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 3lzk_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXKLATLK DSTRDGKLVV VSKDLTRCSE VGHIARTLQA ALDDWAHAGP DATA SEQUENCE RLERVAEGIE TGAQPTXRFH EHDAASPLPR AFQWADGSAY VNHVELVRKA DATA SEQUENCE RNAEXPASFW TDPLIYQGGS DSFLGPRDPI LXADDAWGID XEGEAAVIVD DATA SEQUENCE DVPXGATLDE AKAAIRLVXL VNDVSLRGLI PGELAKGFGF YQSKPSSAFS DATA SEQUENCE PVAVTPEELG EAWDGGKLHL PLHVDLNGEP FGRANAGIDX TFDFPQLIVH DATA SEQUENCE AARTRPLSAG TIIGSGTVSN KLEGGPGRPV SEGGAGYSCI AELRXIETIE DATA SEQUENCE GGAPKTQFLK FGDVVRIEXK DRTGHSIFGA IEQKVGKYER 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.797 175.800 -0.004 0.000 0.967 -2 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 -2 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 -1 Q N 3.715 122.993 119.800 -0.870 0.000 2.359 -1 Q HA 0.672 5.009 4.340 -0.005 0.000 0.274 -1 Q C -0.249 175.294 176.000 -0.761 0.000 1.074 -1 Q CA -0.636 54.814 55.803 -0.588 0.000 0.810 -1 Q CB 2.625 31.198 28.738 -0.276 0.000 1.342 -1 Q HN 1.378 nan 8.270 nan 0.000 0.427 3 L N 1.441 122.632 121.223 -0.054 0.000 2.370 3 L HA 0.914 5.251 4.340 -0.005 0.000 0.266 3 L C -0.616 176.223 176.870 -0.053 0.000 1.002 3 L CA -0.943 53.872 54.840 -0.043 0.000 0.818 3 L CB 2.068 44.146 42.059 0.031 0.000 1.325 3 L HN 0.869 nan 8.230 nan 0.000 0.418 4 A N 0.812 123.603 122.820 -0.048 0.000 2.566 4 A HA 0.877 5.194 4.320 -0.005 0.000 0.292 4 A C -0.962 176.672 177.584 0.084 0.000 1.112 4 A CA -0.493 51.568 52.037 0.040 0.000 0.707 4 A CB 2.117 21.162 19.000 0.075 0.000 1.302 4 A HN 0.537 nan 8.150 nan 0.000 0.409 5 T N 1.784 116.407 114.554 0.116 0.000 2.809 5 T HA 0.525 4.872 4.350 -0.005 0.000 0.284 5 T C -0.554 174.222 174.700 0.125 0.000 0.992 5 T CA -0.156 62.002 62.100 0.096 0.000 0.957 5 T CB 0.438 69.340 68.868 0.056 0.000 0.942 5 T HN 0.440 nan 8.240 nan 0.000 0.439 6 L N 3.501 124.797 121.223 0.122 0.000 2.292 6 L HA 0.423 4.760 4.340 -0.005 0.000 0.284 6 L C 0.739 177.653 176.870 0.073 0.000 1.065 6 L CA -0.941 53.966 54.840 0.112 0.000 0.806 6 L CB 0.925 43.058 42.059 0.122 0.000 1.175 6 L HN 0.458 nan 8.230 nan 0.000 0.431 7 K N 2.633 123.068 120.400 0.059 0.000 2.524 7 K HA 0.052 4.369 4.320 -0.005 0.000 0.279 7 K C -0.614 176.012 176.600 0.043 0.000 0.993 7 K CA 0.282 56.596 56.287 0.046 0.000 1.030 7 K CB 0.337 32.860 32.500 0.038 0.000 0.891 7 K HN 0.623 nan 8.250 nan 0.000 0.488 8 D N -0.833 119.589 120.400 0.036 0.000 3.103 8 D HA -0.015 4.622 4.640 -0.005 0.000 0.337 8 D C 0.182 176.498 176.300 0.027 0.000 1.356 8 D CA -0.539 53.480 54.000 0.033 0.000 0.951 8 D CB -0.227 40.595 40.800 0.036 0.000 1.438 8 D HN 0.246 nan 8.370 nan 0.000 0.562 9 S N -1.490 114.225 115.700 0.024 0.000 2.603 9 S HA 0.174 4.641 4.470 -0.005 0.000 0.220 9 S C 0.949 175.561 174.600 0.020 0.000 0.967 9 S CA 0.648 58.860 58.200 0.021 0.000 0.920 9 S CB -1.156 62.055 63.200 0.019 0.000 0.773 9 S HN 0.839 nan 8.310 nan 0.000 0.529 10 T N -0.946 113.621 114.554 0.021 0.000 2.944 10 T HA 0.509 4.856 4.350 -0.005 0.000 0.284 10 T C 0.797 175.507 174.700 0.017 0.000 1.010 10 T CA -1.055 61.056 62.100 0.019 0.000 1.025 10 T CB 1.508 70.389 68.868 0.021 0.000 1.079 10 T HN 0.089 nan 8.240 nan 0.000 0.516 11 R N 0.275 120.781 120.500 0.011 0.000 2.092 11 R HA -0.004 4.333 4.340 -0.005 0.000 0.231 11 R C 1.221 177.520 176.300 -0.001 0.000 1.119 11 R CA 1.429 57.531 56.100 0.003 0.000 0.970 11 R CB -0.090 30.207 30.300 -0.005 0.000 0.864 11 R HN 0.683 nan 8.270 nan 0.000 0.440 12 D N -0.299 120.102 120.400 0.003 0.000 2.350 12 D HA 0.104 4.741 4.640 -0.005 0.000 0.213 12 D C 0.986 177.296 176.300 0.016 0.000 1.031 12 D CA 0.787 54.788 54.000 0.001 0.000 0.861 12 D CB 0.566 41.367 40.800 0.002 0.000 0.926 12 D HN 0.305 nan 8.370 nan 0.000 0.520 13 G N 1.842 110.656 108.800 0.024 0.000 2.698 13 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.233 13 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.233 13 G C -0.324 174.599 174.900 0.038 0.000 1.352 13 G CA -0.393 44.728 45.100 0.034 0.000 0.879 13 G HN 0.278 nan 8.290 nan 0.000 0.567 14 K N -0.356 120.073 120.400 0.049 0.000 2.483 14 K HA 0.580 4.897 4.320 -0.005 0.000 0.256 14 K C -0.105 176.529 176.600 0.057 0.000 0.961 14 K CA -0.981 55.336 56.287 0.050 0.000 0.873 14 K CB 1.142 33.674 32.500 0.054 0.000 1.107 14 K HN 0.739 nan 8.250 nan 0.000 0.432 15 L N 5.786 127.035 121.223 0.044 0.000 2.455 15 L HA 0.197 4.534 4.340 -0.005 0.000 0.272 15 L C -0.816 176.075 176.870 0.034 0.000 1.174 15 L CA 0.320 55.183 54.840 0.039 0.000 0.869 15 L CB 0.942 43.017 42.059 0.027 0.000 1.130 15 L HN 0.428 nan 8.230 nan 0.000 0.474 16 V N 3.422 123.353 119.914 0.029 0.000 2.962 16 V HA 0.678 4.795 4.120 -0.005 0.000 0.313 16 V C -0.533 175.532 176.094 -0.047 0.000 1.099 16 V CA -0.902 61.401 62.300 0.004 0.000 0.971 16 V CB 1.760 33.602 31.823 0.033 0.000 1.028 16 V HN 0.479 nan 8.190 nan 0.000 0.430 17 V N 3.463 123.342 119.914 -0.058 0.000 2.465 17 V HA 0.550 4.667 4.120 -0.005 0.000 0.279 17 V C 0.118 176.123 176.094 -0.149 0.000 1.045 17 V CA -0.302 61.947 62.300 -0.083 0.000 0.938 17 V CB 1.387 33.180 31.823 -0.051 0.000 0.986 17 V HN 0.785 nan 8.190 nan 0.000 0.467 18 V N 3.981 123.764 119.914 -0.218 0.000 2.581 18 V HA 0.450 4.567 4.120 -0.005 0.000 0.303 18 V C 0.432 176.406 176.094 -0.199 0.000 1.041 18 V CA -0.603 61.492 62.300 -0.341 0.000 0.907 18 V CB 2.193 33.617 31.823 -0.666 0.000 0.994 18 V HN 1.034 nan 8.190 nan 0.000 0.442 19 S N 3.955 119.560 115.700 -0.159 0.000 2.573 19 S HA 0.171 4.638 4.470 -0.005 0.000 0.277 19 S C 0.988 175.535 174.600 -0.088 0.000 1.346 19 S CA -0.521 57.629 58.200 -0.084 0.000 1.034 19 S CB 0.680 63.845 63.200 -0.058 0.000 0.879 19 S HN 0.606 nan 8.310 nan 0.000 0.528 20 K N 1.627 121.994 120.400 -0.055 0.000 2.103 20 K HA -0.121 4.196 4.320 -0.005 0.000 0.207 20 K C 1.353 177.900 176.600 -0.088 0.000 1.048 20 K CA 1.809 58.051 56.287 -0.074 0.000 0.930 20 K CB -0.980 31.485 32.500 -0.059 0.000 0.716 20 K HN 0.940 nan 8.250 nan 0.000 0.444 21 D N 0.563 120.914 120.400 -0.082 0.000 2.349 21 D HA -0.060 4.577 4.640 -0.005 0.000 0.224 21 D C 0.619 176.900 176.300 -0.032 0.000 1.029 21 D CA -0.028 53.918 54.000 -0.089 0.000 0.879 21 D CB -0.272 40.463 40.800 -0.108 0.000 0.906 21 D HN 0.220 nan 8.370 nan 0.000 0.528 22 L N -0.471 120.735 121.223 -0.028 0.000 4.496 22 L HA -0.274 4.063 4.340 -0.005 0.000 0.419 22 L C 1.382 178.348 176.870 0.160 0.000 1.139 22 L CA 0.994 55.863 54.840 0.048 0.000 0.975 22 L CB -2.798 39.334 42.059 0.123 0.000 2.099 22 L HN 0.372 nan 8.230 nan 0.000 0.818 23 T N -4.358 110.238 114.554 0.071 0.000 3.023 23 T HA 0.191 4.538 4.350 -0.005 0.000 0.249 23 T C 0.979 175.718 174.700 0.065 0.000 1.050 23 T CA -0.085 62.060 62.100 0.076 0.000 1.088 23 T CB 0.398 69.282 68.868 0.027 0.000 0.946 23 T HN 0.275 nan 8.240 nan 0.000 0.480 24 R N 0.554 121.070 120.500 0.027 0.000 2.803 24 R HA 0.724 5.061 4.340 -0.005 0.000 0.276 24 R C -0.711 175.573 176.300 -0.027 0.000 0.978 24 R CA -0.599 55.505 56.100 0.007 0.000 0.939 24 R CB 1.740 32.031 30.300 -0.015 0.000 1.179 24 R HN 0.550 nan 8.270 nan 0.000 0.472 25 C N -1.768 117.528 119.300 -0.007 0.000 3.318 25 C HA 0.802 5.259 4.460 -0.005 0.000 0.322 25 C C -0.509 174.476 174.990 -0.008 0.000 1.398 25 C CA -0.905 58.087 59.018 -0.044 0.000 1.339 25 C CB 1.871 29.593 27.740 -0.031 0.000 1.668 25 C HN 0.737 nan 8.230 nan 0.000 0.462 26 S N 0.085 115.776 115.700 -0.015 0.000 2.575 26 S HA 0.474 4.941 4.470 -0.005 0.000 0.278 26 S C -0.960 173.652 174.600 0.020 0.000 1.139 26 S CA -0.122 58.083 58.200 0.007 0.000 0.954 26 S CB 1.278 64.478 63.200 -0.000 0.000 1.054 26 S HN 0.942 nan 8.310 nan 0.000 0.483 27 E N 1.602 121.825 120.200 0.038 0.000 2.418 27 E HA 0.281 4.628 4.350 -0.005 0.000 0.261 27 E C -0.014 176.625 176.600 0.064 0.000 1.070 27 E CA -0.008 56.421 56.400 0.048 0.000 0.931 27 E CB 0.610 30.342 29.700 0.053 0.000 0.954 27 E HN 0.548 nan 8.360 nan 0.000 0.439 28 V N 1.291 121.237 119.914 0.053 0.000 2.793 28 V HA 0.378 4.495 4.120 -0.005 0.000 0.361 28 V C 0.736 176.828 176.094 -0.003 0.000 1.298 28 V CA 0.032 62.355 62.300 0.038 0.000 1.343 28 V CB 0.559 32.341 31.823 -0.067 0.000 1.410 28 V HN 0.715 nan 8.190 nan 0.000 0.656 29 G N 1.299 110.156 108.800 0.096 0.000 2.470 29 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.220 29 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.220 29 G C 1.249 176.191 174.900 0.069 0.000 1.121 29 G CA 1.306 46.444 45.100 0.064 0.000 0.766 29 G HN 0.927 nan 8.290 nan 0.000 0.553 30 H N -0.327 118.736 119.070 -0.012 0.000 2.546 30 H HA 0.204 4.757 4.556 -0.005 0.000 0.277 30 H C 1.933 177.248 175.328 -0.021 0.000 1.004 30 H CA 0.554 56.593 56.048 -0.016 0.000 1.231 30 H CB -0.137 29.613 29.762 -0.020 0.000 1.382 30 H HN 0.442 nan 8.280 nan 0.000 0.580 31 I N 0.176 120.467 120.570 -0.465 0.000 3.136 31 I HA 0.367 4.534 4.170 -0.005 0.000 0.262 31 I C 0.663 176.681 176.117 -0.165 0.000 1.132 31 I CA 0.494 61.587 61.300 -0.346 0.000 1.450 31 I CB 0.488 38.227 38.000 -0.435 0.000 1.315 31 I HN 0.305 nan 8.210 nan 0.000 0.460 32 A N 0.196 122.938 122.820 -0.130 0.000 2.532 32 A HA 0.472 4.789 4.320 -0.005 0.000 0.296 32 A C 0.146 177.716 177.584 -0.023 0.000 1.058 32 A CA -0.615 51.390 52.037 -0.054 0.000 0.729 32 A CB 1.125 20.101 19.000 -0.039 0.000 1.285 32 A HN 0.001 nan 8.150 nan 0.000 0.396 33 R N 0.467 120.968 120.500 0.002 0.000 2.153 33 R HA 0.031 4.368 4.340 -0.005 0.000 0.218 33 R C 0.637 176.951 176.300 0.025 0.000 1.072 33 R CA 1.736 57.846 56.100 0.017 0.000 0.990 33 R CB 0.024 30.338 30.300 0.023 0.000 0.889 33 R HN 0.927 nan 8.270 nan 0.000 0.452 34 T N -3.179 111.393 114.554 0.029 0.000 2.896 34 T HA 0.240 4.587 4.350 -0.005 0.000 0.297 34 T C 0.729 175.458 174.700 0.048 0.000 1.108 34 T CA -0.883 61.239 62.100 0.037 0.000 1.004 34 T CB 1.768 70.658 68.868 0.037 0.000 1.159 34 T HN -0.095 nan 8.240 nan 0.000 0.499 35 L N 1.078 122.331 121.223 0.049 0.000 2.046 35 L HA 0.023 4.360 4.340 -0.005 0.000 0.208 35 L C 2.684 179.609 176.870 0.092 0.000 1.077 35 L CA 2.148 57.031 54.840 0.070 0.000 0.747 35 L CB -1.122 40.960 42.059 0.038 0.000 0.896 35 L HN 0.941 nan 8.230 nan 0.000 0.432 36 Q N -0.179 119.664 119.800 0.072 0.000 2.096 36 Q HA -0.167 4.170 4.340 -0.005 0.000 0.204 36 Q C 2.173 178.253 176.000 0.134 0.000 0.982 36 Q CA 2.250 58.117 55.803 0.107 0.000 0.850 36 Q CB -0.517 28.284 28.738 0.105 0.000 0.901 36 Q HN 0.600 nan 8.270 nan 0.000 0.422 37 A N 0.325 123.208 122.820 0.106 0.000 1.908 37 A HA -0.118 4.199 4.320 -0.005 0.000 0.218 37 A C 2.319 179.965 177.584 0.104 0.000 1.181 37 A CA 2.101 54.194 52.037 0.094 0.000 0.627 37 A CB -1.303 17.733 19.000 0.061 0.000 0.818 37 A HN 0.555 nan 8.150 nan 0.000 0.445 38 A N -0.407 122.482 122.820 0.114 0.000 1.902 38 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 38 A C 2.182 179.958 177.584 0.320 0.000 1.181 38 A CA 1.564 53.687 52.037 0.142 0.000 0.623 38 A CB -0.605 18.478 19.000 0.139 0.000 0.818 38 A HN 0.481 nan 8.150 nan 0.000 0.443 39 L N -0.589 120.835 121.223 0.336 0.000 2.093 39 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 39 L C 1.981 178.991 176.870 0.232 0.000 1.085 39 L CA 1.285 56.315 54.840 0.318 0.000 0.755 39 L CB -0.607 41.533 42.059 0.136 0.000 0.904 39 L HN 0.273 nan 8.230 nan 0.000 0.435 40 D N -0.374 120.131 120.400 0.175 0.000 2.182 40 D HA -0.192 4.445 4.640 -0.005 0.000 0.201 40 D C 0.977 177.359 176.300 0.137 0.000 0.986 40 D CA 1.355 55.433 54.000 0.130 0.000 0.847 40 D CB -0.068 40.795 40.800 0.106 0.000 0.942 40 D HN 0.220 nan 8.370 nan 0.000 0.467 41 D N -1.147 119.352 120.400 0.164 0.000 2.819 41 D HA -0.012 4.625 4.640 -0.005 0.000 0.326 41 D C 1.029 177.431 176.300 0.170 0.000 1.408 41 D CA -0.515 53.581 54.000 0.160 0.000 0.811 41 D CB -0.334 40.532 40.800 0.110 0.000 1.148 41 D HN 0.103 nan 8.370 nan 0.000 0.457 42 W N 1.270 122.583 121.300 0.023 0.000 2.338 42 W HA -0.251 4.406 4.660 -0.005 0.000 0.304 42 W C 1.547 178.045 176.519 -0.035 0.000 1.212 42 W CA 1.897 59.240 57.345 -0.004 0.000 1.264 42 W CB -0.181 29.270 29.460 -0.014 0.000 1.142 42 W HN 0.238 nan 8.180 nan 0.000 0.512 43 A N -0.299 122.566 122.820 0.075 0.000 2.032 43 A HA -0.260 4.057 4.320 -0.005 0.000 0.221 43 A C 1.450 178.810 177.584 -0.374 0.000 1.165 43 A CA 2.235 54.185 52.037 -0.145 0.000 0.645 43 A CB -1.038 17.834 19.000 -0.213 0.000 0.807 43 A HN 0.588 nan 8.150 nan 0.000 0.453 44 H N -2.156 116.857 119.070 -0.095 0.000 2.460 44 H HA 0.403 4.956 4.556 -0.005 0.000 0.297 44 H C 2.401 177.606 175.328 -0.204 0.000 1.023 44 H CA 0.674 56.651 56.048 -0.118 0.000 1.321 44 H CB 0.053 29.774 29.762 -0.068 0.000 1.455 44 H HN 0.454 nan 8.280 nan 0.000 0.539 45 A N 0.772 123.503 122.820 -0.150 0.000 1.929 45 A HA -0.019 4.298 4.320 -0.005 0.000 0.216 45 A C 2.510 179.767 177.584 -0.544 0.000 1.176 45 A CA 1.355 53.224 52.037 -0.280 0.000 0.628 45 A CB -1.197 17.674 19.000 -0.214 0.000 0.816 45 A HN 0.467 nan 8.150 nan 0.000 0.444 46 G N 0.618 108.825 108.800 -0.990 0.000 2.545 46 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.217 46 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.217 46 G C -0.231 174.323 174.900 -0.576 0.000 1.218 46 G CA 1.406 45.694 45.100 -1.352 0.000 0.787 46 G HN 0.490 nan 8.290 nan 0.000 0.571 47 P HA -0.078 nan 4.420 nan 0.000 0.217 47 P C 1.879 179.086 177.300 -0.154 0.000 1.148 47 P CA 1.148 64.138 63.100 -0.183 0.000 0.828 47 P CB -0.069 31.554 31.700 -0.129 0.000 0.783 48 R N -0.861 119.529 120.500 -0.185 0.000 2.090 48 R HA 0.027 4.364 4.340 -0.005 0.000 0.228 48 R C 2.327 178.536 176.300 -0.151 0.000 1.110 48 R CA 0.957 56.971 56.100 -0.144 0.000 0.973 48 R CB -0.910 29.302 30.300 -0.146 0.000 0.869 48 R HN 0.243 nan 8.270 nan 0.000 0.440 49 L N 0.753 121.851 121.223 -0.208 0.000 2.093 49 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 49 L C 2.106 178.922 176.870 -0.090 0.000 1.085 49 L CA 1.322 56.066 54.840 -0.161 0.000 0.755 49 L CB -0.419 41.517 42.059 -0.204 0.000 0.904 49 L HN 0.218 nan 8.230 nan 0.000 0.435 50 E N 0.187 120.339 120.200 -0.080 0.000 2.085 50 E HA -0.243 4.104 4.350 -0.005 0.000 0.194 50 E C 2.329 178.916 176.600 -0.023 0.000 0.994 50 E CA 1.077 57.491 56.400 0.022 0.000 0.801 50 E CB -0.098 29.633 29.700 0.052 0.000 0.743 50 E HN 0.362 nan 8.360 nan 0.000 0.453 51 R N 0.413 120.872 120.500 -0.069 0.000 2.091 51 R HA -0.130 4.207 4.340 -0.005 0.000 0.238 51 R C 2.384 178.608 176.300 -0.127 0.000 1.136 51 R CA 1.005 57.041 56.100 -0.107 0.000 0.959 51 R CB -0.280 29.976 30.300 -0.073 0.000 0.856 51 R HN 0.029 nan 8.270 nan 0.000 0.437 52 V N 0.541 120.404 119.914 -0.085 0.000 2.295 52 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 52 V C 2.333 178.368 176.094 -0.097 0.000 1.049 52 V CA 1.960 64.218 62.300 -0.070 0.000 1.024 52 V CB -0.754 31.047 31.823 -0.037 0.000 0.648 52 V HN 0.464 nan 8.190 nan 0.000 0.447 53 A N -0.386 122.390 122.820 -0.074 0.000 1.917 53 A HA -0.324 3.993 4.320 -0.005 0.000 0.219 53 A C 2.288 179.735 177.584 -0.228 0.000 1.182 53 A CA 2.279 54.300 52.037 -0.028 0.000 0.633 53 A CB -0.584 18.510 19.000 0.157 0.000 0.819 53 A HN 0.647 nan 8.150 nan 0.000 0.448 54 E N -0.733 119.102 120.200 -0.608 0.000 2.077 54 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 54 E C 2.055 178.348 176.600 -0.511 0.000 0.989 54 E CA 1.019 56.731 56.400 -1.146 0.000 0.800 54 E CB -0.428 28.630 29.700 -1.070 0.000 0.746 54 E HN 0.525 nan 8.360 nan 0.000 0.452 55 G N 1.020 109.641 108.800 -0.299 0.000 2.422 55 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.218 55 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.218 55 G C 1.563 176.386 174.900 -0.128 0.000 1.146 55 G CA 0.693 45.688 45.100 -0.175 0.000 0.769 55 G HN 0.244 nan 8.290 nan 0.000 0.547 56 I N 0.125 120.625 120.570 -0.116 0.000 2.315 56 I HA -0.119 4.048 4.170 -0.005 0.000 0.248 56 I C 2.672 178.752 176.117 -0.060 0.000 1.117 56 I CA 1.072 62.328 61.300 -0.072 0.000 1.404 56 I CB -0.145 37.823 38.000 -0.054 0.000 1.071 56 I HN 0.224 nan 8.210 nan 0.000 0.419 57 E N 0.548 120.704 120.200 -0.073 0.000 2.106 57 E HA -0.228 4.119 4.350 -0.005 0.000 0.192 57 E C 2.092 178.671 176.600 -0.036 0.000 0.984 57 E CA 1.961 58.351 56.400 -0.016 0.000 0.806 57 E CB 0.094 29.839 29.700 0.075 0.000 0.750 57 E HN 0.539 nan 8.360 nan 0.000 0.458 58 T N -3.661 110.844 114.554 -0.082 0.000 3.081 58 T HA 0.178 4.525 4.350 -0.005 0.000 0.255 58 T C 1.413 176.084 174.700 -0.049 0.000 1.113 58 T CA 0.861 62.924 62.100 -0.062 0.000 1.082 58 T CB 0.483 69.300 68.868 -0.084 0.000 0.939 58 T HN 0.278 nan 8.240 nan 0.000 0.506 59 G N 0.676 109.445 108.800 -0.052 0.000 2.157 59 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.248 59 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.248 59 G C 1.073 175.948 174.900 -0.042 0.000 0.979 59 G CA 0.164 45.240 45.100 -0.040 0.000 0.650 59 G HN 1.099 nan 8.290 nan 0.000 0.529 60 A N -0.757 122.031 122.820 -0.054 0.000 2.066 60 A HA 0.401 4.718 4.320 -0.005 0.000 0.218 60 A C 1.357 178.911 177.584 -0.050 0.000 1.157 60 A CA 2.118 54.124 52.037 -0.052 0.000 0.670 60 A CB 0.021 18.984 19.000 -0.062 0.000 0.804 60 A HN 0.937 nan 8.150 nan 0.000 0.453 61 Q N 0.700 120.468 119.800 -0.053 0.000 2.303 61 Q HA 0.456 4.793 4.340 -0.005 0.000 0.257 61 Q C -2.859 173.121 176.000 -0.034 0.000 0.941 61 Q CA -2.443 53.333 55.803 -0.045 0.000 0.931 61 Q CB 0.905 29.613 28.738 -0.050 0.000 1.215 61 Q HN 0.094 nan 8.270 nan 0.000 0.437 62 P HA 0.095 nan 4.420 nan 0.000 0.265 62 P C -1.078 176.214 177.300 -0.014 0.000 1.193 62 P CA 0.126 63.214 63.100 -0.020 0.000 0.765 62 P CB 0.854 32.541 31.700 -0.020 0.000 0.823 66 F N 2.522 122.286 119.950 -0.310 0.000 2.410 66 F HA 0.414 4.938 4.527 -0.005 0.000 0.349 66 F C -0.359 175.275 175.800 -0.277 0.000 1.117 66 F CA -0.490 57.376 58.000 -0.224 0.000 1.104 66 F CB 0.759 39.703 39.000 -0.093 0.000 1.122 66 F HN 0.442 nan 8.300 nan 0.000 0.483 67 H N 5.127 123.888 119.070 -0.515 0.000 2.685 67 H HA 0.213 4.766 4.556 -0.005 0.000 0.307 67 H C 0.752 175.709 175.328 -0.619 0.000 1.017 67 H CA -0.445 55.371 56.048 -0.387 0.000 1.237 67 H CB 1.195 30.864 29.762 -0.155 0.000 1.409 67 H HN 0.708 nan 8.280 nan 0.000 0.488 68 E N 1.839 121.784 120.200 -0.424 0.000 2.171 68 E HA -0.218 4.129 4.350 -0.005 0.000 0.197 68 E C 0.979 177.448 176.600 -0.217 0.000 0.997 68 E CA 0.802 56.983 56.400 -0.365 0.000 0.810 68 E CB 0.094 29.686 29.700 -0.180 0.000 0.738 68 E HN 0.708 nan 8.360 nan 0.000 0.467 69 H N 0.177 119.179 119.070 -0.113 0.000 2.543 69 H HA -0.064 4.489 4.556 -0.005 0.000 0.286 69 H C 0.761 176.046 175.328 -0.070 0.000 1.037 69 H CA 0.921 56.925 56.048 -0.074 0.000 1.250 69 H CB 0.296 30.015 29.762 -0.072 0.000 1.373 69 H HN 0.177 nan 8.280 nan 0.000 0.580 70 D N -0.148 120.253 120.400 0.002 0.000 2.398 70 D HA 0.154 4.791 4.640 -0.005 0.000 0.210 70 D C 0.796 177.087 176.300 -0.014 0.000 1.094 70 D CA -0.006 53.995 54.000 0.002 0.000 0.839 70 D CB 0.442 41.259 40.800 0.029 0.000 0.963 70 D HN 0.167 nan 8.370 nan 0.000 0.506 71 A N 0.837 123.620 122.820 -0.061 0.000 2.388 71 A HA 0.617 4.934 4.320 -0.005 0.000 0.257 71 A C 0.602 178.209 177.584 0.037 0.000 1.095 71 A CA -0.202 51.844 52.037 0.015 0.000 0.791 71 A CB 0.612 19.638 19.000 0.043 0.000 1.029 71 A HN 0.141 nan 8.150 nan 0.000 0.489 72 A N 1.557 124.416 122.820 0.063 0.000 2.257 72 A HA 0.646 4.963 4.320 -0.005 0.000 0.290 72 A C 0.826 178.450 177.584 0.067 0.000 1.201 72 A CA -0.251 51.823 52.037 0.060 0.000 0.863 72 A CB -0.127 18.909 19.000 0.060 0.000 1.256 72 A HN 0.917 nan 8.150 nan 0.000 0.506 73 S N 0.853 116.598 115.700 0.075 0.000 2.568 73 S HA 0.202 4.669 4.470 -0.005 0.000 0.282 73 S C -1.597 173.001 174.600 -0.002 0.000 1.338 73 S CA -0.477 57.757 58.200 0.057 0.000 1.045 73 S CB 0.534 63.793 63.200 0.098 0.000 0.873 73 S HN 0.494 nan 8.310 nan 0.000 0.516 74 P HA -0.057 nan 4.420 nan 0.000 0.216 74 P C -0.214 177.035 177.300 -0.084 0.000 1.153 74 P CA 1.129 64.193 63.100 -0.060 0.000 0.858 74 P CB 0.124 31.762 31.700 -0.103 0.000 0.789 75 L N -0.461 120.658 121.223 -0.172 0.000 2.283 75 L HA 0.281 4.618 4.340 -0.005 0.000 0.281 75 L C -1.621 175.260 176.870 0.019 0.000 1.033 75 L CA -1.888 52.892 54.840 -0.099 0.000 0.848 75 L CB 1.659 43.630 42.059 -0.146 0.000 1.226 75 L HN -0.101 nan 8.230 nan 0.000 0.429 76 P HA -0.091 nan 4.420 nan 0.000 0.219 76 P C -0.419 176.947 177.300 0.111 0.000 1.150 76 P CA 1.051 64.218 63.100 0.112 0.000 0.814 76 P CB 0.188 31.915 31.700 0.046 0.000 0.787 77 R N -1.077 119.422 120.500 -0.002 0.000 2.621 77 R HA 0.831 5.168 4.340 -0.005 0.000 0.284 77 R C -1.361 174.826 176.300 -0.188 0.000 0.998 77 R CA -1.061 54.958 56.100 -0.135 0.000 0.895 77 R CB 1.963 32.146 30.300 -0.195 0.000 1.195 77 R HN -0.196 nan 8.270 nan 0.000 0.450 78 A N 1.912 124.622 122.820 -0.184 0.000 2.423 78 A HA 0.629 4.946 4.320 -0.005 0.000 0.304 78 A C -0.607 176.843 177.584 -0.223 0.000 1.104 78 A CA -0.901 51.041 52.037 -0.159 0.000 0.757 78 A CB 0.748 19.834 19.000 0.142 0.000 1.313 78 A HN 0.685 nan 8.150 nan 0.000 0.423 79 F N -0.328 119.663 119.950 0.068 0.000 2.615 79 F HA 0.217 4.741 4.527 -0.005 0.000 0.297 79 F C 1.145 176.994 175.800 0.082 0.000 1.124 79 F CA 1.302 59.336 58.000 0.057 0.000 1.451 79 F CB 0.292 39.316 39.000 0.042 0.000 1.103 79 F HN 0.648 nan 8.300 nan 0.000 0.569 80 Q N -0.531 119.426 119.800 0.262 0.000 2.352 80 Q HA 0.168 4.505 4.340 -0.005 0.000 0.270 80 Q C -1.940 174.269 176.000 0.348 0.000 1.006 80 Q CA -0.574 55.375 55.803 0.243 0.000 0.880 80 Q CB 1.628 30.474 28.738 0.180 0.000 1.392 80 Q HN 0.302 nan 8.270 nan 0.000 0.401 81 W N 4.758 126.128 121.300 0.115 0.000 2.687 81 W HA 0.811 5.468 4.660 -0.005 0.000 0.328 81 W C -2.142 174.385 176.519 0.015 0.000 1.012 81 W CA -0.587 56.841 57.345 0.139 0.000 1.262 81 W CB 1.272 30.931 29.460 0.330 0.000 1.331 81 W HN 0.801 nan 8.180 nan 0.000 0.433 82 A N 4.705 127.306 122.820 -0.365 0.000 2.359 82 A HA 0.440 4.757 4.320 -0.005 0.000 0.303 82 A C -1.751 175.341 177.584 -0.820 0.000 1.066 82 A CA -0.444 51.241 52.037 -0.586 0.000 0.730 82 A CB 1.726 20.596 19.000 -0.217 0.000 1.211 82 A HN 0.517 nan 8.150 nan 0.000 0.439 83 D N 1.915 121.672 120.400 -1.071 0.000 2.408 83 D HA 0.571 5.208 4.640 -0.005 0.000 0.243 83 D C 0.605 176.701 176.300 -0.341 0.000 1.075 83 D CA 0.410 53.889 54.000 -0.867 0.000 0.832 83 D CB 1.627 41.722 40.800 -1.174 0.000 1.162 83 D HN 0.674 nan 8.370 nan 0.000 0.515 84 G N 1.046 109.757 108.800 -0.149 0.000 2.563 84 G HA2 0.420 4.377 3.960 -0.005 0.000 0.283 84 G HA3 0.420 4.377 3.960 -0.005 0.000 0.283 84 G C -0.416 174.505 174.900 0.035 0.000 1.309 84 G CA -0.506 44.558 45.100 -0.060 0.000 1.022 84 G HN 0.372 nan 8.290 nan 0.000 0.501 85 S N -0.345 115.390 115.700 0.060 0.000 2.112 85 S HA 0.422 4.889 4.470 -0.005 0.000 0.151 85 S C 1.060 175.757 174.600 0.161 0.000 1.723 85 S CA 0.081 58.365 58.200 0.141 0.000 1.263 85 S CB 0.955 64.259 63.200 0.173 0.000 1.194 85 S HN 0.872 nan 8.310 nan 0.000 0.419 86 A N 0.775 123.659 122.820 0.107 0.000 2.014 86 A HA 0.085 4.402 4.320 -0.005 0.000 0.218 86 A C 0.276 177.756 177.584 -0.173 0.000 1.163 86 A CA 0.912 52.934 52.037 -0.025 0.000 0.652 86 A CB -0.375 18.449 19.000 -0.294 0.000 0.808 86 A HN 0.666 nan 8.150 nan 0.000 0.449 87 Y N 0.028 120.368 120.300 0.066 0.000 2.714 87 Y HA 0.300 4.847 4.550 -0.005 0.000 0.333 87 Y C 1.167 177.140 175.900 0.121 0.000 1.220 87 Y CA -0.504 57.645 58.100 0.082 0.000 1.513 87 Y CB 0.224 38.728 38.460 0.073 0.000 1.435 87 Y HN -0.032 nan 8.280 nan 0.000 0.489 88 V N 1.261 121.272 119.914 0.160 0.000 3.026 88 V HA -0.297 3.820 4.120 -0.005 0.000 0.265 88 V C 2.100 178.192 176.094 -0.004 0.000 1.121 88 V CA 1.844 64.149 62.300 0.008 0.000 1.142 88 V CB -0.573 31.082 31.823 -0.279 0.000 0.730 88 V HN 0.740 nan 8.190 nan 0.000 0.503 89 N N 0.923 119.754 118.700 0.218 0.000 2.104 89 N HA -0.273 4.464 4.740 -0.005 0.000 0.190 89 N C 1.840 177.444 175.510 0.157 0.000 1.024 89 N CA 2.178 55.367 53.050 0.232 0.000 0.853 89 N CB -0.316 38.332 38.487 0.268 0.000 1.008 89 N HN 0.676 nan 8.380 nan 0.000 0.424 90 H N -0.413 118.728 119.070 0.119 0.000 2.319 90 H HA -0.092 4.461 4.556 -0.005 0.000 0.299 90 H C 2.041 177.400 175.328 0.052 0.000 1.092 90 H CA 2.608 58.712 56.048 0.094 0.000 1.302 90 H CB -0.445 29.387 29.762 0.117 0.000 1.373 90 H HN 0.189 nan 8.280 nan 0.000 0.497 91 V N -1.048 118.895 119.914 0.049 0.000 2.626 91 V HA -0.136 3.981 4.120 -0.005 0.000 0.252 91 V C 2.100 178.104 176.094 -0.150 0.000 1.067 91 V CA 2.147 64.422 62.300 -0.042 0.000 1.081 91 V CB -0.587 31.278 31.823 0.071 0.000 0.686 91 V HN 0.549 nan 8.190 nan 0.000 0.468 92 E N 0.039 120.151 120.200 -0.147 0.000 2.077 92 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 92 E C 2.233 178.765 176.600 -0.113 0.000 0.989 92 E CA 1.599 57.910 56.400 -0.150 0.000 0.800 92 E CB -0.089 29.568 29.700 -0.073 0.000 0.746 92 E HN 0.556 nan 8.360 nan 0.000 0.452 93 L N 0.807 121.967 121.223 -0.105 0.000 2.012 93 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 93 L C 2.863 179.646 176.870 -0.145 0.000 1.073 93 L CA 1.692 56.465 54.840 -0.111 0.000 0.748 93 L CB -1.454 40.537 42.059 -0.113 0.000 0.891 93 L HN 0.306 nan 8.230 nan 0.000 0.431 94 V N -2.348 117.439 119.914 -0.212 0.000 2.427 94 V HA -0.196 3.921 4.120 -0.005 0.000 0.248 94 V C 2.652 178.680 176.094 -0.110 0.000 1.051 94 V CA 1.398 63.602 62.300 -0.159 0.000 1.048 94 V CB -0.778 30.943 31.823 -0.170 0.000 0.666 94 V HN 0.251 nan 8.190 nan 0.000 0.456 95 R N 0.784 121.205 120.500 -0.132 0.000 2.075 95 R HA -0.042 4.295 4.340 -0.005 0.000 0.232 95 R C 2.520 178.758 176.300 -0.104 0.000 1.126 95 R CA 1.793 57.813 56.100 -0.134 0.000 0.963 95 R CB -0.436 29.736 30.300 -0.212 0.000 0.858 95 R HN 0.635 nan 8.270 nan 0.000 0.435 96 K N -0.478 119.865 120.400 -0.095 0.000 2.217 96 K HA -0.028 4.289 4.320 -0.005 0.000 0.202 96 K C 1.678 178.247 176.600 -0.052 0.000 1.051 96 K CA 1.117 57.364 56.287 -0.066 0.000 0.952 96 K CB 0.034 32.503 32.500 -0.052 0.000 0.736 96 K HN 0.216 nan 8.250 nan 0.000 0.453 97 A N 1.600 124.386 122.820 -0.057 0.000 1.929 97 A HA -0.099 4.218 4.320 -0.005 0.000 0.216 97 A C 1.733 179.296 177.584 -0.035 0.000 1.176 97 A CA 0.869 52.880 52.037 -0.043 0.000 0.628 97 A CB -0.296 18.677 19.000 -0.045 0.000 0.816 97 A HN 0.333 nan 8.150 nan 0.000 0.444 98 R N -0.226 120.251 120.500 -0.039 0.000 2.346 98 R HA 0.018 4.355 4.340 -0.005 0.000 0.199 98 R C -0.384 175.896 176.300 -0.033 0.000 1.015 98 R CA 0.459 56.539 56.100 -0.033 0.000 1.058 98 R CB -0.535 29.743 30.300 -0.037 0.000 0.921 98 R HN 0.582 nan 8.270 nan 0.000 0.475 99 N N -0.346 118.332 118.700 -0.035 0.000 2.740 99 N HA -0.207 4.530 4.740 -0.005 0.000 0.248 99 N C -1.085 174.403 175.510 -0.036 0.000 1.062 99 N CA 1.021 54.052 53.050 -0.031 0.000 0.704 99 N CB -0.863 37.610 38.487 -0.023 0.000 0.968 99 N HN 0.486 nan 8.380 nan 0.000 0.547 100 A N -0.794 121.996 122.820 -0.050 0.000 2.380 100 A HA 0.720 5.037 4.320 -0.005 0.000 0.315 100 A C 0.201 177.740 177.584 -0.075 0.000 1.101 100 A CA -0.680 51.322 52.037 -0.058 0.000 0.771 100 A CB 1.494 20.455 19.000 -0.066 0.000 1.287 100 A HN 0.051 nan 8.150 nan 0.000 0.436 104 A N 1.012 123.938 122.820 0.177 0.000 1.986 104 A HA -0.186 4.131 4.320 -0.005 0.000 0.220 104 A C 1.992 179.751 177.584 0.293 0.000 1.171 104 A CA 2.569 54.766 52.037 0.267 0.000 0.640 104 A CB -1.064 18.065 19.000 0.214 0.000 0.811 104 A HN 0.795 nan 8.150 nan 0.000 0.451 105 S N -1.030 114.820 115.700 0.250 0.000 2.420 105 S HA -0.184 4.283 4.470 -0.005 0.000 0.237 105 S C 1.445 176.155 174.600 0.182 0.000 1.023 105 S CA 1.484 59.800 58.200 0.193 0.000 0.991 105 S CB -0.816 62.454 63.200 0.118 0.000 0.792 105 S HN 0.399 nan 8.310 nan 0.000 0.488 106 F N 0.252 120.178 119.950 -0.040 0.000 2.604 106 F HA 0.227 4.751 4.527 -0.006 0.000 0.298 106 F C 1.557 177.304 175.800 -0.089 0.000 1.131 106 F CA -0.280 57.645 58.000 -0.125 0.000 1.457 106 F CB -0.650 38.175 39.000 -0.292 0.000 1.095 106 F HN 0.248 nan 8.300 nan 0.000 0.574 107 W N -0.496 120.964 121.300 0.267 0.000 3.139 107 W HA 0.004 4.662 4.660 -0.004 0.000 0.260 107 W C 1.993 178.627 176.519 0.191 0.000 1.312 107 W CA 0.953 58.376 57.345 0.130 0.000 1.606 107 W CB -0.132 29.356 29.460 0.046 0.000 1.118 107 W HN -0.037 nan 8.180 nan 0.000 0.675 108 T N -5.239 109.602 114.554 0.477 0.000 2.954 108 T HA 0.070 4.417 4.350 -0.005 0.000 0.252 108 T C -0.113 174.759 174.700 0.287 0.000 0.983 108 T CA -0.048 62.298 62.100 0.411 0.000 0.941 108 T CB 0.180 69.188 68.868 0.234 0.000 1.141 108 T HN -0.226 nan 8.240 nan 0.000 0.500 109 D N 3.126 123.595 120.400 0.116 0.000 2.461 109 D HA 0.469 5.106 4.640 -0.005 0.000 0.240 109 D C -2.919 173.078 176.300 -0.505 0.000 1.094 109 D CA -2.340 51.539 54.000 -0.203 0.000 0.868 109 D CB 1.641 42.336 40.800 -0.175 0.000 1.062 109 D HN 0.054 nan 8.370 nan 0.000 0.530 110 P HA 0.095 nan 4.420 nan 0.000 0.266 110 P C -0.401 176.418 177.300 -0.801 0.000 1.195 110 P CA -0.016 62.343 63.100 -1.237 0.000 0.768 110 P CB 0.633 31.456 31.700 -1.461 0.000 0.838 111 L N 3.642 124.607 121.223 -0.431 0.000 2.379 111 L HA 0.598 4.935 4.340 -0.005 0.000 0.269 111 L C 0.458 177.217 176.870 -0.185 0.000 1.084 111 L CA -0.390 54.307 54.840 -0.238 0.000 0.802 111 L CB 0.729 42.765 42.059 -0.037 0.000 1.175 111 L HN 0.349 nan 8.230 nan 0.000 0.448 112 I N 1.483 122.020 120.570 -0.055 0.000 2.841 112 I HA 0.369 4.536 4.170 -0.005 0.000 0.298 112 I C -1.708 174.482 176.117 0.121 0.000 1.304 112 I CA -0.545 60.751 61.300 -0.007 0.000 1.019 112 I CB 2.272 40.260 38.000 -0.020 0.000 1.282 112 I HN 0.597 nan 8.210 nan 0.000 0.432 113 Y N 4.066 124.345 120.300 -0.034 0.000 2.545 113 Y HA 0.695 5.243 4.550 -0.004 0.000 0.348 113 Y C -1.029 174.825 175.900 -0.077 0.000 1.002 113 Y CA -1.151 56.960 58.100 0.018 0.000 1.039 113 Y CB 1.180 39.764 38.460 0.206 0.000 1.271 113 Y HN 0.557 nan 8.280 nan 0.000 0.467 114 Q N 2.184 121.996 119.800 0.020 0.000 2.294 114 Q HA 0.597 4.934 4.340 -0.005 0.000 0.257 114 Q C -0.276 175.716 176.000 -0.013 0.000 0.955 114 Q CA 0.078 55.834 55.803 -0.078 0.000 0.936 114 Q CB 1.061 29.832 28.738 0.055 0.000 1.188 114 Q HN 1.041 nan 8.270 nan 0.000 0.420 115 G N 1.750 110.411 108.800 -0.231 0.000 2.509 115 G HA2 0.601 4.558 3.960 -0.005 0.000 0.328 115 G HA3 0.601 4.558 3.960 -0.005 0.000 0.328 115 G C -0.544 174.533 174.900 0.294 0.000 1.194 115 G CA -0.685 44.446 45.100 0.051 0.000 0.967 115 G HN 0.747 nan 8.290 nan 0.000 0.488 116 G N -0.847 108.131 108.800 0.297 0.000 2.361 116 G HA2 0.393 4.350 3.960 -0.005 0.000 0.260 116 G HA3 0.393 4.350 3.960 -0.005 0.000 0.260 116 G C 0.855 175.793 174.900 0.064 0.000 1.261 116 G CA 0.550 45.718 45.100 0.113 0.000 0.897 116 G HN 1.131 nan 8.290 nan 0.000 0.499 117 S N 0.107 115.737 115.700 -0.117 0.000 2.603 117 S HA 0.065 4.532 4.470 -0.005 0.000 0.232 117 S C 0.984 175.137 174.600 -0.744 0.000 1.016 117 S CA 0.379 58.337 58.200 -0.402 0.000 0.976 117 S CB 0.512 63.757 63.200 0.076 0.000 0.921 117 S HN 0.653 nan 8.310 nan 0.000 0.516 118 D N 0.966 121.062 120.400 -0.507 0.000 2.389 118 D HA 0.124 4.761 4.640 -0.005 0.000 0.206 118 D C 0.224 176.321 176.300 -0.338 0.000 1.055 118 D CA 0.035 53.826 54.000 -0.350 0.000 0.856 118 D CB 0.096 40.795 40.800 -0.168 0.000 0.957 118 D HN 0.301 nan 8.370 nan 0.000 0.509 119 S N 0.219 115.658 115.700 -0.434 0.000 2.794 119 S HA 0.235 4.702 4.470 -0.005 0.000 0.244 119 S C -0.458 174.047 174.600 -0.160 0.000 1.045 119 S CA -0.703 57.359 58.200 -0.230 0.000 1.114 119 S CB -0.311 62.806 63.200 -0.139 0.000 1.085 119 S HN 0.020 nan 8.310 nan 0.000 0.488 120 F N 1.899 121.834 119.950 -0.025 0.000 2.563 120 F HA 0.215 4.739 4.527 -0.005 0.000 0.363 120 F C 0.861 176.652 175.800 -0.015 0.000 1.123 120 F CA -0.653 57.338 58.000 -0.015 0.000 1.307 120 F CB 0.198 39.230 39.000 0.053 0.000 1.115 120 F HN 0.136 nan 8.300 nan 0.000 0.592 121 L N 2.107 123.442 121.223 0.187 0.000 2.436 121 L HA 0.391 4.728 4.340 -0.005 0.000 0.265 121 L C 1.010 177.927 176.870 0.079 0.000 1.168 121 L CA -0.519 54.373 54.840 0.086 0.000 0.815 121 L CB 0.278 42.357 42.059 0.034 0.000 1.109 121 L HN 0.751 nan 8.230 nan 0.000 0.462 122 G N 1.199 110.030 108.800 0.051 0.000 2.539 122 G HA2 0.249 4.206 3.960 -0.005 0.000 0.258 122 G HA3 0.249 4.206 3.960 -0.005 0.000 0.258 122 G C -1.889 173.010 174.900 -0.002 0.000 1.202 122 G CA -0.979 44.141 45.100 0.034 0.000 0.851 122 G HN 0.476 nan 8.290 nan 0.000 0.556 123 P HA -0.089 nan 4.420 nan 0.000 0.218 123 P C 1.434 178.692 177.300 -0.070 0.000 1.146 123 P CA 0.933 64.008 63.100 -0.042 0.000 0.813 123 P CB 0.290 31.974 31.700 -0.026 0.000 0.778 124 R N -1.439 119.011 120.500 -0.085 0.000 2.437 124 R HA 0.196 4.533 4.340 -0.005 0.000 0.257 124 R C -0.068 176.209 176.300 -0.038 0.000 0.927 124 R CA -0.131 55.900 56.100 -0.114 0.000 1.078 124 R CB -0.545 29.593 30.300 -0.271 0.000 1.161 124 R HN 0.251 nan 8.270 nan 0.000 0.529 125 D N 3.067 123.459 120.400 -0.014 0.000 2.399 125 D HA 0.103 4.740 4.640 -0.005 0.000 0.241 125 D C -2.059 174.249 176.300 0.013 0.000 1.133 125 D CA -1.357 52.649 54.000 0.011 0.000 0.890 125 D CB 0.701 41.513 40.800 0.020 0.000 1.201 125 D HN -0.018 nan 8.370 nan 0.000 0.432 126 P HA 0.166 nan 4.420 nan 0.000 0.275 126 P C -0.061 177.263 177.300 0.039 0.000 1.228 126 P CA -0.267 62.853 63.100 0.034 0.000 0.786 126 P CB 0.746 32.469 31.700 0.039 0.000 0.927 127 I N 2.994 123.592 120.570 0.046 0.000 2.329 127 I HA 0.096 4.263 4.170 -0.005 0.000 0.295 127 I C 0.854 177.028 176.117 0.095 0.000 1.109 127 I CA -0.025 61.308 61.300 0.056 0.000 1.297 127 I CB -0.366 37.664 38.000 0.050 0.000 1.433 127 I HN 0.117 nan 8.210 nan 0.000 0.509 131 D N 0.419 120.525 120.400 -0.489 0.000 2.891 131 D HA 0.388 5.025 4.640 -0.005 0.000 0.224 131 D C -1.365 174.523 176.300 -0.687 0.000 1.321 131 D CA 0.292 53.877 54.000 -0.692 0.000 0.929 131 D CB 1.545 41.519 40.800 -1.377 0.000 1.551 131 D HN 0.150 nan 8.370 nan 0.000 0.574 132 D N 2.007 122.006 120.400 -0.668 0.000 2.336 132 D HA 0.159 4.796 4.640 -0.005 0.000 0.228 132 D C 0.981 177.078 176.300 -0.338 0.000 1.120 132 D CA -0.233 53.391 54.000 -0.627 0.000 0.839 132 D CB 0.159 40.307 40.800 -1.086 0.000 0.932 132 D HN 0.234 nan 8.370 nan 0.000 0.509 133 A N -0.386 122.249 122.820 -0.309 0.000 2.275 133 A HA 0.094 4.411 4.320 -0.005 0.000 0.212 133 A C 0.751 178.371 177.584 0.060 0.000 1.201 133 A CA -0.362 51.605 52.037 -0.116 0.000 0.843 133 A CB -0.639 18.299 19.000 -0.103 0.000 0.873 133 A HN 0.234 nan 8.150 nan 0.000 0.492 134 W N -0.075 121.173 121.300 -0.087 0.000 3.345 134 W HA 0.334 4.991 4.660 -0.005 0.000 0.282 134 W C 1.325 177.730 176.519 -0.189 0.000 1.302 134 W CA -0.088 57.198 57.345 -0.100 0.000 1.724 134 W CB -0.910 28.505 29.460 -0.075 0.000 1.104 134 W HN 0.573 nan 8.180 nan 0.000 0.694 135 G N 1.815 110.597 108.800 -0.030 0.000 2.333 135 G HA2 -0.310 3.648 3.960 -0.005 0.000 0.296 135 G HA3 -0.310 3.648 3.960 -0.005 0.000 0.296 135 G C 0.089 174.679 174.900 -0.517 0.000 1.059 135 G CA -0.433 44.411 45.100 -0.426 0.000 1.050 135 G HN 0.201 nan 8.290 nan 0.000 0.508 136 I N 0.329 120.800 120.570 -0.164 0.000 2.683 136 I HA 0.249 4.416 4.170 -0.005 0.000 0.286 136 I C 0.634 176.714 176.117 -0.062 0.000 1.175 136 I CA 0.308 61.556 61.300 -0.088 0.000 1.429 136 I CB 0.638 38.628 38.000 -0.016 0.000 1.371 136 I HN 0.265 nan 8.210 nan 0.000 0.569 140 G N 3.469 112.258 108.800 -0.017 0.000 2.355 140 G HA2 0.469 4.426 3.960 -0.005 0.000 0.276 140 G HA3 0.469 4.426 3.960 -0.005 0.000 0.276 140 G C -0.327 174.555 174.900 -0.029 0.000 1.198 140 G CA 0.015 45.100 45.100 -0.026 0.000 0.876 140 G HN 0.444 nan 8.290 nan 0.000 0.478 141 E N 0.490 120.681 120.200 -0.015 0.000 2.459 141 E HA 0.659 5.006 4.350 -0.005 0.000 0.275 141 E C -0.585 176.053 176.600 0.063 0.000 0.987 141 E CA -1.145 55.285 56.400 0.049 0.000 0.828 141 E CB 1.925 31.701 29.700 0.127 0.000 1.428 141 E HN 0.611 nan 8.360 nan 0.000 0.457 142 A N 0.400 123.332 122.820 0.185 0.000 2.311 142 A HA 0.868 5.185 4.320 -0.005 0.000 0.334 142 A C -0.986 176.812 177.584 0.357 0.000 1.139 142 A CA -0.204 51.953 52.037 0.200 0.000 0.830 142 A CB 1.327 20.524 19.000 0.329 0.000 1.234 142 A HN 0.571 nan 8.150 nan 0.000 0.483 143 A N 0.185 123.106 122.820 0.168 0.000 2.498 143 A HA 0.746 5.063 4.320 -0.005 0.000 0.298 143 A C -0.447 177.018 177.584 -0.199 0.000 1.075 143 A CA -0.062 52.078 52.037 0.171 0.000 0.714 143 A CB 1.282 20.467 19.000 0.308 0.000 1.299 143 A HN 2.183 nan 8.150 nan 0.000 0.407 144 V N -0.538 119.183 119.914 -0.322 0.000 2.667 144 V HA 0.802 4.919 4.120 -0.005 0.000 0.308 144 V C -0.443 175.530 176.094 -0.203 0.000 1.048 144 V CA -0.768 61.296 62.300 -0.394 0.000 0.928 144 V CB 1.357 32.843 31.823 -0.561 0.000 1.004 144 V HN 0.680 nan 8.190 nan 0.000 0.444 145 I N 4.294 124.725 120.570 -0.233 0.000 2.354 145 I HA 0.569 4.736 4.170 -0.005 0.000 0.292 145 I C 0.043 176.040 176.117 -0.199 0.000 0.989 145 I CA -0.932 60.254 61.300 -0.191 0.000 1.188 145 I CB 1.796 39.659 38.000 -0.229 0.000 1.342 145 I HN 0.749 nan 8.210 nan 0.000 0.457 146 V N 1.973 121.811 119.914 -0.127 0.000 2.834 146 V HA 0.516 4.633 4.120 -0.005 0.000 0.313 146 V C -0.059 175.959 176.094 -0.127 0.000 1.060 146 V CA -0.709 61.520 62.300 -0.118 0.000 0.989 146 V CB 1.914 33.710 31.823 -0.044 0.000 1.041 146 V HN 0.611 nan 8.190 nan 0.000 0.459 147 D N 0.631 120.949 120.400 -0.138 0.000 2.398 147 D HA 0.096 4.733 4.640 -0.005 0.000 0.264 147 D C -0.216 176.062 176.300 -0.036 0.000 1.263 147 D CA -0.161 53.782 54.000 -0.094 0.000 1.037 147 D CB 0.713 41.459 40.800 -0.091 0.000 1.101 147 D HN 0.774 nan 8.370 nan 0.000 0.551 148 D N -0.033 120.360 120.400 -0.010 0.000 2.488 148 D HA 0.077 4.714 4.640 -0.005 0.000 0.238 148 D C -0.414 175.884 176.300 -0.003 0.000 1.138 148 D CA 0.350 54.348 54.000 -0.002 0.000 0.873 148 D CB 1.050 41.853 40.800 0.004 0.000 1.183 148 D HN -0.061 nan 8.370 nan 0.000 0.458 149 V N 4.881 124.794 119.914 -0.001 0.000 2.531 149 V HA 0.262 4.379 4.120 -0.005 0.000 0.301 149 V C -1.816 174.277 176.094 -0.001 0.000 1.034 149 V CA -1.430 60.871 62.300 0.002 0.000 0.865 149 V CB 2.099 33.926 31.823 0.006 0.000 0.995 149 V HN 0.463 nan 8.190 nan 0.000 0.424 153 A N 1.100 123.913 122.820 -0.011 0.000 2.520 153 A HA 0.579 4.896 4.320 -0.005 0.000 0.235 153 A C 1.160 178.746 177.584 0.004 0.000 1.065 153 A CA 1.075 53.112 52.037 -0.000 0.000 0.764 153 A CB 0.051 19.055 19.000 0.005 0.000 1.002 153 A HN 1.230 nan 8.150 nan 0.000 0.502 154 T N 0.244 114.804 114.554 0.010 0.000 2.847 154 T HA 0.446 4.793 4.350 -0.005 0.000 0.279 154 T C 1.272 175.986 174.700 0.024 0.000 0.984 154 T CA -0.466 61.642 62.100 0.014 0.000 0.988 154 T CB 0.462 69.339 68.868 0.014 0.000 1.040 154 T HN 0.404 nan 8.240 nan 0.000 0.528 155 L N 0.133 121.373 121.223 0.028 0.000 2.079 155 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 155 L C 2.467 179.360 176.870 0.039 0.000 1.081 155 L CA 1.563 56.425 54.840 0.037 0.000 0.752 155 L CB -0.514 41.566 42.059 0.035 0.000 0.896 155 L HN 0.712 nan 8.230 nan 0.000 0.433 156 D N -0.309 120.110 120.400 0.032 0.000 2.117 156 D HA -0.165 4.472 4.640 -0.005 0.000 0.198 156 D C 2.133 178.454 176.300 0.036 0.000 0.982 156 D CA 1.005 55.025 54.000 0.033 0.000 0.828 156 D CB 0.013 40.828 40.800 0.027 0.000 0.967 156 D HN 0.347 nan 8.370 nan 0.000 0.464 157 E N 0.471 120.689 120.200 0.030 0.000 2.085 157 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 157 E C 2.043 178.663 176.600 0.034 0.000 0.994 157 E CA 1.109 57.525 56.400 0.027 0.000 0.801 157 E CB -0.019 29.692 29.700 0.020 0.000 0.743 157 E HN 0.187 nan 8.360 nan 0.000 0.453 158 A N 1.299 124.144 122.820 0.042 0.000 1.873 158 A HA -0.215 4.102 4.320 -0.005 0.000 0.215 158 A C 2.025 179.653 177.584 0.074 0.000 1.186 158 A CA 1.618 53.688 52.037 0.055 0.000 0.616 158 A CB -0.338 18.701 19.000 0.064 0.000 0.823 158 A HN 0.044 nan 8.150 nan 0.000 0.442 159 K N -0.251 120.198 120.400 0.081 0.000 2.020 159 K HA -0.131 4.186 4.320 -0.005 0.000 0.212 159 K C 2.053 178.711 176.600 0.096 0.000 1.050 159 K CA 1.519 57.870 56.287 0.106 0.000 0.929 159 K CB -0.372 32.180 32.500 0.086 0.000 0.714 159 K HN 0.371 nan 8.250 nan 0.000 0.443 160 A N 0.190 123.050 122.820 0.066 0.000 2.125 160 A HA -0.040 4.277 4.320 -0.005 0.000 0.219 160 A C 2.015 179.613 177.584 0.024 0.000 1.156 160 A CA 1.685 53.752 52.037 0.051 0.000 0.671 160 A CB -0.526 18.499 19.000 0.041 0.000 0.794 160 A HN 0.453 nan 8.150 nan 0.000 0.459 161 A N -0.723 122.106 122.820 0.015 0.000 2.251 161 A HA 0.376 4.694 4.320 -0.005 0.000 0.209 161 A C 0.767 178.310 177.584 -0.069 0.000 1.187 161 A CA -0.224 51.798 52.037 -0.024 0.000 0.823 161 A CB -0.288 18.706 19.000 -0.011 0.000 0.846 161 A HN 0.425 nan 8.150 nan 0.000 0.486 162 I N 0.829 121.377 120.570 -0.038 0.000 2.505 162 I HA 0.075 4.242 4.170 -0.005 0.000 0.287 162 I C 1.229 177.226 176.117 -0.200 0.000 1.104 162 I CA -0.321 60.926 61.300 -0.089 0.000 1.387 162 I CB 0.738 38.757 38.000 0.032 0.000 1.404 162 I HN 0.240 nan 8.210 nan 0.000 0.528 163 R N 5.725 126.025 120.500 -0.333 0.000 2.191 163 R HA 0.440 4.777 4.340 -0.005 0.000 0.196 163 R C -0.114 175.905 176.300 -0.468 0.000 0.991 163 R CA 0.491 56.278 56.100 -0.522 0.000 1.075 163 R CB 0.383 30.145 30.300 -0.896 0.000 1.040 163 R HN 0.477 nan 8.270 nan 0.000 0.526 164 L N 0.141 121.122 121.223 -0.403 0.000 2.424 164 L HA 0.507 4.844 4.340 -0.005 0.000 0.258 164 L C -0.654 176.016 176.870 -0.332 0.000 0.995 164 L CA -0.952 53.693 54.840 -0.325 0.000 0.821 164 L CB 2.803 44.699 42.059 -0.272 0.000 1.383 164 L HN -0.328 nan 8.230 nan 0.000 0.410 168 V N 1.045 120.832 119.914 -0.212 0.000 3.012 168 V HA 0.594 4.711 4.120 -0.005 0.000 0.307 168 V C -1.714 174.189 176.094 -0.319 0.000 1.166 168 V CA -0.333 61.705 62.300 -0.438 0.000 0.974 168 V CB 2.399 33.870 31.823 -0.586 0.000 1.040 168 V HN 0.822 nan 8.190 nan 0.000 0.428 169 N N 3.650 122.106 118.700 -0.408 0.000 2.621 169 N HA 0.307 5.044 4.740 -0.005 0.000 0.237 169 N C -0.940 174.429 175.510 -0.235 0.000 0.997 169 N CA -0.295 52.612 53.050 -0.239 0.000 0.918 169 N CB 1.263 39.638 38.487 -0.186 0.000 1.122 169 N HN 0.740 nan 8.380 nan 0.000 0.510 170 D N 3.747 124.082 120.400 -0.109 0.000 2.508 170 D HA 0.060 4.697 4.640 -0.005 0.000 0.224 170 D C -0.296 176.001 176.300 -0.004 0.000 1.171 170 D CA -0.292 53.713 54.000 0.007 0.000 1.006 170 D CB 0.029 40.938 40.800 0.182 0.000 1.073 170 D HN 0.175 nan 8.370 nan 0.000 0.513 171 V N 2.957 122.851 119.914 -0.033 0.000 2.584 171 V HA 0.053 4.170 4.120 -0.005 0.000 0.303 171 V C 0.651 176.729 176.094 -0.027 0.000 1.035 171 V CA 0.419 62.702 62.300 -0.028 0.000 1.172 171 V CB 0.536 32.345 31.823 -0.023 0.000 0.896 171 V HN 0.491 nan 8.190 nan 0.000 0.486 172 S N 5.454 121.123 115.700 -0.051 0.000 2.570 172 S HA 0.708 5.175 4.470 -0.005 0.000 0.286 172 S C -0.623 173.914 174.600 -0.106 0.000 1.099 172 S CA -0.754 57.392 58.200 -0.091 0.000 0.913 172 S CB 1.791 64.926 63.200 -0.109 0.000 1.085 172 S HN 0.522 nan 8.310 nan 0.000 0.480 173 L N 3.320 124.473 121.223 -0.117 0.000 2.335 173 L HA 0.432 4.769 4.340 -0.005 0.000 0.268 173 L C 1.207 177.966 176.870 -0.185 0.000 1.037 173 L CA -0.717 54.047 54.840 -0.127 0.000 0.895 173 L CB 0.587 42.588 42.059 -0.097 0.000 1.266 173 L HN 0.541 nan 8.230 nan 0.000 0.439 174 R N 1.942 122.236 120.500 -0.342 0.000 2.120 174 R HA -0.076 4.261 4.340 -0.005 0.000 0.234 174 R C 1.939 178.125 176.300 -0.190 0.000 1.123 174 R CA 1.204 57.101 56.100 -0.338 0.000 0.975 174 R CB -0.406 29.432 30.300 -0.771 0.000 0.866 174 R HN 0.760 nan 8.270 nan 0.000 0.446 175 G N 0.337 109.037 108.800 -0.166 0.000 2.484 175 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.218 175 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.218 175 G C 1.419 176.284 174.900 -0.057 0.000 1.130 175 G CA 0.032 45.105 45.100 -0.047 0.000 0.784 175 G HN 0.202 nan 8.290 nan 0.000 0.543 176 L N -0.199 120.955 121.223 -0.115 0.000 2.513 176 L HA 0.310 4.647 4.340 -0.005 0.000 0.222 176 L C 2.484 179.310 176.870 -0.073 0.000 1.096 176 L CA -0.104 54.650 54.840 -0.144 0.000 0.857 176 L CB -0.051 41.847 42.059 -0.269 0.000 1.026 176 L HN 0.158 nan 8.230 nan 0.000 0.469 177 I N 0.965 121.516 120.570 -0.033 0.000 2.113 177 I HA -0.192 3.975 4.170 -0.005 0.000 0.238 177 I C -0.229 175.888 176.117 -0.001 0.000 1.070 177 I CA 1.587 62.910 61.300 0.038 0.000 1.332 177 I CB -1.289 36.771 38.000 0.100 0.000 1.044 177 I HN 0.184 nan 8.210 nan 0.000 0.402 178 P HA -0.163 nan 4.420 nan 0.000 0.214 178 P C 1.571 178.849 177.300 -0.037 0.000 1.163 178 P CA 1.911 65.000 63.100 -0.017 0.000 0.889 178 P CB -0.308 31.388 31.700 -0.006 0.000 0.790 179 G N -0.637 108.140 108.800 -0.038 0.000 2.448 179 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.219 179 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.219 179 G C 1.604 176.468 174.900 -0.059 0.000 1.127 179 G CA 0.669 45.742 45.100 -0.046 0.000 0.766 179 G HN 0.314 nan 8.290 nan 0.000 0.552 180 E N -0.062 120.100 120.200 -0.063 0.000 2.028 180 E HA 0.015 4.362 4.350 -0.005 0.000 0.190 180 E C 2.538 179.080 176.600 -0.097 0.000 0.984 180 E CA 0.287 56.646 56.400 -0.069 0.000 0.800 180 E CB -0.185 29.488 29.700 -0.044 0.000 0.758 180 E HN 0.379 nan 8.360 nan 0.000 0.448 181 L N 0.607 121.741 121.223 -0.147 0.000 2.079 181 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 181 L C 2.631 179.441 176.870 -0.101 0.000 1.081 181 L CA 0.992 55.716 54.840 -0.194 0.000 0.752 181 L CB -0.602 41.304 42.059 -0.255 0.000 0.896 181 L HN 0.238 nan 8.230 nan 0.000 0.433 182 A N -0.022 122.754 122.820 -0.074 0.000 2.024 182 A HA -0.208 4.109 4.320 -0.005 0.000 0.220 182 A C 2.315 179.870 177.584 -0.048 0.000 1.164 182 A CA 1.473 53.479 52.037 -0.051 0.000 0.643 182 A CB -0.338 18.636 19.000 -0.044 0.000 0.806 182 A HN 0.342 nan 8.150 nan 0.000 0.451 183 K N -1.921 118.441 120.400 -0.062 0.000 2.147 183 K HA -0.002 4.315 4.320 -0.005 0.000 0.205 183 K C 1.427 178.007 176.600 -0.034 0.000 1.049 183 K CA 0.891 57.127 56.287 -0.084 0.000 0.936 183 K CB -0.203 32.222 32.500 -0.125 0.000 0.722 183 K HN 0.741 nan 8.250 nan 0.000 0.446 184 G N 0.100 108.918 108.800 0.031 0.000 2.201 184 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.212 184 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.212 184 G C 0.591 175.659 174.900 0.279 0.000 0.994 184 G CA -0.242 44.933 45.100 0.126 0.000 0.644 184 G HN 0.339 nan 8.290 nan 0.000 0.508 185 F N 2.196 122.094 119.950 -0.087 0.000 2.660 185 F HA 0.414 4.940 4.527 -0.003 0.000 0.297 185 F C 1.818 177.570 175.800 -0.080 0.000 1.132 185 F CA 0.470 58.430 58.000 -0.067 0.000 1.372 185 F CB 0.461 39.432 39.000 -0.048 0.000 1.003 185 F HN 0.692 nan 8.300 nan 0.000 0.524 186 G N 0.729 109.506 108.800 -0.037 0.000 2.593 186 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.237 186 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.237 186 G C -0.659 174.077 174.900 -0.274 0.000 1.312 186 G CA -0.864 44.090 45.100 -0.243 0.000 0.896 186 G HN 0.030 nan 8.290 nan 0.000 0.574 187 F N 0.141 120.092 119.950 0.001 0.000 2.394 187 F HA 0.728 5.253 4.527 -0.003 0.000 0.340 187 F C 0.830 176.709 175.800 0.133 0.000 1.105 187 F CA 0.283 58.259 58.000 -0.040 0.000 1.124 187 F CB 1.544 40.361 39.000 -0.304 0.000 1.145 187 F HN 0.642 nan 8.300 nan 0.000 0.505 188 Y N 0.589 120.992 120.300 0.171 0.000 3.261 188 Y HA 0.028 4.575 4.550 -0.005 0.000 0.157 188 Y C 1.933 177.871 175.900 0.064 0.000 0.889 188 Y CA 0.226 58.401 58.100 0.125 0.000 1.869 188 Y CB -0.083 38.430 38.460 0.087 0.000 1.379 188 Y HN 0.478 nan 8.280 nan 0.000 0.306 189 Q N 0.296 120.234 119.800 0.231 0.000 2.135 189 Q HA -0.167 4.170 4.340 -0.005 0.000 0.204 189 Q C 1.895 177.848 176.000 -0.079 0.000 0.981 189 Q CA 2.144 57.968 55.803 0.035 0.000 0.856 189 Q CB -0.276 28.453 28.738 -0.015 0.000 0.902 189 Q HN 0.517 nan 8.270 nan 0.000 0.425 190 S N -0.425 115.263 115.700 -0.019 0.000 2.607 190 S HA 0.041 4.508 4.470 -0.005 0.000 0.224 190 S C 0.542 175.110 174.600 -0.053 0.000 0.969 190 S CA 0.214 58.391 58.200 -0.039 0.000 0.927 190 S CB 0.342 63.574 63.200 0.052 0.000 0.772 190 S HN 0.004 nan 8.310 nan 0.000 0.533 191 K N 2.610 122.980 120.400 -0.050 0.000 2.646 191 K HA 0.450 4.767 4.320 -0.005 0.000 0.210 191 K C -3.005 173.569 176.600 -0.043 0.000 1.020 191 K CA -1.783 54.467 56.287 -0.061 0.000 1.040 191 K CB 1.447 33.905 32.500 -0.070 0.000 1.253 191 K HN 0.230 nan 8.250 nan 0.000 0.532 192 P HA 0.147 nan 4.420 nan 0.000 0.286 192 P C -0.249 177.048 177.300 -0.005 0.000 1.293 192 P CA -0.478 62.594 63.100 -0.048 0.000 0.770 192 P CB 0.475 32.159 31.700 -0.025 0.000 1.206 193 S N -0.276 115.413 115.700 -0.017 0.000 2.525 193 S HA 0.157 4.624 4.470 -0.005 0.000 0.285 193 S C 0.451 175.081 174.600 0.052 0.000 1.283 193 S CA -0.042 58.167 58.200 0.015 0.000 1.072 193 S CB -0.580 62.611 63.200 -0.015 0.000 0.867 193 S HN 0.298 nan 8.310 nan 0.000 0.492 194 S N 1.788 117.559 115.700 0.119 0.000 2.681 194 S HA 0.761 5.228 4.470 -0.005 0.000 0.270 194 S C 0.198 174.699 174.600 -0.166 0.000 1.209 194 S CA -0.725 57.423 58.200 -0.088 0.000 0.988 194 S CB 1.023 64.026 63.200 -0.327 0.000 1.006 194 S HN 0.932 nan 8.310 nan 0.000 0.558 195 A N 0.535 123.063 122.820 -0.486 0.000 2.475 195 A HA 0.814 5.131 4.320 -0.005 0.000 0.301 195 A C -1.446 175.662 177.584 -0.794 0.000 1.059 195 A CA -0.613 51.178 52.037 -0.410 0.000 0.710 195 A CB 0.667 19.550 19.000 -0.195 0.000 1.288 195 A HN 0.546 nan 8.150 nan 0.000 0.408 196 F N 0.632 120.392 119.950 -0.316 0.000 2.575 196 F HA 0.582 5.106 4.527 -0.005 0.000 0.330 196 F C 1.269 176.964 175.800 -0.175 0.000 1.056 196 F CA -0.208 57.606 58.000 -0.311 0.000 0.964 196 F CB 1.869 40.616 39.000 -0.422 0.000 1.258 196 F HN 0.661 nan 8.300 nan 0.000 0.484 197 S N 0.636 116.358 115.700 0.036 0.000 2.576 197 S HA 0.112 4.579 4.470 -0.005 0.000 0.272 197 S C -2.128 172.534 174.600 0.104 0.000 1.352 197 S CA -0.810 57.422 58.200 0.053 0.000 1.021 197 S CB 0.594 63.835 63.200 0.069 0.000 0.887 197 S HN 0.389 nan 8.310 nan 0.000 0.542 198 P HA 0.055 nan 4.420 nan 0.000 0.219 198 P C -0.096 177.355 177.300 0.252 0.000 1.146 198 P CA 0.713 63.937 63.100 0.206 0.000 0.808 198 P CB 0.120 31.968 31.700 0.247 0.000 0.779 199 V N -1.157 118.877 119.914 0.201 0.000 2.876 199 V HA 0.673 4.790 4.120 -0.005 0.000 0.312 199 V C -0.449 175.744 176.094 0.165 0.000 1.085 199 V CA -1.112 61.267 62.300 0.131 0.000 0.945 199 V CB 2.095 33.956 31.823 0.065 0.000 1.017 199 V HN -0.080 nan 8.190 nan 0.000 0.428 200 A N 3.578 126.447 122.820 0.083 0.000 2.337 200 A HA 0.934 5.251 4.320 -0.005 0.000 0.329 200 A C -0.642 176.965 177.584 0.038 0.000 1.146 200 A CA -0.476 51.608 52.037 0.079 0.000 0.800 200 A CB 1.742 20.722 19.000 -0.033 0.000 1.220 200 A HN 1.515 nan 8.150 nan 0.000 0.472 201 V N -0.011 119.926 119.914 0.039 0.000 2.914 201 V HA 0.888 5.005 4.120 -0.005 0.000 0.314 201 V C 0.113 176.132 176.094 -0.125 0.000 1.084 201 V CA -0.111 62.147 62.300 -0.070 0.000 0.963 201 V CB 1.361 33.073 31.823 -0.185 0.000 1.025 201 V HN 1.234 nan 8.190 nan 0.000 0.432 202 T N 0.787 115.270 114.554 -0.118 0.000 2.899 202 T HA 0.438 4.785 4.350 -0.005 0.000 0.295 202 T C -1.740 172.809 174.700 -0.251 0.000 1.033 202 T CA -1.195 60.816 62.100 -0.149 0.000 1.084 202 T CB 0.959 69.809 68.868 -0.031 0.000 0.979 202 T HN 0.605 nan 8.240 nan 0.000 0.532 203 P HA -0.146 nan 4.420 nan 0.000 0.216 203 P C 1.467 178.641 177.300 -0.209 0.000 1.154 203 P CA 1.236 64.019 63.100 -0.528 0.000 0.865 203 P CB 0.063 31.508 31.700 -0.424 0.000 0.789 204 E N -0.747 119.391 120.200 -0.104 0.000 2.130 204 E HA -0.258 4.089 4.350 -0.005 0.000 0.196 204 E C 1.968 178.511 176.600 -0.094 0.000 0.998 204 E CA 1.087 57.453 56.400 -0.058 0.000 0.806 204 E CB -0.293 29.372 29.700 -0.060 0.000 0.738 204 E HN 0.225 nan 8.360 nan 0.000 0.459 205 E N 0.902 121.021 120.200 -0.135 0.000 2.204 205 E HA -0.145 4.203 4.350 -0.005 0.000 0.195 205 E C 1.785 178.308 176.600 -0.127 0.000 0.990 205 E CA 0.805 57.112 56.400 -0.154 0.000 0.821 205 E CB -0.138 29.458 29.700 -0.173 0.000 0.750 205 E HN 0.253 nan 8.360 nan 0.000 0.477 206 L N -0.848 120.315 121.223 -0.100 0.000 2.291 206 L HA 0.120 4.457 4.340 -0.005 0.000 0.214 206 L C 1.662 178.570 176.870 0.064 0.000 1.120 206 L CA 0.292 55.123 54.840 -0.015 0.000 0.799 206 L CB -0.925 41.167 42.059 0.055 0.000 0.925 206 L HN 0.371 nan 8.230 nan 0.000 0.446 207 G N 0.621 109.455 108.800 0.056 0.000 2.566 207 G HA2 -0.429 3.528 3.960 -0.005 0.000 0.280 207 G HA3 -0.429 3.528 3.960 -0.005 0.000 0.280 207 G C 0.567 175.545 174.900 0.129 0.000 1.225 207 G CA 0.631 45.771 45.100 0.067 0.000 0.966 207 G HN 0.259 nan 8.290 nan 0.000 0.560 208 E N 0.867 121.124 120.200 0.095 0.000 2.409 208 E HA 0.315 4.662 4.350 -0.005 0.000 0.198 208 E C 2.669 179.353 176.600 0.140 0.000 1.024 208 E CA 1.738 58.194 56.400 0.094 0.000 0.861 208 E CB -0.621 29.107 29.700 0.047 0.000 0.788 208 E HN 1.002 nan 8.360 nan 0.000 0.521 209 A N -0.078 122.852 122.820 0.184 0.000 2.172 209 A HA -0.104 4.214 4.320 -0.005 0.000 0.216 209 A C 0.538 178.367 177.584 0.408 0.000 1.154 209 A CA 0.222 52.416 52.037 0.260 0.000 0.701 209 A CB -0.355 18.776 19.000 0.220 0.000 0.789 209 A HN 0.417 nan 8.150 nan 0.000 0.465 210 W N 1.459 122.854 121.300 0.159 0.000 2.411 210 W HA 0.388 5.045 4.660 -0.005 0.000 0.317 210 W C -1.029 175.591 176.519 0.167 0.000 1.030 210 W CA -0.464 56.983 57.345 0.171 0.000 1.239 210 W CB 1.393 30.918 29.460 0.108 0.000 1.304 210 W HN 0.401 nan 8.180 nan 0.000 0.437 211 D N 2.636 122.891 120.400 -0.241 0.000 2.358 211 D HA 0.214 4.851 4.640 -0.005 0.000 0.224 211 D C 1.472 177.516 176.300 -0.427 0.000 1.123 211 D CA 0.396 54.268 54.000 -0.215 0.000 0.833 211 D CB 0.223 41.002 40.800 -0.035 0.000 0.946 211 D HN 0.700 nan 8.370 nan 0.000 0.505 212 G N -1.084 107.116 108.800 -0.999 0.000 2.241 212 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.244 212 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.244 212 G C 1.016 175.572 174.900 -0.573 0.000 0.998 212 G CA 0.109 44.883 45.100 -0.542 0.000 0.621 212 G HN 0.919 nan 8.290 nan 0.000 0.519 213 G N -0.374 107.904 108.800 -0.870 0.000 2.578 213 G HA2 0.533 4.490 3.960 -0.005 0.000 0.184 213 G HA3 0.533 4.490 3.960 -0.005 0.000 0.184 213 G C 0.217 174.877 174.900 -0.401 0.000 1.289 213 G CA 0.911 45.752 45.100 -0.430 0.000 0.847 213 G HN 1.068 nan 8.290 nan 0.000 0.880 214 K N 0.022 120.045 120.400 -0.628 0.000 2.512 214 K HA 0.722 5.039 4.320 -0.005 0.000 0.263 214 K C -1.349 175.091 176.600 -0.267 0.000 0.966 214 K CA -0.968 55.128 56.287 -0.318 0.000 0.851 214 K CB 1.983 34.304 32.500 -0.298 0.000 1.395 214 K HN -0.039 nan 8.250 nan 0.000 0.440 215 L N 2.274 123.558 121.223 0.102 0.000 2.312 215 L HA 0.279 4.616 4.340 -0.005 0.000 0.281 215 L C 0.064 176.888 176.870 -0.077 0.000 1.070 215 L CA -0.648 54.337 54.840 0.241 0.000 0.805 215 L CB 0.663 42.970 42.059 0.414 0.000 1.174 215 L HN 0.646 nan 8.230 nan 0.000 0.434 216 H N 5.634 124.822 119.070 0.198 0.000 2.412 216 H HA 0.462 5.015 4.556 -0.005 0.000 0.239 216 H C -0.752 174.656 175.328 0.135 0.000 1.388 216 H CA -0.033 56.096 56.048 0.135 0.000 1.148 216 H CB 0.459 30.273 29.762 0.087 0.000 1.637 216 H HN 0.364 nan 8.280 nan 0.000 0.542 217 L N 0.823 122.171 121.223 0.208 0.000 2.424 217 L HA 0.393 4.730 4.340 -0.005 0.000 0.258 217 L C -2.555 174.415 176.870 0.167 0.000 0.995 217 L CA -2.206 52.747 54.840 0.189 0.000 0.821 217 L CB 3.116 45.298 42.059 0.206 0.000 1.383 217 L HN 0.055 nan 8.230 nan 0.000 0.410 218 P HA 0.103 nan 4.420 nan 0.000 0.268 218 P C -1.010 176.419 177.300 0.214 0.000 1.205 218 P CA -0.223 62.958 63.100 0.136 0.000 0.771 218 P CB 0.604 32.364 31.700 0.100 0.000 0.858 219 L N 4.977 126.284 121.223 0.141 0.000 2.255 219 L HA 0.300 4.637 4.340 -0.005 0.000 0.289 219 L C -0.466 176.510 176.870 0.177 0.000 1.046 219 L CA -0.416 54.526 54.840 0.169 0.000 0.816 219 L CB -0.212 41.891 42.059 0.074 0.000 1.197 219 L HN 0.327 nan 8.230 nan 0.000 0.427 220 H N 3.903 123.005 119.070 0.054 0.000 2.864 220 H HA 0.412 4.965 4.556 -0.005 0.000 0.281 220 H C -0.607 174.757 175.328 0.059 0.000 1.093 220 H CA -0.173 55.908 56.048 0.054 0.000 1.453 220 H CB 0.703 30.501 29.762 0.059 0.000 1.462 220 H HN 0.363 nan 8.280 nan 0.000 0.480 221 V N 4.983 124.985 119.914 0.148 0.000 2.409 221 V HA 0.224 4.341 4.120 -0.005 0.000 0.291 221 V C -0.212 175.984 176.094 0.171 0.000 1.020 221 V CA -0.788 61.602 62.300 0.150 0.000 0.848 221 V CB 1.581 33.511 31.823 0.178 0.000 0.990 221 V HN 0.719 nan 8.190 nan 0.000 0.430 222 D N 3.630 124.105 120.400 0.125 0.000 2.252 222 D HA 0.649 5.286 4.640 -0.005 0.000 0.245 222 D C -0.866 175.464 176.300 0.049 0.000 1.009 222 D CA -0.355 53.714 54.000 0.115 0.000 0.870 222 D CB 2.612 43.470 40.800 0.098 0.000 1.251 222 D HN 0.369 nan 8.370 nan 0.000 0.460 223 L N 2.409 123.657 121.223 0.043 0.000 2.372 223 L HA 0.384 4.721 4.340 -0.005 0.000 0.274 223 L C -0.536 176.338 176.870 0.007 0.000 0.988 223 L CA -0.403 54.410 54.840 -0.044 0.000 0.833 223 L CB 0.578 42.525 42.059 -0.187 0.000 1.236 223 L HN 0.299 nan 8.230 nan 0.000 0.410 224 N N 4.372 123.074 118.700 0.003 0.000 2.727 224 N HA -0.210 4.527 4.740 -0.005 0.000 0.249 224 N C 1.012 176.542 175.510 0.034 0.000 1.048 224 N CA 1.384 54.445 53.050 0.019 0.000 0.714 224 N CB -1.171 37.325 38.487 0.016 0.000 0.959 224 N HN 1.282 nan 8.380 nan 0.000 0.544 225 G N -1.594 107.231 108.800 0.041 0.000 2.234 225 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.260 225 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.260 225 G C -0.243 174.693 174.900 0.060 0.000 0.987 225 G CA 0.621 45.751 45.100 0.049 0.000 0.625 225 G HN 0.449 nan 8.290 nan 0.000 0.532 226 E N 1.267 121.508 120.200 0.069 0.000 2.191 226 E HA 0.449 4.796 4.350 -0.005 0.000 0.278 226 E C -2.596 174.072 176.600 0.112 0.000 0.972 226 E CA -2.211 54.239 56.400 0.083 0.000 0.804 226 E CB 1.489 31.241 29.700 0.087 0.000 1.110 226 E HN 0.103 nan 8.360 nan 0.000 0.394 227 P HA -0.011 nan 4.420 nan 0.000 0.264 227 P C -0.280 177.105 177.300 0.142 0.000 1.193 227 P CA 0.381 63.531 63.100 0.083 0.000 0.763 227 P CB 0.204 31.912 31.700 0.013 0.000 0.810 228 F N 2.756 122.703 119.950 -0.005 0.000 2.699 228 F HA 0.453 4.977 4.527 -0.005 0.000 0.295 228 F C 0.637 176.429 175.800 -0.013 0.000 1.052 228 F CA 0.488 58.500 58.000 0.020 0.000 1.239 228 F CB 0.595 39.625 39.000 0.052 0.000 1.018 228 F HN 0.350 nan 8.300 nan 0.000 0.627 229 G N 0.584 109.420 108.800 0.061 0.000 2.731 229 G HA2 0.487 4.444 3.960 -0.005 0.000 0.298 229 G HA3 0.487 4.444 3.960 -0.005 0.000 0.298 229 G C -0.834 174.000 174.900 -0.109 0.000 1.424 229 G CA -0.580 44.474 45.100 -0.077 0.000 1.029 229 G HN -0.053 nan 8.290 nan 0.000 0.518 230 R N 0.953 121.347 120.500 -0.175 0.000 2.637 230 R HA 0.351 4.689 4.340 -0.005 0.000 0.446 230 R C 0.648 176.874 176.300 -0.124 0.000 1.024 230 R CA -0.459 55.523 56.100 -0.197 0.000 1.080 230 R CB 0.902 31.053 30.300 -0.248 0.000 1.421 230 R HN 0.695 nan 8.270 nan 0.000 0.593 231 A N 1.735 124.488 122.820 -0.112 0.000 2.511 231 A HA 0.069 4.386 4.320 -0.005 0.000 0.242 231 A C 0.452 178.012 177.584 -0.040 0.000 1.069 231 A CA -0.055 51.925 52.037 -0.096 0.000 0.763 231 A CB 0.112 19.034 19.000 -0.129 0.000 1.001 231 A HN 0.243 nan 8.150 nan 0.000 0.498 232 N N 2.187 120.885 118.700 -0.003 0.000 2.442 232 N HA 0.239 4.976 4.740 -0.005 0.000 0.265 232 N C 1.034 176.595 175.510 0.085 0.000 1.138 232 N CA 0.526 53.609 53.050 0.055 0.000 0.956 232 N CB 1.324 39.856 38.487 0.075 0.000 1.067 232 N HN 0.617 nan 8.380 nan 0.000 0.474 233 A N 3.073 125.958 122.820 0.108 0.000 2.125 233 A HA -0.010 4.308 4.320 -0.005 0.000 0.219 233 A C 1.648 179.338 177.584 0.176 0.000 1.156 233 A CA 1.457 53.608 52.037 0.189 0.000 0.671 233 A CB -0.345 18.774 19.000 0.198 0.000 0.794 233 A HN 0.715 nan 8.150 nan 0.000 0.459 234 G N -1.080 107.738 108.800 0.030 0.000 3.042 234 G HA2 0.386 4.343 3.960 -0.005 0.000 0.212 234 G HA3 0.386 4.343 3.960 -0.005 0.000 0.212 234 G C 0.349 175.285 174.900 0.061 0.000 1.166 234 G CA -0.089 44.921 45.100 -0.149 0.000 0.767 234 G HN 0.399 nan 8.290 nan 0.000 0.546 235 I N 0.996 121.649 120.570 0.139 0.000 2.441 235 I HA 0.296 4.463 4.170 -0.005 0.000 0.295 235 I C -0.500 175.726 176.117 0.182 0.000 0.994 235 I CA -0.752 60.625 61.300 0.128 0.000 1.144 235 I CB 1.534 39.596 38.000 0.103 0.000 1.314 235 I HN 0.013 nan 8.210 nan 0.000 0.445 239 F N 3.935 123.783 119.950 -0.171 0.000 2.507 239 F HA 0.668 5.192 4.527 -0.005 0.000 0.328 239 F C 0.020 175.659 175.800 -0.268 0.000 1.136 239 F CA -1.451 56.445 58.000 -0.173 0.000 0.930 239 F CB 1.417 40.324 39.000 -0.155 0.000 1.166 239 F HN 0.214 nan 8.300 nan 0.000 0.436 240 D N 1.086 121.456 120.400 -0.051 0.000 2.414 240 D HA 0.115 4.752 4.640 -0.005 0.000 0.251 240 D C 0.910 177.151 176.300 -0.098 0.000 1.252 240 D CA -0.279 53.633 54.000 -0.147 0.000 0.999 240 D CB 0.476 41.224 40.800 -0.086 0.000 1.093 240 D HN 0.287 nan 8.370 nan 0.000 0.515 241 F N -0.431 119.541 119.950 0.036 0.000 2.102 241 F HA 0.036 4.560 4.527 -0.005 0.000 0.298 241 F C -0.663 175.182 175.800 0.075 0.000 1.105 241 F CA 0.824 58.879 58.000 0.091 0.000 1.239 241 F CB -1.738 37.378 39.000 0.193 0.000 0.991 241 F HN 0.336 nan 8.300 nan 0.000 0.474 242 P HA -0.187 nan 4.420 nan 0.000 0.216 242 P C 1.397 178.761 177.300 0.107 0.000 1.150 242 P CA 1.681 64.872 63.100 0.151 0.000 0.837 242 P CB -0.125 31.639 31.700 0.107 0.000 0.786 243 Q N -0.822 119.032 119.800 0.089 0.000 2.084 243 Q HA -0.130 4.207 4.340 -0.005 0.000 0.202 243 Q C 2.147 178.164 176.000 0.028 0.000 0.978 243 Q CA 1.224 57.067 55.803 0.067 0.000 0.844 243 Q CB -0.652 28.155 28.738 0.116 0.000 0.898 243 Q HN 0.280 nan 8.270 nan 0.000 0.426 244 L N -0.034 121.206 121.223 0.028 0.000 2.056 244 L HA -0.190 4.147 4.340 -0.005 0.000 0.207 244 L C 2.256 179.175 176.870 0.081 0.000 1.078 244 L CA 0.891 55.737 54.840 0.009 0.000 0.749 244 L CB -0.380 41.689 42.059 0.016 0.000 0.901 244 L HN 0.243 nan 8.230 nan 0.000 0.433 245 I N -0.898 119.738 120.570 0.110 0.000 2.179 245 I HA -0.255 3.912 4.170 -0.005 0.000 0.242 245 I C 2.474 178.627 176.117 0.060 0.000 1.088 245 I CA 1.017 62.372 61.300 0.092 0.000 1.357 245 I CB -0.310 37.753 38.000 0.106 0.000 1.051 245 I HN -0.022 nan 8.210 nan 0.000 0.409 246 V N 0.461 120.410 119.914 0.058 0.000 2.332 246 V HA -0.367 3.750 4.120 -0.005 0.000 0.248 246 V C 2.503 178.607 176.094 0.015 0.000 1.055 246 V CA 2.490 64.809 62.300 0.032 0.000 1.038 246 V CB -0.932 30.912 31.823 0.035 0.000 0.651 246 V HN 0.506 nan 8.190 nan 0.000 0.450 247 H N 0.595 119.626 119.070 -0.065 0.000 2.319 247 H HA -0.137 4.416 4.556 -0.005 0.000 0.299 247 H C 2.144 177.426 175.328 -0.077 0.000 1.092 247 H CA 2.053 58.041 56.048 -0.100 0.000 1.302 247 H CB -0.250 29.412 29.762 -0.167 0.000 1.373 247 H HN 0.363 nan 8.280 nan 0.000 0.497 248 A N 0.236 123.073 122.820 0.028 0.000 2.019 248 A HA 0.009 4.326 4.320 -0.005 0.000 0.219 248 A C 2.271 179.818 177.584 -0.062 0.000 1.164 248 A CA 1.441 53.469 52.037 -0.015 0.000 0.644 248 A CB -0.839 18.177 19.000 0.027 0.000 0.805 248 A HN 0.595 nan 8.150 nan 0.000 0.449 249 A N -1.202 121.585 122.820 -0.054 0.000 2.308 249 A HA 0.248 4.565 4.320 -0.005 0.000 0.217 249 A C 1.834 179.375 177.584 -0.071 0.000 1.216 249 A CA 0.511 52.520 52.037 -0.047 0.000 0.864 249 A CB -0.422 18.566 19.000 -0.020 0.000 0.902 249 A HN 0.502 nan 8.150 nan 0.000 0.499 250 R N 0.601 121.029 120.500 -0.121 0.000 2.112 250 R HA -0.179 4.158 4.340 -0.005 0.000 0.242 250 R C 1.417 177.661 176.300 -0.093 0.000 1.137 250 R CA 2.250 58.274 56.100 -0.126 0.000 0.944 250 R CB -0.201 29.976 30.300 -0.206 0.000 0.857 250 R HN 0.539 nan 8.270 nan 0.000 0.435 251 T N -2.329 112.168 114.554 -0.094 0.000 3.288 251 T HA 0.263 4.610 4.350 -0.005 0.000 0.293 251 T C -0.124 174.543 174.700 -0.054 0.000 1.008 251 T CA -0.770 61.288 62.100 -0.071 0.000 0.929 251 T CB 0.010 68.832 68.868 -0.076 0.000 1.152 251 T HN 0.402 nan 8.240 nan 0.000 0.517 252 R N -0.849 119.621 120.500 -0.050 0.000 2.634 252 R HA 0.667 5.004 4.340 -0.005 0.000 0.263 252 R C -3.622 172.661 176.300 -0.028 0.000 1.060 252 R CA -1.744 54.335 56.100 -0.035 0.000 0.898 252 R CB 0.114 30.394 30.300 -0.033 0.000 1.253 252 R HN -0.108 nan 8.270 nan 0.000 0.461 253 P HA 0.212 nan 4.420 nan 0.000 0.274 253 P C -0.849 176.446 177.300 -0.009 0.000 1.237 253 P CA -0.508 62.583 63.100 -0.015 0.000 0.793 253 P CB 0.594 32.284 31.700 -0.016 0.000 0.977 254 L N 1.028 122.249 121.223 -0.002 0.000 2.298 254 L HA 0.359 4.696 4.340 -0.005 0.000 0.284 254 L C 0.686 177.560 176.870 0.007 0.000 1.013 254 L CA -0.682 54.163 54.840 0.009 0.000 0.824 254 L CB 1.355 43.423 42.059 0.016 0.000 1.221 254 L HN 0.397 nan 8.230 nan 0.000 0.418 255 S N 2.173 117.877 115.700 0.007 0.000 2.592 255 S HA 0.581 5.048 4.470 -0.005 0.000 0.271 255 S C 0.463 175.075 174.600 0.020 0.000 1.326 255 S CA -0.726 57.471 58.200 -0.006 0.000 1.024 255 S CB 1.523 64.691 63.200 -0.053 0.000 0.921 255 S HN 0.684 nan 8.310 nan 0.000 0.527 256 A N 1.274 124.102 122.820 0.014 0.000 2.567 256 A HA 0.475 4.792 4.320 -0.005 0.000 0.240 256 A C 1.504 179.131 177.584 0.071 0.000 1.053 256 A CA 0.238 52.289 52.037 0.024 0.000 0.755 256 A CB -1.485 17.537 19.000 0.037 0.000 0.978 256 A HN 2.452 nan 8.150 nan 0.000 0.507 257 G N 1.913 110.737 108.800 0.041 0.000 2.179 257 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.220 257 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.220 257 G C 0.415 175.361 174.900 0.078 0.000 0.990 257 G CA 0.247 45.391 45.100 0.073 0.000 0.646 257 G HN 1.163 nan 8.290 nan 0.000 0.517 258 T N 1.612 116.208 114.554 0.071 0.000 2.888 258 T HA 0.486 4.833 4.350 -0.005 0.000 0.301 258 T C 0.744 175.482 174.700 0.064 0.000 1.001 258 T CA 0.441 62.595 62.100 0.090 0.000 1.147 258 T CB 0.724 69.637 68.868 0.075 0.000 0.931 258 T HN 0.327 nan 8.240 nan 0.000 0.541 259 I N 4.866 125.516 120.570 0.133 0.000 2.321 259 I HA 0.342 4.509 4.170 -0.005 0.000 0.291 259 I C -0.241 176.050 176.117 0.290 0.000 0.998 259 I CA -0.805 60.593 61.300 0.163 0.000 1.227 259 I CB 1.085 39.171 38.000 0.143 0.000 1.368 259 I HN 0.318 nan 8.210 nan 0.000 0.466 260 I N 5.476 126.180 120.570 0.223 0.000 2.339 260 I HA 0.364 4.531 4.170 -0.005 0.000 0.290 260 I C 0.751 177.103 176.117 0.393 0.000 0.994 260 I CA -0.229 61.210 61.300 0.231 0.000 1.191 260 I CB 1.105 39.238 38.000 0.222 0.000 1.343 260 I HN 0.579 nan 8.210 nan 0.000 0.458 261 G N 3.281 112.252 108.800 0.285 0.000 2.420 261 G HA2 0.347 4.304 3.960 -0.005 0.000 0.284 261 G HA3 0.347 4.304 3.960 -0.005 0.000 0.284 261 G C 0.787 175.852 174.900 0.275 0.000 1.177 261 G CA -0.193 45.147 45.100 0.400 0.000 0.841 261 G HN 0.691 nan 8.290 nan 0.000 0.527 262 S N 0.833 116.733 115.700 0.333 0.000 2.470 262 S HA 0.383 4.850 4.470 -0.005 0.000 0.225 262 S C 1.362 176.046 174.600 0.140 0.000 1.006 262 S CA 0.751 59.000 58.200 0.082 0.000 0.934 262 S CB -0.498 62.750 63.200 0.081 0.000 0.778 262 S HN 2.405 nan 8.310 nan 0.000 0.517 263 G N 0.367 109.270 108.800 0.171 0.000 2.730 263 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.686 263 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.686 263 G C -0.352 174.624 174.900 0.126 0.000 1.343 263 G CA -0.434 44.754 45.100 0.147 0.000 0.826 263 G HN 0.755 nan 8.290 nan 0.000 0.582 264 T N -0.278 114.268 114.554 -0.012 0.000 2.905 264 T HA 0.339 4.686 4.350 -0.005 0.000 0.299 264 T C 1.039 175.570 174.700 -0.281 0.000 1.024 264 T CA 0.383 62.394 62.100 -0.148 0.000 1.151 264 T CB 0.080 68.758 68.868 -0.316 0.000 0.987 264 T HN 1.386 nan 8.240 nan 0.000 0.535 265 V N 6.010 125.673 119.914 -0.419 0.000 2.470 265 V HA 0.392 4.510 4.120 -0.005 0.000 0.276 265 V C 0.569 176.317 176.094 -0.577 0.000 1.040 265 V CA -0.038 61.697 62.300 -0.941 0.000 1.008 265 V CB 1.040 32.511 31.823 -0.587 0.000 0.990 265 V HN 0.945 nan 8.190 nan 0.000 0.477 266 S N 5.244 120.580 115.700 -0.606 0.000 2.547 266 S HA 0.572 5.039 4.470 -0.005 0.000 0.281 266 S C -0.789 173.824 174.600 0.021 0.000 1.118 266 S CA -0.797 57.345 58.200 -0.097 0.000 0.947 266 S CB 1.141 64.413 63.200 0.119 0.000 1.053 266 S HN 0.863 nan 8.310 nan 0.000 0.482 267 N N 2.583 121.302 118.700 0.031 0.000 2.238 267 N HA 0.382 5.119 4.740 -0.005 0.000 0.302 267 N C -1.035 174.509 175.510 0.057 0.000 1.072 267 N CA -0.887 52.192 53.050 0.049 0.000 0.792 267 N CB 1.721 40.203 38.487 -0.009 0.000 1.425 267 N HN 0.477 nan 8.380 nan 0.000 0.478 268 K N 0.819 121.261 120.400 0.070 0.000 2.127 268 K HA 0.460 4.777 4.320 -0.005 0.000 0.240 268 K C -0.997 175.616 176.600 0.022 0.000 1.024 268 K CA -0.620 55.703 56.287 0.060 0.000 0.918 268 K CB 0.746 33.288 32.500 0.069 0.000 1.108 268 K HN 0.151 nan 8.250 nan 0.000 0.485 269 L N 1.506 122.740 121.223 0.017 0.000 2.441 269 L HA 0.164 4.501 4.340 -0.005 0.000 0.270 269 L C -0.788 176.083 176.870 0.003 0.000 0.973 269 L CA 0.190 55.030 54.840 -0.001 0.000 0.842 269 L CB 0.591 42.641 42.059 -0.014 0.000 1.239 269 L HN 0.776 nan 8.230 nan 0.000 0.406 270 E N 4.047 124.246 120.200 -0.003 0.000 2.328 270 E HA -0.252 4.095 4.350 -0.005 0.000 0.233 270 E C 1.068 177.668 176.600 -0.001 0.000 1.219 270 E CA 0.856 57.253 56.400 -0.005 0.000 0.717 270 E CB -1.149 28.547 29.700 -0.006 0.000 1.210 270 E HN 1.268 nan 8.360 nan 0.000 0.381 271 G N -1.689 107.112 108.800 0.002 0.000 2.168 271 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.263 271 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.263 271 G C 0.405 175.318 174.900 0.021 0.000 0.977 271 G CA 0.404 45.507 45.100 0.005 0.000 0.659 271 G HN 0.792 nan 8.290 nan 0.000 0.533 272 G N -0.774 108.041 108.800 0.025 0.000 2.644 272 G HA2 0.769 4.726 3.960 -0.005 0.000 0.307 272 G HA3 0.769 4.726 3.960 -0.005 0.000 0.307 272 G C -2.711 172.218 174.900 0.048 0.000 1.250 272 G CA -1.277 43.842 45.100 0.032 0.000 0.996 272 G HN 0.121 nan 8.290 nan 0.000 0.489 273 P HA 0.162 nan 4.420 nan 0.000 0.266 273 P C 0.747 178.104 177.300 0.094 0.000 1.193 273 P CA 0.141 63.291 63.100 0.084 0.000 0.770 273 P CB 0.498 32.240 31.700 0.070 0.000 0.836 274 G N 2.880 111.760 108.800 0.134 0.000 2.614 274 G HA2 0.202 4.159 3.960 -0.005 0.000 0.239 274 G HA3 0.202 4.159 3.960 -0.005 0.000 0.239 274 G C -0.183 174.764 174.900 0.078 0.000 1.240 274 G CA -0.349 44.783 45.100 0.054 0.000 0.842 274 G HN 0.320 nan 8.290 nan 0.000 0.584 275 R N 0.872 121.332 120.500 -0.066 0.000 2.787 275 R HA 0.456 4.793 4.340 -0.005 0.000 0.271 275 R C -2.518 173.649 176.300 -0.222 0.000 0.993 275 R CA -2.439 53.639 56.100 -0.037 0.000 0.993 275 R CB 0.902 31.184 30.300 -0.029 0.000 1.155 275 R HN 0.261 nan 8.270 nan 0.000 0.486 276 P HA 0.023 nan 4.420 nan 0.000 0.269 276 P C 0.949 178.126 177.300 -0.205 0.000 1.215 276 P CA -0.175 62.808 63.100 -0.195 0.000 0.780 276 P CB 0.606 32.285 31.700 -0.035 0.000 0.898 277 V N 1.666 121.440 119.914 -0.234 0.000 2.332 277 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 277 V C 2.107 178.142 176.094 -0.098 0.000 1.055 277 V CA 2.796 64.995 62.300 -0.169 0.000 1.038 277 V CB -1.519 30.213 31.823 -0.153 0.000 0.651 277 V HN 0.713 nan 8.190 nan 0.000 0.450 278 S N -0.270 115.388 115.700 -0.070 0.000 2.584 278 S HA -0.117 4.350 4.470 -0.005 0.000 0.240 278 S C 1.242 175.820 174.600 -0.036 0.000 0.975 278 S CA 1.185 59.363 58.200 -0.038 0.000 0.949 278 S CB -0.394 62.796 63.200 -0.016 0.000 0.761 278 S HN 0.802 nan 8.310 nan 0.000 0.536 279 E N 0.105 120.275 120.200 -0.050 0.000 2.603 279 E HA 0.354 4.701 4.350 -0.005 0.000 0.211 279 E C 1.115 177.687 176.600 -0.048 0.000 0.995 279 E CA 0.121 56.497 56.400 -0.040 0.000 0.990 279 E CB 0.545 30.225 29.700 -0.033 0.000 1.036 279 E HN 0.590 nan 8.360 nan 0.000 0.475 280 G N 1.317 110.080 108.800 -0.060 0.000 2.213 280 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.236 280 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.236 280 G C 0.711 175.561 174.900 -0.082 0.000 0.991 280 G CA -0.261 44.803 45.100 -0.060 0.000 0.629 280 G HN 0.484 nan 8.290 nan 0.000 0.517 281 G N -0.358 108.378 108.800 -0.107 0.000 2.683 281 G HA2 0.579 4.536 3.960 -0.005 0.000 0.260 281 G HA3 0.579 4.536 3.960 -0.005 0.000 0.260 281 G C 1.160 175.943 174.900 -0.195 0.000 1.238 281 G CA 0.653 45.664 45.100 -0.149 0.000 0.934 281 G HN 1.385 nan 8.290 nan 0.000 0.534 282 A N -0.799 121.881 122.820 -0.234 0.000 2.275 282 A HA 0.555 4.873 4.320 -0.005 0.000 0.212 282 A C 1.668 179.024 177.584 -0.380 0.000 1.201 282 A CA 1.261 53.153 52.037 -0.241 0.000 0.843 282 A CB -0.965 17.932 19.000 -0.171 0.000 0.873 282 A HN 2.494 nan 8.150 nan 0.000 0.492 283 G N -1.053 107.373 108.800 -0.623 0.000 2.569 283 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.259 283 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.259 283 G C -0.312 173.843 174.900 -1.242 0.000 1.263 283 G CA 0.370 44.849 45.100 -1.035 0.000 0.928 283 G HN 0.809 nan 8.290 nan 0.000 0.572 284 Y N -1.623 118.499 120.300 -0.297 0.000 2.581 284 Y HA 0.663 5.211 4.550 -0.004 0.000 0.345 284 Y C 0.996 176.947 175.900 0.084 0.000 1.036 284 Y CA -0.280 57.751 58.100 -0.116 0.000 1.042 284 Y CB 2.123 40.513 38.460 -0.117 0.000 1.289 284 Y HN 0.407 nan 8.280 nan 0.000 0.471 285 S N 0.234 116.082 115.700 0.248 0.000 2.557 285 S HA 0.236 4.704 4.470 -0.005 0.000 0.223 285 S C -0.342 174.381 174.600 0.206 0.000 0.969 285 S CA -0.083 58.224 58.200 0.178 0.000 0.927 285 S CB -0.589 62.617 63.200 0.011 0.000 0.806 285 S HN 0.654 nan 8.310 nan 0.000 0.489 286 C N -1.464 118.040 119.300 0.340 0.000 3.285 286 C HA 0.588 5.045 4.460 -0.005 0.000 0.325 286 C C 1.122 176.346 174.990 0.390 0.000 1.304 286 C CA -1.107 58.069 59.018 0.262 0.000 1.319 286 C CB -0.149 27.682 27.740 0.153 0.000 1.640 286 C HN 0.283 nan 8.230 nan 0.000 0.477 287 I N 1.499 122.206 120.570 0.228 0.000 2.617 287 I HA -0.009 4.158 4.170 -0.005 0.000 0.256 287 I C 2.704 178.887 176.117 0.111 0.000 1.167 287 I CA 1.543 62.950 61.300 0.178 0.000 1.469 287 I CB -0.532 37.447 38.000 -0.034 0.000 1.098 287 I HN 0.912 nan 8.210 nan 0.000 0.436 288 A N 1.021 124.021 122.820 0.301 0.000 1.908 288 A HA -0.298 4.019 4.320 -0.005 0.000 0.218 288 A C 2.314 179.972 177.584 0.122 0.000 1.181 288 A CA 2.227 54.443 52.037 0.300 0.000 0.627 288 A CB -0.666 18.565 19.000 0.385 0.000 0.818 288 A HN 0.511 nan 8.150 nan 0.000 0.445 289 E N -0.750 119.547 120.200 0.162 0.000 2.077 289 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 289 E C 1.880 178.309 176.600 -0.284 0.000 0.989 289 E CA 1.300 57.719 56.400 0.031 0.000 0.800 289 E CB -0.215 29.619 29.700 0.223 0.000 0.746 289 E HN 0.425 nan 8.360 nan 0.000 0.452 290 L N 1.420 122.359 121.223 -0.474 0.000 2.012 290 L HA -0.098 4.239 4.340 -0.005 0.000 0.210 290 L C 1.056 177.737 176.870 -0.315 0.000 1.073 290 L CA 1.589 56.035 54.840 -0.656 0.000 0.748 290 L CB -0.506 41.271 42.059 -0.469 0.000 0.891 290 L HN 0.012 nan 8.230 nan 0.000 0.431 294 E N 1.229 121.373 120.200 -0.092 0.000 2.110 294 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 294 E C 1.680 178.250 176.600 -0.050 0.000 0.988 294 E CA 2.108 58.468 56.400 -0.068 0.000 0.804 294 E CB 0.017 29.669 29.700 -0.081 0.000 0.745 294 E HN 0.414 nan 8.360 nan 0.000 0.458 295 T N 1.184 115.706 114.554 -0.053 0.000 2.708 295 T HA -0.147 4.200 4.350 -0.005 0.000 0.266 295 T C 1.966 176.648 174.700 -0.031 0.000 1.037 295 T CA 1.054 63.132 62.100 -0.038 0.000 1.146 295 T CB -0.200 68.647 68.868 -0.035 0.000 0.865 295 T HN 0.093 nan 8.240 nan 0.000 0.435 296 I N 0.677 121.227 120.570 -0.034 0.000 2.163 296 I HA -0.127 4.040 4.170 -0.005 0.000 0.240 296 I C 2.869 178.974 176.117 -0.020 0.000 1.081 296 I CA 1.201 62.486 61.300 -0.025 0.000 1.353 296 I CB -0.328 37.658 38.000 -0.025 0.000 1.054 296 I HN 0.188 nan 8.210 nan 0.000 0.407 297 E N 1.353 121.540 120.200 -0.021 0.000 2.007 297 E HA -0.182 4.165 4.350 -0.005 0.000 0.194 297 E C 1.883 178.473 176.600 -0.016 0.000 0.999 297 E CA 1.866 58.257 56.400 -0.016 0.000 0.811 297 E CB -0.338 29.353 29.700 -0.015 0.000 0.762 297 E HN 0.413 nan 8.360 nan 0.000 0.450 298 G N -1.461 107.327 108.800 -0.020 0.000 3.434 298 G HA2 0.324 4.281 3.960 -0.005 0.000 0.258 298 G HA3 0.324 4.281 3.960 -0.005 0.000 0.258 298 G C 0.934 175.823 174.900 -0.017 0.000 1.128 298 G CA 0.481 45.571 45.100 -0.018 0.000 0.792 298 G HN 0.540 nan 8.290 nan 0.000 0.539 299 G N -1.138 107.652 108.800 -0.018 0.000 2.267 299 G HA2 0.146 4.103 3.960 -0.005 0.000 0.257 299 G HA3 0.146 4.103 3.960 -0.005 0.000 0.257 299 G C 0.432 175.322 174.900 -0.017 0.000 0.998 299 G CA 0.753 45.844 45.100 -0.015 0.000 0.620 299 G HN 1.765 nan 8.290 nan 0.000 0.529 300 A N -0.871 121.936 122.820 -0.021 0.000 2.586 300 A HA 0.834 5.151 4.320 -0.005 0.000 0.290 300 A C -3.084 174.480 177.584 -0.034 0.000 1.086 300 A CA -0.530 51.494 52.037 -0.022 0.000 0.665 300 A CB 0.817 19.808 19.000 -0.015 0.000 1.279 300 A HN 0.135 nan 8.150 nan 0.000 0.423 301 P HA 0.424 nan 4.420 nan 0.000 0.270 301 P C 0.003 177.263 177.300 -0.066 0.000 1.223 301 P CA 0.204 63.264 63.100 -0.068 0.000 0.785 301 P CB 0.894 32.550 31.700 -0.072 0.000 0.923 302 K N -0.516 119.832 120.400 -0.087 0.000 2.642 302 K HA 0.195 4.512 4.320 -0.005 0.000 0.214 302 K C -0.044 176.504 176.600 -0.086 0.000 1.451 302 K CA 0.517 56.763 56.287 -0.068 0.000 0.917 302 K CB -0.453 32.016 32.500 -0.052 0.000 1.779 302 K HN 0.304 nan 8.250 nan 0.000 0.447 303 T N 3.410 117.903 114.554 -0.100 0.000 2.902 303 T HA 0.047 4.394 4.350 -0.005 0.000 0.301 303 T C -0.205 174.377 174.700 -0.195 0.000 1.012 303 T CA 0.057 62.096 62.100 -0.102 0.000 1.151 303 T CB 0.614 69.449 68.868 -0.056 0.000 0.946 303 T HN 0.224 nan 8.240 nan 0.000 0.542 304 Q N 2.106 121.817 119.800 -0.150 0.000 2.260 304 Q HA 0.500 4.837 4.340 -0.005 0.000 0.238 304 Q C -0.568 175.307 176.000 -0.208 0.000 0.948 304 Q CA -0.815 54.887 55.803 -0.170 0.000 0.895 304 Q CB 0.525 29.227 28.738 -0.060 0.000 1.218 304 Q HN 0.433 nan 8.270 nan 0.000 0.470 305 F N 0.263 120.192 119.950 -0.034 0.000 2.456 305 F HA 0.082 4.606 4.527 -0.005 0.000 0.306 305 F C 0.546 176.300 175.800 -0.076 0.000 1.278 305 F CA -0.584 57.386 58.000 -0.050 0.000 1.264 305 F CB 0.081 39.061 39.000 -0.033 0.000 1.253 305 F HN 0.410 nan 8.300 nan 0.000 0.554 306 L N 2.383 123.702 121.223 0.160 0.000 2.499 306 L HA 0.049 4.386 4.340 -0.005 0.000 0.273 306 L C 0.045 176.893 176.870 -0.036 0.000 1.195 306 L CA 0.344 55.201 54.840 0.028 0.000 0.882 306 L CB -0.437 41.632 42.059 0.017 0.000 1.133 306 L HN 0.347 nan 8.230 nan 0.000 0.483 307 K N 2.907 123.268 120.400 -0.064 0.000 2.295 307 K HA 0.456 4.773 4.320 -0.005 0.000 0.239 307 K C -0.656 175.900 176.600 -0.073 0.000 0.991 307 K CA -0.938 55.251 56.287 -0.165 0.000 0.845 307 K CB 0.929 33.358 32.500 -0.118 0.000 1.197 307 K HN 0.046 nan 8.250 nan 0.000 0.441 308 F N 0.770 120.716 119.950 -0.007 0.000 2.623 308 F HA 0.161 4.685 4.527 -0.005 0.000 0.383 308 F C 1.684 177.482 175.800 -0.004 0.000 1.077 308 F CA 1.547 59.542 58.000 -0.008 0.000 1.268 308 F CB -0.558 38.432 39.000 -0.017 0.000 1.053 308 F HN 0.873 nan 8.300 nan 0.000 0.571 309 G N 1.645 110.564 108.800 0.198 0.000 2.259 309 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.217 309 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.217 309 G C 0.009 174.950 174.900 0.068 0.000 1.001 309 G CA -0.279 44.885 45.100 0.105 0.000 0.627 309 G HN 0.528 nan 8.290 nan 0.000 0.501 310 D N 0.310 120.747 120.400 0.062 0.000 2.357 310 D HA 0.537 5.174 4.640 -0.005 0.000 0.242 310 D C 0.436 176.752 176.300 0.028 0.000 1.153 310 D CA 0.267 54.285 54.000 0.030 0.000 0.918 310 D CB 1.816 42.620 40.800 0.007 0.000 1.181 310 D HN 0.304 nan 8.370 nan 0.000 0.435 311 V N 1.099 121.020 119.914 0.012 0.000 2.656 311 V HA 0.448 4.565 4.120 -0.005 0.000 0.307 311 V C -0.059 176.031 176.094 -0.008 0.000 1.051 311 V CA -0.836 61.471 62.300 0.011 0.000 0.893 311 V CB 2.230 34.065 31.823 0.020 0.000 0.999 311 V HN 0.219 nan 8.190 nan 0.000 0.426 312 V N 4.465 124.372 119.914 -0.011 0.000 2.604 312 V HA 0.652 4.769 4.120 -0.005 0.000 0.305 312 V C -0.253 175.836 176.094 -0.008 0.000 1.043 312 V CA -0.678 61.608 62.300 -0.024 0.000 0.888 312 V CB 2.141 33.939 31.823 -0.043 0.000 0.995 312 V HN 0.899 nan 8.190 nan 0.000 0.429 313 R N 4.225 124.730 120.500 0.008 0.000 2.628 313 R HA 0.786 5.123 4.340 -0.005 0.000 0.288 313 R C -1.851 174.473 176.300 0.040 0.000 0.980 313 R CA -0.565 55.549 56.100 0.023 0.000 0.891 313 R CB 1.758 32.083 30.300 0.041 0.000 1.188 313 R HN 0.708 nan 8.270 nan 0.000 0.450 314 I N 3.839 124.427 120.570 0.031 0.000 2.569 314 I HA 0.358 4.525 4.170 -0.005 0.000 0.290 314 I C -0.640 175.509 176.117 0.053 0.000 1.088 314 I CA -0.408 60.919 61.300 0.045 0.000 1.047 314 I CB 2.158 40.158 38.000 0.001 0.000 1.237 314 I HN 0.777 nan 8.210 nan 0.000 0.421 318 D N 0.699 121.101 120.400 0.003 0.000 2.398 318 D HA 0.053 4.690 4.640 -0.005 0.000 0.247 318 D C 0.982 177.290 176.300 0.013 0.000 1.227 318 D CA -0.417 53.595 54.000 0.019 0.000 0.980 318 D CB 0.614 41.422 40.800 0.014 0.000 1.106 318 D HN 0.565 nan 8.370 nan 0.000 0.493 319 R N -0.874 119.641 120.500 0.025 0.000 2.185 319 R HA -0.208 4.129 4.340 -0.005 0.000 0.247 319 R C 1.299 177.588 176.300 -0.019 0.000 1.159 319 R CA 2.059 58.169 56.100 0.017 0.000 0.988 319 R CB -0.702 29.613 30.300 0.024 0.000 0.871 319 R HN 0.723 nan 8.270 nan 0.000 0.458 320 T N -4.263 110.258 114.554 -0.055 0.000 3.086 320 T HA 0.262 4.609 4.350 -0.005 0.000 0.250 320 T C 1.129 175.651 174.700 -0.297 0.000 1.074 320 T CA 0.516 62.531 62.100 -0.140 0.000 0.988 320 T CB 0.752 69.547 68.868 -0.121 0.000 0.988 320 T HN 0.438 nan 8.240 nan 0.000 0.530 321 G N 0.772 109.443 108.800 -0.216 0.000 2.176 321 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.232 321 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.232 321 G C -0.199 174.572 174.900 -0.216 0.000 0.986 321 G CA -0.122 44.853 45.100 -0.208 0.000 0.643 321 G HN 0.761 nan 8.290 nan 0.000 0.522 322 H N 0.650 119.707 119.070 -0.021 0.000 2.502 322 H HA 0.596 5.149 4.556 -0.005 0.000 0.327 322 H C 0.659 175.957 175.328 -0.050 0.000 1.099 322 H CA 0.164 56.194 56.048 -0.030 0.000 1.323 322 H CB 1.482 31.228 29.762 -0.027 0.000 1.450 322 H HN 0.160 nan 8.280 nan 0.000 0.502 323 S N 2.084 117.836 115.700 0.087 0.000 2.537 323 S HA 0.005 4.472 4.470 -0.005 0.000 0.286 323 S C 1.284 175.867 174.600 -0.028 0.000 1.299 323 S CA -0.275 57.939 58.200 0.024 0.000 1.067 323 S CB 0.099 63.325 63.200 0.042 0.000 0.864 323 S HN 0.545 nan 8.310 nan 0.000 0.494 324 I N 3.724 124.229 120.570 -0.109 0.000 2.494 324 I HA 0.058 4.225 4.170 -0.005 0.000 0.250 324 I C 0.684 176.508 176.117 -0.489 0.000 1.112 324 I CA 0.870 61.938 61.300 -0.386 0.000 1.438 324 I CB -0.046 37.537 38.000 -0.695 0.000 1.111 324 I HN 0.633 nan 8.210 nan 0.000 0.431 325 F N 0.622 120.578 119.950 0.010 0.000 2.682 325 F HA 0.477 5.002 4.527 -0.004 0.000 0.308 325 F C 1.241 177.065 175.800 0.041 0.000 1.093 325 F CA 0.103 58.110 58.000 0.012 0.000 1.244 325 F CB 0.009 39.014 39.000 0.009 0.000 1.052 325 F HN 0.072 nan 8.300 nan 0.000 0.573 326 G N 1.106 110.016 108.800 0.185 0.000 2.725 326 G HA2 0.151 4.108 3.960 -0.005 0.000 0.220 326 G HA3 0.151 4.108 3.960 -0.005 0.000 0.220 326 G C -0.747 174.231 174.900 0.130 0.000 1.357 326 G CA -0.679 44.516 45.100 0.158 0.000 0.866 326 G HN 0.673 nan 8.290 nan 0.000 0.548 327 A N -0.581 122.285 122.820 0.076 0.000 2.318 327 A HA 0.765 5.082 4.320 -0.005 0.000 0.317 327 A C 0.219 177.805 177.584 0.003 0.000 1.159 327 A CA -0.538 51.523 52.037 0.040 0.000 0.799 327 A CB 0.777 19.791 19.000 0.024 0.000 1.194 327 A HN 1.105 nan 8.150 nan 0.000 0.479 328 I N 1.931 122.499 120.570 -0.004 0.000 2.396 328 I HA 0.234 4.401 4.170 -0.005 0.000 0.289 328 I C 0.366 176.462 176.117 -0.034 0.000 1.056 328 I CA 0.405 61.684 61.300 -0.036 0.000 1.365 328 I CB 0.802 38.767 38.000 -0.058 0.000 1.407 328 I HN 0.786 nan 8.210 nan 0.000 0.509 329 E N 7.136 127.305 120.200 -0.053 0.000 2.302 329 E HA 0.372 4.719 4.350 -0.005 0.000 0.263 329 E C -1.466 175.112 176.600 -0.038 0.000 0.897 329 E CA -0.600 55.777 56.400 -0.038 0.000 0.809 329 E CB 1.264 30.941 29.700 -0.038 0.000 1.270 329 E HN 0.553 nan 8.360 nan 0.000 0.410 330 Q N 2.929 122.718 119.800 -0.019 0.000 2.347 330 Q HA 0.339 4.676 4.340 -0.005 0.000 0.271 330 Q C -1.248 174.758 176.000 0.011 0.000 1.064 330 Q CA -0.979 54.819 55.803 -0.008 0.000 0.800 330 Q CB 2.744 31.473 28.738 -0.016 0.000 1.304 330 Q HN 0.249 nan 8.270 nan 0.000 0.438 331 K N 1.501 121.916 120.400 0.025 0.000 2.227 331 K HA 0.368 4.685 4.320 -0.005 0.000 0.280 331 K C -0.908 175.728 176.600 0.059 0.000 1.041 331 K CA -0.372 55.939 56.287 0.040 0.000 0.905 331 K CB 1.006 33.530 32.500 0.040 0.000 1.068 331 K HN 0.351 nan 8.250 nan 0.000 0.470 332 V N 3.442 123.406 119.914 0.084 0.000 2.583 332 V HA 0.626 4.743 4.120 -0.005 0.000 0.287 332 V C 0.747 176.970 176.094 0.215 0.000 1.051 332 V CA 0.115 62.503 62.300 0.147 0.000 1.010 332 V CB 0.979 32.889 31.823 0.145 0.000 0.988 332 V HN 0.968 nan 8.190 nan 0.000 0.478 333 G N 3.163 112.102 108.800 0.232 0.000 2.623 333 G HA2 0.476 4.433 3.960 -0.005 0.000 0.290 333 G HA3 0.476 4.433 3.960 -0.005 0.000 0.290 333 G C -1.426 173.302 174.900 -0.286 0.000 1.437 333 G CA -0.890 44.207 45.100 -0.005 0.000 0.798 333 G HN 0.625 nan 8.290 nan 0.000 0.488 334 K N 0.163 120.024 120.400 -0.898 0.000 2.322 334 K HA 0.298 4.615 4.320 -0.005 0.000 0.283 334 K C -0.737 175.742 176.600 -0.202 0.000 1.042 334 K CA -0.604 55.209 56.287 -0.790 0.000 0.958 334 K CB 0.532 32.446 32.500 -0.976 0.000 0.984 334 K HN 0.488 nan 8.250 nan 0.000 0.473 335 Y N 3.303 123.514 120.300 -0.148 0.000 2.632 335 Y HA -0.030 4.517 4.550 -0.005 0.000 0.329 335 Y C -0.243 175.611 175.900 -0.077 0.000 1.174 335 Y CA 0.039 58.101 58.100 -0.063 0.000 1.469 335 Y CB 0.450 38.915 38.460 0.009 0.000 1.242 335 Y HN 0.620 nan 8.280 nan 0.000 0.540 336 E N 5.838 125.776 120.200 -0.437 0.000 2.146 336 E HA 0.320 4.667 4.350 -0.005 0.000 0.282 336 E C -0.717 175.452 176.600 -0.717 0.000 0.989 336 E CA -0.766 55.364 56.400 -0.449 0.000 0.799 336 E CB 0.606 30.156 29.700 -0.250 0.000 1.088 336 E HN 0.695 nan 8.360 nan 0.000 0.397 337 R N 0.000 120.177 120.500 -0.538 0.000 2.786 337 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 337 R CA 0.000 55.845 56.100 -0.426 0.000 0.921 337 R CB 0.000 30.156 30.300 -0.240 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535