.499 119.070 -0.057 0.000 2.267 330 H HA -0.142 4.413 4.556 -0.002 0.000 0.297 330 H C 1.921 177.243 175.328 -0.011 0.000 1.080 330 H CA 1.954 57.982 56.048 -0.034 0.000 1.278 330 H CB -0.374 29.397 29.762 0.015 0.000 1.365 330 H HN 0.457 nan 8.280 nan 0.000 0.489 331 G N -0.387 108.521 108.800 0.181 0.000 2.446 331 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 331 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 331 G C 1.955 176.880 174.900 0.042 0.000 1.168 331 G CA 0.978 46.148 45.100 0.117 0.000 0.771 331 G HN 0.567 nan 8.290 nan 0.000 0.551 332 G N 0.916 109.728 108.800 0.020 0.000 2.459 332 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 332 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 332 G C 1.809 176.717 174.900 0.014 0.000 1.183 332 G CA 0.809 45.915 45.100 0.011 0.000 0.776 332 G HN 0.409 nan 8.290 nan 0.000 0.552 333 L N 0.136 121.327 121.223 -0.054 0.000 2.083 333 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 333 L C 2.848 179.795 176.870 0.129 0.000 1.083 333 L CA 1.519 56.355 54.840 -0.007 0.000 0.752 333 L CB -0.346 41.512 42.059 -0.335 0.000 0.899 333 L HN 0.265 nan 8.230 nan 0.000 0.433 334 K N 0.501 120.897 120.400 -0.006 0.000 2.025 334 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 334 K C 2.009 178.635 176.600 0.044 0.000 1.049 334 K CA 1.302 57.595 56.287 0.010 0.000 0.933 334 K CB -0.080 32.399 32.500 -0.035 0.000 0.714 334 K HN 0.255 nan 8.250 nan 0.000 0.438 335 A N 0.434 123.279 122.820 0.041 0.000 2.216 335 A HA -0.060 4.259 4.320 -0.002 0.000 0.214 335 A C 1.696 179.296 177.584 0.027 0.000 1.160 335 A CA 1.007 53.065 52.037 0.034 0.000 0.725 335 A CB -0.353 18.668 19.000 0.034 0.000 0.784 335 A HN 0.349 nan 8.150 nan 0.000 0.472 336 M N -1.720 117.908 119.600 0.047 0.000 2.441 336 M HA 0.203 4.682 4.480 -0.002 0.000 0.244 336 M C 1.201 177.422 176.300 -0.132 0.000 1.122 336 M CA 0.804 56.100 55.300 -0.006 0.000 1.041 336 M CB 0.473 33.124 32.600 0.085 0.000 1.438 336 M HN 0.574 nan 8.290 nan 0.000 0.484 337 G N 1.041 109.798 108.800 -0.072 0.000 2.142 337 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.225 337 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.225 337 G C -0.306 174.508 174.900 -0.143 0.000 1.015 337 G CA -0.602 44.437 45.100 -0.103 0.000 0.716 337 G HN 0.304 nan 8.290 nan 0.000 0.508 338 F N 0.391 120.338 119.950 -0.006 0.000 2.399 338 F HA 0.515 5.041 4.527 -0.002 0.000 0.342 338 F C 1.271 177.064 175.800 -0.012 0.000 1.106 338 F CA -0.652 57.348 58.000 0.000 0.000 1.196 338 F CB 0.905 39.893 39.000 -0.020 0.000 1.163 338 F HN 0.069 nan 8.300 nan 0.000 0.547 339 R N 4.798 125.433 120.500 0.225 0.000 2.242 339 R HA 0.356 4.695 4.340 -0.002 0.000 0.334 339 R C -1.034 175.330 176.300 0.107 0.000 1.071 339 R CA -0.191 55.988 56.100 0.132 0.000 0.922 339 R CB -0.082 30.286 30.300 0.113 0.000 1.023 339 R HN 0.674 nan 8.270 nan 0.000 0.458 340 L N 2.613 123.866 121.223 0.051 0.000 2.387 340 L HA 0.358 4.697 4.340 -0.002 0.000 0.266 340 L C 1.749 178.656 176.870 0.063 0.000 1.059 340 L CA -0.572 54.272 54.840 0.007 0.000 0.801 340 L CB 1.318 43.296 42.059 -0.135 0.000 1.223 340 L HN 0.789 nan 8.230 nan 0.000 0.456 341 G N -0.150 108.698 108.800 0.081 0.000 2.484 341 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.218 341 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.218 341 G C 0.510 175.492 174.900 0.138 0.000 1.130 341 G CA 0.821 45.982 45.100 0.102 0.000 0.784 341 G HN 0.644 nan 8.290 nan 0.000 0.543 342 T N -3.606 111.066 114.554 0.196 0.000 2.912 342 T HA 0.503 4.852 4.350 -0.002 0.000 0.299 342 T C 0.321 175.195 174.700 0.290 0.000 1.052 342 T CA -0.705 61.529 62.100 0.223 0.000 0.996 342 T CB 2.595 71.594 68.868 0.218 0.000 1.070 342 T HN -0.135 nan 8.240 nan 0.000 0.465 343 E N 1.714 122.033 120.200 0.199 0.000 2.072 343 E HA 0.019 4.368 4.350 -0.002 0.000 0.190 343 E C 1.234 177.985 176.600 0.251 0.000 0.982 343 E CA 1.416 57.938 56.400 0.202 0.000 0.803 343 E CB -0.122 29.651 29.700 0.120 0.000 0.755 343 E HN 0.911 nan 8.360 nan 0.000 0.453 344 T N -1.939 112.673 114.554 0.097 0.000 2.895 344 T HA 0.262 4.611 4.350 -0.002 0.000 0.283 344 T C 0.233 174.700 174.700 -0.389 0.000 1.014 344 T CA -0.892 61.167 62.100 -0.068 0.000 1.037 344 T CB 1.832 70.689 68.868 -0.017 0.000 1.006 344 T HN 0.062 nan 8.240 nan 0.000 0.468 345 C N 3.301 122.237 119.300 -0.607 0.000 2.667 345 C HA 0.221 4.680 4.460 -0.002 0.000 0.385 345 C C 0.800 175.786 174.990 -0.006 0.000 1.299 345 C CA -0.066 58.642 59.018 -0.516 0.000 1.554 345 C CB -2.224 25.363 27.740 -0.255 0.000 2.275 345 C HN 0.904 nan 8.230 nan 0.000 0.588 346 D N 1.751 122.201 120.400 0.083 0.000 2.388 346 D HA 0.130 4.769 4.640 -0.002 0.000 0.208 346 D C 0.993 177.617 176.300 0.539 0.000 1.035 346 D CA 0.900 55.058 54.000 0.264 0.000 0.875 346 D CB 0.503 41.406 40.800 0.172 0.000 0.984 346 D HN 0.734 nan 8.370 nan 0.000 0.508 347 S N -1.400 114.526 115.700 0.377 0.000 2.790 347 S HA 0.641 5.111 4.470 -0.002 0.000 0.292 347 S C 0.506 175.066 174.600 -0.068 0.000 1.197 347 S CA -0.224 58.169 58.200 0.322 0.000 0.851 347 S CB 1.276 64.675 63.200 0.332 0.000 1.217 347 S HN -0.119 nan 8.310 nan 0.000 0.526 348 A N -0.188 122.553 122.820 -0.132 0.000 2.208 348 A HA 0.442 4.761 4.320 -0.002 0.000 0.209 348 A C 0.584 178.208 177.584 0.068 0.000 1.161 348 A CA 0.102 52.012 52.037 -0.211 0.000 0.782 348 A CB -0.811 17.916 19.000 -0.455 0.000 0.816 348 A HN 0.655 nan 8.150 nan 0.000 0.477 349 I N 0.949 121.597 120.570 0.131 0.000 2.342 349 I HA 0.265 4.434 4.170 -0.002 0.000 0.291 349 I C -0.921 175.275 176.117 0.132 0.000 1.010 349 I CA -0.448 60.954 61.300 0.169 0.000 1.308 349 I CB 1.779 39.874 38.000 0.158 0.000 1.400 349 I HN -0.163 nan 8.210 nan 0.000 0.488 350 V N 6.282 126.260 119.914 0.107 0.000 2.376 350 V HA 0.544 4.663 4.120 -0.002 0.000 0.287 350 V C 0.214 176.325 176.094 0.028 0.000 1.015 350 V CA -0.550 61.800 62.300 0.083 0.000 0.834 350 V CB 1.352 33.186 31.823 0.019 0.000 1.001 350 V HN 0.824 nan 8.190 nan 0.000 0.428 351 A N 5.116 127.964 122.820 0.047 0.000 2.260 351 A HA 0.773 5.092 4.320 -0.002 0.000 0.314 351 A C -0.440 177.148 177.584 0.006 0.000 1.257 351 A CA -0.469 51.592 52.037 0.039 0.000 0.871 351 A CB 1.106 20.145 19.000 0.065 0.000 1.166 351 A HN 0.618 nan 8.150 nan 0.000 0.522 352 V N 4.631 124.544 119.914 -0.002 0.000 2.406 352 V HA 0.226 4.345 4.120 -0.002 0.000 0.272 352 V C 0.297 176.448 176.094 0.094 0.000 1.043 352 V CA 0.176 62.478 62.300 0.004 0.000 0.915 352 V CB 0.877 32.661 31.823 -0.065 0.000 0.988 352 V HN 0.923 nan 8.190 nan 0.000 0.466 353 M N 6.676 126.344 119.600 0.114 0.000 2.188 353 M HA 0.556 5.035 4.480 -0.002 0.000 0.357 353 M C -0.871 175.536 176.300 0.179 0.000 1.204 353 M CA -0.048 55.330 55.300 0.129 0.000 1.095 353 M CB 1.040 33.698 32.600 0.096 0.000 1.604 353 M HN 0.419 nan 8.290 nan 0.000 0.464 354 L N 1.986 123.335 121.223 0.211 0.000 2.333 354 L HA 0.443 4.782 4.340 -0.002 0.000 0.263 354 L C 0.553 177.611 176.870 0.312 0.000 1.014 354 L CA -0.506 54.476 54.840 0.236 0.000 0.820 354 L CB 2.022 44.217 42.059 0.227 0.000 1.352 354 L HN 0.685 nan 8.230 nan 0.000 0.421 355 E N -0.220 120.141 120.200 0.269 0.000 2.498 355 E HA 0.082 4.431 4.350 -0.002 0.000 0.203 355 E C -0.778 176.039 176.600 0.362 0.000 1.013 355 E CA 0.113 56.702 56.400 0.314 0.000 0.927 355 E CB 0.794 30.597 29.700 0.172 0.000 1.012 355 E HN 0.392 nan 8.360 nan 0.000 0.482 356 D N 0.783 121.262 120.400 0.131 0.000 2.788 356 D HA 0.025 4.664 4.640 -0.002 0.000 0.247 356 D C 0.414 176.265 176.300 -0.748 0.000 1.236 356 D CA -0.237 53.643 54.000 -0.200 0.000 0.898 356 D CB 1.737 42.494 40.800 -0.071 0.000 1.401 356 D HN -0.144 nan 8.370 nan 0.000 0.549 357 Q N 2.719 121.692 119.800 -1.379 0.000 2.061 357 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 357 Q C 1.338 177.057 176.000 -0.468 0.000 0.984 357 Q CA 1.582 56.603 55.803 -1.303 0.000 0.846 357 Q CB 0.268 28.520 28.738 -0.810 0.000 0.902 357 Q HN 0.675 nan 8.270 nan 0.000 0.421 358 E N 0.040 120.068 120.200 -0.287 0.000 2.031 358 E HA -0.284 4.065 4.350 -0.002 0.000 0.193 358 E C 2.078 178.632 176.600 -0.077 0.000 0.994 358 E CA 1.456 57.781 56.400 -0.124 0.000 0.800 358 E CB -0.107 29.542 29.700 -0.084 0.000 0.752 358 E HN 0.434 nan 8.360 nan 0.000 0.447 359 Q N 0.077 119.825 119.800 -0.087 0.000 2.061 359 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 359 Q C 2.054 178.065 176.000 0.019 0.000 0.984 359 Q CA 1.805 57.596 55.803 -0.020 0.000 0.846 359 Q CB -0.237 28.497 28.738 -0.007 0.000 0.902 359 Q HN 0.324 nan 8.270 nan 0.000 0.421 360 A N 0.808 123.617 122.820 -0.019 0.000 1.883 360 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 360 A C 2.328 180.002 177.584 0.149 0.000 1.186 360 A CA 1.893 53.971 52.037 0.068 0.000 0.624 360 A CB -1.169 17.850 19.000 0.032 0.000 0.822 360 A HN 0.598 nan 8.150 nan 0.000 0.444 361 A N -0.628 122.260 122.820 0.113 0.000 1.908 361 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 361 A C 2.293 180.005 177.584 0.213 0.000 1.181 361 A CA 1.987 54.157 52.037 0.221 0.000 0.627 361 A CB -0.558 18.526 19.000 0.141 0.000 0.818 361 A HN 0.550 nan 8.150 nan 0.000 0.445 362 M N -1.789 117.882 119.600 0.118 0.000 2.132 362 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 362 M C 2.483 178.847 176.300 0.107 0.000 1.065 362 M CA 2.008 57.362 55.300 0.091 0.000 1.122 362 M CB -0.329 32.298 32.600 0.045 0.000 1.365 362 M HN 0.602 nan 8.290 nan 0.000 0.411 363 M N -0.624 119.047 119.600 0.118 0.000 2.117 363 M HA -0.241 4.238 4.480 -0.002 0.000 0.262 363 M C 2.032 178.379 176.300 0.078 0.000 1.065 363 M CA 1.958 57.306 55.300 0.081 0.000 1.114 363 M CB -0.291 32.367 32.600 0.096 0.000 1.361 363 M HN 0.403 nan 8.290 nan 0.000 0.408 364 W N 1.091 122.397 121.300 0.009 0.000 2.317 364 W HA -0.324 4.334 4.660 -0.003 0.000 0.318 364 W C 2.431 178.951 176.519 0.002 0.000 1.227 364 W CA 2.403 59.768 57.345 0.034 0.000 1.269 364 W CB -0.557 29.020 29.460 0.196 0.000 1.155 364 W HN 0.336 nan 8.180 nan 0.000 0.484 365 Q N 0.768 120.735 119.800 0.277 0.000 2.045 365 Q HA -0.203 4.136 4.340 -0.002 0.000 0.206 365 Q C 2.264 178.200 176.000 -0.106 0.000 0.991 365 Q CA 2.975 58.820 55.803 0.071 0.000 0.851 365 Q CB -1.192 27.612 28.738 0.111 0.000 0.911 365 Q HN 0.304 nan 8.270 nan 0.000 0.418 366 A N 0.151 122.930 122.820 -0.068 0.000 1.883 366 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 366 A C 2.229 179.709 177.584 -0.175 0.000 1.186 366 A CA 1.706 53.685 52.037 -0.097 0.000 0.624 366 A CB -0.985 17.979 19.000 -0.060 0.000 0.822 366 A HN 0.471 nan 8.150 nan 0.000 0.444 367 L N -1.329 119.742 121.223 -0.254 0.000 2.042 367 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 367 L C 2.591 179.252 176.870 -0.347 0.000 1.076 367 L CA 1.258 55.891 54.840 -0.346 0.000 0.749 367 L CB -0.454 41.312 42.059 -0.489 0.000 0.893 367 L HN 0.476 nan 8.230 nan 0.000 0.432 368 L N -0.191 120.755 121.223 -0.462 0.000 2.027 368 L HA -0.215 4.124 4.340 -0.002 0.000 0.206 368 L C 2.078 178.799 176.870 -0.249 0.000 1.074 368 L CA 1.860 56.435 54.840 -0.441 0.000 0.745 368 L CB -0.610 41.026 42.059 -0.706 0.000 0.898 368 L HN 0.192 nan 8.230 nan 0.000 0.433 369 D N -0.342 119.936 120.400 -0.204 0.000 2.149 369 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 369 D C 2.056 178.292 176.300 -0.107 0.000 0.990 369 D CA 1.466 55.390 54.000 -0.127 0.000 0.839 369 D CB -0.533 40.208 40.800 -0.098 0.000 0.948 369 D HN 0.523 nan 8.370 nan 0.000 0.460 370 G N -0.668 108.059 108.800 -0.121 0.000 2.509 370 G HA2 0.148 4.107 3.960 -0.002 0.000 0.218 370 G HA3 0.148 4.107 3.960 -0.002 0.000 0.218 370 G C 1.091 175.940 174.900 -0.085 0.000 1.124 370 G CA 0.747 45.790 45.100 -0.095 0.000 0.776 370 G HN 0.531 nan 8.290 nan 0.000 0.547 371 G N -1.601 107.139 108.800 -0.101 0.000 2.155 371 G HA2 0.032 3.991 3.960 -0.002 0.000 0.135 371 G HA3 0.032 3.991 3.960 -0.002 0.000 0.135 371 G C -0.412 174.449 174.900 -0.065 0.000 1.023 371 G CA 0.012 45.068 45.100 -0.072 0.000 0.688 371 G HN 0.908 nan 8.290 nan 0.000 0.499 372 L N 0.432 121.590 121.223 -0.108 0.000 2.436 372 L HA 0.842 5.181 4.340 -0.002 0.000 0.268 372 L C -1.121 175.683 176.870 -0.110 0.000 0.974 372 L CA -2.001 52.785 54.840 -0.090 0.000 0.826 372 L CB 1.627 43.609 42.059 -0.128 0.000 1.291 372 L HN 0.334 nan 8.230 nan 0.000 0.406 373 Y N 6.161 126.377 120.300 -0.140 0.000 2.334 373 Y HA 0.698 5.248 4.550 -0.000 0.000 0.336 373 Y C -0.881 175.010 175.900 -0.016 0.000 0.960 373 Y CA -0.706 57.315 58.100 -0.133 0.000 1.164 373 Y CB 1.158 39.589 38.460 -0.049 0.000 1.155 373 Y HN 0.550 nan 8.280 nan 0.000 0.478 374 V N 2.743 122.347 119.914 -0.516 0.000 3.155 374 V HA 0.632 4.752 4.120 -0.002 0.000 0.313 374 V C -0.704 175.259 176.094 -0.219 0.000 1.162 374 V CA -1.301 60.766 62.300 -0.388 0.000 1.048 374 V CB 1.928 33.724 31.823 -0.045 0.000 1.092 374 V HN 0.755 nan 8.190 nan 0.000 0.447 375 N N 1.507 120.148 118.700 -0.098 0.000 2.529 375 N HA 0.507 5.246 4.740 -0.002 0.000 0.278 375 N C -0.651 174.917 175.510 0.097 0.000 1.146 375 N CA -0.194 52.868 53.050 0.020 0.000 0.980 375 N CB 1.353 39.832 38.487 -0.013 0.000 1.124 375 N HN 0.895 nan 8.380 nan 0.000 0.458 376 M N 2.124 121.690 119.600 -0.056 0.000 2.238 376 M HA 0.555 5.034 4.480 -0.002 0.000 0.350 376 M C -1.086 175.087 176.300 -0.212 0.000 1.138 376 M CA -0.474 54.685 55.300 -0.235 0.000 1.040 376 M CB 1.145 33.264 32.600 -0.801 0.000 1.639 376 M HN 0.524 nan 8.290 nan 0.000 0.451 377 A N 6.200 128.957 122.820 -0.104 0.000 2.355 377 A HA 1.015 5.334 4.320 -0.002 0.000 0.317 377 A C -1.025 176.532 177.584 -0.045 0.000 1.094 377 A CA -0.813 51.178 52.037 -0.077 0.000 0.764 377 A CB 1.107 20.092 19.000 -0.024 0.000 1.230 377 A HN 0.944 nan 8.150 nan 0.000 0.448 378 R N 1.006 121.468 120.500 -0.063 0.000 2.733 378 R HA 0.601 4.940 4.340 -0.002 0.000 0.272 378 R C -3.286 172.969 176.300 -0.074 0.000 1.029 378 R CA -1.985 54.100 56.100 -0.023 0.000 0.888 378 R CB 0.477 30.849 30.300 0.119 0.000 1.251 378 R HN 0.346 nan 8.270 nan 0.000 0.464 379 P HA 0.035 nan 4.420 nan 0.000 0.268 379 P C -2.104 175.167 177.300 -0.049 0.000 1.208 379 P CA -0.723 62.316 63.100 -0.102 0.000 0.777 379 P CB -0.324 31.295 31.700 -0.135 0.000 0.875 380 P HA -0.078 nan 4.420 nan 0.000 0.242 380 P C -0.195 177.066 177.300 -0.064 0.000 1.116 380 P CA 0.923 63.988 63.100 -0.058 0.000 0.954 380 P CB -0.382 31.293 31.700 -0.042 0.000 0.908 381 A N 3.079 125.849 122.820 -0.083 0.000 1.570 381 A HA 0.178 4.497 4.320 -0.002 0.000 0.212 381 A C 0.842 178.360 177.584 -0.110 0.000 1.855 381 A CA 0.577 52.567 52.037 -0.078 0.000 1.415 381 A CB -0.225 18.740 19.000 -0.058 0.000 1.376 381 A HN 0.487 nan 8.150 nan 0.000 0.370 382 T N 0.300 114.776 114.554 -0.129 0.000 2.874 382 T HA 0.579 4.928 4.350 -0.002 0.000 0.281 382 T C -2.748 171.840 174.700 -0.187 0.000 0.994 382 T CA -1.824 60.176 62.100 -0.167 0.000 1.015 382 T CB 0.887 69.643 68.868 -0.185 0.000 1.028 382 T HN 0.173 nan 8.240 nan 0.000 0.523 383 P HA 0.268 nan 4.420 nan 0.000 0.268 383 P C -0.081 177.083 177.300 -0.228 0.000 1.205 383 P CA -0.324 62.669 63.100 -0.178 0.000 0.771 383 P CB 0.018 31.625 31.700 -0.155 0.000 0.858 384 A N 2.812 125.522 122.820 -0.184 0.000 2.561 384 A HA 0.353 4.672 4.320 -0.002 0.000 0.234 384 A C 1.586 179.019 177.584 -0.251 0.000 1.055 384 A CA 0.819 52.735 52.037 -0.201 0.000 0.756 384 A CB -1.391 17.550 19.000 -0.098 0.000 0.986 384 A HN 0.937 nan 8.150 nan 0.000 0.505 385 G N 1.502 110.079 108.800 -0.373 0.000 2.168 385 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.263 385 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.263 385 G C 0.316 174.917 174.900 -0.498 0.000 0.977 385 G CA 0.729 45.652 45.100 -0.296 0.000 0.659 385 G HN 1.396 nan 8.290 nan 0.000 0.533 386 T N 0.772 114.859 114.554 -0.778 0.000 2.791 386 T HA 0.629 4.978 4.350 -0.002 0.000 0.288 386 T C -0.797 173.450 174.700 -0.755 0.000 0.999 386 T CA -0.249 61.531 62.100 -0.533 0.000 0.952 386 T CB 0.802 69.505 68.868 -0.274 0.000 0.938 386 T HN 0.252 nan 8.240 nan 0.000 0.444 387 F N 3.006 122.960 119.950 0.006 0.000 2.493 387 F HA 0.618 5.144 4.527 -0.002 0.000 0.329 387 F C -0.218 175.595 175.800 0.021 0.000 1.126 387 F CA -1.203 56.798 58.000 0.002 0.000 0.937 387 F CB 1.285 40.294 39.000 0.014 0.000 1.146 387 F HN 0.209 nan 8.300 nan 0.000 0.442 388 L N 4.264 125.578 121.223 0.150 0.000 2.346 388 L HA 0.586 4.925 4.340 -0.002 0.000 0.276 388 L C -0.881 176.061 176.870 0.121 0.000 1.006 388 L CA -0.841 54.065 54.840 0.111 0.000 0.817 388 L CB 2.261 44.354 42.059 0.057 0.000 1.272 388 L HN 0.528 nan 8.230 nan 0.000 0.421 389 L N 3.758 125.067 121.223 0.143 0.000 2.265 389 L HA 0.500 4.839 4.340 -0.002 0.000 0.289 389 L C -0.227 176.727 176.870 0.140 0.000 1.033 389 L CA -0.399 54.545 54.840 0.174 0.000 0.814 389 L CB 1.157 43.352 42.059 0.227 0.000 1.203 389 L HN 0.546 nan 8.230 nan 0.000 0.423 390 R N 2.666 123.237 120.500 0.118 0.000 2.288 390 R HA 0.443 4.782 4.340 -0.002 0.000 0.326 390 R C -1.114 175.237 176.300 0.085 0.000 0.959 390 R CA -0.590 55.568 56.100 0.097 0.000 0.834 390 R CB 1.415 31.777 30.300 0.104 0.000 1.157 390 R HN 0.564 nan 8.270 nan 0.000 0.470 391 C N 2.144 121.489 119.300 0.075 0.000 2.388 391 C HA 0.457 4.916 4.460 -0.002 0.000 0.362 391 C C 0.558 175.613 174.990 0.108 0.000 1.266 391 C CA -0.789 58.263 59.018 0.057 0.000 2.028 391 C CB 0.698 28.431 27.740 -0.012 0.000 2.440 391 C HN 0.809 nan 8.230 nan 0.000 0.547 392 S N 2.728 118.508 115.700 0.132 0.000 2.640 392 S HA 0.625 5.094 4.470 -0.002 0.000 0.320 392 S C -0.745 173.988 174.600 0.222 0.000 1.097 392 S CA -0.521 57.828 58.200 0.248 0.000 1.092 392 S CB 0.387 63.784 63.200 0.327 0.000 0.988 392 S HN 0.459 nan 8.310 nan 0.000 0.470 393 I N 2.209 122.903 120.570 0.207 0.000 2.696 393 I HA 0.273 4.442 4.170 -0.002 0.000 0.284 393 I C 0.416 176.668 176.117 0.226 0.000 1.129 393 I CA -0.110 61.297 61.300 0.178 0.000 1.410 393 I CB 0.876 38.892 38.000 0.026 0.000 1.399 393 I HN 0.929 nan 8.210 nan 0.000 0.579 394 C N 5.090 124.580 119.300 0.317 0.000 2.455 394 C HA 0.701 5.160 4.460 -0.002 0.000 0.320 394 C C 1.523 176.522 174.990 0.015 0.000 1.226 394 C CA -0.408 58.641 59.018 0.052 0.000 1.569 394 C CB 0.700 28.289 27.740 -0.251 0.000 2.200 394 C HN 0.940 nan 8.230 nan 0.000 0.491 395 A N 2.562 125.356 122.820 -0.043 0.000 2.125 395 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 395 A C 1.736 179.311 177.584 -0.015 0.000 1.156 395 A CA 1.575 53.590 52.037 -0.037 0.000 0.671 395 A CB -0.214 18.764 19.000 -0.037 0.000 0.794 395 A HN 0.904 nan 8.150 nan 0.000 0.459 396 E N -0.372 119.793 120.200 -0.059 0.000 2.474 396 E HA 0.047 4.396 4.350 -0.002 0.000 0.194 396 E C -0.442 176.115 176.600 -0.072 0.000 1.041 396 E CA -0.034 56.325 56.400 -0.068 0.000 0.874 396 E CB -0.285 29.362 29.700 -0.088 0.000 0.914 396 E HN 0.791 nan 8.360 nan 0.000 0.498 397 H N 1.191 120.259 119.070 -0.004 0.000 3.004 397 H HA 0.025 4.580 4.556 -0.002 0.000 0.316 397 H C 0.704 176.032 175.328 0.000 0.000 1.014 397 H CA 0.341 56.387 56.048 -0.003 0.000 1.454 397 H CB 0.544 30.304 29.762 -0.002 0.000 1.472 397 H HN -0.056 nan 8.280 nan 0.000 0.571 398 T N 1.504 116.138 114.554 0.133 0.000 2.899 398 T HA 0.053 4.402 4.350 -0.002 0.000 0.295 398 T C -1.614 173.127 174.700 0.068 0.000 1.033 398 T CA -1.850 60.296 62.100 0.076 0.000 1.084 398 T CB 1.245 70.143 68.868 0.050 0.000 0.979 398 T HN 0.337 nan 8.240 nan 0.000 0.532 399 P HA -0.084 nan 4.420 nan 0.000 0.217 399 P C 1.617 178.933 177.300 0.027 0.000 1.148 399 P CA 1.487 64.608 63.100 0.034 0.000 0.828 399 P CB -0.271 31.448 31.700 0.031 0.000 0.783 400 A N -0.404 122.434 122.820 0.029 0.000 1.902 400 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 400 A C 2.278 179.876 177.584 0.024 0.000 1.181 400 A CA 1.598 53.649 52.037 0.024 0.000 0.623 400 A CB -1.309 17.705 19.000 0.023 0.000 0.818 400 A HN 0.181 nan 8.150 nan 0.000 0.443 401 Q N -0.656 119.164 119.800 0.034 0.000 2.096 401 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 401 Q C 2.013 178.005 176.000 -0.013 0.000 0.982 401 Q CA 1.379 57.202 55.803 0.033 0.000 0.850 401 Q CB -0.290 28.505 28.738 0.096 0.000 0.901 401 Q HN 0.608 nan 8.270 nan 0.000 0.422 402 I N 0.900 121.453 120.570 -0.028 0.000 2.264 402 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 402 I C 2.250 178.355 176.117 -0.020 0.000 1.111 402 I CA 1.389 62.654 61.300 -0.058 0.000 1.382 402 I CB -1.116 36.858 38.000 -0.045 0.000 1.060 402 I HN 0.304 nan 8.210 nan 0.000 0.418 403 Q N 0.169 119.970 119.800 0.002 0.000 2.119 403 Q HA -0.125 4.214 4.340 -0.002 0.000 0.201 403 Q C 2.277 178.291 176.000 0.023 0.000 0.972 403 Q CA 1.672 57.484 55.803 0.015 0.000 0.847 403 Q CB -0.710 28.039 28.738 0.018 0.000 0.903 403 Q HN 0.456 nan 8.270 nan 0.000 0.433 404 T N 0.925 115.491 114.554 0.020 0.000 2.746 404 T HA -0.076 4.273 4.350 -0.002 0.000 0.267 404 T C 2.070 176.794 174.700 0.040 0.000 1.039 404 T CA 1.110 63.225 62.100 0.025 0.000 1.142 404 T CB -0.158 68.721 68.868 0.018 0.000 0.866 404 T HN 0.024 nan 8.240 nan 0.000 0.444 405 V N 1.525 121.461 119.914 0.036 0.000 2.295 405 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 405 V C 2.473 178.672 176.094 0.175 0.000 1.049 405 V CA 1.509 63.864 62.300 0.090 0.000 1.024 405 V CB -0.646 31.194 31.823 0.028 0.000 0.648 405 V HN 0.440 nan 8.190 nan 0.000 0.447 406 L N 0.248 121.523 121.223 0.088 0.000 2.042 406 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 406 L C 2.663 179.620 176.870 0.146 0.000 1.076 406 L CA 1.860 56.758 54.840 0.097 0.000 0.749 406 L CB -1.202 40.882 42.059 0.043 0.000 0.893 406 L HN 0.474 nan 8.230 nan 0.000 0.432 407 G N -0.521 108.339 108.800 0.099 0.000 2.440 407 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 407 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 407 G C 1.630 176.586 174.900 0.093 0.000 1.154 407 G CA 0.791 45.941 45.100 0.084 0.000 0.767 407 G HN 0.205 nan 8.290 nan 0.000 0.552 408 M N -0.791 118.862 119.600 0.089 0.000 2.099 408 M HA 0.133 4.612 4.480 -0.002 0.000 0.262 408 M C 2.338 178.660 176.300 0.037 0.000 1.067 408 M CA 1.022 56.341 55.300 0.033 0.000 1.124 408 M CB -0.291 32.298 32.600 -0.019 0.000 1.353 408 M HN 0.208 nan 8.290 nan 0.000 0.410 409 F N 0.686 120.643 119.950 0.012 0.000 2.161 409 F HA -0.278 4.249 4.527 -0.001 0.000 0.300 409 F C 2.739 178.677 175.800 0.230 0.000 1.089 409 F CA 1.903 59.930 58.000 0.045 0.000 1.282 409 F CB -0.406 38.545 39.000 -0.082 0.000 1.010 409 F HN 0.233 nan 8.300 nan 0.000 0.485 410 Q N 0.122 120.145 119.800 0.373 0.000 1.993 410 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 410 Q C 2.427 178.521 176.000 0.157 0.000 0.984 410 Q CA 1.826 57.785 55.803 0.260 0.000 0.837 410 Q CB -0.399 28.438 28.738 0.164 0.000 0.902 410 Q HN 0.357 nan 8.270 nan 0.000 0.423 411 A N 0.872 123.753 122.820 0.102 0.000 1.869 411 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 411 A C 2.318 179.928 177.584 0.043 0.000 1.203 411 A CA 2.399 54.467 52.037 0.051 0.000 0.638 411 A CB -1.452 17.563 19.000 0.025 0.000 0.831 411 A HN 0.618 nan 8.150 nan 0.000 0.450 412 A N -0.823 122.015 122.820 0.030 0.000 1.858 412 A HA 0.107 4.426 4.320 -0.002 0.000 0.216 412 A C 2.538 180.166 177.584 0.073 0.000 1.190 412 A CA 2.186 54.227 52.037 0.006 0.000 0.617 412 A CB -1.616 17.329 19.000 -0.091 0.000 0.827 412 A HN 0.930 nan 8.150 nan 0.000 0.443 413 G N -0.578 108.333 108.800 0.185 0.000 2.469 413 G HA2 -0.273 3.687 3.960 -0.002 0.000 0.219 413 G HA3 -0.273 3.687 3.960 -0.002 0.000 0.219 413 G C 1.742 176.694 174.900 0.086 0.000 1.150 413 G CA 0.981 46.228 45.100 0.246 0.000 0.763 413 G HN 0.456 nan 8.290 nan 0.000 0.561 414 R N 0.685 121.218 120.500 0.055 0.000 2.070 414 R HA -0.039 4.300 4.340 -0.002 0.000 0.232 414 R C 3.073 179.383 176.300 0.017 0.000 1.138 414 R CA 1.387 57.495 56.100 0.014 0.000 0.936 414 R CB -1.203 29.105 30.300 0.013 0.000 0.839 414 R HN 0.335 nan 8.270 nan 0.000 0.429 415 A N 0.812 123.646 122.820 0.022 0.000 1.927 415 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 415 A C 2.437 180.032 177.584 0.017 0.000 1.185 415 A CA 2.113 54.159 52.037 0.014 0.000 0.639 415 A CB -0.576 18.429 19.000 0.009 0.000 0.820 415 A HN 0.171 nan 8.150 nan 0.000 0.451 416 V N -1.806 118.125 119.914 0.030 0.000 2.788 416 V HA 0.299 4.418 4.120 -0.002 0.000 0.251 416 V C 1.817 177.928 176.094 0.030 0.000 1.068 416 V CA 1.218 63.538 62.300 0.033 0.000 1.090 416 V CB -0.657 31.197 31.823 0.052 0.000 0.710 416 V HN 1.274 nan 8.190 nan 0.000 0.467 417 G N -0.379 108.437 108.800 0.027 0.000 2.143 417 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.175 417 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.175 417 G C 0.481 175.389 174.900 0.013 0.000 1.004 417 G CA 0.189 45.296 45.100 0.013 0.000 0.671 417 G HN 0.250 nan 8.290 nan 0.000 0.512 418 V N 0.356 120.287 119.914 0.028 0.000 2.788 418 V HA 0.314 4.433 4.120 -0.002 0.000 0.251 418 V C 1.497 177.532 176.094 -0.097 0.000 1.068 418 V CA 1.999 64.318 62.300 0.031 0.000 1.090 418 V CB -0.535 31.389 31.823 0.167 0.000 0.710 418 V HN 0.769 nan 8.190 nan 0.000 0.467 419 I N 0.000 120.484 120.570 -0.144 0.000 2.984 419 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 419 I CA 0.000 61.171 61.300 -0.215 0.000 1.566 419 I CB 0.000 37.742 38.000 -0.431 0.000 1.214 419 I HN 0.000 nan 8.210 nan 0.000 0.494