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 3eaj_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGAAALEDE ATPFDVVRQC DATA SEQUENCE SG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 G N 0.132 108.960 108.800 0.048 0.000 2.730 2 G HA2 0.301 4.259 3.960 -0.002 0.000 0.686 2 G HA3 0.301 4.259 3.960 -0.002 0.000 0.686 2 G C -1.074 173.911 174.900 0.140 0.000 1.343 2 G CA -0.303 44.839 45.100 0.069 0.000 0.826 2 G HN 1.837 nan 8.290 nan 0.000 0.582 3 F N 1.914 121.858 119.950 -0.009 0.000 2.612 3 F HA 0.755 5.280 4.527 -0.003 0.000 0.332 3 F C -0.018 175.805 175.800 0.039 0.000 1.167 3 F CA -1.055 56.947 58.000 0.002 0.000 0.970 3 F CB 1.342 40.336 39.000 -0.010 0.000 1.234 3 F HN 0.561 nan 8.300 nan 0.000 0.453 4 R N 4.284 124.389 120.500 -0.658 0.000 2.589 4 R HA 0.324 4.662 4.340 -0.002 0.000 0.293 4 R C -0.789 175.049 176.300 -0.768 0.000 0.963 4 R CA -0.995 54.813 56.100 -0.486 0.000 0.905 4 R CB 2.093 32.227 30.300 -0.277 0.000 1.144 4 R HN 0.683 nan 8.270 nan 0.000 0.459 5 K N 3.914 124.079 120.400 -0.391 0.000 2.315 5 K HA 0.199 4.518 4.320 -0.002 0.000 0.291 5 K C -0.231 176.216 176.600 -0.255 0.000 1.074 5 K CA 0.275 56.396 56.287 -0.276 0.000 0.936 5 K CB 0.377 32.822 32.500 -0.091 0.000 1.049 5 K HN 0.401 nan 8.250 nan 0.000 0.471 6 M N 2.160 121.574 119.600 -0.311 0.000 2.644 6 M HA 0.491 4.969 4.480 -0.002 0.000 0.316 6 M C -0.235 175.880 176.300 -0.308 0.000 1.200 6 M CA -0.991 54.143 55.300 -0.276 0.000 0.944 6 M CB 1.961 34.383 32.600 -0.298 0.000 1.691 6 M HN 0.446 nan 8.290 nan 0.000 0.471 7 A N 0.762 123.431 122.820 -0.251 0.000 2.269 7 A HA 0.825 5.144 4.320 -0.002 0.000 0.319 7 A C -0.941 176.487 177.584 -0.260 0.000 1.110 7 A CA -0.559 51.323 52.037 -0.259 0.000 0.847 7 A CB 0.423 19.328 19.000 -0.159 0.000 1.161 7 A HN 0.645 nan 8.150 nan 0.000 0.497 8 F N 0.469 120.369 119.950 -0.083 0.000 2.450 8 F HA 0.364 4.890 4.527 -0.002 0.000 0.339 8 F C -1.652 174.206 175.800 0.097 0.000 1.146 8 F CA -1.359 56.657 58.000 0.026 0.000 1.267 8 F CB 0.076 39.146 39.000 0.117 0.000 1.178 8 F HN 0.283 nan 8.300 nan 0.000 0.585 9 P HA 0.019 nan 4.420 nan 0.000 0.264 9 P C 0.004 177.445 177.300 0.236 0.000 1.193 9 P CA 0.158 63.371 63.100 0.189 0.000 0.763 9 P CB 0.517 32.295 31.700 0.130 0.000 0.810 10 S N 0.880 116.696 115.700 0.194 0.000 2.577 10 S HA 0.108 4.577 4.470 -0.002 0.000 0.219 10 S C 1.907 176.532 174.600 0.043 0.000 0.962 10 S CA 0.197 58.508 58.200 0.185 0.000 0.921 10 S CB -0.566 62.762 63.200 0.213 0.000 0.789 10 S HN 0.494 nan 8.310 nan 0.000 0.497 11 G N 2.867 111.689 108.800 0.037 0.000 2.459 11 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.217 11 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.217 11 G C 1.437 176.319 174.900 -0.030 0.000 1.183 11 G CA 0.655 45.761 45.100 0.010 0.000 0.776 11 G HN 0.545 nan 8.290 nan 0.000 0.552 12 K N -0.284 120.080 120.400 -0.061 0.000 2.209 12 K HA 0.011 4.329 4.320 -0.002 0.000 0.204 12 K C 2.386 178.914 176.600 -0.120 0.000 1.048 12 K CA 0.829 57.064 56.287 -0.087 0.000 0.940 12 K CB -0.014 32.426 32.500 -0.100 0.000 0.729 12 K HN 0.277 nan 8.250 nan 0.000 0.451 13 V N 0.664 120.459 119.914 -0.198 0.000 2.825 13 V HA -0.089 4.030 4.120 -0.002 0.000 0.246 13 V C 1.655 177.720 176.094 -0.048 0.000 1.068 13 V CA 1.088 63.270 62.300 -0.196 0.000 1.088 13 V CB -0.095 31.396 31.823 -0.553 0.000 0.733 13 V HN 0.238 nan 8.190 nan 0.000 0.468 14 E N 0.970 121.155 120.200 -0.024 0.000 2.160 14 E HA -0.166 4.182 4.350 -0.002 0.000 0.195 14 E C 1.999 178.617 176.600 0.029 0.000 0.991 14 E CA 1.237 57.652 56.400 0.026 0.000 0.810 14 E CB -0.289 29.432 29.700 0.035 0.000 0.742 14 E HN 0.614 nan 8.360 nan 0.000 0.466 15 G N -0.836 107.965 108.800 0.002 0.000 3.279 15 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.230 15 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.230 15 G C 0.660 175.544 174.900 -0.026 0.000 1.230 15 G CA -0.067 45.026 45.100 -0.011 0.000 0.891 15 G HN 0.251 nan 8.290 nan 0.000 0.518 16 C N -0.278 119.035 119.300 0.022 0.000 3.785 16 C HA 0.406 4.865 4.460 -0.002 0.000 0.312 16 C C 0.337 175.402 174.990 0.125 0.000 1.566 16 C CA -0.774 58.269 59.018 0.043 0.000 1.837 16 C CB -0.426 27.322 27.740 0.013 0.000 2.826 16 C HN 0.277 nan 8.230 nan 0.000 0.667 17 M N 2.719 122.387 119.600 0.114 0.000 2.146 17 M HA 0.488 4.967 4.480 -0.002 0.000 0.357 17 M C -0.067 176.315 176.300 0.136 0.000 1.261 17 M CA 0.145 55.510 55.300 0.109 0.000 1.106 17 M CB 0.390 33.042 32.600 0.087 0.000 1.612 17 M HN 0.236 nan 8.290 nan 0.000 0.470 18 V N 1.441 121.420 119.914 0.108 0.000 3.158 18 V HA 0.679 4.797 4.120 -0.002 0.000 0.311 18 V C -0.834 175.273 176.094 0.021 0.000 1.181 18 V CA -1.020 61.322 62.300 0.071 0.000 1.054 18 V CB 2.111 33.950 31.823 0.026 0.000 1.085 18 V HN 0.852 nan 8.190 nan 0.000 0.446 19 Q N 0.417 120.218 119.800 0.001 0.000 2.245 19 Q HA 0.759 5.098 4.340 -0.002 0.000 0.256 19 Q C -1.745 174.238 176.000 -0.029 0.000 0.942 19 Q CA -0.693 55.108 55.803 -0.002 0.000 0.896 19 Q CB 2.119 30.867 28.738 0.016 0.000 1.272 19 Q HN 0.803 nan 8.270 nan 0.000 0.442 20 V N 3.043 122.943 119.914 -0.023 0.000 2.482 20 V HA 0.408 4.527 4.120 -0.002 0.000 0.295 20 V C -0.758 175.343 176.094 0.012 0.000 1.026 20 V CA -0.690 61.597 62.300 -0.023 0.000 0.856 20 V CB 1.847 33.635 31.823 -0.059 0.000 1.001 20 V HN 0.869 nan 8.190 nan 0.000 0.424 21 T N 2.676 117.250 114.554 0.033 0.000 2.856 21 T HA 0.528 4.876 4.350 -0.002 0.000 0.283 21 T C -0.677 174.052 174.700 0.049 0.000 1.008 21 T CA -0.499 61.621 62.100 0.034 0.000 0.997 21 T CB 1.659 70.537 68.868 0.017 0.000 0.992 21 T HN 0.733 nan 8.240 nan 0.000 0.454 22 C N 3.247 122.562 119.300 0.025 0.000 3.027 22 C HA 0.676 5.134 4.460 -0.002 0.000 0.350 22 C C 1.102 176.067 174.990 -0.041 0.000 1.042 22 C CA 0.735 59.736 59.018 -0.029 0.000 1.350 22 C CB -1.149 26.612 27.740 0.034 0.000 1.809 22 C HN 1.349 nan 8.230 nan 0.000 0.513 23 G N 4.293 113.057 108.800 -0.060 0.000 2.536 23 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.277 23 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.277 23 G C 0.958 175.850 174.900 -0.014 0.000 1.155 23 G CA 0.890 45.965 45.100 -0.042 0.000 0.960 23 G HN 1.527 nan 8.290 nan 0.000 0.544 24 T N 0.922 115.475 114.554 -0.001 0.000 3.163 24 T HA 0.501 4.850 4.350 -0.002 0.000 0.252 24 T C 0.511 175.227 174.700 0.027 0.000 1.056 24 T CA 1.609 63.716 62.100 0.011 0.000 0.947 24 T CB -0.462 68.413 68.868 0.012 0.000 1.016 24 T HN 0.819 nan 8.240 nan 0.000 0.554 25 T N 1.698 116.270 114.554 0.029 0.000 2.824 25 T HA 0.579 4.928 4.350 -0.002 0.000 0.282 25 T C -0.749 173.975 174.700 0.041 0.000 0.993 25 T CA -0.487 61.641 62.100 0.047 0.000 0.967 25 T CB 1.852 70.757 68.868 0.062 0.000 0.960 25 T HN 0.079 nan 8.240 nan 0.000 0.441 26 T N 3.963 118.546 114.554 0.049 0.000 2.876 26 T HA 0.764 5.112 4.350 -0.002 0.000 0.289 26 T C -1.002 173.723 174.700 0.042 0.000 1.014 26 T CA -0.691 61.434 62.100 0.041 0.000 0.986 26 T CB 1.084 69.980 68.868 0.048 0.000 1.021 26 T HN 0.545 nan 8.240 nan 0.000 0.458 27 L N 0.404 121.634 121.223 0.012 0.000 2.828 27 L HA 0.720 5.058 4.340 -0.002 0.000 0.264 27 L C -1.015 175.841 176.870 -0.022 0.000 1.106 27 L CA -1.137 53.700 54.840 -0.004 0.000 0.955 27 L CB 0.637 42.662 42.059 -0.057 0.000 1.558 27 L HN 0.345 nan 8.230 nan 0.000 0.386 28 N N -0.450 118.227 118.700 -0.038 0.000 2.492 28 N HA 0.734 5.473 4.740 -0.002 0.000 0.289 28 N C -0.561 174.914 175.510 -0.057 0.000 1.133 28 N CA 0.065 53.097 53.050 -0.030 0.000 0.961 28 N CB 1.893 40.371 38.487 -0.016 0.000 1.186 28 N HN 1.012 nan 8.380 nan 0.000 0.493 29 G N 0.025 108.804 108.800 -0.035 0.000 2.619 29 G HA2 0.474 4.432 3.960 -0.002 0.000 0.296 29 G HA3 0.474 4.432 3.960 -0.002 0.000 0.296 29 G C -1.433 173.470 174.900 0.006 0.000 1.334 29 G CA -0.461 44.614 45.100 -0.043 0.000 0.934 29 G HN 0.362 nan 8.290 nan 0.000 0.476 30 L N 1.553 122.784 121.223 0.013 0.000 2.298 30 L HA 0.494 4.832 4.340 -0.002 0.000 0.284 30 L C -1.443 175.526 176.870 0.164 0.000 1.013 30 L CA -0.749 54.097 54.840 0.009 0.000 0.824 30 L CB 1.267 43.204 42.059 -0.203 0.000 1.221 30 L HN 0.683 nan 8.230 nan 0.000 0.418 31 W N 8.415 129.679 121.300 -0.061 0.000 2.298 31 W HA 0.497 5.155 4.660 -0.003 0.000 0.327 31 W C -1.717 174.775 176.519 -0.045 0.000 0.988 31 W CA -1.232 56.088 57.345 -0.041 0.000 1.448 31 W CB 0.370 29.807 29.460 -0.039 0.000 1.243 31 W HN 0.301 nan 8.180 nan 0.000 0.388 32 L N 8.013 129.329 121.223 0.156 0.000 2.325 32 L HA 0.308 4.647 4.340 -0.002 0.000 0.281 32 L C 0.395 177.328 176.870 0.104 0.000 1.004 32 L CA -0.735 54.076 54.840 -0.049 0.000 0.823 32 L CB 1.507 43.357 42.059 -0.349 0.000 1.236 32 L HN 0.369 nan 8.230 nan 0.000 0.415 33 D N 1.792 122.204 120.400 0.020 0.000 3.528 33 D HA -0.267 4.372 4.640 -0.002 0.000 0.163 33 D C 0.276 176.702 176.300 0.211 0.000 1.069 33 D CA 1.869 55.920 54.000 0.084 0.000 1.082 33 D CB -0.289 40.596 40.800 0.141 0.000 0.538 33 D HN 0.926 nan 8.370 nan 0.000 0.579 34 D N 0.478 121.003 120.400 0.208 0.000 2.587 34 D HA 0.204 4.842 4.640 -0.002 0.000 0.233 34 D C -0.511 175.859 176.300 0.116 0.000 1.213 34 D CA -0.009 54.132 54.000 0.235 0.000 0.827 34 D CB -0.187 40.691 40.800 0.128 0.000 1.006 34 D HN 0.132 nan 8.370 nan 0.000 0.490 35 T N -0.232 114.397 114.554 0.126 0.000 2.848 35 T HA 0.402 4.750 4.350 -0.002 0.000 0.285 35 T C -0.512 174.109 174.700 -0.132 0.000 0.995 35 T CA -0.588 61.435 62.100 -0.129 0.000 0.970 35 T CB 2.320 71.000 68.868 -0.313 0.000 0.976 35 T HN -0.117 nan 8.240 nan 0.000 0.441 36 V N 4.266 124.007 119.914 -0.288 0.000 2.394 36 V HA 0.433 4.551 4.120 -0.002 0.000 0.282 36 V C -1.061 174.821 176.094 -0.354 0.000 1.031 36 V CA -0.759 61.406 62.300 -0.225 0.000 0.881 36 V CB 0.560 32.224 31.823 -0.266 0.000 0.982 36 V HN 0.805 nan 8.190 nan 0.000 0.451 37 Y N 3.978 124.202 120.300 -0.126 0.000 2.342 37 Y HA 0.670 5.218 4.550 -0.003 0.000 0.334 37 Y C 0.530 176.309 175.900 -0.201 0.000 1.067 37 Y CA -0.590 57.407 58.100 -0.172 0.000 1.128 37 Y CB 1.663 40.001 38.460 -0.204 0.000 1.200 37 Y HN 0.849 nan 8.280 nan 0.000 0.464 38 C N 1.205 120.454 119.300 -0.084 0.000 3.318 38 C HA 0.716 5.174 4.460 -0.002 0.000 0.322 38 C C -3.029 171.826 174.990 -0.225 0.000 1.398 38 C CA -2.886 56.030 59.018 -0.170 0.000 1.339 38 C CB 1.716 29.347 27.740 -0.182 0.000 1.668 38 C HN 0.501 nan 8.230 nan 0.000 0.462 39 P HA 0.265 nan 4.420 nan 0.000 0.271 39 P C 0.634 177.776 177.300 -0.264 0.000 1.216 39 P CA -0.051 62.786 63.100 -0.437 0.000 0.771 39 P CB 0.439 31.619 31.700 -0.867 0.000 0.864 40 R N 3.607 124.047 120.500 -0.100 0.000 2.237 40 R HA -0.129 4.210 4.340 -0.002 0.000 0.219 40 R C 1.436 177.802 176.300 0.110 0.000 1.080 40 R CA 1.140 57.206 56.100 -0.058 0.000 0.995 40 R CB -0.874 29.332 30.300 -0.157 0.000 0.875 40 R HN 0.607 nan 8.270 nan 0.000 0.462 41 H N 0.174 119.346 119.070 0.170 0.000 2.556 41 H HA 0.069 4.623 4.556 -0.002 0.000 0.273 41 H C 1.380 176.817 175.328 0.182 0.000 1.030 41 H CA 0.445 56.693 56.048 0.333 0.000 1.156 41 H CB 0.157 30.110 29.762 0.318 0.000 1.326 41 H HN 0.135 nan 8.280 nan 0.000 0.609 42 V N 2.195 122.028 119.914 -0.136 0.000 3.078 42 V HA -0.136 3.983 4.120 -0.002 0.000 0.265 42 V C 1.837 177.986 176.094 0.092 0.000 1.122 42 V CA 1.231 63.493 62.300 -0.063 0.000 1.141 42 V CB -0.724 31.056 31.823 -0.072 0.000 0.735 42 V HN 0.634 nan 8.190 nan 0.000 0.498 43 I N -2.540 118.128 120.570 0.163 0.000 3.874 43 I HA 0.357 4.525 4.170 -0.002 0.000 0.331 43 I C 0.155 176.336 176.117 0.107 0.000 1.489 43 I CA -0.472 60.913 61.300 0.142 0.000 1.187 43 I CB -0.565 37.548 38.000 0.188 0.000 1.150 43 I HN 0.114 nan 8.210 nan 0.000 0.412 44 C N -0.167 119.213 119.300 0.133 0.000 2.719 44 C HA 0.762 5.220 4.460 -0.002 0.000 0.327 44 C C 0.295 175.329 174.990 0.073 0.000 1.238 44 C CA -0.345 58.724 59.018 0.085 0.000 1.727 44 C CB 1.866 29.673 27.740 0.112 0.000 2.256 44 C HN 0.503 nan 8.230 nan 0.000 0.489 45 T N 0.385 114.959 114.554 0.034 0.000 2.991 45 T HA 0.544 4.893 4.350 -0.002 0.000 0.303 45 T C 0.473 175.184 174.700 0.018 0.000 1.015 45 T CA 1.033 63.150 62.100 0.029 0.000 1.007 45 T CB 1.020 69.895 68.868 0.012 0.000 1.034 45 T HN 1.742 nan 8.240 nan 0.000 0.446 46 A N 3.992 126.828 122.820 0.026 0.000 4.989 46 A HA -0.281 4.038 4.320 -0.002 0.000 0.363 46 A C 1.755 179.343 177.584 0.006 0.000 1.592 46 A CA 2.529 54.576 52.037 0.017 0.000 0.704 46 A CB -1.786 17.222 19.000 0.013 0.000 1.532 46 A HN 0.991 nan 8.150 nan 0.000 0.440 47 E N -0.122 120.078 120.200 -0.001 0.000 2.435 47 E HA -0.102 4.247 4.350 -0.002 0.000 0.195 47 E C 1.103 177.690 176.600 -0.022 0.000 1.029 47 E CA 1.148 57.542 56.400 -0.009 0.000 0.865 47 E CB -0.376 29.318 29.700 -0.009 0.000 0.833 47 E HN 0.638 nan 8.360 nan 0.000 0.510 48 D N 0.878 121.262 120.400 -0.026 0.000 2.158 48 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 48 D C 1.651 177.912 176.300 -0.065 0.000 0.995 48 D CA 1.117 55.085 54.000 -0.053 0.000 0.846 48 D CB 0.006 40.777 40.800 -0.048 0.000 0.941 48 D HN 0.226 nan 8.370 nan 0.000 0.456 49 M N -0.060 119.523 119.600 -0.029 0.000 2.394 49 M HA 0.015 4.493 4.480 -0.002 0.000 0.264 49 M C 2.016 178.305 176.300 -0.019 0.000 1.073 49 M CA 0.468 55.757 55.300 -0.019 0.000 1.111 49 M CB -0.610 31.986 32.600 -0.007 0.000 1.401 49 M HN 0.067 nan 8.290 nan 0.000 0.448 50 L N -0.805 120.406 121.223 -0.020 0.000 2.275 50 L HA -0.098 4.240 4.340 -0.002 0.000 0.215 50 L C 0.483 177.342 176.870 -0.018 0.000 1.119 50 L CA 0.743 55.575 54.840 -0.015 0.000 0.790 50 L CB -0.382 41.670 42.059 -0.012 0.000 0.919 50 L HN 0.355 nan 8.230 nan 0.000 0.443 51 N N -0.863 117.816 118.700 -0.034 0.000 2.926 51 N HA 0.149 4.888 4.740 -0.002 0.000 0.201 51 N C -2.795 172.669 175.510 -0.078 0.000 1.419 51 N CA -0.819 52.209 53.050 -0.037 0.000 0.838 51 N CB 0.622 39.093 38.487 -0.026 0.000 1.534 51 N HN -0.185 nan 8.380 nan 0.000 0.569 52 P HA 0.237 nan 4.420 nan 0.000 0.276 52 P C -0.716 176.432 177.300 -0.253 0.000 1.235 52 P CA -0.140 62.769 63.100 -0.318 0.000 0.772 52 P CB 0.560 31.847 31.700 -0.689 0.000 0.871 53 N N 2.606 121.181 118.700 -0.209 0.000 2.546 53 N HA 0.097 4.836 4.740 -0.002 0.000 0.238 53 N C 0.265 175.724 175.510 -0.085 0.000 0.984 53 N CA -0.249 52.750 53.050 -0.084 0.000 0.935 53 N CB 0.304 38.776 38.487 -0.025 0.000 1.122 53 N HN 0.274 nan 8.380 nan 0.000 0.510 54 Y N 2.064 122.394 120.300 0.050 0.000 2.293 54 Y HA -0.138 4.411 4.550 -0.002 0.000 0.291 54 Y C 1.762 177.698 175.900 0.061 0.000 1.137 54 Y CA 1.025 59.163 58.100 0.063 0.000 1.202 54 Y CB 0.349 38.853 38.460 0.075 0.000 0.990 54 Y HN 0.506 nan 8.280 nan 0.000 0.537 55 E N 0.278 120.591 120.200 0.189 0.000 2.038 55 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 55 E C 1.747 178.401 176.600 0.090 0.000 1.000 55 E CA 1.711 58.185 56.400 0.124 0.000 0.803 55 E CB -0.445 29.309 29.700 0.090 0.000 0.750 55 E HN 0.332 nan 8.360 nan 0.000 0.448 56 D N -0.143 120.292 120.400 0.058 0.000 2.092 56 D HA -0.130 4.508 4.640 -0.002 0.000 0.193 56 D C 1.865 178.184 176.300 0.032 0.000 0.994 56 D CA 0.860 54.880 54.000 0.033 0.000 0.828 56 D CB -0.154 40.651 40.800 0.008 0.000 0.963 56 D HN 0.079 nan 8.370 nan 0.000 0.450 57 L N -0.246 120.989 121.223 0.020 0.000 2.083 57 L HA -0.153 4.185 4.340 -0.002 0.000 0.209 57 L C 2.226 179.132 176.870 0.060 0.000 1.083 57 L CA 0.513 55.361 54.840 0.013 0.000 0.752 57 L CB -0.244 41.794 42.059 -0.033 0.000 0.899 57 L HN 0.148 nan 8.230 nan 0.000 0.433 58 L N -0.864 120.429 121.223 0.117 0.000 2.307 58 L HA -0.033 4.306 4.340 -0.002 0.000 0.211 58 L C 2.071 179.036 176.870 0.158 0.000 1.099 58 L CA 1.094 56.033 54.840 0.165 0.000 0.816 58 L CB -0.188 42.008 42.059 0.227 0.000 0.952 58 L HN 0.042 nan 8.230 nan 0.000 0.455 59 I N 0.203 120.845 120.570 0.119 0.000 2.493 59 I HA -0.163 4.005 4.170 -0.002 0.000 0.254 59 I C 1.920 178.083 176.117 0.077 0.000 1.160 59 I CA 1.208 62.572 61.300 0.105 0.000 1.445 59 I CB -0.487 37.556 38.000 0.072 0.000 1.086 59 I HN 0.257 nan 8.210 nan 0.000 0.433 60 R N 0.868 121.395 120.500 0.045 0.000 2.423 60 R HA 0.138 4.476 4.340 -0.002 0.000 0.248 60 R C -0.181 176.106 176.300 -0.022 0.000 1.019 60 R CA 0.114 56.221 56.100 0.011 0.000 1.119 60 R CB -0.107 30.190 30.300 -0.005 0.000 1.176 60 R HN 0.140 nan 8.270 nan 0.000 0.526 61 K N 0.652 121.043 120.400 -0.015 0.000 2.482 61 K HA 0.386 4.704 4.320 -0.002 0.000 0.257 61 K C -0.443 176.117 176.600 -0.067 0.000 0.969 61 K CA -0.595 55.615 56.287 -0.127 0.000 0.842 61 K CB 2.289 34.636 32.500 -0.255 0.000 1.359 61 K HN 0.027 nan 8.250 nan 0.000 0.441 62 S N -0.368 115.256 115.700 -0.126 0.000 2.704 62 S HA 0.328 4.797 4.470 -0.002 0.000 0.296 62 S C 0.666 175.207 174.600 -0.098 0.000 1.138 62 S CA -0.782 57.437 58.200 0.031 0.000 0.875 62 S CB 1.163 64.496 63.200 0.221 0.000 1.151 62 S HN 0.486 nan 8.310 nan 0.000 0.500 63 N N 1.272 119.974 118.700 0.003 0.000 2.144 63 N HA -0.211 4.528 4.740 -0.002 0.000 0.195 63 N C 1.131 176.548 175.510 -0.155 0.000 1.006 63 N CA 2.214 55.231 53.050 -0.055 0.000 0.880 63 N CB -0.900 37.439 38.487 -0.247 0.000 1.018 63 N HN 0.794 nan 8.380 nan 0.000 0.443 64 H N -0.903 118.169 119.070 0.003 0.000 2.556 64 H HA 0.156 4.711 4.556 -0.002 0.000 0.268 64 H C 1.350 176.599 175.328 -0.131 0.000 0.996 64 H CA 0.794 56.818 56.048 -0.041 0.000 1.157 64 H CB -0.045 29.695 29.762 -0.036 0.000 1.355 64 H HN 0.230 nan 8.280 nan 0.000 0.597 65 S N -0.117 115.456 115.700 -0.212 0.000 2.605 65 S HA 0.132 4.601 4.470 -0.002 0.000 0.217 65 S C -0.198 174.033 174.600 -0.615 0.000 0.958 65 S CA -0.423 57.524 58.200 -0.422 0.000 0.919 65 S CB -0.287 62.594 63.200 -0.531 0.000 0.780 65 S HN 0.103 nan 8.310 nan 0.000 0.507 66 F N 1.902 121.794 119.950 -0.096 0.000 2.430 66 F HA 0.532 5.058 4.527 -0.002 0.000 0.362 66 F C -0.421 175.323 175.800 -0.093 0.000 1.103 66 F CA -1.412 56.525 58.000 -0.106 0.000 1.045 66 F CB 1.147 40.062 39.000 -0.141 0.000 1.276 66 F HN 0.026 nan 8.300 nan 0.000 0.444 67 L N 5.692 126.957 121.223 0.070 0.000 2.290 67 L HA 0.737 5.076 4.340 -0.002 0.000 0.284 67 L C -0.528 176.341 176.870 -0.001 0.000 1.078 67 L CA -0.487 54.365 54.840 0.019 0.000 0.815 67 L CB 1.024 43.083 42.059 0.001 0.000 1.162 67 L HN 0.413 nan 8.230 nan 0.000 0.435 68 V N 3.848 123.730 119.914 -0.052 0.000 2.588 68 V HA 0.644 4.763 4.120 -0.002 0.000 0.304 68 V C -1.033 174.988 176.094 -0.121 0.000 1.042 68 V CA -0.429 61.809 62.300 -0.104 0.000 0.877 68 V CB 1.876 33.589 31.823 -0.185 0.000 0.996 68 V HN 0.868 nan 8.190 nan 0.000 0.425 69 Q N 4.463 124.207 119.800 -0.093 0.000 2.327 69 Q HA 0.729 5.068 4.340 -0.002 0.000 0.270 69 Q C -0.376 175.594 176.000 -0.051 0.000 1.022 69 Q CA -0.595 55.168 55.803 -0.067 0.000 0.773 69 Q CB 2.276 31.002 28.738 -0.021 0.000 1.251 69 Q HN 1.128 nan 8.270 nan 0.000 0.457 70 A N 2.511 125.298 122.820 -0.055 0.000 2.527 70 A HA 0.623 4.941 4.320 -0.002 0.000 0.313 70 A C 1.016 178.658 177.584 0.096 0.000 1.410 70 A CA 0.653 52.734 52.037 0.073 0.000 1.060 70 A CB -0.639 18.475 19.000 0.191 0.000 1.137 70 A HN 1.004 nan 8.150 nan 0.000 0.542 71 G N 3.143 111.997 108.800 0.089 0.000 2.559 71 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.282 71 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.282 71 G C 0.573 175.502 174.900 0.048 0.000 1.177 71 G CA 0.775 45.918 45.100 0.071 0.000 0.960 71 G HN 1.627 nan 8.290 nan 0.000 0.540 72 N N 0.430 119.156 118.700 0.042 0.000 2.171 72 N HA 0.353 5.091 4.740 -0.002 0.000 0.212 72 N C 0.894 176.417 175.510 0.023 0.000 1.184 72 N CA 0.913 53.980 53.050 0.029 0.000 0.888 72 N CB 0.160 38.664 38.487 0.029 0.000 1.038 72 N HN 0.774 nan 8.380 nan 0.000 0.517 73 V N 0.778 120.709 119.914 0.028 0.000 3.857 73 V HA 0.143 4.261 4.120 -0.002 0.000 0.275 73 V C 0.269 176.359 176.094 -0.008 0.000 0.992 73 V CA -0.122 62.189 62.300 0.019 0.000 0.998 73 V CB 0.193 32.040 31.823 0.040 0.000 1.234 73 V HN 0.292 nan 8.190 nan 0.000 0.438 74 Q N 0.172 119.955 119.800 -0.027 0.000 2.313 74 Q HA 0.473 4.811 4.340 -0.002 0.000 0.260 74 Q C -1.765 174.177 176.000 -0.096 0.000 0.972 74 Q CA -0.525 55.241 55.803 -0.061 0.000 0.886 74 Q CB 2.194 30.910 28.738 -0.037 0.000 1.373 74 Q HN 0.497 nan 8.270 nan 0.000 0.416 75 L N 1.380 122.497 121.223 -0.177 0.000 2.375 75 L HA 0.551 4.890 4.340 -0.002 0.000 0.271 75 L C 0.267 177.050 176.870 -0.145 0.000 1.107 75 L CA -0.638 54.072 54.840 -0.217 0.000 0.806 75 L CB 0.760 42.558 42.059 -0.434 0.000 1.146 75 L HN 0.356 nan 8.230 nan 0.000 0.447 76 R N 1.503 121.939 120.500 -0.107 0.000 2.207 76 R HA 0.337 4.675 4.340 -0.002 0.000 0.334 76 R C -0.703 175.541 176.300 -0.093 0.000 1.013 76 R CA -0.443 55.613 56.100 -0.072 0.000 0.858 76 R CB 1.537 31.816 30.300 -0.036 0.000 1.094 76 R HN 0.483 nan 8.270 nan 0.000 0.457 77 V N 7.433 127.291 119.914 -0.093 0.000 2.508 77 V HA 0.195 4.314 4.120 -0.002 0.000 0.281 77 V C 0.546 176.584 176.094 -0.093 0.000 1.041 77 V CA 0.177 62.416 62.300 -0.101 0.000 1.016 77 V CB 0.692 32.468 31.823 -0.077 0.000 0.984 77 V HN 0.858 nan 8.190 nan 0.000 0.478 78 I N 4.612 125.134 120.570 -0.081 0.000 3.817 78 I HA 0.831 5.000 4.170 -0.002 0.000 0.325 78 I C 0.282 176.370 176.117 -0.048 0.000 1.550 78 I CA 0.073 61.333 61.300 -0.067 0.000 1.100 78 I CB 0.332 38.304 38.000 -0.047 0.000 1.216 78 I HN 0.788 nan 8.210 nan 0.000 0.481 79 G N 1.503 110.283 108.800 -0.032 0.000 2.473 79 G HA2 0.434 4.393 3.960 -0.002 0.000 0.298 79 G HA3 0.434 4.393 3.960 -0.002 0.000 0.298 79 G C -1.717 173.184 174.900 0.001 0.000 1.575 79 G CA -0.501 44.580 45.100 -0.032 0.000 0.846 79 G HN 0.517 nan 8.290 nan 0.000 0.585 80 H N -1.281 117.734 119.070 -0.092 0.000 3.016 80 H HA 0.887 5.442 4.556 -0.002 0.000 0.362 80 H C -0.544 174.733 175.328 -0.086 0.000 1.233 80 H CA -0.485 55.480 56.048 -0.138 0.000 1.124 80 H CB 1.842 31.521 29.762 -0.138 0.000 1.850 80 H HN 1.475 nan 8.280 nan 0.000 0.549 81 S N 1.546 117.210 115.700 -0.059 0.000 2.627 81 S HA 0.400 4.869 4.470 -0.002 0.000 0.268 81 S C -1.160 173.428 174.600 -0.020 0.000 1.130 81 S CA -1.107 57.052 58.200 -0.068 0.000 0.819 81 S CB 1.925 65.067 63.200 -0.098 0.000 1.100 81 S HN 0.782 nan 8.310 nan 0.000 0.465 82 M N 2.244 121.842 119.600 -0.004 0.000 2.022 82 M HA 0.393 4.871 4.480 -0.002 0.000 0.298 82 M C -1.061 175.232 176.300 -0.011 0.000 0.909 82 M CA -0.202 55.097 55.300 -0.001 0.000 0.914 82 M CB 1.451 34.070 32.600 0.033 0.000 1.486 82 M HN 0.883 nan 8.290 nan 0.000 0.415 83 Q N 4.989 124.779 119.800 -0.016 0.000 2.349 83 Q HA 0.231 4.569 4.340 -0.002 0.000 0.254 83 Q C 0.064 176.042 176.000 -0.037 0.000 0.980 83 Q CA 0.011 55.807 55.803 -0.011 0.000 0.924 83 Q CB 0.631 29.381 28.738 0.019 0.000 1.209 83 Q HN 0.945 nan 8.270 nan 0.000 0.445 84 N N 1.998 120.673 118.700 -0.040 0.000 1.613 84 N HA -0.315 4.423 4.740 -0.002 0.000 0.146 84 N C 0.246 175.699 175.510 -0.094 0.000 0.527 84 N CA 2.188 55.202 53.050 -0.060 0.000 1.174 84 N CB -1.261 37.182 38.487 -0.074 0.000 1.340 84 N HN 0.710 nan 8.380 nan 0.000 0.437 85 C N 1.558 120.784 119.300 -0.123 0.000 2.780 85 C HA 0.507 4.966 4.460 -0.002 0.000 0.287 85 C C 0.860 175.813 174.990 -0.062 0.000 1.288 85 C CA -0.518 58.414 59.018 -0.144 0.000 1.713 85 C CB -1.296 26.323 27.740 -0.202 0.000 1.955 85 C HN 0.192 nan 8.230 nan 0.000 0.613 86 L N 0.564 121.746 121.223 -0.068 0.000 2.334 86 L HA 0.532 4.871 4.340 -0.002 0.000 0.272 86 L C -0.292 176.540 176.870 -0.063 0.000 1.020 86 L CA -0.492 54.319 54.840 -0.048 0.000 0.812 86 L CB 1.246 43.289 42.059 -0.027 0.000 1.264 86 L HN 0.030 nan 8.230 nan 0.000 0.439 87 L N 2.542 123.707 121.223 -0.097 0.000 2.275 87 L HA 0.440 4.778 4.340 -0.002 0.000 0.288 87 L C -0.315 176.443 176.870 -0.186 0.000 1.046 87 L CA -0.515 54.237 54.840 -0.146 0.000 0.805 87 L CB 1.286 43.204 42.059 -0.236 0.000 1.193 87 L HN 0.576 nan 8.230 nan 0.000 0.426 88 R N 5.372 125.757 120.500 -0.192 0.000 2.215 88 R HA 0.479 4.817 4.340 -0.002 0.000 0.337 88 R C -1.077 175.047 176.300 -0.293 0.000 1.010 88 R CA -0.419 55.501 56.100 -0.299 0.000 0.871 88 R CB 0.870 31.037 30.300 -0.222 0.000 1.134 88 R HN 0.498 nan 8.270 nan 0.000 0.477 89 L N 4.362 125.370 121.223 -0.359 0.000 2.276 89 L HA 0.377 4.715 4.340 -0.002 0.000 0.286 89 L C 0.084 176.802 176.870 -0.253 0.000 1.024 89 L CA -1.092 53.564 54.840 -0.306 0.000 0.826 89 L CB 0.778 42.611 42.059 -0.376 0.000 1.211 89 L HN 0.256 nan 8.230 nan 0.000 0.422 90 K N 3.226 123.519 120.400 -0.177 0.000 2.382 90 K HA 0.403 4.722 4.320 -0.002 0.000 0.275 90 K C -0.144 176.380 176.600 -0.127 0.000 1.009 90 K CA -0.184 56.026 56.287 -0.128 0.000 0.970 90 K CB 1.708 34.157 32.500 -0.084 0.000 0.934 90 K HN 0.448 nan 8.250 nan 0.000 0.479 91 V N -1.470 118.380 119.914 -0.106 0.000 3.040 91 V HA 0.235 4.354 4.120 -0.002 0.000 0.312 91 V C 0.964 177.030 176.094 -0.046 0.000 1.115 91 V CA -0.962 61.264 62.300 -0.122 0.000 0.998 91 V CB 1.836 33.509 31.823 -0.251 0.000 1.042 91 V HN 0.701 nan 8.190 nan 0.000 0.433 92 D N 1.149 121.523 120.400 -0.043 0.000 2.104 92 D HA -0.114 4.524 4.640 -0.002 0.000 0.194 92 D C 0.828 177.156 176.300 0.047 0.000 0.994 92 D CA 1.620 55.619 54.000 -0.000 0.000 0.830 92 D CB -0.762 40.036 40.800 -0.004 0.000 0.959 92 D HN 0.661 nan 8.370 nan 0.000 0.452 93 T N 0.364 114.960 114.554 0.069 0.000 2.832 93 T HA 0.311 4.660 4.350 -0.002 0.000 0.296 93 T C -0.001 174.915 174.700 0.359 0.000 0.968 93 T CA -0.517 61.701 62.100 0.197 0.000 1.107 93 T CB 1.467 70.489 68.868 0.257 0.000 0.916 93 T HN 0.035 nan 8.240 nan 0.000 0.517 94 S N 2.379 118.248 115.700 0.281 0.000 2.525 94 S HA 0.249 4.718 4.470 -0.002 0.000 0.278 94 S C 0.191 174.860 174.600 0.115 0.000 1.234 94 S CA -0.848 57.499 58.200 0.245 0.000 1.058 94 S CB 0.213 63.477 63.200 0.106 0.000 0.983 94 S HN 0.669 nan 8.310 nan 0.000 0.495 95 N N 4.949 123.493 118.700 -0.260 0.000 2.431 95 N HA 0.204 4.943 4.740 -0.002 0.000 0.265 95 N C -1.298 173.931 175.510 -0.469 0.000 1.184 95 N CA -1.866 50.597 53.050 -0.979 0.000 0.943 95 N CB 1.142 38.458 38.487 -1.953 0.000 1.080 95 N HN 0.346 nan 8.380 nan 0.000 0.477 96 P HA -0.110 nan 4.420 nan 0.000 0.219 96 P C -0.050 177.151 177.300 -0.165 0.000 1.150 96 P CA 1.300 64.298 63.100 -0.171 0.000 0.814 96 P CB 0.291 31.927 31.700 -0.105 0.000 0.787 97 K N -0.188 120.078 120.400 -0.224 0.000 2.551 97 K HA 0.133 4.451 4.320 -0.002 0.000 0.204 97 K C 0.213 176.723 176.600 -0.149 0.000 1.033 97 K CA 0.017 56.210 56.287 -0.156 0.000 1.187 97 K CB -0.398 32.018 32.500 -0.139 0.000 0.900 97 K HN 0.043 nan 8.250 nan 0.000 0.499 98 T N 3.932 118.384 114.554 -0.169 0.000 2.817 98 T HA 0.109 4.457 4.350 -0.002 0.000 0.295 98 T C -2.118 172.586 174.700 0.008 0.000 0.958 98 T CA -0.972 61.073 62.100 -0.092 0.000 1.157 98 T CB 0.556 69.376 68.868 -0.081 0.000 0.898 98 T HN 0.102 nan 8.240 nan 0.000 0.536 99 P HA 0.357 nan 4.420 nan 0.000 0.283 99 P C -0.562 176.829 177.300 0.151 0.000 1.271 99 P CA -1.007 62.143 63.100 0.083 0.000 0.841 99 P CB 0.693 32.431 31.700 0.063 0.000 1.122 100 K N 1.427 121.858 120.400 0.053 0.000 2.436 100 K HA 0.169 4.487 4.320 -0.002 0.000 0.282 100 K C -0.193 176.444 176.600 0.062 0.000 1.044 100 K CA 0.545 56.825 56.287 -0.011 0.000 1.028 100 K CB -0.368 32.108 32.500 -0.040 0.000 0.919 100 K HN 0.562 nan 8.250 nan 0.000 0.474 101 Y N 0.188 120.478 120.300 -0.017 0.000 2.715 101 Y HA 0.626 5.174 4.550 -0.002 0.000 0.331 101 Y C -0.968 174.918 175.900 -0.023 0.000 1.197 101 Y CA -1.432 56.680 58.100 0.021 0.000 1.079 101 Y CB 1.445 40.021 38.460 0.192 0.000 1.298 101 Y HN 0.576 nan 8.280 nan 0.000 0.477 102 K N 0.157 120.760 120.400 0.339 0.000 2.672 102 K HA 0.522 4.840 4.320 -0.002 0.000 0.295 102 K C -2.284 174.587 176.600 0.452 0.000 1.042 102 K CA -0.838 55.540 56.287 0.152 0.000 0.869 102 K CB 1.567 34.067 32.500 -0.000 0.000 1.541 102 K HN 0.710 nan 8.250 nan 0.000 0.396 103 F N 1.501 121.581 119.950 0.216 0.000 2.458 103 F HA 0.530 5.056 4.527 -0.002 0.000 0.336 103 F C 0.052 175.911 175.800 0.099 0.000 1.114 103 F CA -1.224 56.870 58.000 0.156 0.000 0.987 103 F CB 2.361 41.400 39.000 0.066 0.000 1.130 103 F HN 0.399 nan 8.300 nan 0.000 0.458 104 V N 1.464 121.552 119.914 0.291 0.000 2.962 104 V HA 0.623 4.741 4.120 -0.002 0.000 0.313 104 V C -1.068 175.121 176.094 0.158 0.000 1.099 104 V CA -1.106 61.303 62.300 0.181 0.000 0.971 104 V CB 2.085 33.996 31.823 0.146 0.000 1.028 104 V HN 0.881 nan 8.190 nan 0.000 0.430 105 R N 3.084 123.670 120.500 0.143 0.000 2.246 105 R HA 0.595 4.933 4.340 -0.002 0.000 0.332 105 R C -0.578 175.859 176.300 0.227 0.000 0.974 105 R CA -0.674 55.542 56.100 0.193 0.000 0.837 105 R CB 1.297 31.665 30.300 0.114 0.000 1.145 105 R HN 0.980 nan 8.270 nan 0.000 0.467 106 I N 2.938 123.666 120.570 0.263 0.000 2.779 106 I HA 0.024 4.192 4.170 -0.002 0.000 0.285 106 I C -0.150 176.068 176.117 0.168 0.000 1.134 106 I CA -0.141 61.237 61.300 0.130 0.000 1.398 106 I CB 0.970 38.941 38.000 -0.049 0.000 1.404 106 I HN 0.557 nan 8.210 nan 0.000 0.587 107 Q N 6.309 126.187 119.800 0.131 0.000 2.205 107 Q HA 0.459 4.797 4.340 -0.002 0.000 0.249 107 Q C -2.327 173.740 176.000 0.110 0.000 0.948 107 Q CA -2.132 53.756 55.803 0.142 0.000 0.895 107 Q CB 0.848 29.663 28.738 0.128 0.000 1.249 107 Q HN 0.364 nan 8.270 nan 0.000 0.458 108 P HA 0.153 nan 4.420 nan 0.000 0.271 108 P C 0.471 177.801 177.300 0.051 0.000 1.220 108 P CA 0.809 63.941 63.100 0.053 0.000 0.768 108 P CB 0.596 32.296 31.700 0.000 0.000 0.848 109 G N 1.981 110.799 108.800 0.030 0.000 2.349 109 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.213 109 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.213 109 G C 0.154 175.084 174.900 0.050 0.000 1.044 109 G CA -0.431 44.682 45.100 0.023 0.000 0.633 109 G HN 0.548 nan 8.290 nan 0.000 0.506 110 Q N 1.506 121.359 119.800 0.088 0.000 2.421 110 Q HA 0.507 4.846 4.340 -0.002 0.000 0.255 110 Q C 0.668 176.764 176.000 0.160 0.000 1.013 110 Q CA 0.859 56.739 55.803 0.128 0.000 0.895 110 Q CB 0.849 29.673 28.738 0.144 0.000 1.271 110 Q HN 0.599 nan 8.270 nan 0.000 0.460 111 T N -1.267 113.392 114.554 0.176 0.000 2.942 111 T HA 0.804 5.153 4.350 -0.002 0.000 0.289 111 T C -0.688 174.167 174.700 0.259 0.000 1.044 111 T CA -0.791 61.376 62.100 0.112 0.000 1.023 111 T CB 0.912 69.786 68.868 0.011 0.000 1.123 111 T HN 0.544 nan 8.240 nan 0.000 0.512 112 F N -1.950 117.958 119.950 -0.070 0.000 2.773 112 F HA 0.756 5.282 4.527 -0.002 0.000 0.314 112 F C -1.020 174.627 175.800 -0.255 0.000 1.160 112 F CA -1.293 56.640 58.000 -0.111 0.000 0.920 112 F CB 0.938 39.875 39.000 -0.104 0.000 1.323 112 F HN 0.576 nan 8.300 nan 0.000 0.457 113 S N 0.964 116.489 115.700 -0.292 0.000 2.541 113 S HA 0.726 5.195 4.470 -0.002 0.000 0.283 113 S C -0.841 173.408 174.600 -0.585 0.000 1.196 113 S CA -0.706 57.143 58.200 -0.585 0.000 1.062 113 S CB 1.716 64.509 63.200 -0.678 0.000 1.009 113 S HN 0.537 nan 8.310 nan 0.000 0.502 114 V N 3.735 123.282 119.914 -0.611 0.000 2.448 114 V HA 0.368 4.486 4.120 -0.002 0.000 0.295 114 V C -0.630 175.313 176.094 -0.250 0.000 1.025 114 V CA -0.733 61.325 62.300 -0.402 0.000 0.859 114 V CB 1.443 32.826 31.823 -0.734 0.000 0.988 114 V HN 0.693 nan 8.190 nan 0.000 0.431 115 L N 5.572 126.870 121.223 0.125 0.000 2.270 115 L HA 0.674 5.013 4.340 -0.002 0.000 0.286 115 L C 0.687 177.626 176.870 0.115 0.000 1.059 115 L CA -0.134 54.806 54.840 0.166 0.000 0.839 115 L CB 0.596 42.829 42.059 0.289 0.000 1.221 115 L HN 0.751 nan 8.230 nan 0.000 0.431 116 A N 5.176 128.036 122.820 0.067 0.000 2.444 116 A HA 0.467 4.786 4.320 -0.002 0.000 0.273 116 A C -0.087 177.494 177.584 -0.004 0.000 1.136 116 A CA -0.280 51.769 52.037 0.019 0.000 0.799 116 A CB -0.566 18.466 19.000 0.055 0.000 1.081 116 A HN 0.797 nan 8.150 nan 0.000 0.509 117 C N 1.593 120.813 119.300 -0.134 0.000 2.529 117 C HA 0.785 5.243 4.460 -0.002 0.000 0.329 117 C C -0.732 174.007 174.990 -0.419 0.000 1.194 117 C CA -0.723 58.233 59.018 -0.104 0.000 1.779 117 C CB 0.527 28.267 27.740 0.001 0.000 2.322 117 C HN 0.771 nan 8.230 nan 0.000 0.500 118 Y N 1.014 121.368 120.300 0.091 0.000 2.373 118 Y HA 0.354 4.903 4.550 -0.002 0.000 0.336 118 Y C 0.358 176.297 175.900 0.066 0.000 0.979 118 Y CA -0.508 57.642 58.100 0.082 0.000 1.080 118 Y CB 0.934 39.438 38.460 0.073 0.000 1.190 118 Y HN 0.802 nan 8.280 nan 0.000 0.446 119 N N 1.815 120.617 118.700 0.170 0.000 2.740 119 N HA -0.194 4.545 4.740 -0.002 0.000 0.248 119 N C 0.985 176.546 175.510 0.086 0.000 1.062 119 N CA 1.487 54.605 53.050 0.113 0.000 0.704 119 N CB -1.290 37.266 38.487 0.116 0.000 0.968 119 N HN 1.241 nan 8.380 nan 0.000 0.547 120 G N -1.742 107.100 108.800 0.070 0.000 2.184 120 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.264 120 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.264 120 G C 0.021 174.970 174.900 0.081 0.000 0.975 120 G CA 0.757 45.896 45.100 0.065 0.000 0.642 120 G HN 1.207 nan 8.290 nan 0.000 0.536 121 S N 1.547 117.306 115.700 0.098 0.000 2.520 121 S HA 0.645 5.113 4.470 -0.002 0.000 0.324 121 S C -2.430 172.244 174.600 0.124 0.000 1.069 121 S CA -1.318 56.946 58.200 0.106 0.000 1.121 121 S CB 1.474 64.737 63.200 0.106 0.000 0.971 121 S HN 0.079 nan 8.310 nan 0.000 0.463 122 P HA 0.040 nan 4.420 nan 0.000 0.260 122 P C 0.220 177.599 177.300 0.131 0.000 1.185 122 P CA 0.255 63.421 63.100 0.111 0.000 0.763 122 P CB 0.874 32.632 31.700 0.096 0.000 0.776 123 S N 2.506 118.305 115.700 0.164 0.000 2.506 123 S HA 0.404 4.872 4.470 -0.002 0.000 0.219 123 S C 0.626 175.310 174.600 0.140 0.000 1.031 123 S CA 0.642 58.953 58.200 0.185 0.000 0.911 123 S CB -0.001 63.403 63.200 0.340 0.000 0.812 123 S HN 0.567 nan 8.310 nan 0.000 0.497 124 G N -0.127 108.754 108.800 0.136 0.000 2.489 124 G HA2 0.478 4.437 3.960 -0.002 0.000 0.291 124 G HA3 0.478 4.437 3.960 -0.002 0.000 0.291 124 G C -2.166 172.814 174.900 0.132 0.000 1.487 124 G CA -0.018 45.156 45.100 0.122 0.000 0.795 124 G HN 0.738 nan 8.290 nan 0.000 0.513 125 V N 1.253 121.240 119.914 0.121 0.000 2.623 125 V HA 0.867 4.985 4.120 -0.002 0.000 0.304 125 V C -1.264 174.879 176.094 0.080 0.000 1.054 125 V CA -0.807 61.533 62.300 0.068 0.000 0.882 125 V CB 1.165 33.030 31.823 0.071 0.000 1.002 125 V HN 1.321 nan 8.190 nan 0.000 0.424 126 Y N 3.067 123.301 120.300 -0.110 0.000 2.638 126 Y HA 0.727 5.276 4.550 -0.002 0.000 0.339 126 Y C -0.587 175.186 175.900 -0.212 0.000 1.084 126 Y CA -1.073 56.934 58.100 -0.156 0.000 1.068 126 Y CB 1.557 39.913 38.460 -0.173 0.000 1.294 126 Y HN 0.559 nan 8.280 nan 0.000 0.480 127 Q N 1.403 121.133 119.800 -0.118 0.000 2.266 127 Q HA 0.692 5.031 4.340 -0.002 0.000 0.261 127 Q C -1.022 174.863 176.000 -0.191 0.000 0.985 127 Q CA -0.618 55.030 55.803 -0.257 0.000 0.873 127 Q CB 2.064 30.669 28.738 -0.222 0.000 1.306 127 Q HN 1.070 nan 8.270 nan 0.000 0.447 128 C N -0.321 118.746 119.300 -0.387 0.000 3.332 128 C HA 0.996 5.454 4.460 -0.002 0.000 0.329 128 C C -1.202 173.521 174.990 -0.444 0.000 1.434 128 C CA -0.738 58.075 59.018 -0.341 0.000 1.314 128 C CB 0.991 28.553 27.740 -0.297 0.000 1.664 128 C HN 0.905 nan 8.230 nan 0.000 0.457 129 A N 1.172 123.820 122.820 -0.288 0.000 2.365 129 A HA 0.767 5.086 4.320 -0.002 0.000 0.318 129 A C -0.436 177.086 177.584 -0.103 0.000 1.091 129 A CA -0.463 51.468 52.037 -0.176 0.000 0.763 129 A CB 1.149 20.095 19.000 -0.089 0.000 1.248 129 A HN 1.514 nan 8.150 nan 0.000 0.442 130 M N 3.279 122.909 119.600 0.051 0.000 2.364 130 M HA 0.157 4.636 4.480 -0.002 0.000 0.342 130 M C 0.472 176.780 176.300 0.014 0.000 1.601 130 M CA 0.193 55.541 55.300 0.080 0.000 1.156 130 M CB -0.359 32.290 32.600 0.082 0.000 1.912 130 M HN 0.614 nan 8.290 nan 0.000 0.460 131 R N 5.785 126.290 120.500 0.009 0.000 2.734 131 R HA 0.098 4.436 4.340 -0.002 0.000 0.266 131 R C -1.689 174.560 176.300 -0.085 0.000 1.044 131 R CA -1.206 54.879 56.100 -0.025 0.000 1.128 131 R CB -0.518 29.785 30.300 0.005 0.000 1.010 131 R HN 0.476 nan 8.270 nan 0.000 0.461 132 P HA -0.159 nan 4.420 nan 0.000 0.216 132 P C 0.554 177.658 177.300 -0.327 0.000 1.150 132 P CA 1.455 64.449 63.100 -0.175 0.000 0.843 132 P CB 0.075 31.720 31.700 -0.092 0.000 0.787 133 N N -1.480 117.133 118.700 -0.144 0.000 2.421 133 N HA -0.128 4.611 4.740 -0.002 0.000 0.201 133 N C 0.027 175.642 175.510 0.175 0.000 1.198 133 N CA 0.038 53.083 53.050 -0.008 0.000 0.838 133 N CB -1.477 37.077 38.487 0.113 0.000 1.011 133 N HN 0.293 nan 8.380 nan 0.000 0.463 134 H N -2.152 117.045 119.070 0.211 0.000 2.992 134 H HA -0.165 4.389 4.556 -0.002 0.000 0.266 134 H C -0.152 175.420 175.328 0.406 0.000 1.200 134 H CA 1.312 57.538 56.048 0.297 0.000 1.135 134 H CB -2.613 27.342 29.762 0.322 0.000 1.282 134 H HN 0.657 nan 8.280 nan 0.000 0.351 135 T N -1.118 113.646 114.554 0.351 0.000 2.937 135 T HA 0.734 5.082 4.350 -0.002 0.000 0.283 135 T C 0.743 175.555 174.700 0.186 0.000 1.012 135 T CA -0.608 61.656 62.100 0.274 0.000 0.997 135 T CB 2.888 71.851 68.868 0.158 0.000 1.136 135 T HN 0.406 nan 8.240 nan 0.000 0.551 136 I N -1.860 118.826 120.570 0.192 0.000 2.545 136 I HA 0.574 4.743 4.170 -0.002 0.000 0.292 136 I C -0.647 175.591 176.117 0.201 0.000 1.040 136 I CA -1.265 60.118 61.300 0.138 0.000 1.068 136 I CB 2.160 40.200 38.000 0.066 0.000 1.251 136 I HN 0.547 nan 8.210 nan 0.000 0.424 137 K N 5.457 125.923 120.400 0.110 0.000 2.187 137 K HA 0.373 4.692 4.320 -0.002 0.000 0.242 137 K C 0.315 177.001 176.600 0.144 0.000 1.179 137 K CA -0.203 56.147 56.287 0.105 0.000 1.097 137 K CB 0.686 33.191 32.500 0.008 0.000 1.634 137 K HN 0.885 nan 8.250 nan 0.000 0.335 138 G N -0.127 108.905 108.800 0.387 0.000 2.671 138 G HA2 0.219 4.178 3.960 -0.002 0.000 0.275 138 G HA3 0.219 4.178 3.960 -0.002 0.000 0.275 138 G C -0.943 173.876 174.900 -0.134 0.000 1.368 138 G CA -0.474 44.681 45.100 0.092 0.000 1.044 138 G HN 0.261 nan 8.290 nan 0.000 0.543 139 S N -0.482 114.833 115.700 -0.642 0.000 2.718 139 S HA 0.632 5.100 4.470 -0.002 0.000 0.294 139 S C -1.682 172.520 174.600 -0.664 0.000 1.157 139 S CA -0.610 57.301 58.200 -0.482 0.000 1.121 139 S CB -0.309 62.604 63.200 -0.478 0.000 1.015 139 S HN 0.291 nan 8.310 nan 0.000 0.479 140 F N 4.878 124.646 119.950 -0.303 0.000 2.553 140 F HA 0.540 5.066 4.527 -0.002 0.000 0.335 140 F C -0.384 175.461 175.800 0.076 0.000 1.148 140 F CA -0.805 57.058 58.000 -0.228 0.000 0.963 140 F CB 1.268 39.853 39.000 -0.691 0.000 1.217 140 F HN 0.286 nan 8.300 nan 0.000 0.441 141 L N 2.172 123.653 121.223 0.430 0.000 2.416 141 L HA 0.445 4.783 4.340 -0.002 0.000 0.263 141 L C -0.112 177.037 176.870 0.465 0.000 1.065 141 L CA -1.167 53.901 54.840 0.380 0.000 0.798 141 L CB 0.547 42.735 42.059 0.214 0.000 1.267 141 L HN 0.418 nan 8.230 nan 0.000 0.467 142 N N 0.665 119.556 118.700 0.318 0.000 2.412 142 N HA 0.385 5.124 4.740 -0.002 0.000 0.254 142 N C 0.893 176.621 175.510 0.362 0.000 1.232 142 N CA 0.958 54.178 53.050 0.284 0.000 0.880 142 N CB 0.216 38.813 38.487 0.184 0.000 1.076 142 N HN 0.811 nan 8.380 nan 0.000 0.458 143 G N -0.054 108.925 108.800 0.298 0.000 2.194 143 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.236 143 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.236 143 G C 0.879 175.877 174.900 0.165 0.000 0.987 143 G CA 0.472 45.738 45.100 0.277 0.000 0.635 143 G HN 0.762 nan 8.290 nan 0.000 0.520 144 S N -0.778 114.995 115.700 0.122 0.000 2.558 144 S HA 0.278 4.747 4.470 -0.002 0.000 0.217 144 S C 1.312 175.987 174.600 0.124 0.000 0.975 144 S CA 0.620 58.736 58.200 -0.140 0.000 0.912 144 S CB -0.323 62.837 63.200 -0.067 0.000 0.776 144 S HN 0.886 nan 8.310 nan 0.000 0.526 145 C N 2.199 121.601 119.300 0.170 0.000 2.634 145 C HA 0.569 5.027 4.460 -0.002 0.000 0.417 145 C C 1.974 176.937 174.990 -0.043 0.000 1.334 145 C CA 0.504 59.564 59.018 0.071 0.000 1.829 145 C CB -0.634 27.114 27.740 0.012 0.000 2.665 145 C HN 0.929 nan 8.230 nan 0.000 0.614 146 G N 2.419 111.144 108.800 -0.126 0.000 2.195 146 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.246 146 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.246 146 G C 0.225 175.113 174.900 -0.020 0.000 0.984 146 G CA 0.245 45.262 45.100 -0.139 0.000 0.633 146 G HN 0.790 nan 8.290 nan 0.000 0.525 147 S N 0.053 115.801 115.700 0.081 0.000 2.572 147 S HA 0.505 4.973 4.470 -0.002 0.000 0.279 147 S C 0.658 175.415 174.600 0.261 0.000 1.341 147 S CA 0.234 58.540 58.200 0.178 0.000 1.043 147 S CB 1.693 65.057 63.200 0.273 0.000 0.887 147 S HN 1.549 nan 8.310 nan 0.000 0.516 148 V N 0.449 120.546 119.914 0.306 0.000 2.769 148 V HA 0.999 5.118 4.120 -0.002 0.000 0.312 148 V C 0.370 176.803 176.094 0.566 0.000 1.058 148 V CA -0.878 61.664 62.300 0.404 0.000 0.952 148 V CB 1.417 33.462 31.823 0.370 0.000 1.019 148 V HN 0.825 nan 8.190 nan 0.000 0.445 149 G N 2.413 111.573 108.800 0.600 0.000 2.400 149 G HA2 0.851 4.810 3.960 -0.002 0.000 0.333 149 G HA3 0.851 4.810 3.960 -0.002 0.000 0.333 149 G C -1.218 173.937 174.900 0.425 0.000 1.143 149 G CA -0.607 44.833 45.100 0.566 0.000 0.914 149 G HN 1.583 nan 8.290 nan 0.000 0.480 150 F N -0.690 119.405 119.950 0.242 0.000 2.741 150 F HA 0.646 5.172 4.527 -0.003 0.000 0.311 150 F C -1.346 174.468 175.800 0.023 0.000 1.149 150 F CA -1.564 56.436 58.000 0.001 0.000 0.930 150 F CB 1.221 40.072 39.000 -0.249 0.000 1.312 150 F HN 0.369 nan 8.300 nan 0.000 0.450 151 N N 0.760 119.511 118.700 0.084 0.000 2.405 151 N HA 0.702 5.441 4.740 -0.002 0.000 0.285 151 N C -1.709 173.587 175.510 -0.357 0.000 1.262 151 N CA -0.565 52.372 53.050 -0.189 0.000 0.773 151 N CB 2.855 41.321 38.487 -0.034 0.000 1.490 151 N HN 0.710 nan 8.380 nan 0.000 0.486 152 I N 0.731 120.714 120.570 -0.978 0.000 2.447 152 I HA 0.252 4.420 4.170 -0.002 0.000 0.287 152 I C -1.007 174.883 176.117 -0.378 0.000 1.023 152 I CA -0.580 60.377 61.300 -0.572 0.000 1.083 152 I CB 1.714 39.425 38.000 -0.482 0.000 1.245 152 I HN 0.189 nan 8.210 nan 0.000 0.434 153 D N 6.074 126.431 120.400 -0.070 0.000 2.461 153 D HA 0.502 5.141 4.640 -0.002 0.000 0.240 153 D C -0.442 176.066 176.300 0.346 0.000 1.094 153 D CA 0.274 54.351 54.000 0.129 0.000 0.868 153 D CB 0.651 41.603 40.800 0.254 0.000 1.062 153 D HN 0.438 nan 8.370 nan 0.000 0.530 154 Y N 0.913 121.227 120.300 0.024 0.000 2.886 154 Y HA -0.365 4.184 4.550 -0.002 0.000 0.466 154 Y C 1.310 177.210 175.900 0.000 0.000 1.197 154 Y CA 1.064 59.176 58.100 0.021 0.000 2.525 154 Y CB -1.008 37.462 38.460 0.015 0.000 1.224 154 Y HN 0.494 nan 8.280 nan 0.000 0.629 155 D N -0.015 120.496 120.400 0.185 0.000 2.513 155 D HA 0.203 4.841 4.640 -0.002 0.000 0.222 155 D C -0.226 176.094 176.300 0.032 0.000 1.210 155 D CA 0.648 54.693 54.000 0.074 0.000 0.825 155 D CB 0.118 40.955 40.800 0.061 0.000 1.037 155 D HN 0.344 nan 8.370 nan 0.000 0.506 156 C N 1.823 121.147 119.300 0.040 0.000 2.264 156 C HA 0.541 4.999 4.460 -0.002 0.000 0.324 156 C C 0.107 175.075 174.990 -0.036 0.000 1.267 156 C CA -0.357 58.665 59.018 0.007 0.000 1.618 156 C CB 0.078 27.824 27.740 0.010 0.000 2.278 156 C HN 0.111 nan 8.230 nan 0.000 0.499 157 V N 7.154 127.028 119.914 -0.066 0.000 2.470 157 V HA 0.241 4.359 4.120 -0.002 0.000 0.276 157 V C 0.601 176.598 176.094 -0.163 0.000 1.040 157 V CA 0.418 62.586 62.300 -0.220 0.000 1.008 157 V CB 1.151 32.709 31.823 -0.442 0.000 0.990 157 V HN 0.960 nan 8.190 nan 0.000 0.477 158 S N 6.025 121.643 115.700 -0.135 0.000 2.434 158 S HA 0.554 5.022 4.470 -0.002 0.000 0.318 158 S C -0.381 174.229 174.600 0.017 0.000 1.062 158 S CA -0.362 57.852 58.200 0.023 0.000 1.116 158 S CB -0.015 63.222 63.200 0.061 0.000 0.977 158 S HN 0.449 nan 8.310 nan 0.000 0.480 159 F N 1.562 121.662 119.950 0.251 0.000 2.443 159 F HA 0.237 4.762 4.527 -0.003 0.000 0.353 159 F C 1.576 177.425 175.800 0.081 0.000 1.101 159 F CA -0.704 57.401 58.000 0.175 0.000 1.226 159 F CB 0.525 39.573 39.000 0.080 0.000 1.140 159 F HN 0.703 nan 8.300 nan 0.000 0.557 160 C N 0.652 120.056 119.300 0.174 0.000 4.100 160 C HA 0.399 4.858 4.460 -0.002 0.000 0.393 160 C C -0.516 174.534 174.990 0.102 0.000 1.619 160 C CA -0.769 58.285 59.018 0.060 0.000 1.976 160 C CB -1.069 26.614 27.740 -0.096 0.000 2.992 160 C HN 0.730 nan 8.230 nan 0.000 0.694 161 Y N 1.413 121.667 120.300 -0.076 0.000 2.470 161 Y HA 0.714 5.262 4.550 -0.002 0.000 0.341 161 Y C -1.000 174.945 175.900 0.076 0.000 1.021 161 Y CA -0.984 57.120 58.100 0.006 0.000 1.025 161 Y CB 1.545 39.914 38.460 -0.152 0.000 1.266 161 Y HN 0.297 nan 8.280 nan 0.000 0.448 162 M N 5.561 124.864 119.600 -0.496 0.000 2.393 162 M HA 0.354 4.833 4.480 -0.002 0.000 0.299 162 M C -1.940 173.981 176.300 -0.631 0.000 1.103 162 M CA -0.790 54.291 55.300 -0.366 0.000 0.910 162 M CB 1.361 33.797 32.600 -0.274 0.000 1.659 162 M HN 0.955 nan 8.290 nan 0.000 0.445 163 H N 2.784 121.608 119.070 -0.410 0.000 2.610 163 H HA 0.326 4.880 4.556 -0.003 0.000 0.336 163 H C -0.246 174.912 175.328 -0.283 0.000 1.087 163 H CA 0.878 56.717 56.048 -0.348 0.000 1.405 163 H CB 0.651 30.181 29.762 -0.386 0.000 1.460 163 H HN 0.705 nan 8.280 nan 0.000 0.538 164 H N 4.179 122.799 119.070 -0.751 0.000 2.735 164 H HA 0.182 4.736 4.556 -0.003 0.000 0.250 164 H C 0.091 175.161 175.328 -0.429 0.000 0.948 164 H CA 0.622 56.447 56.048 -0.371 0.000 1.137 164 H CB 0.829 30.506 29.762 -0.141 0.000 1.440 164 H HN 0.600 nan 8.280 nan 0.000 0.444 165 M N -0.189 119.113 119.600 -0.498 0.000 2.790 165 M HA 0.352 4.831 4.480 -0.002 0.000 0.272 165 M C -1.622 174.723 176.300 0.076 0.000 1.168 165 M CA -0.781 54.410 55.300 -0.183 0.000 0.829 165 M CB 3.200 35.767 32.600 -0.055 0.000 1.675 165 M HN -0.148 nan 8.290 nan 0.000 0.505 166 E N 1.106 121.410 120.200 0.174 0.000 2.266 166 E HA 0.619 4.967 4.350 -0.002 0.000 0.277 166 E C -1.665 174.951 176.600 0.027 0.000 1.018 166 E CA -0.713 55.812 56.400 0.208 0.000 0.840 166 E CB 1.316 31.174 29.700 0.264 0.000 1.082 166 E HN 0.535 nan 8.360 nan 0.000 0.395 167 L N 5.488 126.674 121.223 -0.061 0.000 2.387 167 L HA 0.338 4.677 4.340 -0.002 0.000 0.266 167 L C -1.633 175.203 176.870 -0.058 0.000 1.059 167 L CA -2.342 52.440 54.840 -0.098 0.000 0.801 167 L CB 0.581 42.527 42.059 -0.187 0.000 1.223 167 L HN 0.578 nan 8.230 nan 0.000 0.456 168 P HA -0.152 nan 4.420 nan 0.000 0.217 168 P C 1.009 178.297 177.300 -0.020 0.000 1.148 168 P CA 1.583 64.675 63.100 -0.013 0.000 0.834 168 P CB 0.036 31.735 31.700 -0.001 0.000 0.783 169 T N -5.745 108.787 114.554 -0.037 0.000 3.129 169 T HA 0.335 4.684 4.350 -0.002 0.000 0.251 169 T C 1.419 176.082 174.700 -0.062 0.000 1.117 169 T CA 0.415 62.492 62.100 -0.038 0.000 1.034 169 T CB -0.593 68.256 68.868 -0.032 0.000 0.968 169 T HN 0.254 nan 8.240 nan 0.000 0.526 170 G N 0.277 109.019 108.800 -0.096 0.000 2.130 170 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.216 170 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.216 170 G C -0.083 174.590 174.900 -0.377 0.000 0.999 170 G CA -0.056 44.962 45.100 -0.136 0.000 0.686 170 G HN 0.696 nan 8.290 nan 0.000 0.515 171 V N 0.326 120.005 119.914 -0.391 0.000 2.769 171 V HA 0.836 4.955 4.120 -0.002 0.000 0.312 171 V C 0.071 175.893 176.094 -0.454 0.000 1.058 171 V CA -0.917 61.126 62.300 -0.428 0.000 0.952 171 V CB 1.718 33.455 31.823 -0.144 0.000 1.019 171 V HN 0.420 nan 8.190 nan 0.000 0.445 172 H N 2.606 121.763 119.070 0.144 0.000 2.621 172 H HA 0.855 5.409 4.556 -0.003 0.000 0.360 172 H C -0.197 175.253 175.328 0.203 0.000 1.163 172 H CA -0.080 56.096 56.048 0.214 0.000 1.194 172 H CB 1.834 31.784 29.762 0.313 0.000 1.649 172 H HN 0.887 nan 8.280 nan 0.000 0.532 173 A N 1.271 124.292 122.820 0.335 0.000 2.435 173 A HA 0.839 5.157 4.320 -0.002 0.000 0.304 173 A C -0.165 177.651 177.584 0.386 0.000 1.064 173 A CA 0.033 52.266 52.037 0.326 0.000 0.727 173 A CB 1.524 20.515 19.000 -0.015 0.000 1.284 173 A HN 0.901 nan 8.150 nan 0.000 0.415 174 G N -0.554 108.463 108.800 0.361 0.000 2.570 174 G HA2 0.777 4.736 3.960 -0.002 0.000 0.310 174 G HA3 0.777 4.736 3.960 -0.002 0.000 0.310 174 G C -0.542 174.058 174.900 -0.499 0.000 1.266 174 G CA 0.389 45.328 45.100 -0.268 0.000 0.825 174 G HN 1.714 nan 8.290 nan 0.000 0.483 175 T N -1.693 112.470 114.554 -0.651 0.000 2.883 175 T HA 0.624 4.973 4.350 -0.002 0.000 0.296 175 T C -0.524 173.942 174.700 -0.391 0.000 1.117 175 T CA 0.040 61.749 62.100 -0.651 0.000 1.006 175 T CB 1.957 70.305 68.868 -0.866 0.000 1.191 175 T HN 0.853 nan 8.240 nan 0.000 0.508 176 D N 0.603 120.669 120.400 -0.556 0.000 2.356 176 D HA 0.094 4.732 4.640 -0.002 0.000 0.258 176 D C 0.963 177.053 176.300 -0.349 0.000 1.279 176 D CA -0.868 52.946 54.000 -0.310 0.000 1.016 176 D CB 0.165 40.774 40.800 -0.319 0.000 1.107 176 D HN 0.314 nan 8.370 nan 0.000 0.544 177 L N -0.457 120.511 121.223 -0.425 0.000 2.627 177 L HA 0.115 4.453 4.340 -0.002 0.000 0.232 177 L C 1.104 177.634 176.870 -0.566 0.000 1.150 177 L CA 0.796 55.168 54.840 -0.780 0.000 0.917 177 L CB -1.115 39.903 42.059 -1.736 0.000 1.104 177 L HN 0.517 nan 8.230 nan 0.000 0.445 178 E N -0.726 119.298 120.200 -0.293 0.000 2.498 178 E HA 0.168 4.516 4.350 -0.002 0.000 0.203 178 E C 1.320 177.830 176.600 -0.150 0.000 1.013 178 E CA 0.446 56.763 56.400 -0.139 0.000 0.927 178 E CB 0.594 30.253 29.700 -0.069 0.000 1.012 178 E HN 0.463 nan 8.360 nan 0.000 0.482 179 G N 2.268 110.930 108.800 -0.230 0.000 2.176 179 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.253 179 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.253 179 G C 0.310 175.034 174.900 -0.294 0.000 0.979 179 G CA 0.223 45.179 45.100 -0.240 0.000 0.641 179 G HN 0.088 nan 8.290 nan 0.000 0.530 180 K N 0.325 120.557 120.400 -0.280 0.000 2.339 180 K HA 0.589 4.908 4.320 -0.002 0.000 0.286 180 K C 0.316 176.699 176.600 -0.362 0.000 1.050 180 K CA -0.504 55.636 56.287 -0.245 0.000 0.956 180 K CB -0.078 32.296 32.500 -0.210 0.000 0.990 180 K HN 0.082 nan 8.250 nan 0.000 0.475 181 F N 3.097 122.876 119.950 -0.284 0.000 2.506 181 F HA 0.079 4.604 4.527 -0.003 0.000 0.351 181 F C 0.196 175.859 175.800 -0.228 0.000 1.136 181 F CA 0.396 58.256 58.000 -0.232 0.000 1.298 181 F CB 0.425 39.357 39.000 -0.114 0.000 1.145 181 F HN 0.437 nan 8.300 nan 0.000 0.593 182 Y N 2.114 122.579 120.300 0.276 0.000 2.327 182 Y HA 0.486 5.035 4.550 -0.002 0.000 0.336 182 Y C 0.739 176.834 175.900 0.325 0.000 1.035 182 Y CA -0.006 58.259 58.100 0.274 0.000 1.165 182 Y CB 0.717 39.388 38.460 0.351 0.000 1.181 182 Y HN 0.830 nan 8.280 nan 0.000 0.494 183 G N 4.257 113.107 108.800 0.083 0.000 2.728 183 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.294 183 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.294 183 G C -2.522 172.103 174.900 -0.458 0.000 1.342 183 G CA -0.987 43.920 45.100 -0.321 0.000 0.866 183 G HN 0.470 nan 8.290 nan 0.000 0.534 184 P HA 0.369 nan 4.420 nan 0.000 0.253 184 P C -0.065 176.863 177.300 -0.621 0.000 1.459 184 P CA -0.084 62.654 63.100 -0.604 0.000 0.908 184 P CB -0.216 31.177 31.700 -0.512 0.000 1.470 185 F N 0.623 120.407 119.950 -0.278 0.000 2.378 185 F HA 0.416 4.941 4.527 -0.003 0.000 0.325 185 F C 1.092 176.257 175.800 -1.059 0.000 1.097 185 F CA -1.282 56.407 58.000 -0.518 0.000 1.079 185 F CB 0.615 39.382 39.000 -0.387 0.000 1.240 185 F HN -0.258 nan 8.300 nan 0.000 0.519 186 V N -1.812 117.713 119.914 -0.648 0.000 3.040 186 V HA 0.542 4.660 4.120 -0.002 0.000 0.312 186 V C -1.147 174.750 176.094 -0.328 0.000 1.115 186 V CA -1.257 60.683 62.300 -0.600 0.000 0.998 186 V CB 1.957 33.647 31.823 -0.222 0.000 1.042 186 V HN 0.670 nan 8.190 nan 0.000 0.433 187 D N 1.460 121.845 120.400 -0.025 0.000 2.608 187 D HA 0.360 4.998 4.640 -0.002 0.000 0.224 187 D C 0.018 176.420 176.300 0.169 0.000 1.123 187 D CA -0.066 54.032 54.000 0.163 0.000 1.030 187 D CB -0.426 40.569 40.800 0.324 0.000 1.093 187 D HN 0.683 nan 8.370 nan 0.000 0.497 188 R N 0.787 121.321 120.500 0.057 0.000 2.522 188 R HA 0.224 4.563 4.340 -0.002 0.000 0.283 188 R C -0.562 175.738 176.300 0.001 0.000 1.074 188 R CA -0.757 55.368 56.100 0.041 0.000 0.925 188 R CB 1.737 32.060 30.300 0.037 0.000 1.205 188 R HN 0.080 nan 8.270 nan 0.000 0.436 189 Q N 2.925 122.720 119.800 -0.009 0.000 2.489 189 Q HA 0.051 4.389 4.340 -0.002 0.000 0.231 189 Q C 0.292 176.290 176.000 -0.003 0.000 1.273 189 Q CA 0.422 56.218 55.803 -0.011 0.000 0.898 189 Q CB 0.646 29.377 28.738 -0.013 0.000 1.545 189 Q HN 0.784 nan 8.270 nan 0.000 0.538 190 T N -2.634 111.919 114.554 -0.000 0.000 2.644 190 T HA 0.689 5.037 4.350 -0.002 0.000 0.253 190 T C -0.246 174.459 174.700 0.008 0.000 0.910 190 T CA -0.619 61.483 62.100 0.003 0.000 1.066 190 T CB 1.224 70.094 68.868 0.003 0.000 1.484 190 T HN 0.257 nan 8.240 nan 0.000 0.560 191 A N 1.952 124.779 122.820 0.011 0.000 3.000 191 A HA 0.529 4.848 4.320 -0.002 0.000 0.315 191 A C 0.087 177.688 177.584 0.030 0.000 1.434 191 A CA -0.797 51.250 52.037 0.018 0.000 1.108 191 A CB -0.990 18.019 19.000 0.014 0.000 1.171 191 A HN 0.698 nan 8.150 nan 0.000 0.524 192 Q N 1.005 120.833 119.800 0.046 0.000 2.331 192 Q HA 0.791 5.129 4.340 -0.002 0.000 0.267 192 Q C -0.505 175.568 176.000 0.122 0.000 1.006 192 Q CA -0.739 55.118 55.803 0.090 0.000 0.818 192 Q CB 2.001 30.815 28.738 0.127 0.000 1.276 192 Q HN 0.496 nan 8.270 nan 0.000 0.450 193 A N 1.936 124.843 122.820 0.145 0.000 2.356 193 A HA 0.844 5.163 4.320 -0.002 0.000 0.323 193 A C -0.612 177.130 177.584 0.263 0.000 1.119 193 A CA -0.631 51.492 52.037 0.144 0.000 0.790 193 A CB 1.421 20.471 19.000 0.083 0.000 1.273 193 A HN 0.906 nan 8.150 nan 0.000 0.452 194 A N 0.824 123.782 122.820 0.231 0.000 2.401 194 A HA 0.566 4.885 4.320 -0.002 0.000 0.259 194 A C 0.875 178.570 177.584 0.185 0.000 1.103 194 A CA 0.302 52.523 52.037 0.307 0.000 0.789 194 A CB -0.246 18.873 19.000 0.198 0.000 1.035 194 A HN 1.726 nan 8.150 nan 0.000 0.491 195 G N 1.113 110.021 108.800 0.179 0.000 2.634 195 G HA2 0.436 4.394 3.960 -0.002 0.000 0.255 195 G HA3 0.436 4.394 3.960 -0.002 0.000 0.255 195 G C 0.501 175.453 174.900 0.087 0.000 1.205 195 G CA 0.293 45.456 45.100 0.106 0.000 0.884 195 G HN 1.223 nan 8.290 nan 0.000 0.549 196 T N -0.684 113.903 114.554 0.056 0.000 2.928 196 T HA 0.183 4.531 4.350 -0.002 0.000 0.305 196 T C -0.055 174.664 174.700 0.032 0.000 1.035 196 T CA -0.400 61.722 62.100 0.038 0.000 1.145 196 T CB 1.234 70.118 68.868 0.025 0.000 0.963 196 T HN 0.405 nan 8.240 nan 0.000 0.545 197 D N 1.560 121.971 120.400 0.018 0.000 2.283 197 D HA 0.452 5.091 4.640 -0.002 0.000 0.248 197 D C 0.293 176.581 176.300 -0.021 0.000 1.072 197 D CA -0.177 53.822 54.000 -0.002 0.000 0.929 197 D CB 1.315 42.109 40.800 -0.010 0.000 1.182 197 D HN 0.853 nan 8.370 nan 0.000 0.433 198 T N -1.471 113.057 114.554 -0.043 0.000 2.916 198 T HA 0.520 4.868 4.350 -0.002 0.000 0.292 198 T C -0.175 174.440 174.700 -0.141 0.000 1.055 198 T CA -0.882 61.179 62.100 -0.065 0.000 1.009 198 T CB 1.199 70.049 68.868 -0.030 0.000 1.118 198 T HN 0.162 nan 8.240 nan 0.000 0.497 199 T N 2.478 116.874 114.554 -0.263 0.000 2.814 199 T HA 0.320 4.669 4.350 -0.002 0.000 0.297 199 T C 0.641 175.118 174.700 -0.370 0.000 0.956 199 T CA -0.431 61.393 62.100 -0.459 0.000 1.123 199 T CB -0.237 68.007 68.868 -1.041 0.000 0.902 199 T HN 0.531 nan 8.240 nan 0.000 0.528 200 I N 4.299 124.713 120.570 -0.259 0.000 2.453 200 I HA -0.004 4.165 4.170 -0.002 0.000 0.300 200 I C 1.748 177.779 176.117 -0.144 0.000 1.159 200 I CA -0.238 60.963 61.300 -0.164 0.000 1.379 200 I CB -0.527 37.399 38.000 -0.123 0.000 1.460 200 I HN 0.721 nan 8.210 nan 0.000 0.601 201 T N 4.701 119.211 114.554 -0.074 0.000 2.665 201 T HA -0.234 4.115 4.350 -0.002 0.000 0.268 201 T C 1.828 176.540 174.700 0.020 0.000 1.035 201 T CA 1.400 63.556 62.100 0.095 0.000 1.151 201 T CB -0.144 68.881 68.868 0.262 0.000 0.862 201 T HN 0.590 nan 8.240 nan 0.000 0.438 202 L N 1.621 122.760 121.223 -0.140 0.000 2.131 202 L HA -0.056 4.282 4.340 -0.002 0.000 0.210 202 L C 1.827 178.673 176.870 -0.040 0.000 1.092 202 L CA 1.665 56.407 54.840 -0.163 0.000 0.759 202 L CB -0.706 41.097 42.059 -0.426 0.000 0.903 202 L HN 0.058 nan 8.230 nan 0.000 0.435 203 N N -0.716 117.958 118.700 -0.043 0.000 2.171 203 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 203 N C 1.862 177.399 175.510 0.044 0.000 1.021 203 N CA 1.580 54.630 53.050 -0.000 0.000 0.854 203 N CB -0.481 37.984 38.487 -0.038 0.000 0.994 203 N HN 0.263 nan 8.380 nan 0.000 0.426 204 V N 1.617 121.554 119.914 0.038 0.000 2.261 204 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 204 V C 2.312 178.501 176.094 0.158 0.000 1.047 204 V CA 1.294 63.657 62.300 0.105 0.000 1.015 204 V CB -0.653 31.263 31.823 0.155 0.000 0.642 204 V HN 0.226 nan 8.190 nan 0.000 0.446 205 L N 0.270 121.562 121.223 0.115 0.000 2.012 205 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 205 L C 2.779 179.767 176.870 0.197 0.000 1.073 205 L CA 1.736 56.636 54.840 0.101 0.000 0.748 205 L CB -0.990 41.135 42.059 0.110 0.000 0.891 205 L HN 0.363 nan 8.230 nan 0.000 0.431 206 A N -0.579 122.351 122.820 0.184 0.000 1.917 206 A HA -0.294 4.024 4.320 -0.002 0.000 0.219 206 A C 2.024 179.669 177.584 0.101 0.000 1.182 206 A CA 1.974 54.108 52.037 0.161 0.000 0.633 206 A CB -1.153 17.901 19.000 0.090 0.000 0.819 206 A HN 0.639 nan 8.150 nan 0.000 0.448 207 W N 0.521 121.748 121.300 -0.121 0.000 2.358 207 W HA -0.122 4.536 4.660 -0.003 0.000 0.303 207 W C 1.880 178.272 176.519 -0.211 0.000 1.208 207 W CA 1.759 58.968 57.345 -0.227 0.000 1.274 207 W CB -0.371 28.989 29.460 -0.167 0.000 1.138 207 W HN 0.268 nan 8.180 nan 0.000 0.515 208 L N -0.842 120.307 121.223 -0.122 0.000 2.042 208 L HA -0.292 4.047 4.340 -0.002 0.000 0.210 208 L C 2.341 179.063 176.870 -0.246 0.000 1.076 208 L CA 1.528 56.158 54.840 -0.351 0.000 0.749 208 L CB -1.210 40.626 42.059 -0.373 0.000 0.893 208 L HN -0.004 nan 8.230 nan 0.000 0.432 209 Y N -0.160 120.069 120.300 -0.118 0.000 2.224 209 Y HA -0.234 4.314 4.550 -0.002 0.000 0.289 209 Y C 2.641 178.437 175.900 -0.173 0.000 1.146 209 Y CA 1.165 59.203 58.100 -0.102 0.000 1.182 209 Y CB -0.688 37.726 38.460 -0.077 0.000 0.983 209 Y HN 0.141 nan 8.280 nan 0.000 0.524 210 A N 0.016 122.742 122.820 -0.156 0.000 1.908 210 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 210 A C 2.440 179.847 177.584 -0.295 0.000 1.181 210 A CA 1.981 53.818 52.037 -0.333 0.000 0.627 210 A CB -1.203 17.339 19.000 -0.764 0.000 0.818 210 A HN 0.413 nan 8.150 nan 0.000 0.445 211 A N -0.752 121.846 122.820 -0.370 0.000 1.929 211 A HA 0.080 4.398 4.320 -0.002 0.000 0.216 211 A C 2.204 179.729 177.584 -0.098 0.000 1.176 211 A CA 1.587 53.465 52.037 -0.265 0.000 0.628 211 A CB -0.780 18.020 19.000 -0.333 0.000 0.816 211 A HN 0.375 nan 8.150 nan 0.000 0.444 212 V N 0.341 120.216 119.914 -0.065 0.000 2.358 212 V HA -0.243 3.875 4.120 -0.002 0.000 0.246 212 V C 2.338 178.399 176.094 -0.055 0.000 1.047 212 V CA 1.923 64.170 62.300 -0.087 0.000 1.035 212 V CB -0.683 31.089 31.823 -0.086 0.000 0.658 212 V HN 0.573 nan 8.190 nan 0.000 0.452 213 I N 0.321 120.872 120.570 -0.030 0.000 2.567 213 I HA -0.168 4.001 4.170 -0.002 0.000 0.257 213 I C 1.630 177.733 176.117 -0.022 0.000 1.184 213 I CA 1.234 62.524 61.300 -0.016 0.000 1.451 213 I CB -0.328 37.668 38.000 -0.006 0.000 1.089 213 I HN 0.366 nan 8.210 nan 0.000 0.441 214 N N 1.018 119.695 118.700 -0.037 0.000 2.279 214 N HA 0.088 4.826 4.740 -0.002 0.000 0.226 214 N C 0.870 176.366 175.510 -0.023 0.000 1.126 214 N CA 0.549 53.587 53.050 -0.021 0.000 0.846 214 N CB 0.731 39.210 38.487 -0.013 0.000 1.050 214 N HN 0.381 nan 8.380 nan 0.000 0.502 215 G N 1.834 110.611 108.800 -0.038 0.000 2.305 215 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.287 215 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.287 215 G C -0.267 174.609 174.900 -0.039 0.000 1.036 215 G CA 0.211 45.284 45.100 -0.044 0.000 0.887 215 G HN 0.344 nan 8.290 nan 0.000 0.505 216 D N -0.159 120.210 120.400 -0.052 0.000 2.483 216 D HA 0.320 4.959 4.640 -0.002 0.000 0.281 216 D C 1.499 177.679 176.300 -0.199 0.000 1.174 216 D CA -0.716 53.284 54.000 0.001 0.000 0.938 216 D CB 0.015 40.862 40.800 0.078 0.000 1.002 216 D HN 0.636 nan 8.370 nan 0.000 0.501 217 R N 1.432 121.724 120.500 -0.346 0.000 2.586 217 R HA 0.186 4.525 4.340 -0.002 0.000 0.336 217 R C 1.634 177.447 176.300 -0.812 0.000 1.060 217 R CA -0.667 54.935 56.100 -0.830 0.000 1.079 217 R CB -0.491 29.490 30.300 -0.532 0.000 1.317 217 R HN 0.254 nan 8.270 nan 0.000 0.568 218 W N 1.163 122.210 121.300 -0.422 0.000 2.480 218 W HA -0.150 4.508 4.660 -0.002 0.000 0.257 218 W C -0.013 176.414 176.519 -0.153 0.000 1.235 218 W CA 0.265 57.489 57.345 -0.202 0.000 1.218 218 W CB -0.542 28.891 29.460 -0.045 0.000 1.131 218 W HN 0.223 nan 8.180 nan 0.000 0.606 219 F N -0.145 119.375 119.950 -0.717 0.000 2.695 219 F HA 0.464 4.990 4.527 -0.003 0.000 0.303 219 F C 0.854 176.452 175.800 -0.337 0.000 1.091 219 F CA -1.258 56.281 58.000 -0.769 0.000 1.300 219 F CB -1.316 36.919 39.000 -1.274 0.000 1.071 219 F HN -0.342 nan 8.300 nan 0.000 0.578 220 L N 2.363 123.306 121.223 -0.466 0.000 2.466 220 L HA 0.251 4.590 4.340 -0.002 0.000 0.257 220 L C -0.219 176.614 176.870 -0.062 0.000 1.189 220 L CA -0.494 54.209 54.840 -0.228 0.000 0.813 220 L CB 0.591 42.456 42.059 -0.323 0.000 1.118 220 L HN 0.373 nan 8.230 nan 0.000 0.471 221 N N -0.391 118.313 118.700 0.007 0.000 3.204 221 N HA 0.294 5.032 4.740 -0.002 0.000 0.285 221 N C -0.206 175.295 175.510 -0.015 0.000 1.536 221 N CA -1.045 52.048 53.050 0.072 0.000 0.832 221 N CB 0.693 39.369 38.487 0.314 0.000 1.645 221 N HN 0.461 nan 8.380 nan 0.000 0.586 222 R N -1.014 119.375 120.500 -0.185 0.000 2.254 222 R HA 0.296 4.634 4.340 -0.002 0.000 0.195 222 R C -0.259 175.873 176.300 -0.280 0.000 0.957 222 R CA 0.028 55.944 56.100 -0.306 0.000 1.024 222 R CB -0.480 29.550 30.300 -0.449 0.000 0.952 222 R HN 0.333 nan 8.270 nan 0.000 0.484 223 F N 1.384 121.331 119.950 -0.006 0.000 2.435 223 F HA 0.270 4.796 4.527 -0.003 0.000 0.316 223 F C 1.164 176.964 175.800 -0.001 0.000 1.220 223 F CA -0.045 57.956 58.000 0.002 0.000 1.241 223 F CB 0.594 39.600 39.000 0.010 0.000 1.234 223 F HN -0.168 nan 8.300 nan 0.000 0.569 224 T N -1.304 113.375 114.554 0.209 0.000 2.693 224 T HA 0.643 4.992 4.350 -0.002 0.000 0.278 224 T C -1.045 173.726 174.700 0.118 0.000 0.994 224 T CA -0.345 61.826 62.100 0.119 0.000 1.033 224 T CB 1.780 70.690 68.868 0.070 0.000 1.342 224 T HN 0.822 nan 8.240 nan 0.000 0.538 225 T N 0.406 115.009 114.554 0.081 0.000 2.827 225 T HA 0.541 4.889 4.350 -0.002 0.000 0.328 225 T C -0.674 174.071 174.700 0.075 0.000 1.598 225 T CA -0.085 62.067 62.100 0.087 0.000 1.043 225 T CB 1.032 69.968 68.868 0.114 0.000 1.447 225 T HN 1.040 nan 8.240 nan 0.000 0.491 226 T N 1.918 116.522 114.554 0.084 0.000 2.868 226 T HA 0.411 4.759 4.350 -0.002 0.000 0.292 226 T C 1.461 176.231 174.700 0.116 0.000 1.028 226 T CA -0.675 61.473 62.100 0.080 0.000 1.059 226 T CB 0.716 69.626 68.868 0.069 0.000 0.991 226 T HN 0.388 nan 8.240 nan 0.000 0.531 227 L N 1.460 122.747 121.223 0.106 0.000 2.083 227 L HA -0.028 4.310 4.340 -0.002 0.000 0.209 227 L C 2.484 179.465 176.870 0.185 0.000 1.083 227 L CA 1.572 56.502 54.840 0.151 0.000 0.752 227 L CB -1.191 40.934 42.059 0.110 0.000 0.899 227 L HN 0.700 nan 8.230 nan 0.000 0.433 228 N N -0.303 118.470 118.700 0.122 0.000 2.142 228 N HA -0.163 4.575 4.740 -0.002 0.000 0.186 228 N C 1.381 176.946 175.510 0.090 0.000 1.023 228 N CA 1.511 54.618 53.050 0.095 0.000 0.852 228 N CB -0.123 38.402 38.487 0.064 0.000 0.998 228 N HN 0.358 nan 8.380 nan 0.000 0.424 229 D N -0.159 120.301 120.400 0.100 0.000 2.178 229 D HA -0.087 4.551 4.640 -0.002 0.000 0.202 229 D C 1.635 177.996 176.300 0.101 0.000 0.974 229 D CA 0.349 54.398 54.000 0.081 0.000 0.841 229 D CB -0.349 40.496 40.800 0.077 0.000 0.953 229 D HN 0.209 nan 8.370 nan 0.000 0.478 230 F N 1.854 121.817 119.950 0.021 0.000 2.060 230 F HA -0.137 4.389 4.527 -0.003 0.000 0.295 230 F C 1.873 177.692 175.800 0.031 0.000 1.120 230 F CA 1.177 59.188 58.000 0.018 0.000 1.205 230 F CB -0.365 38.650 39.000 0.025 0.000 0.986 230 F HN -0.175 nan 8.300 nan 0.000 0.470 231 N N 1.061 119.772 118.700 0.017 0.000 2.258 231 N HA -0.211 4.527 4.740 -0.002 0.000 0.187 231 N C 2.060 177.492 175.510 -0.130 0.000 1.012 231 N CA 1.465 54.466 53.050 -0.081 0.000 0.870 231 N CB -0.628 37.919 38.487 0.101 0.000 0.977 231 N HN 0.391 nan 8.380 nan 0.000 0.434 232 L N 0.223 121.396 121.223 -0.083 0.000 2.042 232 L HA -0.168 4.170 4.340 -0.002 0.000 0.210 232 L C 2.105 178.907 176.870 -0.113 0.000 1.076 232 L CA 0.886 55.683 54.840 -0.072 0.000 0.749 232 L CB -0.187 41.851 42.059 -0.036 0.000 0.893 232 L HN -0.001 nan 8.230 nan 0.000 0.432 233 V N -0.736 119.072 119.914 -0.177 0.000 2.302 233 V HA -0.182 3.936 4.120 -0.002 0.000 0.243 233 V C 2.674 178.683 176.094 -0.143 0.000 1.036 233 V CA 1.461 63.679 62.300 -0.136 0.000 1.020 233 V CB -0.965 30.754 31.823 -0.174 0.000 0.657 233 V HN 0.453 nan 8.190 nan 0.000 0.453 234 A N 0.285 122.834 122.820 -0.452 0.000 1.903 234 A HA -0.297 4.021 4.320 -0.002 0.000 0.219 234 A C 2.155 179.722 177.584 -0.029 0.000 1.191 234 A CA 2.621 54.465 52.037 -0.322 0.000 0.638 234 A CB -0.639 18.099 19.000 -0.436 0.000 0.823 234 A HN 0.545 nan 8.150 nan 0.000 0.451 235 M N -0.857 118.705 119.600 -0.063 0.000 2.659 235 M HA -0.008 4.471 4.480 -0.002 0.000 0.243 235 M C 1.327 177.592 176.300 -0.058 0.000 1.111 235 M CA 0.613 55.902 55.300 -0.018 0.000 1.070 235 M CB 0.023 32.612 32.600 -0.019 0.000 1.525 235 M HN 0.221 nan 8.290 nan 0.000 0.517 236 K N -0.309 120.019 120.400 -0.120 0.000 2.242 236 K HA 0.038 4.356 4.320 -0.002 0.000 0.200 236 K C 0.473 176.832 176.600 -0.402 0.000 1.050 236 K CA 1.046 57.160 56.287 -0.288 0.000 0.981 236 K CB 0.160 32.400 32.500 -0.433 0.000 0.795 236 K HN 0.369 nan 8.250 nan 0.000 0.477 237 Y N 1.104 121.384 120.300 -0.033 0.000 2.683 237 Y HA 0.149 4.697 4.550 -0.003 0.000 0.297 237 Y C 0.271 176.270 175.900 0.165 0.000 1.147 237 Y CA -0.767 57.351 58.100 0.030 0.000 1.274 237 Y CB -0.254 38.171 38.460 -0.059 0.000 1.143 237 Y HN 0.102 nan 8.280 nan 0.000 0.527 238 N N -0.266 118.536 118.700 0.169 0.000 2.693 238 N HA -0.288 4.450 4.740 -0.002 0.000 0.249 238 N C -1.083 174.539 175.510 0.186 0.000 1.119 238 N CA 0.470 53.602 53.050 0.137 0.000 0.717 238 N CB -1.521 37.017 38.487 0.084 0.000 1.071 238 N HN 0.315 nan 8.380 nan 0.000 0.555 239 Y N 0.846 121.163 120.300 0.028 0.000 2.304 239 Y HA 0.238 4.786 4.550 -0.002 0.000 0.327 239 Y C 1.159 177.074 175.900 0.025 0.000 1.209 239 Y CA -0.769 57.346 58.100 0.024 0.000 1.299 239 Y CB 0.622 39.094 38.460 0.021 0.000 1.249 239 Y HN 0.153 nan 8.280 nan 0.000 0.519 240 E N 4.798 125.059 120.200 0.102 0.000 2.414 240 E HA 0.099 4.447 4.350 -0.002 0.000 0.263 240 E C -2.549 174.157 176.600 0.176 0.000 1.000 240 E CA -1.437 55.024 56.400 0.101 0.000 0.914 240 E CB 0.409 30.139 29.700 0.051 0.000 0.948 240 E HN 0.225 nan 8.360 nan 0.000 0.444 241 P HA -0.027 nan 4.420 nan 0.000 0.265 241 P C -1.048 176.420 177.300 0.281 0.000 1.193 241 P CA -0.100 63.113 63.100 0.188 0.000 0.765 241 P CB 0.447 32.228 31.700 0.135 0.000 0.823 242 L N 4.326 125.763 121.223 0.356 0.000 2.290 242 L HA 0.393 4.731 4.340 -0.002 0.000 0.284 242 L C 0.533 177.583 176.870 0.300 0.000 1.078 242 L CA 0.391 55.478 54.840 0.413 0.000 0.815 242 L CB 0.426 42.716 42.059 0.386 0.000 1.162 242 L HN 0.443 nan 8.230 nan 0.000 0.435 243 T N 0.602 115.318 114.554 0.270 0.000 2.923 243 T HA 0.296 4.645 4.350 -0.002 0.000 0.281 243 T C 0.705 175.400 174.700 -0.009 0.000 0.995 243 T CA -0.384 61.718 62.100 0.004 0.000 0.985 243 T CB 1.236 69.960 68.868 -0.239 0.000 1.114 243 T HN 0.622 nan 8.240 nan 0.000 0.548 244 Q N -0.042 119.742 119.800 -0.028 0.000 2.124 244 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 244 Q C 1.758 177.740 176.000 -0.031 0.000 0.977 244 Q CA 2.084 57.881 55.803 -0.011 0.000 0.850 244 Q CB -0.573 28.159 28.738 -0.010 0.000 0.901 244 Q HN 0.893 nan 8.270 nan 0.000 0.429 245 D N -1.278 119.061 120.400 -0.103 0.000 2.123 245 D HA -0.210 4.428 4.640 -0.002 0.000 0.196 245 D C 1.474 177.756 176.300 -0.030 0.000 0.992 245 D CA 1.342 55.280 54.000 -0.103 0.000 0.833 245 D CB 0.047 40.740 40.800 -0.179 0.000 0.954 245 D HN 0.396 nan 8.370 nan 0.000 0.455 246 H N -0.310 118.781 119.070 0.035 0.000 2.270 246 H HA -0.063 4.491 4.556 -0.002 0.000 0.299 246 H C 2.504 177.845 175.328 0.022 0.000 1.077 246 H CA 1.330 57.400 56.048 0.036 0.000 1.294 246 H CB -0.886 28.908 29.762 0.053 0.000 1.371 246 H HN 0.058 nan 8.280 nan 0.000 0.491 247 V N 1.735 121.736 119.914 0.146 0.000 2.236 247 V HA -0.338 3.781 4.120 -0.002 0.000 0.255 247 V C 2.131 178.249 176.094 0.040 0.000 1.068 247 V CA 2.418 64.760 62.300 0.069 0.000 1.044 247 V CB -0.621 31.228 31.823 0.044 0.000 0.653 247 V HN 0.355 nan 8.190 nan 0.000 0.448 248 D N -0.246 120.174 120.400 0.034 0.000 2.123 248 D HA -0.138 4.501 4.640 -0.002 0.000 0.196 248 D C 2.034 178.342 176.300 0.012 0.000 0.992 248 D CA 1.214 55.222 54.000 0.015 0.000 0.833 248 D CB -0.304 40.502 40.800 0.010 0.000 0.954 248 D HN 0.354 nan 8.370 nan 0.000 0.455 249 I N 0.362 120.955 120.570 0.039 0.000 2.286 249 I HA -0.185 3.983 4.170 -0.002 0.000 0.248 249 I C 1.950 178.066 176.117 -0.002 0.000 1.115 249 I CA 0.834 62.156 61.300 0.038 0.000 1.392 249 I CB -0.966 37.087 38.000 0.088 0.000 1.065 249 I HN 0.093 nan 8.210 nan 0.000 0.418 250 L N 0.699 121.912 121.223 -0.018 0.000 2.660 250 L HA 0.109 4.447 4.340 -0.002 0.000 0.238 250 L C 2.195 178.958 176.870 -0.178 0.000 1.161 250 L CA -0.050 54.721 54.840 -0.116 0.000 0.937 250 L CB -0.690 41.329 42.059 -0.068 0.000 1.122 250 L HN 0.196 nan 8.230 nan 0.000 0.435 251 G N 1.402 110.144 108.800 -0.098 0.000 2.464 251 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.214 251 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.214 251 G C -0.670 174.162 174.900 -0.114 0.000 1.218 251 G CA 0.493 45.541 45.100 -0.087 0.000 0.794 251 G HN 0.283 nan 8.290 nan 0.000 0.542 252 P HA -0.039 nan 4.420 nan 0.000 0.218 252 P C 1.843 179.063 177.300 -0.133 0.000 1.146 252 P CA 0.779 63.834 63.100 -0.076 0.000 0.813 252 P CB -0.039 31.641 31.700 -0.033 0.000 0.778 253 L N -1.047 120.024 121.223 -0.252 0.000 2.162 253 L HA -0.070 4.269 4.340 -0.002 0.000 0.205 253 L C 2.591 179.122 176.870 -0.565 0.000 1.086 253 L CA 1.466 56.052 54.840 -0.423 0.000 0.778 253 L CB -0.902 40.785 42.059 -0.620 0.000 0.928 253 L HN 0.083 nan 8.230 nan 0.000 0.446 254 S N 0.433 115.795 115.700 -0.562 0.000 2.356 254 S HA -0.193 4.276 4.470 -0.002 0.000 0.223 254 S C 2.177 176.736 174.600 -0.068 0.000 1.032 254 S CA 0.894 58.954 58.200 -0.233 0.000 1.005 254 S CB -0.542 62.598 63.200 -0.100 0.000 0.867 254 S HN 0.326 nan 8.310 nan 0.000 0.449 255 A N 2.189 124.958 122.820 -0.085 0.000 1.842 255 A HA -0.254 4.064 4.320 -0.002 0.000 0.217 255 A C 2.382 179.952 177.584 -0.024 0.000 1.206 255 A CA 2.093 54.107 52.037 -0.040 0.000 0.630 255 A CB -1.450 17.526 19.000 -0.041 0.000 0.839 255 A HN 0.715 nan 8.150 nan 0.000 0.447 256 Q N -0.598 119.180 119.800 -0.036 0.000 2.376 256 Q HA -0.201 4.137 4.340 -0.002 0.000 0.211 256 Q C 1.663 177.669 176.000 0.009 0.000 0.986 256 Q CA 2.253 58.047 55.803 -0.015 0.000 0.886 256 Q CB -0.238 28.487 28.738 -0.022 0.000 0.927 256 Q HN 0.823 nan 8.270 nan 0.000 0.457 257 T N -6.306 108.268 114.554 0.033 0.000 2.978 257 T HA 0.384 4.733 4.350 -0.002 0.000 0.248 257 T C 1.383 176.117 174.700 0.055 0.000 1.018 257 T CA 0.581 62.725 62.100 0.074 0.000 1.026 257 T CB 0.745 69.738 68.868 0.208 0.000 1.032 257 T HN 0.427 nan 8.240 nan 0.000 0.485 258 G N 2.038 110.869 108.800 0.051 0.000 2.253 258 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.251 258 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.251 258 G C 0.098 175.032 174.900 0.055 0.000 0.998 258 G CA 0.007 45.128 45.100 0.035 0.000 0.621 258 G HN 0.603 nan 8.290 nan 0.000 0.524 259 I N 2.324 122.962 120.570 0.113 0.000 2.452 259 I HA 0.516 4.685 4.170 -0.002 0.000 0.287 259 I C 1.166 177.388 176.117 0.174 0.000 1.079 259 I CA -0.295 61.078 61.300 0.120 0.000 1.387 259 I CB 0.180 38.229 38.000 0.082 0.000 1.404 259 I HN 0.417 nan 8.210 nan 0.000 0.522 260 A N 6.504 129.378 122.820 0.091 0.000 2.492 260 A HA 0.311 4.630 4.320 -0.002 0.000 0.254 260 A C 1.523 179.172 177.584 0.109 0.000 1.091 260 A CA -0.242 51.844 52.037 0.081 0.000 0.768 260 A CB 0.468 19.492 19.000 0.040 0.000 1.028 260 A HN 0.781 nan 8.150 nan 0.000 0.498 261 V N 2.629 122.621 119.914 0.130 0.000 2.277 261 V HA -0.345 3.774 4.120 -0.002 0.000 0.255 261 V C 1.907 178.012 176.094 0.019 0.000 1.074 261 V CA 2.418 64.795 62.300 0.127 0.000 1.058 261 V CB -1.510 30.356 31.823 0.071 0.000 0.656 261 V HN 0.767 nan 8.190 nan 0.000 0.449 262 L N -0.157 121.066 121.223 -0.001 0.000 2.291 262 L HA -0.062 4.277 4.340 -0.002 0.000 0.214 262 L C 2.459 179.315 176.870 -0.022 0.000 1.120 262 L CA 1.432 56.251 54.840 -0.035 0.000 0.799 262 L CB -0.825 41.233 42.059 -0.003 0.000 0.925 262 L HN 0.350 nan 8.230 nan 0.000 0.446 263 D N -0.015 120.386 120.400 0.002 0.000 2.123 263 D HA -0.172 4.467 4.640 -0.002 0.000 0.200 263 D C 2.089 178.374 176.300 -0.025 0.000 0.976 263 D CA 1.116 55.120 54.000 0.007 0.000 0.831 263 D CB 0.056 40.861 40.800 0.009 0.000 0.974 263 D HN 0.173 nan 8.370 nan 0.000 0.469 264 M N 0.291 119.855 119.600 -0.061 0.000 2.229 264 M HA -0.087 4.391 4.480 -0.002 0.000 0.264 264 M C 1.945 178.162 176.300 -0.139 0.000 1.063 264 M CA 1.091 56.307 55.300 -0.140 0.000 1.114 264 M CB -0.282 32.141 32.600 -0.294 0.000 1.387 264 M HN -0.008 nan 8.290 nan 0.000 0.420 265 C N -0.115 119.071 119.300 -0.190 0.000 2.429 265 C HA -0.052 4.407 4.460 -0.002 0.000 0.277 265 C C 2.870 177.801 174.990 -0.098 0.000 1.262 265 C CA 0.865 59.666 59.018 -0.361 0.000 1.733 265 C CB -1.814 25.534 27.740 -0.652 0.000 2.010 265 C HN 0.708 nan 8.230 nan 0.000 0.483 266 A N 0.649 123.456 122.820 -0.022 0.000 1.908 266 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 266 A C 2.352 179.966 177.584 0.050 0.000 1.181 266 A CA 2.283 54.355 52.037 0.059 0.000 0.627 266 A CB -0.848 18.219 19.000 0.112 0.000 0.818 266 A HN 0.596 nan 8.150 nan 0.000 0.445 267 A N -0.678 122.160 122.820 0.030 0.000 1.897 267 A HA 0.069 4.388 4.320 -0.002 0.000 0.215 267 A C 2.112 179.688 177.584 -0.013 0.000 1.181 267 A CA 1.602 53.660 52.037 0.036 0.000 0.620 267 A CB -0.588 18.455 19.000 0.072 0.000 0.821 267 A HN 0.751 nan 8.150 nan 0.000 0.443 268 L N 0.468 121.670 121.223 -0.035 0.000 2.017 268 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 268 L C 2.269 179.120 176.870 -0.033 0.000 1.073 268 L CA 2.772 57.585 54.840 -0.045 0.000 0.745 268 L CB -0.720 41.346 42.059 0.013 0.000 0.894 268 L HN 0.486 nan 8.230 nan 0.000 0.432 269 K N -0.549 119.901 120.400 0.083 0.000 2.074 269 K HA -0.246 4.073 4.320 -0.002 0.000 0.209 269 K C 2.028 178.564 176.600 -0.108 0.000 1.048 269 K CA 1.922 58.213 56.287 0.006 0.000 0.926 269 K CB -0.262 32.310 32.500 0.120 0.000 0.713 269 K HN 0.528 nan 8.250 nan 0.000 0.444 270 E N 0.590 120.745 120.200 -0.075 0.000 2.077 270 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 270 E C 2.195 178.743 176.600 -0.086 0.000 0.989 270 E CA 1.239 57.591 56.400 -0.081 0.000 0.800 270 E CB -0.075 29.603 29.700 -0.037 0.000 0.746 270 E HN 0.350 nan 8.360 nan 0.000 0.452 271 L N 0.647 121.813 121.223 -0.094 0.000 2.017 271 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 271 L C 2.539 179.293 176.870 -0.193 0.000 1.073 271 L CA 0.948 55.731 54.840 -0.095 0.000 0.745 271 L CB -0.352 41.635 42.059 -0.120 0.000 0.894 271 L HN 0.185 nan 8.230 nan 0.000 0.432 272 L N -0.982 120.027 121.223 -0.356 0.000 2.079 272 L HA -0.269 4.069 4.340 -0.002 0.000 0.210 272 L C 2.589 179.019 176.870 -0.733 0.000 1.081 272 L CA 1.351 55.771 54.840 -0.700 0.000 0.752 272 L CB -0.425 41.005 42.059 -1.048 0.000 0.896 272 L HN 0.367 nan 8.230 nan 0.000 0.433 273 Q N -0.367 119.190 119.800 -0.405 0.000 2.033 273 Q HA -0.064 4.274 4.340 -0.002 0.000 0.196 273 Q C 1.621 177.581 176.000 -0.066 0.000 0.970 273 Q CA 1.152 56.857 55.803 -0.164 0.000 0.828 273 Q CB 0.164 28.857 28.738 -0.076 0.000 0.895 273 Q HN 0.442 nan 8.270 nan 0.000 0.440 274 N N -0.175 118.493 118.700 -0.053 0.000 2.398 274 N HA 0.108 4.847 4.740 -0.002 0.000 0.188 274 N C 0.382 175.904 175.510 0.020 0.000 1.122 274 N CA 0.878 53.929 53.050 0.002 0.000 0.866 274 N CB 0.885 39.389 38.487 0.029 0.000 0.970 274 N HN 0.280 nan 8.380 nan 0.000 0.462 275 G N 1.335 110.131 108.800 -0.007 0.000 2.750 275 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.228 275 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.228 275 G C 0.323 175.276 174.900 0.087 0.000 1.367 275 G CA 0.174 45.287 45.100 0.022 0.000 0.871 275 G HN 0.282 nan 8.290 nan 0.000 0.560 276 M N 1.256 120.922 119.600 0.110 0.000 2.337 276 M HA 0.168 4.647 4.480 -0.002 0.000 0.256 276 M C 1.464 177.830 176.300 0.110 0.000 1.075 276 M CA 1.025 56.449 55.300 0.206 0.000 1.024 276 M CB -0.168 32.558 32.600 0.210 0.000 1.429 276 M HN 1.271 nan 8.290 nan 0.000 0.497 277 N N 0.952 119.684 118.700 0.053 0.000 2.699 277 N HA -0.225 4.514 4.740 -0.002 0.000 0.256 277 N C 0.563 176.044 175.510 -0.048 0.000 0.993 277 N CA 1.177 54.227 53.050 -0.000 0.000 0.759 277 N CB -2.276 36.208 38.487 -0.004 0.000 0.906 277 N HN 0.720 nan 8.380 nan 0.000 0.541 278 G N -1.026 107.757 108.800 -0.028 0.000 2.304 278 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.252 278 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.252 278 G C 0.322 175.173 174.900 -0.083 0.000 1.014 278 G CA 0.666 45.739 45.100 -0.046 0.000 0.619 278 G HN 0.839 nan 8.290 nan 0.000 0.525 279 R N 0.918 121.318 120.500 -0.166 0.000 2.707 279 R HA 0.531 4.869 4.340 -0.002 0.000 0.270 279 R C 0.481 176.762 176.300 -0.033 0.000 1.083 279 R CA 0.653 56.572 56.100 -0.301 0.000 1.182 279 R CB 0.369 30.120 30.300 -0.914 0.000 1.084 279 R HN 0.487 nan 8.270 nan 0.000 0.528 280 T N -1.670 112.909 114.554 0.042 0.000 2.893 280 T HA 0.603 4.951 4.350 -0.002 0.000 0.291 280 T C -0.072 174.893 174.700 0.441 0.000 1.028 280 T CA -0.887 61.352 62.100 0.232 0.000 0.995 280 T CB 1.111 70.065 68.868 0.144 0.000 1.051 280 T HN 0.384 nan 8.240 nan 0.000 0.470 281 I N 3.179 124.001 120.570 0.420 0.000 2.378 281 I HA 0.325 4.494 4.170 -0.002 0.000 0.291 281 I C 0.230 176.419 176.117 0.119 0.000 0.992 281 I CA -1.238 60.216 61.300 0.256 0.000 1.154 281 I CB 1.561 39.556 38.000 -0.008 0.000 1.315 281 I HN 0.787 nan 8.210 nan 0.000 0.448 282 L N 6.898 128.124 121.223 0.006 0.000 3.833 282 L HA -0.298 4.040 4.340 -0.002 0.000 0.447 282 L C 1.287 178.268 176.870 0.186 0.000 1.213 282 L CA 0.827 55.699 54.840 0.053 0.000 0.801 282 L CB -1.738 40.291 42.059 -0.050 0.000 1.676 282 L HN 1.166 nan 8.230 nan 0.000 0.883 283 G N -1.663 107.237 108.800 0.167 0.000 2.196 283 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.268 283 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.268 283 G C 0.354 175.357 174.900 0.173 0.000 0.975 283 G CA 0.427 45.615 45.100 0.146 0.000 0.648 283 G HN 1.348 nan 8.290 nan 0.000 0.538 284 A N -0.490 122.488 122.820 0.263 0.000 2.312 284 A HA 0.904 5.222 4.320 -0.002 0.000 0.326 284 A C 0.931 178.655 177.584 0.234 0.000 1.172 284 A CA 0.659 52.849 52.037 0.256 0.000 0.821 284 A CB 1.538 20.756 19.000 0.364 0.000 1.166 284 A HN 1.675 nan 8.150 nan 0.000 0.493 285 A N 0.940 123.845 122.820 0.142 0.000 2.379 285 A HA 0.623 4.941 4.320 -0.002 0.000 0.236 285 A C 0.728 178.375 177.584 0.104 0.000 1.272 285 A CA 0.860 52.969 52.037 0.120 0.000 0.886 285 A CB -0.604 18.438 19.000 0.070 0.000 0.962 285 A HN 2.129 nan 8.150 nan 0.000 0.504 286 A N -1.072 121.803 122.820 0.090 0.000 2.599 286 A HA 0.628 4.947 4.320 -0.002 0.000 0.290 286 A C -1.454 176.061 177.584 -0.115 0.000 1.101 286 A CA -0.689 51.360 52.037 0.020 0.000 0.674 286 A CB 0.250 19.238 19.000 -0.019 0.000 1.277 286 A HN 0.239 nan 8.150 nan 0.000 0.419 287 L N 0.800 121.924 121.223 -0.166 0.000 2.349 287 L HA 0.573 4.911 4.340 -0.002 0.000 0.275 287 L C 0.368 176.826 176.870 -0.687 0.000 1.115 287 L CA 0.049 54.653 54.840 -0.393 0.000 0.820 287 L CB 0.674 42.691 42.059 -0.070 0.000 1.135 287 L HN 0.726 nan 8.230 nan 0.000 0.445 288 E N 1.923 121.292 120.200 -1.385 0.000 2.115 288 E HA 0.186 4.534 4.350 -0.002 0.000 0.282 288 E C -0.324 175.915 176.600 -0.602 0.000 0.987 288 E CA -0.311 55.419 56.400 -1.116 0.000 0.797 288 E CB 0.775 29.415 29.700 -1.766 0.000 1.086 288 E HN 0.563 nan 8.360 nan 0.000 0.397 289 D N 3.150 123.333 120.400 -0.362 0.000 2.440 289 D HA 0.015 4.654 4.640 -0.002 0.000 0.216 289 D C -0.175 176.031 176.300 -0.156 0.000 1.150 289 D CA 0.011 53.876 54.000 -0.226 0.000 0.832 289 D CB 0.219 40.877 40.800 -0.237 0.000 0.992 289 D HN 0.495 nan 8.370 nan 0.000 0.502 290 E N 0.245 120.355 120.200 -0.151 0.000 2.609 290 E HA 0.447 4.795 4.350 -0.002 0.000 0.208 290 E C -0.540 176.042 176.600 -0.029 0.000 1.013 290 E CA -0.364 55.979 56.400 -0.094 0.000 1.093 290 E CB 1.172 30.803 29.700 -0.114 0.000 1.129 290 E HN 0.301 nan 8.360 nan 0.000 0.450 291 A N 1.234 124.066 122.820 0.021 0.000 2.359 291 A HA 0.487 4.806 4.320 -0.002 0.000 0.303 291 A C 0.098 177.747 177.584 0.107 0.000 1.066 291 A CA -0.677 51.442 52.037 0.135 0.000 0.730 291 A CB 0.975 20.174 19.000 0.332 0.000 1.211 291 A HN 0.104 nan 8.150 nan 0.000 0.439 292 T N 0.368 114.991 114.554 0.116 0.000 2.927 292 T HA 0.597 4.946 4.350 -0.002 0.000 0.281 292 T C -2.026 172.746 174.700 0.120 0.000 0.998 292 T CA -1.848 60.318 62.100 0.110 0.000 1.019 292 T CB 1.213 70.165 68.868 0.139 0.000 1.061 292 T HN 0.190 nan 8.240 nan 0.000 0.518 293 P HA -0.114 nan 4.420 nan 0.000 0.216 293 P C 1.162 178.570 177.300 0.180 0.000 1.154 293 P CA 0.852 64.017 63.100 0.108 0.000 0.865 293 P CB -0.118 31.638 31.700 0.093 0.000 0.789 294 F N 0.859 120.840 119.950 0.052 0.000 2.186 294 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 294 F C 1.521 177.371 175.800 0.083 0.000 1.090 294 F CA 1.370 59.408 58.000 0.064 0.000 1.307 294 F CB -0.895 38.151 39.000 0.077 0.000 1.019 294 F HN -0.154 nan 8.300 nan 0.000 0.489 295 D N -0.149 120.264 120.400 0.023 0.000 2.182 295 D HA -0.149 4.490 4.640 -0.002 0.000 0.201 295 D C 2.507 178.854 176.300 0.079 0.000 0.986 295 D CA 1.387 55.371 54.000 -0.026 0.000 0.847 295 D CB -0.452 40.413 40.800 0.110 0.000 0.942 295 D HN 0.232 nan 8.370 nan 0.000 0.467 296 V N 0.249 120.219 119.914 0.092 0.000 2.256 296 V HA -0.163 3.956 4.120 -0.002 0.000 0.240 296 V C 2.660 178.778 176.094 0.040 0.000 1.036 296 V CA 0.776 63.116 62.300 0.067 0.000 1.008 296 V CB -0.607 31.169 31.823 -0.078 0.000 0.648 296 V HN 0.023 nan 8.190 nan 0.000 0.453 297 V N 0.292 120.220 119.914 0.023 0.000 2.277 297 V HA -0.353 3.766 4.120 -0.002 0.000 0.253 297 V C 2.596 178.680 176.094 -0.017 0.000 1.067 297 V CA 2.479 64.796 62.300 0.028 0.000 1.047 297 V CB -0.844 31.042 31.823 0.105 0.000 0.649 297 V HN 0.468 nan 8.190 nan 0.000 0.447 298 R N -0.764 119.654 120.500 -0.137 0.000 2.303 298 R HA -0.189 4.149 4.340 -0.002 0.000 0.225 298 R C 2.049 178.276 176.300 -0.122 0.000 1.114 298 R CA 1.740 57.694 56.100 -0.244 0.000 1.007 298 R CB 0.036 29.997 30.300 -0.564 0.000 0.861 298 R HN 0.716 nan 8.270 nan 0.000 0.471 299 Q N -2.557 117.225 119.800 -0.031 0.000 2.123 299 Q HA 0.057 4.396 4.340 -0.002 0.000 0.244 299 Q C 0.507 176.543 176.000 0.060 0.000 0.769 299 Q CA -0.075 55.733 55.803 0.008 0.000 0.938 299 Q CB 0.802 29.563 28.738 0.038 0.000 1.170 299 Q HN 0.313 nan 8.270 nan 0.000 0.469 300 C N -0.283 119.056 119.300 0.066 0.000 3.642 300 C HA 0.303 4.762 4.460 -0.002 0.000 0.305 300 C C 2.169 177.175 174.990 0.025 0.000 1.492 300 C CA 0.127 59.179 59.018 0.057 0.000 1.809 300 C CB 0.062 27.840 27.740 0.062 0.000 2.639 300 C HN 0.510 nan 8.230 nan 0.000 0.672 301 S N 1.232 116.943 115.700 0.018 0.000 2.409 301 S HA -0.106 4.363 4.470 -0.002 0.000 0.237 301 S C 1.459 176.066 174.600 0.011 0.000 1.060 301 S CA 1.802 60.010 58.200 0.014 0.000 1.052 301 S CB -0.602 62.607 63.200 0.016 0.000 0.871 301 S HN 0.778 nan 8.310 nan 0.000 0.465 302 G N 0.000 108.806 108.800 0.011 0.000 5.446 302 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 302 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 302 G CA 0.000 45.105 45.100 0.008 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925