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 3lbm_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGV DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.055 52.037 0.031 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 T N -1.091 113.478 114.554 0.026 0.000 3.264 3 T HA 0.446 4.796 4.350 -0.000 0.000 0.257 3 T C 0.088 174.805 174.700 0.028 0.000 0.976 3 T CA 0.338 62.452 62.100 0.024 0.000 0.908 3 T CB -1.182 67.697 68.868 0.019 0.000 1.082 3 T HN 0.825 nan 8.240 nan 0.000 0.567 4 N N -0.397 118.324 118.700 0.035 0.000 2.934 4 N HA 0.393 5.133 4.740 -0.000 0.000 0.253 4 N C -0.166 175.381 175.510 0.061 0.000 1.466 4 N CA -1.239 51.834 53.050 0.039 0.000 0.858 4 N CB 0.580 39.081 38.487 0.024 0.000 1.459 4 N HN -0.002 nan 8.380 nan 0.000 0.532 5 L N -0.743 120.522 121.223 0.071 0.000 2.611 5 L HA 0.324 4.664 4.340 -0.000 0.000 0.229 5 L C 0.316 177.274 176.870 0.148 0.000 1.137 5 L CA -0.213 54.708 54.840 0.135 0.000 0.901 5 L CB -0.343 41.820 42.059 0.173 0.000 1.098 5 L HN 0.292 nan 8.230 nan 0.000 0.456 6 R N 0.550 121.086 120.500 0.059 0.000 2.594 6 R HA 0.552 4.892 4.340 -0.000 0.000 0.272 6 R C 0.407 176.786 176.300 0.133 0.000 1.074 6 R CA 0.427 56.546 56.100 0.032 0.000 1.105 6 R CB 0.622 30.912 30.300 -0.015 0.000 1.008 6 R HN 0.156 nan 8.270 nan 0.000 0.472 7 G N 0.067 108.986 108.800 0.197 0.000 2.350 7 G HA2 0.071 4.031 3.960 -0.000 0.000 0.282 7 G HA3 0.071 4.031 3.960 -0.000 0.000 0.282 7 G C -1.737 173.341 174.900 0.297 0.000 1.314 7 G CA -0.980 44.247 45.100 0.213 0.000 0.915 7 G HN 0.384 nan 8.290 nan 0.000 0.499 8 V N 2.087 122.136 119.914 0.224 0.000 2.328 8 V HA 0.644 4.764 4.120 -0.000 0.000 0.278 8 V C -0.003 176.214 176.094 0.205 0.000 1.021 8 V CA -0.369 62.062 62.300 0.218 0.000 0.838 8 V CB 1.065 32.919 31.823 0.051 0.000 0.999 8 V HN 0.622 nan 8.190 nan 0.000 0.447 9 M N 4.195 123.940 119.600 0.241 0.000 2.253 9 M HA 0.653 5.133 4.480 -0.000 0.000 0.314 9 M C -0.065 176.279 176.300 0.073 0.000 1.019 9 M CA -0.552 54.816 55.300 0.113 0.000 0.932 9 M CB 1.758 34.341 32.600 -0.028 0.000 1.606 9 M HN 0.547 nan 8.290 nan 0.000 0.430 10 A N 2.510 125.383 122.820 0.088 0.000 2.401 10 A HA 0.693 5.013 4.320 -0.000 0.000 0.259 10 A C 0.390 177.901 177.584 -0.121 0.000 1.103 10 A CA -0.457 51.554 52.037 -0.042 0.000 0.789 10 A CB 0.251 19.285 19.000 0.055 0.000 1.035 10 A HN 0.958 nan 8.150 nan 0.000 0.491 11 A N 2.622 125.295 122.820 -0.246 0.000 2.376 11 A HA 0.486 4.805 4.320 -0.000 0.000 0.298 11 A C -0.003 177.517 177.584 -0.107 0.000 1.271 11 A CA -0.325 51.634 52.037 -0.130 0.000 0.926 11 A CB -0.454 18.421 19.000 -0.209 0.000 1.141 11 A HN 1.068 nan 8.150 nan 0.000 0.539 12 L N 3.394 124.579 121.223 -0.063 0.000 2.416 12 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 12 L C -0.053 176.724 176.870 -0.154 0.000 1.161 12 L CA 0.325 55.117 54.840 -0.081 0.000 0.845 12 L CB 0.405 42.435 42.059 -0.048 0.000 1.119 12 L HN 0.628 nan 8.230 nan 0.000 0.464 13 L N 3.630 124.754 121.223 -0.165 0.000 2.439 13 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 13 L C 0.307 177.018 176.870 -0.265 0.000 1.153 13 L CA -0.303 54.388 54.840 -0.247 0.000 0.808 13 L CB 0.885 42.822 42.059 -0.202 0.000 1.126 13 L HN 0.563 nan 8.230 nan 0.000 0.460 14 T N 2.263 116.589 114.554 -0.379 0.000 2.801 14 T HA 0.346 4.696 4.350 -0.000 0.000 0.306 14 T C -2.469 171.740 174.700 -0.817 0.000 1.020 14 T CA -1.220 60.566 62.100 -0.523 0.000 0.948 14 T CB 1.148 69.671 68.868 -0.577 0.000 0.962 14 T HN 0.238 nan 8.240 nan 0.000 0.465 15 P HA 0.414 nan 4.420 nan 0.000 0.276 15 P C -0.885 176.091 177.300 -0.540 0.000 1.230 15 P CA -0.364 62.463 63.100 -0.456 0.000 0.776 15 P CB 0.411 31.979 31.700 -0.221 0.000 0.888 16 F N 1.006 120.937 119.950 -0.032 0.000 2.579 16 F HA 0.356 4.882 4.527 -0.000 0.000 0.324 16 F C 0.883 176.668 175.800 -0.025 0.000 1.058 16 F CA -0.700 57.287 58.000 -0.022 0.000 0.944 16 F CB 0.830 39.823 39.000 -0.013 0.000 1.245 16 F HN 0.274 nan 8.300 nan 0.000 0.477 17 D N -0.363 120.160 120.400 0.206 0.000 2.511 17 D HA 0.118 4.757 4.640 -0.000 0.000 0.276 17 D C 0.740 177.087 176.300 0.080 0.000 1.220 17 D CA -0.300 53.759 54.000 0.098 0.000 1.077 17 D CB 0.341 41.181 40.800 0.067 0.000 1.126 17 D HN 0.327 nan 8.370 nan 0.000 0.583 18 Q N -1.276 118.547 119.800 0.038 0.000 2.291 18 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 18 Q C 1.189 177.198 176.000 0.014 0.000 0.976 18 Q CA 1.122 56.938 55.803 0.020 0.000 0.875 18 Q CB -0.061 28.683 28.738 0.009 0.000 0.927 18 Q HN 0.508 nan 8.270 nan 0.000 0.450 19 Q N -0.063 119.746 119.800 0.015 0.000 2.320 19 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 19 Q C 0.078 176.060 176.000 -0.029 0.000 0.910 19 Q CA 0.029 55.830 55.803 -0.003 0.000 0.946 19 Q CB 0.425 29.165 28.738 0.003 0.000 1.062 19 Q HN 0.366 nan 8.270 nan 0.000 0.503 20 Q N -1.518 118.267 119.800 -0.026 0.000 2.489 20 Q HA -0.194 4.146 4.340 -0.000 0.000 0.259 20 Q C -0.240 175.660 176.000 -0.168 0.000 0.934 20 Q CA 0.806 56.515 55.803 -0.157 0.000 1.131 20 Q CB -2.009 26.572 28.738 -0.261 0.000 1.472 20 Q HN 0.400 nan 8.270 nan 0.000 0.560 21 A N 0.605 123.449 122.820 0.041 0.000 2.279 21 A HA 0.613 4.932 4.320 -0.000 0.000 0.303 21 A C 0.097 177.864 177.584 0.305 0.000 1.108 21 A CA -0.552 51.553 52.037 0.112 0.000 0.830 21 A CB 0.657 19.695 19.000 0.065 0.000 1.106 21 A HN 0.272 nan 8.150 nan 0.000 0.493 22 L N 0.965 122.367 121.223 0.300 0.000 2.578 22 L HA 0.084 4.424 4.340 -0.000 0.000 0.279 22 L C -0.066 176.863 176.870 0.099 0.000 1.227 22 L CA 0.587 55.556 54.840 0.215 0.000 0.900 22 L CB 0.172 42.297 42.059 0.109 0.000 1.144 22 L HN 0.658 nan 8.230 nan 0.000 0.496 23 D N 4.196 124.615 120.400 0.031 0.000 2.485 23 D HA 0.142 4.782 4.640 -0.000 0.000 0.221 23 D C 0.753 177.037 176.300 -0.027 0.000 1.112 23 D CA -0.200 53.803 54.000 0.006 0.000 0.911 23 D CB 0.681 41.478 40.800 -0.005 0.000 1.019 23 D HN 0.617 nan 8.370 nan 0.000 0.516 24 K N 1.954 122.346 120.400 -0.014 0.000 2.063 24 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 24 K C 1.844 178.427 176.600 -0.028 0.000 1.048 24 K CA 1.405 57.678 56.287 -0.024 0.000 0.928 24 K CB 0.032 32.522 32.500 -0.016 0.000 0.713 24 K HN 0.411 nan 8.250 nan 0.000 0.442 25 A N 1.038 123.846 122.820 -0.020 0.000 1.933 25 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 25 A C 2.211 179.779 177.584 -0.026 0.000 1.175 25 A CA 1.783 53.809 52.037 -0.019 0.000 0.628 25 A CB -0.428 18.565 19.000 -0.012 0.000 0.814 25 A HN 0.168 nan 8.150 nan 0.000 0.444 26 S N -0.749 114.931 115.700 -0.035 0.000 2.387 26 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 26 S C 1.824 176.389 174.600 -0.058 0.000 1.026 26 S CA 1.124 59.296 58.200 -0.047 0.000 0.972 26 S CB -0.328 62.839 63.200 -0.055 0.000 0.814 26 S HN 0.511 nan 8.310 nan 0.000 0.477 27 L N 2.384 123.565 121.223 -0.069 0.000 2.017 27 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 27 L C 2.169 179.015 176.870 -0.039 0.000 1.073 27 L CA 1.759 56.555 54.840 -0.073 0.000 0.745 27 L CB -0.460 41.549 42.059 -0.084 0.000 0.894 27 L HN 0.121 nan 8.230 nan 0.000 0.432 28 R N -0.830 119.652 120.500 -0.031 0.000 2.081 28 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 28 R C 2.400 178.702 176.300 0.004 0.000 1.131 28 R CA 1.583 57.674 56.100 -0.016 0.000 0.960 28 R CB -0.426 29.864 30.300 -0.018 0.000 0.856 28 R HN 0.392 nan 8.270 nan 0.000 0.436 29 R N 0.418 120.919 120.500 0.000 0.000 2.081 29 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 29 R C 2.283 178.619 176.300 0.061 0.000 1.131 29 R CA 1.135 57.246 56.100 0.019 0.000 0.960 29 R CB -0.394 29.896 30.300 -0.018 0.000 0.856 29 R HN 0.113 nan 8.270 nan 0.000 0.436 30 L N 0.562 121.805 121.223 0.034 0.000 2.093 30 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 30 L C 2.030 178.975 176.870 0.124 0.000 1.085 30 L CA 1.446 56.338 54.840 0.086 0.000 0.755 30 L CB -0.240 41.829 42.059 0.017 0.000 0.904 30 L HN -0.102 nan 8.230 nan 0.000 0.435 31 V N -0.428 119.521 119.914 0.059 0.000 2.295 31 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 31 V C 2.663 178.797 176.094 0.066 0.000 1.049 31 V CA 1.718 64.045 62.300 0.045 0.000 1.024 31 V CB -0.669 31.158 31.823 0.007 0.000 0.648 31 V HN 0.502 nan 8.190 nan 0.000 0.447 32 Q N -1.066 118.778 119.800 0.074 0.000 2.124 32 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 32 Q C 2.073 178.151 176.000 0.130 0.000 0.977 32 Q CA 1.649 57.499 55.803 0.078 0.000 0.850 32 Q CB -0.636 28.143 28.738 0.068 0.000 0.901 32 Q HN 0.649 nan 8.270 nan 0.000 0.429 33 F N 2.359 122.320 119.950 0.018 0.000 2.102 33 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 33 F C 1.866 177.703 175.800 0.063 0.000 1.105 33 F CA 1.182 59.206 58.000 0.039 0.000 1.239 33 F CB -0.288 38.739 39.000 0.044 0.000 0.991 33 F HN 0.104 nan 8.300 nan 0.000 0.474 34 N N 0.772 119.509 118.700 0.062 0.000 2.084 34 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 34 N C 2.135 177.621 175.510 -0.039 0.000 1.030 34 N CA 1.941 54.982 53.050 -0.015 0.000 0.849 34 N CB -0.408 38.114 38.487 0.059 0.000 1.012 34 N HN 0.347 nan 8.380 nan 0.000 0.423 35 I N 1.491 122.055 120.570 -0.010 0.000 2.163 35 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 35 I C 2.685 178.778 176.117 -0.039 0.000 1.085 35 I CA 1.168 62.459 61.300 -0.014 0.000 1.347 35 I CB -0.313 37.685 38.000 -0.004 0.000 1.044 35 I HN 0.228 nan 8.210 nan 0.000 0.408 36 Q N 0.783 120.544 119.800 -0.064 0.000 2.234 36 Q HA -0.259 4.080 4.340 -0.000 0.000 0.206 36 Q C 2.052 177.972 176.000 -0.133 0.000 0.980 36 Q CA 1.428 57.176 55.803 -0.091 0.000 0.869 36 Q CB 0.008 28.694 28.738 -0.086 0.000 0.912 36 Q HN 0.566 nan 8.270 nan 0.000 0.436 37 Q N -1.136 118.564 119.800 -0.166 0.000 2.436 37 Q HA 0.018 4.358 4.340 -0.000 0.000 0.209 37 Q C 0.694 176.703 176.000 0.015 0.000 0.965 37 Q CA 0.558 56.319 55.803 -0.071 0.000 0.910 37 Q CB 0.390 29.126 28.738 -0.004 0.000 0.980 37 Q HN 0.638 nan 8.270 nan 0.000 0.491 38 G N 1.389 110.184 108.800 -0.008 0.000 2.132 38 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.228 38 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.228 38 G C -0.064 174.853 174.900 0.029 0.000 1.000 38 G CA -0.195 44.913 45.100 0.014 0.000 0.693 38 G HN 0.282 nan 8.290 nan 0.000 0.515 39 I N 0.830 121.415 120.570 0.025 0.000 2.754 39 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 39 I C 1.185 177.329 176.117 0.044 0.000 1.166 39 I CA -0.175 61.149 61.300 0.040 0.000 1.417 39 I CB 0.671 38.700 38.000 0.047 0.000 1.382 39 I HN 0.141 nan 8.210 nan 0.000 0.588 40 D N 4.514 124.952 120.400 0.063 0.000 2.289 40 D HA 0.192 4.832 4.640 -0.000 0.000 0.207 40 D C 0.558 176.896 176.300 0.064 0.000 0.966 40 D CA 0.930 54.970 54.000 0.067 0.000 0.868 40 D CB 0.310 41.166 40.800 0.094 0.000 0.943 40 D HN 0.664 nan 8.370 nan 0.000 0.514 41 G N -0.626 108.213 108.800 0.065 0.000 2.441 41 G HA2 0.508 4.468 3.960 -0.000 0.000 0.294 41 G HA3 0.508 4.468 3.960 -0.000 0.000 0.294 41 G C -1.966 172.965 174.900 0.052 0.000 1.393 41 G CA -0.803 44.329 45.100 0.053 0.000 0.796 41 G HN 0.022 nan 8.290 nan 0.000 0.494 42 L N -0.103 121.150 121.223 0.050 0.000 2.381 42 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 42 L C -1.436 175.496 176.870 0.104 0.000 0.997 42 L CA -1.008 53.867 54.840 0.058 0.000 0.818 42 L CB 2.661 44.745 42.059 0.040 0.000 1.310 42 L HN 0.646 nan 8.230 nan 0.000 0.416 43 Y N 2.810 123.063 120.300 -0.077 0.000 2.356 43 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 43 Y C -0.880 174.984 175.900 -0.060 0.000 0.958 43 Y CA -0.630 57.412 58.100 -0.097 0.000 1.196 43 Y CB 1.308 39.625 38.460 -0.238 0.000 1.137 43 Y HN 0.209 nan 8.280 nan 0.000 0.485 44 V N 5.325 125.112 119.914 -0.212 0.000 2.555 44 V HA 0.609 4.729 4.120 -0.000 0.000 0.302 44 V C 0.606 176.562 176.094 -0.230 0.000 1.038 44 V CA -0.250 61.971 62.300 -0.132 0.000 0.887 44 V CB 1.222 33.069 31.823 0.041 0.000 0.991 44 V HN 1.033 nan 8.190 nan 0.000 0.434 45 G N 3.132 111.836 108.800 -0.160 0.000 2.136 45 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.242 45 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.242 45 G C 0.447 175.320 174.900 -0.046 0.000 0.989 45 G CA 0.158 45.179 45.100 -0.132 0.000 0.682 45 G HN 1.331 nan 8.290 nan 0.000 0.522 46 G N -0.597 108.137 108.800 -0.110 0.000 2.543 46 G HA2 0.580 4.540 3.960 -0.000 0.000 0.267 46 G HA3 0.580 4.540 3.960 -0.000 0.000 0.267 46 G C 1.314 176.167 174.900 -0.078 0.000 1.406 46 G CA 0.937 45.965 45.100 -0.119 0.000 1.048 46 G HN 0.634 nan 8.290 nan 0.000 0.548 47 S N -0.637 115.129 115.700 0.109 0.000 2.365 47 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 47 S C 2.460 177.038 174.600 -0.035 0.000 1.039 47 S CA 2.075 60.412 58.200 0.229 0.000 1.033 47 S CB -0.541 62.878 63.200 0.365 0.000 0.887 47 S HN 0.594 nan 8.310 nan 0.000 0.447 48 T N 1.198 115.621 114.554 -0.219 0.000 2.915 48 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 48 T C 1.747 176.029 174.700 -0.696 0.000 1.071 48 T CA 1.173 62.809 62.100 -0.773 0.000 1.132 48 T CB -0.442 68.202 68.868 -0.374 0.000 0.878 48 T HN 0.555 nan 8.240 nan 0.000 0.479 49 G N 0.452 109.040 108.800 -0.354 0.000 3.026 49 G HA2 0.137 4.097 3.960 -0.000 0.000 0.208 49 G HA3 0.137 4.097 3.960 -0.000 0.000 0.208 49 G C 0.191 174.977 174.900 -0.190 0.000 1.169 49 G CA -0.186 44.750 45.100 -0.273 0.000 0.788 49 G HN 0.567 nan 8.290 nan 0.000 0.533 50 E N -1.625 118.470 120.200 -0.176 0.000 2.637 50 E HA -0.293 4.057 4.350 -0.000 0.000 0.265 50 E C 1.709 178.346 176.600 0.062 0.000 1.073 50 E CA 0.086 56.533 56.400 0.079 0.000 0.778 50 E CB -1.400 28.456 29.700 0.259 0.000 1.362 50 E HN 0.512 nan 8.360 nan 0.000 0.413 51 A N -0.269 122.465 122.820 -0.142 0.000 1.978 51 A HA -0.132 4.187 4.320 -0.000 0.000 0.220 51 A C 1.439 178.849 177.584 -0.289 0.000 1.170 51 A CA 1.412 53.278 52.037 -0.284 0.000 0.636 51 A CB -0.345 18.347 19.000 -0.513 0.000 0.810 51 A HN 0.311 nan 8.150 nan 0.000 0.448 52 F N -0.658 119.413 119.950 0.202 0.000 2.811 52 F HA 0.113 4.640 4.527 -0.000 0.000 0.301 52 F C 1.491 177.386 175.800 0.159 0.000 1.151 52 F CA 0.672 58.795 58.000 0.205 0.000 1.412 52 F CB 0.134 39.271 39.000 0.229 0.000 1.113 52 F HN 0.138 nan 8.300 nan 0.000 0.579 53 V N -3.001 117.052 119.914 0.232 0.000 3.085 53 V HA 0.360 4.479 4.120 -0.000 0.000 0.345 53 V C -0.028 176.127 176.094 0.101 0.000 1.397 53 V CA -0.289 62.109 62.300 0.162 0.000 1.165 53 V CB -0.701 31.225 31.823 0.170 0.000 1.153 53 V HN 0.118 nan 8.190 nan 0.000 0.495 54 Q N 1.189 121.046 119.800 0.095 0.000 2.399 54 Q HA 0.653 4.993 4.340 -0.000 0.000 0.276 54 Q C 0.009 176.040 176.000 0.052 0.000 1.098 54 Q CA -0.328 55.516 55.803 0.069 0.000 0.827 54 Q CB 2.535 31.319 28.738 0.076 0.000 1.386 54 Q HN 0.641 nan 8.270 nan 0.000 0.443 55 S N 0.222 115.946 115.700 0.039 0.000 2.645 55 S HA 0.176 4.646 4.470 -0.000 0.000 0.266 55 S C 0.883 175.495 174.600 0.021 0.000 1.258 55 S CA -0.565 57.653 58.200 0.031 0.000 0.990 55 S CB 0.607 63.820 63.200 0.023 0.000 0.967 55 S HN 0.619 nan 8.310 nan 0.000 0.556 56 L N 1.788 123.020 121.223 0.015 0.000 2.042 56 L HA -0.107 4.232 4.340 -0.000 0.000 0.210 56 L C 2.896 179.767 176.870 0.001 0.000 1.076 56 L CA 2.476 57.315 54.840 -0.001 0.000 0.749 56 L CB -1.131 40.924 42.059 -0.007 0.000 0.893 56 L HN 0.994 nan 8.230 nan 0.000 0.432 57 S N -1.791 113.915 115.700 0.011 0.000 2.402 57 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 57 S C 1.805 176.421 174.600 0.027 0.000 1.021 57 S CA 1.096 59.308 58.200 0.019 0.000 0.974 57 S CB -0.574 62.638 63.200 0.020 0.000 0.800 57 S HN 0.541 nan 8.310 nan 0.000 0.484 58 E N 1.358 121.575 120.200 0.029 0.000 2.077 58 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 58 E C 2.472 179.089 176.600 0.029 0.000 0.989 58 E CA 0.906 57.331 56.400 0.041 0.000 0.800 58 E CB -0.126 29.610 29.700 0.062 0.000 0.746 58 E HN 0.513 nan 8.360 nan 0.000 0.452 59 R N 0.704 121.209 120.500 0.009 0.000 2.081 59 R HA -0.145 4.194 4.340 -0.000 0.000 0.235 59 R C 2.373 178.664 176.300 -0.016 0.000 1.131 59 R CA 1.219 57.305 56.100 -0.023 0.000 0.960 59 R CB -0.155 30.112 30.300 -0.054 0.000 0.856 59 R HN 0.211 nan 8.270 nan 0.000 0.436 60 E N 0.921 121.128 120.200 0.012 0.000 2.077 60 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 60 E C 2.064 178.723 176.600 0.099 0.000 0.989 60 E CA 1.280 57.726 56.400 0.077 0.000 0.800 60 E CB 0.081 29.833 29.700 0.086 0.000 0.746 60 E HN 0.318 nan 8.360 nan 0.000 0.452 61 Q N 0.214 120.043 119.800 0.048 0.000 2.096 61 Q HA -0.165 4.174 4.340 -0.000 0.000 0.204 61 Q C 2.171 178.158 176.000 -0.022 0.000 0.982 61 Q CA 1.785 57.595 55.803 0.012 0.000 0.850 61 Q CB 0.093 28.841 28.738 0.017 0.000 0.901 61 Q HN 0.202 nan 8.270 nan 0.000 0.422 62 V N 0.984 120.891 119.914 -0.011 0.000 2.358 62 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 62 V C 2.327 178.423 176.094 0.003 0.000 1.047 62 V CA 1.506 63.792 62.300 -0.023 0.000 1.035 62 V CB -0.485 31.316 31.823 -0.036 0.000 0.658 62 V HN 0.411 nan 8.190 nan 0.000 0.452 63 L N -0.150 121.088 121.223 0.025 0.000 2.042 63 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 63 L C 2.587 179.519 176.870 0.103 0.000 1.076 63 L CA 2.128 57.050 54.840 0.137 0.000 0.749 63 L CB -0.587 41.487 42.059 0.025 0.000 0.893 63 L HN 0.449 nan 8.230 nan 0.000 0.432 64 E N 0.823 120.872 120.200 -0.252 0.000 2.072 64 E HA -0.216 4.133 4.350 -0.000 0.000 0.191 64 E C 2.310 178.708 176.600 -0.336 0.000 0.985 64 E CA 1.159 57.108 56.400 -0.752 0.000 0.801 64 E CB 0.002 29.216 29.700 -0.810 0.000 0.750 64 E HN 0.462 nan 8.360 nan 0.000 0.452 65 I N 0.405 120.871 120.570 -0.174 0.000 2.252 65 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 65 I C 2.322 178.390 176.117 -0.082 0.000 1.102 65 I CA 0.526 61.759 61.300 -0.112 0.000 1.385 65 I CB -0.028 37.928 38.000 -0.073 0.000 1.064 65 I HN 0.064 nan 8.210 nan 0.000 0.414 66 V N 1.023 120.915 119.914 -0.038 0.000 2.427 66 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 66 V C 2.700 178.728 176.094 -0.111 0.000 1.051 66 V CA 1.892 64.173 62.300 -0.031 0.000 1.048 66 V CB -0.944 30.909 31.823 0.050 0.000 0.666 66 V HN 0.481 nan 8.190 nan 0.000 0.456 67 A N -0.312 122.420 122.820 -0.146 0.000 1.902 67 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 67 A C 2.159 179.646 177.584 -0.162 0.000 1.181 67 A CA 1.841 53.722 52.037 -0.259 0.000 0.623 67 A CB -0.474 18.397 19.000 -0.214 0.000 0.818 67 A HN 0.607 nan 8.150 nan 0.000 0.443 68 E N -0.391 119.729 120.200 -0.134 0.000 2.085 68 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 68 E C 1.941 178.494 176.600 -0.078 0.000 0.994 68 E CA 1.350 57.691 56.400 -0.098 0.000 0.801 68 E CB -0.084 29.561 29.700 -0.092 0.000 0.743 68 E HN 0.554 nan 8.360 nan 0.000 0.453 69 E N -0.569 119.585 120.200 -0.077 0.000 2.158 69 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 69 E C 1.385 177.949 176.600 -0.060 0.000 0.982 69 E CA 0.957 57.323 56.400 -0.057 0.000 0.823 69 E CB 0.328 30.002 29.700 -0.044 0.000 0.766 69 E HN 0.228 nan 8.360 nan 0.000 0.468 70 A N 0.555 123.322 122.820 -0.089 0.000 2.456 70 A HA 0.092 4.412 4.320 -0.000 0.000 0.237 70 A C 0.980 178.496 177.584 -0.114 0.000 1.217 70 A CA -0.338 51.645 52.037 -0.090 0.000 0.962 70 A CB 0.226 19.174 19.000 -0.087 0.000 1.079 70 A HN -0.022 nan 8.150 nan 0.000 0.536 71 K N 0.548 120.860 120.400 -0.148 0.000 2.484 71 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 71 K C 1.169 177.718 176.600 -0.086 0.000 1.013 71 K CA 1.128 57.326 56.287 -0.149 0.000 1.029 71 K CB -0.111 32.299 32.500 -0.151 0.000 0.902 71 K HN 0.893 nan 8.250 nan 0.000 0.481 72 G N 3.557 112.314 108.800 -0.071 0.000 2.179 72 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.260 72 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.260 72 G C 0.650 175.531 174.900 -0.033 0.000 0.977 72 G CA 0.731 45.806 45.100 -0.042 0.000 0.641 72 G HN 0.723 nan 8.290 nan 0.000 0.533 73 K N -0.493 119.883 120.400 -0.040 0.000 2.306 73 K HA 0.485 4.805 4.320 -0.000 0.000 0.200 73 K C 1.224 177.813 176.600 -0.019 0.000 1.083 73 K CA 1.172 57.443 56.287 -0.027 0.000 0.959 73 K CB 0.516 32.998 32.500 -0.029 0.000 0.994 73 K HN 0.703 nan 8.250 nan 0.000 0.492 74 I N -1.958 118.595 120.570 -0.028 0.000 3.191 74 I HA 0.425 4.595 4.170 -0.000 0.000 0.313 74 I C -1.191 174.914 176.117 -0.021 0.000 1.193 74 I CA -1.489 59.804 61.300 -0.012 0.000 0.968 74 I CB 1.562 39.560 38.000 -0.004 0.000 1.262 74 I HN -0.342 nan 8.210 nan 0.000 0.456 75 K N 2.556 122.961 120.400 0.008 0.000 2.237 75 K HA 0.564 4.884 4.320 -0.000 0.000 0.270 75 K C -0.946 175.656 176.600 0.002 0.000 1.015 75 K CA -0.181 56.116 56.287 0.017 0.000 0.949 75 K CB 1.008 33.547 32.500 0.065 0.000 0.976 75 K HN 0.554 nan 8.250 nan 0.000 0.472 76 L N 4.215 125.429 121.223 -0.015 0.000 2.372 76 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 76 L C -0.336 176.665 176.870 0.218 0.000 0.988 76 L CA -0.570 54.262 54.840 -0.013 0.000 0.833 76 L CB 1.247 43.046 42.059 -0.434 0.000 1.236 76 L HN 0.401 nan 8.230 nan 0.000 0.410 77 I N 2.860 123.586 120.570 0.259 0.000 2.378 77 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 77 I C 0.275 176.439 176.117 0.079 0.000 0.992 77 I CA -0.482 60.949 61.300 0.218 0.000 1.154 77 I CB 2.034 40.139 38.000 0.175 0.000 1.315 77 I HN 0.611 nan 8.210 nan 0.000 0.448 78 A N 5.944 128.720 122.820 -0.074 0.000 2.260 78 A HA 0.255 4.574 4.320 -0.000 0.000 0.312 78 A C -0.323 177.025 177.584 -0.393 0.000 1.321 78 A CA -0.378 51.382 52.037 -0.461 0.000 0.928 78 A CB -0.024 18.426 19.000 -0.916 0.000 1.158 78 A HN 0.800 nan 8.150 nan 0.000 0.542 79 H N 3.659 122.399 119.070 -0.549 0.000 2.864 79 H HA 0.276 4.832 4.556 -0.000 0.000 0.281 79 H C 0.508 175.703 175.328 -0.223 0.000 1.093 79 H CA 0.641 56.447 56.048 -0.403 0.000 1.453 79 H CB 1.280 30.748 29.762 -0.491 0.000 1.462 79 H HN 0.545 nan 8.280 nan 0.000 0.480 80 V N 2.606 122.118 119.914 -0.670 0.000 3.578 80 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 80 V C 1.059 176.904 176.094 -0.416 0.000 1.376 80 V CA 0.162 62.192 62.300 -0.451 0.000 1.083 80 V CB 0.031 31.676 31.823 -0.298 0.000 0.911 80 V HN 0.675 nan 8.190 nan 0.000 0.433 81 G N -0.112 108.262 108.800 -0.710 0.000 2.398 81 G HA2 0.426 4.386 3.960 -0.000 0.000 0.246 81 G HA3 0.426 4.386 3.960 -0.000 0.000 0.246 81 G C -0.352 174.696 174.900 0.248 0.000 1.289 81 G CA 0.365 45.403 45.100 -0.103 0.000 0.869 81 G HN 0.532 nan 8.290 nan 0.000 0.543 82 C N 0.914 120.352 119.300 0.229 0.000 3.213 82 C HA 0.383 4.843 4.460 -0.000 0.000 0.319 82 C C 1.741 176.763 174.990 0.053 0.000 1.386 82 C CA -0.555 58.603 59.018 0.234 0.000 1.494 82 C CB 1.510 29.318 27.740 0.113 0.000 1.905 82 C HN 0.552 nan 8.230 nan 0.000 0.456 83 V N 1.195 121.010 119.914 -0.166 0.000 2.307 83 V HA -0.097 4.022 4.120 -0.000 0.000 0.245 83 V C 1.418 177.447 176.094 -0.107 0.000 1.045 83 V CA 2.083 64.210 62.300 -0.289 0.000 1.024 83 V CB -0.447 31.174 31.823 -0.336 0.000 0.651 83 V HN 0.900 nan 8.190 nan 0.000 0.449 84 S N -0.150 115.537 115.700 -0.022 0.000 2.533 84 S HA -0.007 4.463 4.470 -0.000 0.000 0.282 84 S C 1.380 176.005 174.600 0.042 0.000 1.304 84 S CA 0.293 58.492 58.200 -0.002 0.000 1.063 84 S CB 1.110 64.309 63.200 -0.000 0.000 0.881 84 S HN 0.511 nan 8.310 nan 0.000 0.493 85 T N 5.436 120.006 114.554 0.027 0.000 2.777 85 T HA -0.057 4.292 4.350 -0.000 0.000 0.266 85 T C 2.142 176.768 174.700 -0.124 0.000 1.040 85 T CA 1.441 63.501 62.100 -0.067 0.000 1.141 85 T CB -0.590 68.239 68.868 -0.065 0.000 0.868 85 T HN 0.804 nan 8.240 nan 0.000 0.444 86 A N 1.656 124.428 122.820 -0.080 0.000 1.933 86 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 86 A C 2.205 179.744 177.584 -0.075 0.000 1.175 86 A CA 1.592 53.582 52.037 -0.078 0.000 0.628 86 A CB -0.517 18.448 19.000 -0.057 0.000 0.814 86 A HN 0.568 nan 8.150 nan 0.000 0.444 87 E N -0.110 120.057 120.200 -0.055 0.000 2.106 87 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 87 E C 2.270 178.825 176.600 -0.074 0.000 0.984 87 E CA 1.231 57.602 56.400 -0.048 0.000 0.806 87 E CB -0.135 29.555 29.700 -0.016 0.000 0.750 87 E HN 0.598 nan 8.360 nan 0.000 0.458 88 S N 1.137 116.781 115.700 -0.092 0.000 2.382 88 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 88 S C 1.910 176.407 174.600 -0.172 0.000 1.027 88 S CA 0.971 59.084 58.200 -0.145 0.000 0.991 88 S CB -0.155 62.919 63.200 -0.211 0.000 0.823 88 S HN 0.271 nan 8.310 nan 0.000 0.469 89 Q N 0.837 120.537 119.800 -0.167 0.000 2.119 89 Q HA -0.130 4.209 4.340 -0.000 0.000 0.201 89 Q C 2.389 178.314 176.000 -0.126 0.000 0.972 89 Q CA 1.119 56.833 55.803 -0.148 0.000 0.847 89 Q CB -0.184 28.474 28.738 -0.134 0.000 0.903 89 Q HN 0.632 nan 8.270 nan 0.000 0.433 90 Q N 0.317 120.051 119.800 -0.110 0.000 2.050 90 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 90 Q C 2.150 178.075 176.000 -0.124 0.000 0.980 90 Q CA 1.054 56.795 55.803 -0.103 0.000 0.840 90 Q CB -0.090 28.601 28.738 -0.079 0.000 0.898 90 Q HN 0.377 nan 8.270 nan 0.000 0.424 91 L N 0.140 121.284 121.223 -0.132 0.000 2.131 91 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 91 L C 2.478 179.231 176.870 -0.195 0.000 1.092 91 L CA 0.775 55.518 54.840 -0.161 0.000 0.759 91 L CB -0.540 41.416 42.059 -0.171 0.000 0.903 91 L HN 0.228 nan 8.230 nan 0.000 0.435 92 A N 0.086 122.799 122.820 -0.178 0.000 1.902 92 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 92 A C 2.536 180.030 177.584 -0.151 0.000 1.181 92 A CA 1.682 53.620 52.037 -0.164 0.000 0.623 92 A CB -0.639 18.278 19.000 -0.139 0.000 0.818 92 A HN 0.393 nan 8.150 nan 0.000 0.443 93 A N -0.598 122.135 122.820 -0.145 0.000 1.933 93 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 93 A C 2.428 179.889 177.584 -0.205 0.000 1.175 93 A CA 2.016 53.967 52.037 -0.143 0.000 0.628 93 A CB -0.794 18.132 19.000 -0.124 0.000 0.814 93 A HN 0.447 nan 8.150 nan 0.000 0.444 94 S N -0.083 115.463 115.700 -0.257 0.000 2.368 94 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 94 S C 2.313 176.628 174.600 -0.474 0.000 1.030 94 S CA 1.131 59.062 58.200 -0.448 0.000 0.999 94 S CB -0.460 62.531 63.200 -0.348 0.000 0.844 94 S HN 0.798 nan 8.310 nan 0.000 0.459 95 A N 1.769 124.424 122.820 -0.275 0.000 1.902 95 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 95 A C 2.005 179.609 177.584 0.035 0.000 1.181 95 A CA 2.075 54.002 52.037 -0.183 0.000 0.623 95 A CB -0.546 18.252 19.000 -0.337 0.000 0.818 95 A HN 0.383 nan 8.150 nan 0.000 0.443 96 K N 0.097 120.467 120.400 -0.050 0.000 2.026 96 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 96 K C 2.132 178.726 176.600 -0.010 0.000 1.048 96 K CA 1.928 58.212 56.287 -0.005 0.000 0.929 96 K CB -0.318 32.158 32.500 -0.040 0.000 0.713 96 K HN 0.300 nan 8.250 nan 0.000 0.439 97 R N -0.670 119.756 120.500 -0.125 0.000 2.105 97 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 97 R C 1.616 177.925 176.300 0.016 0.000 1.135 97 R CA 1.654 57.677 56.100 -0.129 0.000 0.967 97 R CB -0.677 29.445 30.300 -0.296 0.000 0.861 97 R HN 0.332 nan 8.270 nan 0.000 0.442 98 Y N -0.675 119.695 120.300 0.116 0.000 2.546 98 Y HA 0.293 4.843 4.550 -0.000 0.000 0.287 98 Y C 1.480 177.454 175.900 0.122 0.000 1.158 98 Y CA 0.324 58.515 58.100 0.153 0.000 1.307 98 Y CB -0.171 38.456 38.460 0.279 0.000 1.036 98 Y HN 0.350 nan 8.280 nan 0.000 0.532 99 G N -0.787 108.170 108.800 0.261 0.000 2.142 99 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.225 99 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.225 99 G C -0.035 174.908 174.900 0.071 0.000 1.015 99 G CA -0.491 44.685 45.100 0.126 0.000 0.716 99 G HN 0.138 nan 8.290 nan 0.000 0.508 100 F N 0.670 120.653 119.950 0.056 0.000 2.485 100 F HA 0.308 4.835 4.527 -0.000 0.000 0.327 100 F C 1.681 177.498 175.800 0.027 0.000 1.203 100 F CA 0.347 58.368 58.000 0.036 0.000 1.295 100 F CB 0.538 39.554 39.000 0.025 0.000 1.191 100 F HN 0.044 nan 8.300 nan 0.000 0.588 101 D N 0.563 121.055 120.400 0.154 0.000 2.305 101 D HA 0.240 4.880 4.640 -0.000 0.000 0.206 101 D C 0.237 176.618 176.300 0.135 0.000 0.974 101 D CA 0.763 54.829 54.000 0.111 0.000 0.871 101 D CB 0.395 41.241 40.800 0.076 0.000 0.947 101 D HN 0.394 nan 8.370 nan 0.000 0.516 102 A N 0.186 123.113 122.820 0.179 0.000 2.601 102 A HA 0.524 4.844 4.320 -0.000 0.000 0.291 102 A C -0.939 176.712 177.584 0.112 0.000 1.075 102 A CA -0.704 51.417 52.037 0.140 0.000 0.671 102 A CB 1.248 20.340 19.000 0.153 0.000 1.277 102 A HN -0.047 nan 8.150 nan 0.000 0.417 103 V N -1.657 118.297 119.914 0.067 0.000 3.019 103 V HA 1.000 5.119 4.120 -0.000 0.000 0.317 103 V C -0.053 176.081 176.094 0.066 0.000 1.094 103 V CA -0.188 62.112 62.300 0.000 0.000 1.000 103 V CB 1.534 33.333 31.823 -0.040 0.000 1.060 103 V HN 1.754 nan 8.190 nan 0.000 0.443 104 S N 0.619 116.344 115.700 0.043 0.000 2.556 104 S HA 0.899 5.369 4.470 -0.000 0.000 0.271 104 S C -0.911 173.823 174.600 0.223 0.000 1.135 104 S CA 0.059 58.394 58.200 0.225 0.000 0.858 104 S CB 1.707 65.111 63.200 0.340 0.000 1.114 104 S HN 2.296 nan 8.310 nan 0.000 0.468 105 A N 2.386 125.490 122.820 0.474 0.000 2.437 105 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 105 A C -0.496 177.533 177.584 0.742 0.000 1.038 105 A CA -0.513 51.790 52.037 0.442 0.000 0.708 105 A CB 1.233 20.313 19.000 0.134 0.000 1.251 105 A HN 1.185 nan 8.150 nan 0.000 0.409 106 V N 2.873 123.344 119.914 0.928 0.000 2.872 106 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 106 V C 1.090 177.437 176.094 0.422 0.000 1.072 106 V CA 0.839 63.469 62.300 0.550 0.000 1.148 106 V CB 1.131 33.199 31.823 0.407 0.000 0.954 106 V HN 1.362 nan 8.190 nan 0.000 0.490 107 T N 6.526 121.283 114.554 0.337 0.000 2.871 107 T HA 0.189 4.539 4.350 -0.000 0.000 0.296 107 T C -2.396 172.484 174.700 0.299 0.000 0.998 107 T CA -0.959 61.324 62.100 0.305 0.000 1.162 107 T CB 0.477 69.437 68.868 0.154 0.000 0.947 107 T HN 0.705 nan 8.240 nan 0.000 0.536 108 P HA 0.197 nan 4.420 nan 0.000 0.266 108 P C -0.432 177.059 177.300 0.318 0.000 1.195 108 P CA -0.242 62.844 63.100 -0.024 0.000 0.768 108 P CB 0.172 31.541 31.700 -0.552 0.000 0.838 109 F N 0.902 120.978 119.950 0.210 0.000 2.746 109 F HA 0.570 5.097 4.527 -0.000 0.000 0.378 109 F C 1.426 177.317 175.800 0.153 0.000 1.165 109 F CA -1.266 56.819 58.000 0.142 0.000 1.089 109 F CB -0.071 38.925 39.000 -0.006 0.000 1.439 109 F HN 0.424 nan 8.300 nan 0.000 0.516 110 Y N -1.078 119.331 120.300 0.181 0.000 2.750 110 Y HA -0.374 4.176 4.550 -0.000 0.000 0.477 110 Y C -0.551 175.193 175.900 -0.261 0.000 1.138 110 Y CA 1.460 59.499 58.100 -0.102 0.000 2.829 110 Y CB -1.692 36.601 38.460 -0.278 0.000 1.073 110 Y HN 0.552 nan 8.280 nan 0.000 0.590 111 Y N 3.770 124.017 120.300 -0.088 0.000 2.309 111 Y HA 0.427 4.977 4.550 -0.000 0.000 0.327 111 Y C -1.949 173.504 175.900 -0.746 0.000 1.172 111 Y CA -2.267 55.560 58.100 -0.455 0.000 1.280 111 Y CB -0.002 38.068 38.460 -0.650 0.000 1.234 111 Y HN -0.029 nan 8.280 nan 0.000 0.512 112 P HA 0.177 nan 4.420 nan 0.000 0.281 112 P C -1.223 175.762 177.300 -0.526 0.000 1.252 112 P CA 0.046 62.967 63.100 -0.298 0.000 0.778 112 P CB 0.427 32.042 31.700 -0.141 0.000 0.895 113 F N 0.176 120.143 119.950 0.027 0.000 2.546 113 F HA 0.399 4.926 4.527 -0.000 0.000 0.320 113 F C 1.022 176.825 175.800 0.004 0.000 1.076 113 F CA -0.665 57.269 58.000 -0.110 0.000 0.928 113 F CB 1.248 39.973 39.000 -0.458 0.000 1.189 113 F HN 0.188 nan 8.300 nan 0.000 0.465 114 S N 1.506 117.329 115.700 0.206 0.000 2.600 114 S HA 0.090 4.560 4.470 -0.000 0.000 0.265 114 S C 0.864 175.662 174.600 0.329 0.000 1.325 114 S CA -0.371 57.962 58.200 0.223 0.000 1.002 114 S CB 0.314 63.603 63.200 0.149 0.000 0.921 114 S HN 0.599 nan 8.310 nan 0.000 0.554 115 F N 1.192 121.276 119.950 0.223 0.000 2.171 115 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 115 F C 2.420 178.342 175.800 0.204 0.000 1.090 115 F CA 1.905 60.060 58.000 0.259 0.000 1.293 115 F CB -0.616 38.479 39.000 0.158 0.000 1.013 115 F HN 0.956 nan 8.300 nan 0.000 0.486 116 E N 0.140 120.366 120.200 0.043 0.000 2.085 116 E HA -0.260 4.089 4.350 -0.000 0.000 0.194 116 E C 2.003 178.546 176.600 -0.095 0.000 0.994 116 E CA 1.765 58.122 56.400 -0.072 0.000 0.801 116 E CB -0.265 29.449 29.700 0.022 0.000 0.743 116 E HN 0.612 nan 8.360 nan 0.000 0.453 117 E N -0.799 119.370 120.200 -0.052 0.000 2.110 117 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 117 E C 1.991 178.466 176.600 -0.209 0.000 0.988 117 E CA 1.320 57.642 56.400 -0.130 0.000 0.804 117 E CB -0.125 29.509 29.700 -0.110 0.000 0.745 117 E HN 0.480 nan 8.360 nan 0.000 0.458 118 H N -0.627 118.389 119.070 -0.090 0.000 2.321 118 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 118 H C 2.265 177.599 175.328 0.011 0.000 1.087 118 H CA 1.531 57.547 56.048 -0.053 0.000 1.319 118 H CB -0.112 29.694 29.762 0.072 0.000 1.379 118 H HN 0.192 nan 8.280 nan 0.000 0.501 119 C N 0.549 119.794 119.300 -0.092 0.000 2.413 119 C HA -0.144 4.316 4.460 -0.000 0.000 0.276 119 C C 2.269 177.278 174.990 0.033 0.000 1.248 119 C CA 1.037 60.011 59.018 -0.073 0.000 1.742 119 C CB -0.462 27.108 27.740 -0.284 0.000 2.017 119 C HN 0.634 nan 8.230 nan 0.000 0.481 120 D N -0.815 119.570 120.400 -0.025 0.000 2.178 120 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 120 D C 1.748 178.040 176.300 -0.013 0.000 0.980 120 D CA 1.373 55.360 54.000 -0.023 0.000 0.842 120 D CB -0.587 40.183 40.800 -0.050 0.000 0.948 120 D HN 0.681 nan 8.370 nan 0.000 0.472 121 H N -0.653 118.325 119.070 -0.154 0.000 2.321 121 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 121 H C 1.712 176.914 175.328 -0.210 0.000 1.087 121 H CA 1.690 57.594 56.048 -0.240 0.000 1.319 121 H CB -0.271 29.270 29.762 -0.369 0.000 1.379 121 H HN 0.121 nan 8.280 nan 0.000 0.501 122 Y N 0.547 120.870 120.300 0.038 0.000 2.181 122 Y HA -0.153 4.396 4.550 -0.000 0.000 0.288 122 Y C 2.775 178.638 175.900 -0.061 0.000 1.146 122 Y CA 1.629 59.720 58.100 -0.015 0.000 1.164 122 Y CB -0.216 38.274 38.460 0.050 0.000 0.982 122 Y HN 0.153 nan 8.280 nan 0.000 0.515 123 R N -0.418 120.138 120.500 0.092 0.000 2.081 123 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 123 R C 2.497 178.780 176.300 -0.028 0.000 1.131 123 R CA 1.198 57.315 56.100 0.029 0.000 0.960 123 R CB -0.604 29.704 30.300 0.012 0.000 0.856 123 R HN 0.329 nan 8.270 nan 0.000 0.436 124 A N 1.074 123.846 122.820 -0.080 0.000 1.898 124 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 124 A C 2.134 179.635 177.584 -0.137 0.000 1.181 124 A CA 1.115 53.084 52.037 -0.113 0.000 0.620 124 A CB -0.401 18.511 19.000 -0.146 0.000 0.819 124 A HN 0.175 nan 8.150 nan 0.000 0.442 125 I N -0.415 120.037 120.570 -0.196 0.000 2.252 125 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 125 I C 2.236 178.301 176.117 -0.086 0.000 1.102 125 I CA 1.146 62.336 61.300 -0.182 0.000 1.385 125 I CB -0.323 37.523 38.000 -0.257 0.000 1.064 125 I HN 0.278 nan 8.210 nan 0.000 0.414 126 I N 0.757 121.307 120.570 -0.033 0.000 2.208 126 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 126 I C 2.326 178.431 176.117 -0.021 0.000 1.097 126 I CA 1.486 62.785 61.300 -0.003 0.000 1.363 126 I CB -0.403 37.614 38.000 0.029 0.000 1.051 126 I HN 0.303 nan 8.210 nan 0.000 0.413 127 D N 0.682 121.062 120.400 -0.033 0.000 2.092 127 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 127 D C 2.206 178.479 176.300 -0.045 0.000 0.994 127 D CA 1.758 55.736 54.000 -0.036 0.000 0.828 127 D CB -0.005 40.770 40.800 -0.042 0.000 0.963 127 D HN 0.131 nan 8.370 nan 0.000 0.450 128 S N -0.376 115.285 115.700 -0.065 0.000 2.442 128 S HA -0.027 4.443 4.470 -0.000 0.000 0.236 128 S C 1.939 176.498 174.600 -0.068 0.000 1.007 128 S CA 0.833 58.990 58.200 -0.072 0.000 0.965 128 S CB -0.221 62.922 63.200 -0.095 0.000 0.773 128 S HN 0.471 nan 8.310 nan 0.000 0.504 129 A N 1.046 123.831 122.820 -0.057 0.000 2.168 129 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 129 A C 0.868 178.437 177.584 -0.025 0.000 1.152 129 A CA 0.752 52.762 52.037 -0.044 0.000 0.716 129 A CB -0.424 18.559 19.000 -0.028 0.000 0.794 129 A HN 0.372 nan 8.150 nan 0.000 0.465 130 D N -2.805 117.580 120.400 -0.024 0.000 2.697 130 D HA -0.130 4.510 4.640 -0.000 0.000 0.235 130 D C 0.979 177.277 176.300 -0.004 0.000 1.167 130 D CA 1.927 55.917 54.000 -0.017 0.000 0.656 130 D CB -1.419 39.367 40.800 -0.024 0.000 1.025 130 D HN 1.261 nan 8.370 nan 0.000 0.419 131 G N -1.413 107.389 108.800 0.003 0.000 2.278 131 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.210 131 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.210 131 G C 0.457 175.371 174.900 0.023 0.000 1.000 131 G CA -0.035 45.073 45.100 0.012 0.000 0.635 131 G HN 0.506 nan 8.290 nan 0.000 0.495 132 L N 3.526 124.764 121.223 0.026 0.000 2.455 132 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 132 L C -1.246 175.652 176.870 0.046 0.000 1.174 132 L CA -1.397 53.469 54.840 0.044 0.000 0.869 132 L CB 0.349 42.438 42.059 0.050 0.000 1.130 132 L HN 0.126 nan 8.230 nan 0.000 0.474 133 P HA 0.080 nan 4.420 nan 0.000 0.272 133 P C -0.693 176.655 177.300 0.080 0.000 1.223 133 P CA -0.576 62.562 63.100 0.062 0.000 0.784 133 P CB 1.042 32.781 31.700 0.065 0.000 0.923 134 M N 3.162 122.811 119.600 0.082 0.000 2.264 134 M HA 0.294 4.773 4.480 -0.000 0.000 0.352 134 M C -1.369 175.010 176.300 0.131 0.000 1.173 134 M CA -0.497 54.872 55.300 0.115 0.000 1.075 134 M CB 0.922 33.597 32.600 0.126 0.000 1.621 134 M HN 0.011 nan 8.290 nan 0.000 0.457 135 V N 6.321 126.348 119.914 0.188 0.000 2.294 135 V HA 0.338 4.458 4.120 -0.000 0.000 0.272 135 V C -0.308 175.938 176.094 0.253 0.000 1.027 135 V CA -0.881 61.553 62.300 0.224 0.000 0.823 135 V CB 0.772 32.773 31.823 0.298 0.000 1.030 135 V HN 0.744 nan 8.190 nan 0.000 0.457 136 V N 5.361 125.360 119.914 0.143 0.000 2.655 136 V HA 0.087 4.207 4.120 -0.000 0.000 0.300 136 V C -0.294 175.978 176.094 0.297 0.000 1.044 136 V CA 0.007 62.373 62.300 0.109 0.000 1.095 136 V CB 0.710 32.425 31.823 -0.179 0.000 0.952 136 V HN 0.724 nan 8.190 nan 0.000 0.485 137 Y N 5.778 126.236 120.300 0.264 0.000 2.376 137 Y HA 0.356 4.906 4.550 -0.000 0.000 0.326 137 Y C -0.001 176.007 175.900 0.179 0.000 0.970 137 Y CA -1.815 56.420 58.100 0.224 0.000 1.248 137 Y CB 1.053 39.712 38.460 0.331 0.000 1.117 137 Y HN 0.747 nan 8.280 nan 0.000 0.476 138 N N 7.320 126.212 118.700 0.319 0.000 2.457 138 N HA 0.340 5.080 4.740 -0.000 0.000 0.250 138 N C -1.248 174.263 175.510 0.002 0.000 0.982 138 N CA -0.126 52.985 53.050 0.101 0.000 0.941 138 N CB 0.573 39.114 38.487 0.089 0.000 1.120 138 N HN 0.807 nan 8.380 nan 0.000 0.505 139 I N 6.530 127.008 120.570 -0.154 0.000 2.867 139 I HA 0.329 4.499 4.170 -0.000 0.000 0.282 139 I C -1.946 174.101 176.117 -0.116 0.000 1.437 139 I CA -2.110 59.076 61.300 -0.190 0.000 0.918 139 I CB 1.373 39.117 38.000 -0.426 0.000 1.612 139 I HN 0.431 nan 8.210 nan 0.000 0.592 140 P HA -0.196 nan 4.420 nan 0.000 0.218 140 P C 1.446 178.739 177.300 -0.012 0.000 1.148 140 P CA 1.689 64.780 63.100 -0.015 0.000 0.822 140 P CB 0.188 31.896 31.700 0.014 0.000 0.784 141 A N -0.155 122.680 122.820 0.024 0.000 1.940 141 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 141 A C 2.367 179.935 177.584 -0.026 0.000 1.176 141 A CA 1.531 53.587 52.037 0.032 0.000 0.631 141 A CB -1.355 17.717 19.000 0.121 0.000 0.814 141 A HN 0.178 nan 8.150 nan 0.000 0.446 142 L N -0.615 120.561 121.223 -0.077 0.000 2.316 142 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 142 L C 2.788 179.507 176.870 -0.251 0.000 1.070 142 L CA 1.162 55.907 54.840 -0.158 0.000 0.820 142 L CB -0.361 41.589 42.059 -0.181 0.000 0.992 142 L HN 0.536 nan 8.230 nan 0.000 0.466 143 S N -0.373 115.198 115.700 -0.214 0.000 2.446 143 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 143 S C 1.715 176.296 174.600 -0.032 0.000 1.016 143 S CA 0.675 58.777 58.200 -0.164 0.000 0.943 143 S CB 0.177 63.345 63.200 -0.052 0.000 0.786 143 S HN 0.515 nan 8.310 nan 0.000 0.508 144 G N 0.358 109.135 108.800 -0.037 0.000 2.184 144 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 144 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 144 G C 0.054 174.966 174.900 0.020 0.000 0.975 144 G CA 0.194 45.287 45.100 -0.011 0.000 0.642 144 G HN 0.794 nan 8.290 nan 0.000 0.536 145 V N 1.153 121.088 119.914 0.036 0.000 2.385 145 V HA 0.435 4.555 4.120 -0.000 0.000 0.269 145 V C 0.412 176.513 176.094 0.012 0.000 1.043 145 V CA -0.210 62.117 62.300 0.045 0.000 0.906 145 V CB 1.426 33.277 31.823 0.048 0.000 0.995 145 V HN 0.284 nan 8.190 nan 0.000 0.467 146 K N 6.306 126.714 120.400 0.014 0.000 2.404 146 K HA 0.548 4.868 4.320 -0.000 0.000 0.257 146 K C -0.933 175.660 176.600 -0.011 0.000 1.026 146 K CA -0.373 55.916 56.287 0.002 0.000 0.951 146 K CB 1.325 33.827 32.500 0.004 0.000 1.203 146 K HN 0.537 nan 8.250 nan 0.000 0.446 147 L N 2.289 123.498 121.223 -0.024 0.000 2.375 147 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 147 L C 1.134 177.957 176.870 -0.078 0.000 1.107 147 L CA -0.577 54.228 54.840 -0.058 0.000 0.806 147 L CB 1.099 43.134 42.059 -0.039 0.000 1.146 147 L HN 0.634 nan 8.230 nan 0.000 0.447 148 T N -1.027 113.449 114.554 -0.131 0.000 2.816 148 T HA 0.161 4.511 4.350 -0.000 0.000 0.282 148 T C 0.907 175.538 174.700 -0.116 0.000 0.993 148 T CA -0.710 61.320 62.100 -0.116 0.000 0.994 148 T CB 1.106 69.893 68.868 -0.135 0.000 1.025 148 T HN 0.482 nan 8.240 nan 0.000 0.529 149 L N 0.567 121.731 121.223 -0.098 0.000 2.046 149 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 149 L C 2.015 178.841 176.870 -0.074 0.000 1.077 149 L CA 1.961 56.751 54.840 -0.083 0.000 0.747 149 L CB -1.085 40.911 42.059 -0.106 0.000 0.896 149 L HN 0.706 nan 8.230 nan 0.000 0.432 150 D N -0.779 119.563 120.400 -0.098 0.000 2.144 150 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 150 D C 2.138 178.354 176.300 -0.140 0.000 0.984 150 D CA 1.366 55.312 54.000 -0.090 0.000 0.834 150 D CB -0.040 40.702 40.800 -0.097 0.000 0.955 150 D HN 0.585 nan 8.370 nan 0.000 0.465 151 Q N 0.051 119.676 119.800 -0.291 0.000 2.083 151 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 151 Q C 2.521 178.462 176.000 -0.097 0.000 0.969 151 Q CA 0.537 56.006 55.803 -0.557 0.000 0.838 151 Q CB 0.104 28.276 28.738 -0.943 0.000 0.900 151 Q HN 0.317 nan 8.270 nan 0.000 0.436 152 I N 1.287 121.824 120.570 -0.055 0.000 2.208 152 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 152 I C 1.755 177.893 176.117 0.035 0.000 1.097 152 I CA 0.786 62.093 61.300 0.011 0.000 1.363 152 I CB -0.329 37.668 38.000 -0.005 0.000 1.051 152 I HN 0.235 nan 8.210 nan 0.000 0.413 153 N N 0.374 119.118 118.700 0.072 0.000 2.166 153 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 153 N C 1.858 177.445 175.510 0.128 0.000 1.019 153 N CA 1.705 54.858 53.050 0.173 0.000 0.856 153 N CB -0.561 38.036 38.487 0.183 0.000 0.993 153 N HN 0.307 nan 8.380 nan 0.000 0.426 154 T N 1.840 116.479 114.554 0.141 0.000 2.777 154 T HA 0.028 4.377 4.350 -0.000 0.000 0.266 154 T C 2.129 176.922 174.700 0.154 0.000 1.040 154 T CA 0.567 62.784 62.100 0.194 0.000 1.141 154 T CB -0.185 68.891 68.868 0.347 0.000 0.868 154 T HN 0.131 nan 8.240 nan 0.000 0.444 155 L N 1.442 122.768 121.223 0.172 0.000 2.046 155 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 155 L C 2.726 179.541 176.870 -0.092 0.000 1.077 155 L CA 1.138 55.983 54.840 0.007 0.000 0.747 155 L CB -0.796 41.234 42.059 -0.047 0.000 0.896 155 L HN 0.261 nan 8.230 nan 0.000 0.432 156 V N -3.725 116.121 119.914 -0.113 0.000 3.141 156 V HA -0.086 4.034 4.120 -0.000 0.000 0.265 156 V C 1.935 177.941 176.094 -0.146 0.000 1.126 156 V CA 1.576 63.765 62.300 -0.186 0.000 1.141 156 V CB -1.121 30.499 31.823 -0.338 0.000 0.743 156 V HN 0.585 nan 8.190 nan 0.000 0.492 157 T N -2.266 112.250 114.554 -0.063 0.000 3.105 157 T HA 0.406 4.756 4.350 -0.000 0.000 0.253 157 T C 0.495 175.200 174.700 0.009 0.000 1.047 157 T CA -0.306 61.792 62.100 -0.003 0.000 0.944 157 T CB -0.414 68.493 68.868 0.065 0.000 1.016 157 T HN 0.400 nan 8.240 nan 0.000 0.544 158 L N 2.125 123.344 121.223 -0.006 0.000 2.483 158 L HA 0.277 4.617 4.340 -0.000 0.000 0.276 158 L C -2.107 174.767 176.870 0.007 0.000 1.213 158 L CA -2.029 52.814 54.840 0.006 0.000 0.843 158 L CB 0.015 42.072 42.059 -0.002 0.000 1.107 158 L HN -0.004 nan 8.230 nan 0.000 0.487 159 P HA 0.045 nan 4.420 nan 0.000 0.264 159 P C 0.630 177.940 177.300 0.017 0.000 1.193 159 P CA 0.715 63.824 63.100 0.015 0.000 0.763 159 P CB 0.709 32.419 31.700 0.015 0.000 0.810 160 G N 1.373 110.183 108.800 0.017 0.000 2.175 160 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 160 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 160 G C 0.041 174.957 174.900 0.026 0.000 0.982 160 G CA -0.248 44.866 45.100 0.022 0.000 0.641 160 G HN 0.529 nan 8.290 nan 0.000 0.527 161 V N 0.993 120.915 119.914 0.013 0.000 2.461 161 V HA 0.612 4.732 4.120 -0.000 0.000 0.275 161 V C 1.400 177.495 176.094 0.001 0.000 1.047 161 V CA 0.942 63.244 62.300 0.003 0.000 0.955 161 V CB 1.422 33.221 31.823 -0.040 0.000 0.988 161 V HN 0.654 nan 8.190 nan 0.000 0.471 162 G N 2.993 111.806 108.800 0.021 0.000 3.228 162 G HA2 0.657 4.617 3.960 -0.000 0.000 0.245 162 G HA3 0.657 4.617 3.960 -0.000 0.000 0.245 162 G C 0.133 175.037 174.900 0.007 0.000 1.051 162 G CA 0.699 45.810 45.100 0.018 0.000 0.809 162 G HN 1.072 nan 8.290 nan 0.000 0.531 163 A N -0.680 122.149 122.820 0.015 0.000 2.544 163 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 163 A C -2.461 175.142 177.584 0.032 0.000 1.055 163 A CA -0.576 51.459 52.037 -0.003 0.000 0.651 163 A CB 1.156 20.206 19.000 0.083 0.000 1.296 163 A HN 0.755 nan 8.150 nan 0.000 0.431 164 L N 0.393 121.625 121.223 0.015 0.000 2.409 164 L HA 0.684 5.023 4.340 -0.000 0.000 0.272 164 L C -0.367 176.606 176.870 0.172 0.000 0.980 164 L CA -0.275 54.606 54.840 0.068 0.000 0.826 164 L CB 1.726 43.781 42.059 -0.007 0.000 1.268 164 L HN 0.708 nan 8.230 nan 0.000 0.407 165 K N 3.600 124.120 120.400 0.201 0.000 2.264 165 K HA 0.347 4.666 4.320 -0.000 0.000 0.277 165 K C -0.758 175.925 176.600 0.139 0.000 1.067 165 K CA -0.453 55.907 56.287 0.121 0.000 0.900 165 K CB 0.847 33.188 32.500 -0.265 0.000 1.124 165 K HN 0.676 nan 8.250 nan 0.000 0.469 166 Q N 3.198 123.056 119.800 0.096 0.000 2.509 166 Q HA 0.158 4.497 4.340 -0.000 0.000 0.230 166 Q C -1.234 174.778 176.000 0.020 0.000 1.089 166 Q CA -0.122 55.725 55.803 0.074 0.000 0.901 166 Q CB 1.037 29.811 28.738 0.061 0.000 1.208 166 Q HN 0.468 nan 8.270 nan 0.000 0.529 167 T N 2.487 117.035 114.554 -0.010 0.000 3.477 167 T HA 0.397 4.747 4.350 -0.000 0.000 0.347 167 T C -0.899 173.684 174.700 -0.194 0.000 1.567 167 T CA -0.161 61.771 62.100 -0.280 0.000 1.169 167 T CB -0.110 68.571 68.868 -0.312 0.000 1.196 167 T HN 0.410 nan 8.240 nan 0.000 0.768 168 S N 0.764 116.488 115.700 0.040 0.000 2.546 168 S HA 0.584 5.054 4.470 -0.000 0.000 0.272 168 S C 1.021 175.835 174.600 0.357 0.000 1.140 168 S CA -0.591 57.758 58.200 0.248 0.000 0.920 168 S CB 1.417 64.695 63.200 0.129 0.000 1.083 168 S HN 0.502 nan 8.310 nan 0.000 0.476 169 G N 1.750 110.758 108.800 0.347 0.000 3.088 169 G HA2 0.115 4.075 3.960 -0.000 0.000 0.212 169 G HA3 0.115 4.075 3.960 -0.000 0.000 0.212 169 G C 0.070 175.043 174.900 0.122 0.000 1.173 169 G CA -0.130 45.085 45.100 0.193 0.000 0.779 169 G HN 0.682 nan 8.290 nan 0.000 0.540 170 D N 0.944 121.418 120.400 0.124 0.000 2.422 170 D HA 0.151 4.791 4.640 -0.000 0.000 0.227 170 D C 1.412 177.778 176.300 0.110 0.000 1.190 170 D CA -0.391 53.673 54.000 0.105 0.000 0.905 170 D CB 0.511 41.365 40.800 0.090 0.000 1.034 170 D HN 0.061 nan 8.370 nan 0.000 0.507 171 L N 3.573 124.865 121.223 0.115 0.000 2.554 171 L HA -0.075 4.265 4.340 -0.000 0.000 0.226 171 L C 1.555 178.522 176.870 0.161 0.000 1.137 171 L CA 0.119 55.025 54.840 0.110 0.000 0.863 171 L CB -0.313 41.795 42.059 0.082 0.000 0.985 171 L HN 0.455 nan 8.230 nan 0.000 0.451 172 Y N 1.296 121.607 120.300 0.019 0.000 2.184 172 Y HA -0.248 4.302 4.550 -0.000 0.000 0.290 172 Y C 2.600 178.510 175.900 0.016 0.000 1.129 172 Y CA 1.594 59.702 58.100 0.013 0.000 1.144 172 Y CB -0.391 38.075 38.460 0.010 0.000 0.995 172 Y HN 0.184 nan 8.280 nan 0.000 0.513 173 Q N -0.599 119.191 119.800 -0.017 0.000 2.124 173 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 173 Q C 2.285 178.262 176.000 -0.037 0.000 0.977 173 Q CA 1.877 57.606 55.803 -0.123 0.000 0.850 173 Q CB -0.186 28.512 28.738 -0.067 0.000 0.901 173 Q HN 0.521 nan 8.270 nan 0.000 0.429 174 M N 0.824 120.439 119.600 0.025 0.000 2.080 174 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 174 M C 1.919 178.234 176.300 0.026 0.000 1.068 174 M CA 1.798 57.117 55.300 0.031 0.000 1.109 174 M CB -0.288 32.340 32.600 0.046 0.000 1.342 174 M HN 0.182 nan 8.290 nan 0.000 0.405 175 E N -0.220 120.008 120.200 0.047 0.000 2.106 175 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 175 E C 1.895 178.507 176.600 0.020 0.000 0.984 175 E CA 1.557 57.986 56.400 0.050 0.000 0.806 175 E CB -0.237 29.524 29.700 0.102 0.000 0.750 175 E HN 0.739 nan 8.360 nan 0.000 0.458 176 Q N -0.046 119.736 119.800 -0.029 0.000 2.124 176 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 176 Q C 2.435 178.410 176.000 -0.041 0.000 0.977 176 Q CA 1.296 57.051 55.803 -0.081 0.000 0.850 176 Q CB -0.012 28.594 28.738 -0.221 0.000 0.901 176 Q HN 0.349 nan 8.270 nan 0.000 0.429 177 I N 0.221 120.791 120.570 -0.001 0.000 2.233 177 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 177 I C 2.505 178.687 176.117 0.109 0.000 1.093 177 I CA 0.797 62.154 61.300 0.096 0.000 1.380 177 I CB -0.094 37.954 38.000 0.079 0.000 1.067 177 I HN 0.078 nan 8.210 nan 0.000 0.413 178 R N 1.561 122.090 120.500 0.049 0.000 2.096 178 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 178 R C 2.258 178.562 176.300 0.008 0.000 1.127 178 R CA 1.712 57.833 56.100 0.035 0.000 0.968 178 R CB -0.590 29.718 30.300 0.013 0.000 0.861 178 R HN 0.211 nan 8.270 nan 0.000 0.440 179 R N -0.147 120.345 120.500 -0.014 0.000 2.092 179 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 179 R C 1.925 178.169 176.300 -0.095 0.000 1.119 179 R CA 1.864 57.942 56.100 -0.037 0.000 0.970 179 R CB -0.261 30.023 30.300 -0.027 0.000 0.864 179 R HN 0.285 nan 8.270 nan 0.000 0.440 180 E N -0.330 119.768 120.200 -0.170 0.000 2.216 180 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 180 E C -0.336 175.930 176.600 -0.557 0.000 0.988 180 E CA 0.997 57.160 56.400 -0.395 0.000 0.834 180 E CB 0.324 29.689 29.700 -0.559 0.000 0.772 180 E HN 0.446 nan 8.360 nan 0.000 0.479 181 H N -0.634 118.424 119.070 -0.020 0.000 2.569 181 H HA 0.193 4.749 4.556 -0.000 0.000 0.247 181 H C -2.053 173.261 175.328 -0.023 0.000 1.346 181 H CA -1.798 54.238 56.048 -0.020 0.000 1.502 181 H CB 1.310 31.058 29.762 -0.023 0.000 1.512 181 H HN 0.124 nan 8.280 nan 0.000 0.502 182 P HA -0.120 nan 4.420 nan 0.000 0.219 182 P C 0.797 178.110 177.300 0.021 0.000 1.146 182 P CA 1.164 64.277 63.100 0.021 0.000 0.808 182 P CB 0.549 32.250 31.700 0.003 0.000 0.779 183 D N -1.359 119.061 120.400 0.033 0.000 2.369 183 D HA 0.078 4.718 4.640 -0.000 0.000 0.211 183 D C 0.642 176.942 176.300 0.000 0.000 1.077 183 D CA -0.209 53.799 54.000 0.014 0.000 0.842 183 D CB 0.054 40.863 40.800 0.015 0.000 0.947 183 D HN 0.139 nan 8.370 nan 0.000 0.509 184 L N 1.653 122.883 121.223 0.011 0.000 2.416 184 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 184 L C -0.231 176.585 176.870 -0.091 0.000 1.161 184 L CA -0.106 54.712 54.840 -0.037 0.000 0.845 184 L CB 1.081 43.119 42.059 -0.036 0.000 1.119 184 L HN -0.301 nan 8.230 nan 0.000 0.464 185 V N 6.789 126.618 119.914 -0.142 0.000 2.470 185 V HA 0.164 4.284 4.120 -0.000 0.000 0.276 185 V C -0.048 175.826 176.094 -0.368 0.000 1.040 185 V CA -0.152 61.983 62.300 -0.276 0.000 1.008 185 V CB 0.792 32.439 31.823 -0.294 0.000 0.990 185 V HN 0.609 nan 8.190 nan 0.000 0.477 186 L N 7.749 128.745 121.223 -0.379 0.000 2.427 186 L HA 0.522 4.862 4.340 -0.000 0.000 0.264 186 L C -1.075 175.661 176.870 -0.222 0.000 0.989 186 L CA -0.240 54.452 54.840 -0.246 0.000 0.865 186 L CB 1.128 43.120 42.059 -0.111 0.000 1.209 186 L HN 0.507 nan 8.230 nan 0.000 0.430 187 Y N 2.800 123.092 120.300 -0.013 0.000 2.327 187 Y HA 0.333 4.883 4.550 -0.000 0.000 0.336 187 Y C 0.800 176.694 175.900 -0.009 0.000 1.035 187 Y CA -0.301 57.793 58.100 -0.010 0.000 1.165 187 Y CB 0.647 39.065 38.460 -0.071 0.000 1.181 187 Y HN 0.662 nan 8.280 nan 0.000 0.494 188 N N 1.523 120.336 118.700 0.189 0.000 2.468 188 N HA 0.147 4.886 4.740 -0.000 0.000 0.265 188 N C 0.999 176.589 175.510 0.134 0.000 1.199 188 N CA 0.489 53.629 53.050 0.151 0.000 0.928 188 N CB 0.828 39.408 38.487 0.155 0.000 1.059 188 N HN 0.887 nan 8.380 nan 0.000 0.467 189 G N 2.236 111.052 108.800 0.027 0.000 2.656 189 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.211 189 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.211 189 G C -0.372 174.447 174.900 -0.134 0.000 1.137 189 G CA 0.152 45.174 45.100 -0.131 0.000 0.802 189 G HN 0.537 nan 8.290 nan 0.000 0.527 190 Y N 2.205 122.556 120.300 0.085 0.000 2.425 190 Y HA 0.273 4.823 4.550 -0.000 0.000 0.347 190 Y C 0.785 176.768 175.900 0.138 0.000 0.976 190 Y CA -1.573 56.577 58.100 0.084 0.000 1.190 190 Y CB 1.296 39.806 38.460 0.082 0.000 1.136 190 Y HN 0.030 nan 8.280 nan 0.000 0.517 191 D N 0.946 121.508 120.400 0.269 0.000 2.182 191 D HA -0.206 4.434 4.640 -0.000 0.000 0.201 191 D C 1.687 178.206 176.300 0.365 0.000 0.986 191 D CA 1.382 55.540 54.000 0.263 0.000 0.847 191 D CB 0.043 40.931 40.800 0.148 0.000 0.942 191 D HN 0.685 nan 8.370 nan 0.000 0.467 192 E N 1.128 121.489 120.200 0.268 0.000 2.516 192 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 192 E C 1.621 178.334 176.600 0.188 0.000 1.069 192 E CA 0.404 56.923 56.400 0.197 0.000 0.876 192 E CB -0.413 29.348 29.700 0.102 0.000 0.843 192 E HN 0.546 nan 8.360 nan 0.000 0.530 193 I N -4.097 116.619 120.570 0.244 0.000 3.817 193 I HA 0.306 4.475 4.170 -0.000 0.000 0.325 193 I C 1.194 177.461 176.117 0.250 0.000 1.550 193 I CA -0.758 60.661 61.300 0.199 0.000 1.100 193 I CB -0.250 37.838 38.000 0.147 0.000 1.216 193 I HN -0.242 nan 8.210 nan 0.000 0.481 194 F N 3.022 123.083 119.950 0.187 0.000 2.065 194 F HA -0.241 4.285 4.527 -0.000 0.000 0.298 194 F C 2.493 178.373 175.800 0.135 0.000 1.112 194 F CA 2.547 60.663 58.000 0.193 0.000 1.212 194 F CB -0.100 39.091 39.000 0.318 0.000 0.975 194 F HN 0.236 nan 8.300 nan 0.000 0.476 195 A N -0.645 122.290 122.820 0.191 0.000 1.883 195 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 195 A C 2.356 179.921 177.584 -0.033 0.000 1.186 195 A CA 2.238 54.295 52.037 0.033 0.000 0.624 195 A CB -1.360 17.698 19.000 0.097 0.000 0.822 195 A HN 0.456 nan 8.150 nan 0.000 0.444 196 S N -0.548 115.164 115.700 0.020 0.000 2.402 196 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 196 S C 2.021 176.614 174.600 -0.010 0.000 1.021 196 S CA 1.013 59.219 58.200 0.011 0.000 0.974 196 S CB -0.551 62.672 63.200 0.038 0.000 0.800 196 S HN 0.785 nan 8.310 nan 0.000 0.484 197 G N 1.731 110.519 108.800 -0.020 0.000 2.402 197 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.216 197 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.216 197 G C 1.319 176.154 174.900 -0.107 0.000 1.162 197 G CA 0.466 45.547 45.100 -0.033 0.000 0.777 197 G HN 0.425 nan 8.290 nan 0.000 0.539 198 L N -0.356 120.729 121.223 -0.230 0.000 2.046 198 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 198 L C 2.713 179.516 176.870 -0.112 0.000 1.077 198 L CA 0.603 55.307 54.840 -0.226 0.000 0.747 198 L CB -0.457 41.398 42.059 -0.341 0.000 0.896 198 L HN 0.217 nan 8.230 nan 0.000 0.432 199 L N 0.236 121.410 121.223 -0.081 0.000 2.131 199 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 199 L C 2.528 179.384 176.870 -0.022 0.000 1.092 199 L CA 1.810 56.626 54.840 -0.040 0.000 0.759 199 L CB -0.546 41.500 42.059 -0.023 0.000 0.903 199 L HN 0.146 nan 8.230 nan 0.000 0.435 200 A N -1.538 121.273 122.820 -0.015 0.000 2.119 200 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 200 A C 1.837 179.423 177.584 0.004 0.000 1.153 200 A CA 1.085 53.127 52.037 0.008 0.000 0.692 200 A CB -0.501 18.516 19.000 0.028 0.000 0.799 200 A HN 0.688 nan 8.150 nan 0.000 0.458 201 G N -2.968 105.820 108.800 -0.019 0.000 2.902 201 G HA2 0.302 4.262 3.960 -0.000 0.000 0.215 201 G HA3 0.302 4.262 3.960 -0.000 0.000 0.215 201 G C 0.369 175.247 174.900 -0.037 0.000 0.976 201 G CA 0.053 45.142 45.100 -0.020 0.000 0.794 201 G HN 1.226 nan 8.290 nan 0.000 0.557 202 A N 1.025 123.814 122.820 -0.052 0.000 2.425 202 A HA 0.525 4.845 4.320 -0.000 0.000 0.242 202 A C 0.921 178.453 177.584 -0.087 0.000 1.077 202 A CA 0.977 52.974 52.037 -0.066 0.000 0.781 202 A CB 0.300 19.261 19.000 -0.065 0.000 1.020 202 A HN 0.697 nan 8.150 nan 0.000 0.494 203 D N -0.289 120.059 120.400 -0.087 0.000 2.538 203 D HA 0.444 5.084 4.640 -0.000 0.000 0.231 203 D C 0.323 176.607 176.300 -0.026 0.000 1.229 203 D CA 0.548 54.506 54.000 -0.070 0.000 0.828 203 D CB -0.000 40.757 40.800 -0.071 0.000 1.035 203 D HN 0.914 nan 8.370 nan 0.000 0.495 204 G N -1.753 107.059 108.800 0.020 0.000 2.325 204 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 204 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 204 G C -1.129 173.998 174.900 0.377 0.000 1.274 204 G CA -0.343 44.884 45.100 0.212 0.000 0.857 204 G HN 0.567 nan 8.290 nan 0.000 0.499 205 G N -1.252 107.904 108.800 0.593 0.000 2.673 205 G HA2 0.642 4.602 3.960 -0.000 0.000 0.292 205 G HA3 0.642 4.602 3.960 -0.000 0.000 0.292 205 G C -1.801 173.295 174.900 0.328 0.000 1.450 205 G CA -0.585 44.864 45.100 0.582 0.000 0.837 205 G HN 0.750 nan 8.290 nan 0.000 0.505 206 I N 0.487 121.010 120.570 -0.078 0.000 2.533 206 I HA 0.720 4.890 4.170 -0.000 0.000 0.290 206 I C 0.280 175.905 176.117 -0.820 0.000 1.056 206 I CA -0.579 60.404 61.300 -0.529 0.000 1.057 206 I CB 2.490 40.009 38.000 -0.802 0.000 1.240 206 I HN 0.823 nan 8.210 nan 0.000 0.423 207 G N 2.429 110.362 108.800 -1.445 0.000 2.720 207 G HA2 0.344 4.304 3.960 -0.000 0.000 0.295 207 G HA3 0.344 4.304 3.960 -0.000 0.000 0.295 207 G C -0.079 174.295 174.900 -0.877 0.000 1.437 207 G CA -0.326 44.040 45.100 -1.223 0.000 0.886 207 G HN 0.492 nan 8.290 nan 0.000 0.509 208 S N -0.128 115.339 115.700 -0.390 0.000 2.383 208 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 208 S C 2.582 177.128 174.600 -0.089 0.000 1.026 208 S CA 1.877 59.980 58.200 -0.163 0.000 0.981 208 S CB -0.173 63.060 63.200 0.055 0.000 0.818 208 S HN 1.059 nan 8.310 nan 0.000 0.472 209 T N -1.019 113.502 114.554 -0.055 0.000 3.160 209 T HA 0.039 4.389 4.350 -0.000 0.000 0.257 209 T C 1.201 176.017 174.700 0.195 0.000 1.147 209 T CA 0.328 62.486 62.100 0.096 0.000 1.064 209 T CB -0.496 68.472 68.868 0.167 0.000 0.949 209 T HN 0.290 nan 8.240 nan 0.000 0.526 210 Y N 2.339 122.549 120.300 -0.151 0.000 2.421 210 Y HA 0.122 4.672 4.550 -0.000 0.000 0.292 210 Y C 2.341 178.210 175.900 -0.051 0.000 1.136 210 Y CA -0.686 57.329 58.100 -0.141 0.000 1.255 210 Y CB -1.006 37.312 38.460 -0.235 0.000 0.991 210 Y HN 0.349 nan 8.280 nan 0.000 0.552 211 N N 0.748 119.531 118.700 0.139 0.000 2.205 211 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 211 N C 1.679 177.338 175.510 0.248 0.000 1.015 211 N CA 1.891 55.038 53.050 0.163 0.000 0.862 211 N CB -0.150 38.407 38.487 0.117 0.000 0.986 211 N HN 0.558 nan 8.380 nan 0.000 0.429 212 I N -2.483 118.194 120.570 0.178 0.000 4.057 212 I HA 0.248 4.417 4.170 -0.000 0.000 0.334 212 I C 1.050 177.146 176.117 -0.035 0.000 1.308 212 I CA 0.141 61.572 61.300 0.219 0.000 1.125 212 I CB 0.243 38.350 38.000 0.178 0.000 1.034 212 I HN -0.092 nan 8.210 nan 0.000 0.401 213 M N -0.585 118.823 119.600 -0.320 0.000 4.919 213 M HA 0.503 4.983 4.480 -0.000 0.000 0.591 213 M C 0.701 176.468 176.300 -0.888 0.000 2.207 213 M CA -0.096 54.524 55.300 -1.133 0.000 0.471 213 M CB -0.112 32.007 32.600 -0.802 0.000 1.465 213 M HN -0.061 nan 8.290 nan 0.000 0.636 214 G N 1.548 110.106 108.800 -0.404 0.000 2.462 214 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 214 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 214 G C 0.869 175.638 174.900 -0.218 0.000 1.121 214 G CA 1.346 46.331 45.100 -0.192 0.000 0.758 214 G HN 0.958 nan 8.290 nan 0.000 0.559 215 W N 0.796 122.043 121.300 -0.088 0.000 2.392 215 W HA 0.122 4.782 4.660 -0.000 0.000 0.279 215 W C 2.248 178.685 176.519 -0.137 0.000 1.225 215 W CA 0.465 57.750 57.345 -0.101 0.000 1.233 215 W CB -0.227 29.179 29.460 -0.089 0.000 1.122 215 W HN 0.025 nan 8.180 nan 0.000 0.561 216 R N -0.411 119.649 120.500 -0.734 0.000 2.075 216 R HA -0.130 4.209 4.340 -0.000 0.000 0.232 216 R C 2.065 178.038 176.300 -0.545 0.000 1.126 216 R CA 1.831 57.576 56.100 -0.591 0.000 0.963 216 R CB -0.939 28.873 30.300 -0.815 0.000 0.858 216 R HN 0.273 nan 8.270 nan 0.000 0.435 217 Y N 1.074 121.067 120.300 -0.512 0.000 2.242 217 Y HA -0.133 4.416 4.550 -0.000 0.000 0.291 217 Y C 2.632 178.356 175.900 -0.293 0.000 1.137 217 Y CA 0.916 58.611 58.100 -0.675 0.000 1.181 217 Y CB -0.176 37.448 38.460 -1.393 0.000 0.989 217 Y HN -0.015 nan 8.280 nan 0.000 0.527 218 Q N -0.377 119.366 119.800 -0.095 0.000 2.124 218 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 218 Q C 2.580 178.611 176.000 0.051 0.000 0.977 218 Q CA 1.367 57.183 55.803 0.022 0.000 0.850 218 Q CB -0.858 27.901 28.738 0.035 0.000 0.901 218 Q HN 0.615 nan 8.270 nan 0.000 0.429 219 G N 0.900 109.710 108.800 0.017 0.000 2.422 219 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 219 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 219 G C 1.543 176.470 174.900 0.045 0.000 1.146 219 G CA 0.410 45.529 45.100 0.033 0.000 0.769 219 G HN 0.279 nan 8.290 nan 0.000 0.547 220 I N 0.227 120.835 120.570 0.063 0.000 2.315 220 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 220 I C 2.727 178.941 176.117 0.161 0.000 1.117 220 I CA 0.288 61.671 61.300 0.137 0.000 1.404 220 I CB -0.131 38.032 38.000 0.271 0.000 1.071 220 I HN 0.015 nan 8.210 nan 0.000 0.419 221 V N 1.093 121.137 119.914 0.217 0.000 2.295 221 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 221 V C 2.538 178.680 176.094 0.080 0.000 1.049 221 V CA 2.046 64.435 62.300 0.149 0.000 1.024 221 V CB -0.639 31.291 31.823 0.178 0.000 0.648 221 V HN 0.419 nan 8.190 nan 0.000 0.447 222 K N 0.024 120.468 120.400 0.074 0.000 2.057 222 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 222 K C 2.193 178.816 176.600 0.039 0.000 1.050 222 K CA 1.458 57.774 56.287 0.049 0.000 0.935 222 K CB -0.305 32.222 32.500 0.045 0.000 0.715 222 K HN 0.419 nan 8.250 nan 0.000 0.439 223 A N 1.379 124.223 122.820 0.041 0.000 1.877 223 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 223 A C 2.109 179.709 177.584 0.025 0.000 1.186 223 A CA 1.305 53.360 52.037 0.031 0.000 0.620 223 A CB -0.626 18.392 19.000 0.031 0.000 0.822 223 A HN 0.317 nan 8.150 nan 0.000 0.443 224 L N -0.689 120.551 121.223 0.028 0.000 2.083 224 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 224 L C 2.608 179.485 176.870 0.011 0.000 1.083 224 L CA 1.820 56.668 54.840 0.014 0.000 0.752 224 L CB -0.426 41.634 42.059 0.002 0.000 0.899 224 L HN 0.469 nan 8.230 nan 0.000 0.433 225 K N 0.685 121.095 120.400 0.016 0.000 2.147 225 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 225 K C 1.433 178.040 176.600 0.012 0.000 1.049 225 K CA 1.361 57.656 56.287 0.013 0.000 0.936 225 K CB 0.120 32.632 32.500 0.019 0.000 0.722 225 K HN 0.386 nan 8.250 nan 0.000 0.446 226 E N -0.883 119.325 120.200 0.014 0.000 2.465 226 E HA 0.069 4.418 4.350 -0.000 0.000 0.191 226 E C 0.421 177.027 176.600 0.009 0.000 1.053 226 E CA 0.290 56.697 56.400 0.012 0.000 0.869 226 E CB 0.580 30.288 29.700 0.013 0.000 0.977 226 E HN 0.546 nan 8.360 nan 0.000 0.483 227 G N 2.813 111.618 108.800 0.008 0.000 2.179 227 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 227 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 227 G C -0.065 174.840 174.900 0.008 0.000 1.010 227 G CA 0.466 45.569 45.100 0.007 0.000 0.736 227 G HN 0.289 nan 8.290 nan 0.000 0.513 228 D N 0.615 121.021 120.400 0.010 0.000 2.564 228 D HA 0.350 4.990 4.640 -0.000 0.000 0.226 228 D C 1.877 178.183 176.300 0.012 0.000 1.149 228 D CA -0.882 53.124 54.000 0.011 0.000 0.994 228 D CB -0.231 40.576 40.800 0.012 0.000 1.029 228 D HN 0.045 nan 8.370 nan 0.000 0.517 229 I N 1.584 122.159 120.570 0.009 0.000 2.208 229 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 229 I C 2.179 178.303 176.117 0.011 0.000 1.097 229 I CA 1.241 62.547 61.300 0.010 0.000 1.363 229 I CB -0.813 37.191 38.000 0.007 0.000 1.051 229 I HN 0.465 nan 8.210 nan 0.000 0.413 230 Q N -0.201 119.604 119.800 0.009 0.000 2.096 230 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 230 Q C 2.201 178.207 176.000 0.009 0.000 0.982 230 Q CA 2.209 58.017 55.803 0.009 0.000 0.850 230 Q CB -0.220 28.523 28.738 0.007 0.000 0.901 230 Q HN 0.490 nan 8.270 nan 0.000 0.422 231 T N 0.571 115.131 114.554 0.011 0.000 2.821 231 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 231 T C 1.846 176.553 174.700 0.012 0.000 1.046 231 T CA 1.046 63.152 62.100 0.011 0.000 1.139 231 T CB -0.215 68.661 68.868 0.013 0.000 0.871 231 T HN 0.385 nan 8.240 nan 0.000 0.454 232 A N 1.482 124.312 122.820 0.018 0.000 1.908 232 A HA -0.189 4.130 4.320 -0.000 0.000 0.218 232 A C 2.278 179.876 177.584 0.024 0.000 1.181 232 A CA 1.575 53.629 52.037 0.028 0.000 0.627 232 A CB -0.645 18.375 19.000 0.034 0.000 0.818 232 A HN 0.533 nan 8.150 nan 0.000 0.445 233 Q N -0.427 119.385 119.800 0.019 0.000 2.084 233 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 233 Q C 2.108 178.113 176.000 0.008 0.000 0.978 233 Q CA 1.665 57.478 55.803 0.017 0.000 0.844 233 Q CB -0.200 28.546 28.738 0.014 0.000 0.898 233 Q HN 0.650 nan 8.270 nan 0.000 0.426 234 K N 0.494 120.895 120.400 0.003 0.000 2.057 234 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 234 K C 2.102 178.690 176.600 -0.019 0.000 1.049 234 K CA 0.973 57.258 56.287 -0.004 0.000 0.931 234 K CB -0.114 32.386 32.500 0.000 0.000 0.714 234 K HN 0.169 nan 8.250 nan 0.000 0.440 235 L N 0.766 121.971 121.223 -0.029 0.000 2.093 235 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 235 L C 2.711 179.516 176.870 -0.109 0.000 1.085 235 L CA 1.016 55.809 54.840 -0.079 0.000 0.755 235 L CB -0.289 41.715 42.059 -0.093 0.000 0.904 235 L HN 0.173 nan 8.230 nan 0.000 0.435 236 Q N -0.182 119.590 119.800 -0.047 0.000 2.124 236 Q HA -0.166 4.173 4.340 -0.000 0.000 0.202 236 Q C 2.066 178.058 176.000 -0.013 0.000 0.977 236 Q CA 2.239 58.033 55.803 -0.014 0.000 0.850 236 Q CB -0.277 28.496 28.738 0.058 0.000 0.901 236 Q HN 0.332 nan 8.270 nan 0.000 0.429 237 T N 1.011 115.560 114.554 -0.010 0.000 2.746 237 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 237 T C 1.356 176.046 174.700 -0.018 0.000 1.039 237 T CA 1.405 63.502 62.100 -0.005 0.000 1.142 237 T CB -0.186 68.681 68.868 -0.001 0.000 0.866 237 T HN 0.322 nan 8.240 nan 0.000 0.444 238 E N 0.636 120.813 120.200 -0.039 0.000 2.077 238 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 238 E C 2.581 179.141 176.600 -0.067 0.000 0.989 238 E CA 0.700 57.073 56.400 -0.046 0.000 0.800 238 E CB -0.741 28.926 29.700 -0.054 0.000 0.746 238 E HN 0.499 nan 8.360 nan 0.000 0.452 239 C N 1.419 120.649 119.300 -0.118 0.000 2.425 239 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 239 C C 2.346 177.333 174.990 -0.005 0.000 1.280 239 C CA 0.634 59.583 59.018 -0.115 0.000 1.744 239 C CB -1.103 26.515 27.740 -0.204 0.000 1.989 239 C HN 0.401 nan 8.230 nan 0.000 0.491 240 N N 0.789 119.494 118.700 0.009 0.000 2.331 240 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 240 N C 1.663 177.183 175.510 0.017 0.000 1.019 240 N CA 0.890 53.958 53.050 0.030 0.000 0.881 240 N CB -0.305 38.201 38.487 0.033 0.000 0.972 240 N HN 0.565 nan 8.380 nan 0.000 0.435 241 K N 0.082 120.486 120.400 0.006 0.000 2.097 241 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 241 K C 1.741 178.346 176.600 0.009 0.000 1.049 241 K CA 0.691 56.982 56.287 0.007 0.000 0.933 241 K CB -0.009 32.494 32.500 0.006 0.000 0.717 241 K HN -0.025 nan 8.250 nan 0.000 0.442 242 V N 1.546 121.465 119.914 0.008 0.000 2.379 242 V HA -0.208 3.911 4.120 -0.000 0.000 0.245 242 V C 2.103 178.208 176.094 0.019 0.000 1.044 242 V CA 1.507 63.816 62.300 0.015 0.000 1.036 242 V CB -0.316 31.515 31.823 0.013 0.000 0.664 242 V HN 0.256 nan 8.190 nan 0.000 0.453 243 I N 0.151 120.740 120.570 0.031 0.000 2.286 243 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 243 I C 2.244 178.364 176.117 0.005 0.000 1.115 243 I CA 1.440 62.761 61.300 0.034 0.000 1.392 243 I CB -0.472 37.567 38.000 0.064 0.000 1.065 243 I HN 0.307 nan 8.210 nan 0.000 0.418 244 D N 0.703 121.104 120.400 0.002 0.000 2.104 244 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 244 D C 1.983 178.263 176.300 -0.034 0.000 0.994 244 D CA 1.212 55.205 54.000 -0.011 0.000 0.830 244 D CB -0.340 40.459 40.800 -0.002 0.000 0.959 244 D HN 0.176 nan 8.370 nan 0.000 0.452 245 L N 0.487 121.690 121.223 -0.033 0.000 2.017 245 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 245 L C 2.121 178.917 176.870 -0.124 0.000 1.073 245 L CA 1.458 56.256 54.840 -0.070 0.000 0.745 245 L CB -0.593 41.446 42.059 -0.032 0.000 0.894 245 L HN 0.033 nan 8.230 nan 0.000 0.432 246 L N -1.000 120.180 121.223 -0.071 0.000 2.131 246 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 246 L C 2.511 179.319 176.870 -0.103 0.000 1.092 246 L CA 1.225 56.018 54.840 -0.078 0.000 0.759 246 L CB -0.493 41.553 42.059 -0.021 0.000 0.903 246 L HN 0.295 nan 8.230 nan 0.000 0.435 247 I N -0.342 120.179 120.570 -0.081 0.000 2.315 247 I HA -0.260 3.909 4.170 -0.000 0.000 0.248 247 I C 2.504 178.557 176.117 -0.107 0.000 1.117 247 I CA 1.232 62.485 61.300 -0.079 0.000 1.404 247 I CB -0.195 37.776 38.000 -0.049 0.000 1.071 247 I HN 0.216 nan 8.210 nan 0.000 0.419 248 K N 0.230 120.539 120.400 -0.152 0.000 2.057 248 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 248 K C 2.108 178.473 176.600 -0.392 0.000 1.050 248 K CA 2.018 58.178 56.287 -0.212 0.000 0.935 248 K CB -0.294 32.059 32.500 -0.246 0.000 0.715 248 K HN 0.453 nan 8.250 nan 0.000 0.439 249 T N -2.175 112.076 114.554 -0.505 0.000 3.043 249 T HA 0.143 4.493 4.350 -0.000 0.000 0.263 249 T C 0.809 175.415 174.700 -0.157 0.000 1.094 249 T CA 0.378 62.184 62.100 -0.490 0.000 1.127 249 T CB 0.166 68.810 68.868 -0.373 0.000 0.905 249 T HN 0.304 nan 8.240 nan 0.000 0.490 250 G N -0.037 108.685 108.800 -0.129 0.000 3.225 250 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 250 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 250 G C 0.143 174.968 174.900 -0.124 0.000 1.105 250 G CA -0.493 44.552 45.100 -0.091 0.000 0.831 250 G HN 0.228 nan 8.290 nan 0.000 0.578 251 V N 3.236 123.035 119.914 -0.191 0.000 2.283 251 V HA -0.016 4.104 4.120 -0.000 0.000 0.243 251 V C 2.653 178.737 176.094 -0.017 0.000 1.039 251 V CA 2.509 64.729 62.300 -0.133 0.000 1.016 251 V CB -0.793 30.931 31.823 -0.164 0.000 0.650 251 V HN 0.694 nan 8.190 nan 0.000 0.449 252 F N 1.644 121.505 119.950 -0.148 0.000 2.102 252 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 252 F C 2.643 178.349 175.800 -0.156 0.000 1.105 252 F CA 1.669 59.559 58.000 -0.184 0.000 1.239 252 F CB -1.281 37.527 39.000 -0.320 0.000 0.991 252 F HN 0.227 nan 8.300 nan 0.000 0.474 253 R N 0.348 120.849 120.500 0.001 0.000 2.092 253 R HA 0.010 4.350 4.340 -0.000 0.000 0.231 253 R C 2.408 178.713 176.300 0.008 0.000 1.119 253 R CA 1.425 57.522 56.100 -0.005 0.000 0.970 253 R CB -1.508 28.785 30.300 -0.012 0.000 0.864 253 R HN 0.272 nan 8.270 nan 0.000 0.440 254 G N 1.977 110.778 108.800 0.002 0.000 2.418 254 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 254 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 254 G C 1.553 176.479 174.900 0.043 0.000 1.158 254 G CA 0.641 45.750 45.100 0.016 0.000 0.771 254 G HN 0.173 nan 8.290 nan 0.000 0.545 255 L N -0.034 121.219 121.223 0.050 0.000 2.017 255 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 255 L C 2.992 179.886 176.870 0.040 0.000 1.073 255 L CA 1.403 56.280 54.840 0.062 0.000 0.745 255 L CB -0.276 41.828 42.059 0.077 0.000 0.894 255 L HN 0.174 nan 8.230 nan 0.000 0.432 256 K N -0.826 119.583 120.400 0.015 0.000 2.097 256 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 256 K C 2.035 178.621 176.600 -0.024 0.000 1.049 256 K CA 1.757 58.033 56.287 -0.019 0.000 0.933 256 K CB -0.244 32.235 32.500 -0.036 0.000 0.717 256 K HN 0.306 nan 8.250 nan 0.000 0.442 257 T N 0.856 115.402 114.554 -0.014 0.000 2.777 257 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 257 T C 2.009 176.712 174.700 0.005 0.000 1.040 257 T CA 1.000 63.068 62.100 -0.054 0.000 1.141 257 T CB -0.119 68.753 68.868 0.006 0.000 0.868 257 T HN -0.061 nan 8.240 nan 0.000 0.444 258 V N 1.641 121.623 119.914 0.113 0.000 2.332 258 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 258 V C 2.448 178.605 176.094 0.105 0.000 1.055 258 V CA 1.495 63.907 62.300 0.186 0.000 1.038 258 V CB -0.662 31.254 31.823 0.154 0.000 0.651 258 V HN 0.435 nan 8.190 nan 0.000 0.450 259 L N -0.585 120.655 121.223 0.029 0.000 2.201 259 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 259 L C 2.518 179.339 176.870 -0.081 0.000 1.105 259 L CA 1.615 56.415 54.840 -0.067 0.000 0.775 259 L CB -0.682 41.331 42.059 -0.075 0.000 0.913 259 L HN 0.488 nan 8.230 nan 0.000 0.440 260 H N -0.794 118.172 119.070 -0.174 0.000 2.357 260 H HA -0.188 4.368 4.556 -0.000 0.000 0.301 260 H C 1.872 177.094 175.328 -0.177 0.000 1.082 260 H CA 1.756 57.667 56.048 -0.230 0.000 1.342 260 H CB -0.112 29.438 29.762 -0.353 0.000 1.389 260 H HN 0.211 nan 8.280 nan 0.000 0.511 261 Y N -0.282 119.966 120.300 -0.087 0.000 2.497 261 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 261 Y C 1.960 177.781 175.900 -0.131 0.000 1.137 261 Y CA 0.761 58.777 58.100 -0.140 0.000 1.285 261 Y CB -0.280 38.170 38.460 -0.016 0.000 0.991 261 Y HN 0.314 nan 8.280 nan 0.000 0.556 262 M N -0.588 119.008 119.600 -0.006 0.000 2.494 262 M HA 0.004 4.484 4.480 -0.000 0.000 0.232 262 M C -0.245 175.952 176.300 -0.172 0.000 1.137 262 M CA 0.537 55.787 55.300 -0.083 0.000 1.012 262 M CB 0.249 32.745 32.600 -0.174 0.000 1.567 262 M HN 0.066 nan 8.290 nan 0.000 0.486 263 D N -0.547 119.746 120.400 -0.179 0.000 2.870 263 D HA -0.146 4.494 4.640 -0.000 0.000 0.228 263 D C 0.698 176.893 176.300 -0.175 0.000 1.147 263 D CA 0.382 54.279 54.000 -0.172 0.000 0.757 263 D CB -1.353 39.379 40.800 -0.113 0.000 1.091 263 D HN 0.226 nan 8.370 nan 0.000 0.429 264 V N -0.961 118.817 119.914 -0.226 0.000 2.690 264 V HA 0.039 4.159 4.120 -0.000 0.000 0.240 264 V C 1.170 177.190 176.094 -0.122 0.000 1.078 264 V CA 0.535 62.698 62.300 -0.228 0.000 1.102 264 V CB 0.795 32.363 31.823 -0.425 0.000 0.800 264 V HN 0.064 nan 8.190 nan 0.000 0.479 265 V N 0.891 120.754 119.914 -0.085 0.000 2.370 265 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 265 V C 1.189 177.331 176.094 0.081 0.000 1.029 265 V CA 0.236 62.520 62.300 -0.027 0.000 0.870 265 V CB 1.281 33.077 31.823 -0.044 0.000 0.984 265 V HN 0.345 nan 8.190 nan 0.000 0.451 266 S N 3.699 119.428 115.700 0.049 0.000 2.355 266 S HA -0.008 4.462 4.470 -0.000 0.000 0.222 266 S C 0.560 175.185 174.600 0.041 0.000 1.031 266 S CA 0.918 59.174 58.200 0.094 0.000 0.993 266 S CB 0.165 63.386 63.200 0.035 0.000 0.859 266 S HN 0.538 nan 8.310 nan 0.000 0.453 267 V N 3.230 123.113 119.914 -0.051 0.000 2.482 267 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 267 V C -2.247 173.769 176.094 -0.131 0.000 1.026 267 V CA -1.543 60.673 62.300 -0.140 0.000 0.856 267 V CB 1.984 33.776 31.823 -0.051 0.000 1.001 267 V HN 0.126 nan 8.190 nan 0.000 0.424 268 P HA 0.173 nan 4.420 nan 0.000 0.253 268 P C -0.052 177.221 177.300 -0.044 0.000 1.508 268 P CA -0.023 62.996 63.100 -0.135 0.000 0.883 268 P CB 0.213 31.791 31.700 -0.203 0.000 1.519 269 L N -0.200 121.032 121.223 0.014 0.000 2.395 269 L HA 0.257 4.597 4.340 -0.000 0.000 0.269 269 L C 0.922 177.911 176.870 0.198 0.000 1.133 269 L CA -0.517 54.373 54.840 0.085 0.000 0.812 269 L CB 0.533 42.645 42.059 0.088 0.000 1.125 269 L HN 0.032 nan 8.230 nan 0.000 0.452 270 C N 1.226 120.632 119.300 0.176 0.000 2.345 270 C HA 0.469 4.929 4.460 -0.000 0.000 0.370 270 C C 0.635 175.757 174.990 0.220 0.000 1.209 270 C CA -0.801 58.365 59.018 0.248 0.000 2.133 270 C CB 1.496 29.263 27.740 0.045 0.000 2.293 270 C HN 0.739 nan 8.230 nan 0.000 0.544 271 R N 1.258 121.877 120.500 0.198 0.000 2.441 271 R HA 0.228 4.568 4.340 -0.000 0.000 0.284 271 R C -0.095 176.307 176.300 0.171 0.000 1.070 271 R CA -0.443 55.660 56.100 0.005 0.000 1.047 271 R CB 0.540 30.719 30.300 -0.202 0.000 1.016 271 R HN 0.538 nan 8.270 nan 0.000 0.477 272 K N 2.936 123.368 120.400 0.053 0.000 2.469 272 K HA 0.002 4.322 4.320 -0.000 0.000 0.274 272 K C -1.444 175.158 176.600 0.002 0.000 0.983 272 K CA -0.879 55.433 56.287 0.042 0.000 0.974 272 K CB 0.342 32.843 32.500 0.001 0.000 0.913 272 K HN 0.479 nan 8.250 nan 0.000 0.493 273 P HA 0.011 nan 4.420 nan 0.000 0.245 273 P C -0.179 177.075 177.300 -0.076 0.000 1.212 273 P CA 0.112 63.155 63.100 -0.094 0.000 0.774 273 P CB 0.119 31.740 31.700 -0.133 0.000 0.999 274 F N 1.329 121.306 119.950 0.045 0.000 2.578 274 F HA 0.331 4.858 4.527 -0.000 0.000 0.376 274 F C 1.836 177.660 175.800 0.041 0.000 1.085 274 F CA 0.413 58.445 58.000 0.052 0.000 1.260 274 F CB 0.111 39.168 39.000 0.095 0.000 1.095 274 F HN -0.082 nan 8.300 nan 0.000 0.573 275 G N 3.378 112.315 108.800 0.229 0.000 2.537 275 G HA2 0.599 4.559 3.960 -0.000 0.000 0.297 275 G HA3 0.599 4.559 3.960 -0.000 0.000 0.297 275 G C -2.571 172.409 174.900 0.134 0.000 1.310 275 G CA -1.272 43.911 45.100 0.139 0.000 1.027 275 G HN 0.424 nan 8.290 nan 0.000 0.505 276 P HA 0.278 nan 4.420 nan 0.000 0.277 276 P C -0.267 177.088 177.300 0.092 0.000 1.271 276 P CA -0.412 62.735 63.100 0.078 0.000 0.795 276 P CB 1.122 32.855 31.700 0.055 0.000 1.101 277 V N 1.531 121.498 119.914 0.088 0.000 2.637 277 V HA 0.003 4.123 4.120 -0.000 0.000 0.296 277 V C 1.018 177.205 176.094 0.154 0.000 1.046 277 V CA 0.097 62.477 62.300 0.134 0.000 1.066 277 V CB 0.078 31.978 31.823 0.128 0.000 0.968 277 V HN 0.610 nan 8.190 nan 0.000 0.483 278 D N 3.633 124.168 120.400 0.225 0.000 2.458 278 D HA -0.006 4.634 4.640 -0.000 0.000 0.243 278 D C 1.194 177.541 176.300 0.079 0.000 1.146 278 D CA 0.205 54.276 54.000 0.119 0.000 0.877 278 D CB 1.016 41.856 40.800 0.067 0.000 1.176 278 D HN 0.675 nan 8.370 nan 0.000 0.461 279 E N 2.615 122.832 120.200 0.029 0.000 2.267 279 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 279 E C 1.776 178.372 176.600 -0.007 0.000 0.998 279 E CA 0.930 57.350 56.400 0.034 0.000 0.830 279 E CB 0.051 29.765 29.700 0.022 0.000 0.751 279 E HN 0.605 nan 8.360 nan 0.000 0.491 280 K N 0.090 120.414 120.400 -0.126 0.000 2.280 280 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 280 K C 1.045 177.537 176.600 -0.179 0.000 1.047 280 K CA 1.254 57.420 56.287 -0.201 0.000 0.942 280 K CB -0.154 32.150 32.500 -0.327 0.000 0.739 280 K HN 0.156 nan 8.250 nan 0.000 0.457 281 Y N 1.399 121.729 120.300 0.049 0.000 2.511 281 Y HA 0.194 4.744 4.550 -0.000 0.000 0.279 281 Y C 1.802 177.748 175.900 0.076 0.000 1.157 281 Y CA -0.253 57.880 58.100 0.055 0.000 1.300 281 Y CB -0.101 38.393 38.460 0.057 0.000 1.052 281 Y HN -0.083 nan 8.280 nan 0.000 0.529 282 L N 0.284 121.638 121.223 0.217 0.000 2.042 282 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 282 L C -0.379 176.563 176.870 0.120 0.000 1.076 282 L CA 1.362 56.337 54.840 0.225 0.000 0.749 282 L CB -1.780 40.419 42.059 0.232 0.000 0.893 282 L HN 0.157 nan 8.230 nan 0.000 0.432 283 P HA -0.181 nan 4.420 nan 0.000 0.215 283 P C 1.324 178.630 177.300 0.010 0.000 1.153 283 P CA 1.360 64.463 63.100 0.005 0.000 0.853 283 P CB 0.062 31.770 31.700 0.014 0.000 0.788 284 E N -0.819 119.424 120.200 0.072 0.000 2.106 284 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 284 E C 1.975 178.617 176.600 0.070 0.000 0.984 284 E CA 0.799 57.244 56.400 0.074 0.000 0.806 284 E CB -0.550 29.222 29.700 0.119 0.000 0.750 284 E HN 0.223 nan 8.360 nan 0.000 0.458 285 L N 0.809 122.100 121.223 0.114 0.000 2.093 285 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 285 L C 2.560 179.487 176.870 0.094 0.000 1.085 285 L CA 1.046 55.979 54.840 0.155 0.000 0.755 285 L CB -0.250 41.967 42.059 0.264 0.000 0.904 285 L HN 0.021 nan 8.230 nan 0.000 0.435 286 K N 0.407 120.715 120.400 -0.153 0.000 2.057 286 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 286 K C 2.174 178.652 176.600 -0.204 0.000 1.050 286 K CA 1.241 57.207 56.287 -0.535 0.000 0.935 286 K CB -0.075 31.934 32.500 -0.819 0.000 0.715 286 K HN 0.250 nan 8.250 nan 0.000 0.439 287 A N 1.263 124.019 122.820 -0.106 0.000 1.933 287 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 287 A C 2.022 179.607 177.584 0.003 0.000 1.175 287 A CA 1.374 53.385 52.037 -0.044 0.000 0.628 287 A CB -0.606 18.383 19.000 -0.018 0.000 0.814 287 A HN 0.394 nan 8.150 nan 0.000 0.444 288 L N -0.183 121.058 121.223 0.029 0.000 2.017 288 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 288 L C 2.645 179.571 176.870 0.093 0.000 1.073 288 L CA 2.247 57.126 54.840 0.065 0.000 0.745 288 L CB -0.935 41.170 42.059 0.077 0.000 0.894 288 L HN 0.336 nan 8.230 nan 0.000 0.432 289 A N -0.847 122.033 122.820 0.101 0.000 1.883 289 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 289 A C 2.123 179.769 177.584 0.103 0.000 1.186 289 A CA 1.878 53.995 52.037 0.134 0.000 0.624 289 A CB -0.613 18.490 19.000 0.172 0.000 0.822 289 A HN 0.686 nan 8.150 nan 0.000 0.444 290 Q N -0.742 119.087 119.800 0.047 0.000 2.084 290 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 290 Q C 2.276 178.309 176.000 0.054 0.000 0.978 290 Q CA 1.668 57.491 55.803 0.033 0.000 0.844 290 Q CB -0.423 28.311 28.738 -0.006 0.000 0.898 290 Q HN 0.903 nan 8.270 nan 0.000 0.426 291 Q N 0.892 120.729 119.800 0.062 0.000 2.050 291 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 291 Q C 2.212 178.285 176.000 0.122 0.000 0.980 291 Q CA 1.033 56.881 55.803 0.074 0.000 0.840 291 Q CB -0.032 28.748 28.738 0.069 0.000 0.898 291 Q HN 0.365 nan 8.270 nan 0.000 0.424 292 L N -0.131 121.199 121.223 0.179 0.000 2.093 292 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 292 L C 2.635 179.645 176.870 0.233 0.000 1.085 292 L CA 0.936 55.965 54.840 0.315 0.000 0.755 292 L CB -0.294 42.005 42.059 0.400 0.000 0.904 292 L HN 0.358 nan 8.230 nan 0.000 0.435 293 M N -1.095 118.599 119.600 0.157 0.000 2.175 293 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 293 M C 2.294 178.599 176.300 0.009 0.000 1.063 293 M CA 1.369 56.720 55.300 0.085 0.000 1.119 293 M CB -0.223 32.427 32.600 0.082 0.000 1.377 293 M HN 0.237 nan 8.290 nan 0.000 0.415 294 Q N 0.035 119.849 119.800 0.022 0.000 2.172 294 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 294 Q C 1.707 177.689 176.000 -0.030 0.000 0.964 294 Q CA 1.274 57.074 55.803 -0.005 0.000 0.855 294 Q CB -0.436 28.308 28.738 0.010 0.000 0.918 294 Q HN 0.622 nan 8.270 nan 0.000 0.444 295 E N 0.742 120.940 120.200 -0.004 0.000 2.106 295 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 295 E C 0.320 176.803 176.600 -0.195 0.000 0.984 295 E CA 0.183 56.573 56.400 -0.017 0.000 0.806 295 E CB 0.293 30.079 29.700 0.143 0.000 0.750 295 E HN 0.207 nan 8.360 nan 0.000 0.458 296 R N 0.000 120.279 120.500 -0.368 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 296 R CA 0.000 55.734 56.100 -0.610 0.000 0.921 296 R CB 0.000 29.904 30.300 -0.661 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535