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 3d23_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASSGIVKMVS PTSKIEPCIV SVTYGSMTLN GLWLDDKVYC PRHVICSXXX DATA SEQUENCE MNEPDYSALL CRVTLGDFTI MSGRMSLTVV SYQMQGCQLV LTVSLQNPYT DATA SEQUENCE PKYTFGNVKP GETFTVLAAY NGRPQGAFHV TMRSSYTIKG SFLCGSCGSV DATA SEQUENCE GYVLTGDSVK FVYMHQLELS TGCHTGTDFT GNFYGPYRDA QVVQLPVKDY DATA SEQUENCE VQTVNVIAWL YAAILNNCAW FVQNDVCSTE DFNVWAMANG FSQVKADLVL DATA SEQUENCE DALASMTGVS IETLLAAIKR LYMGFQGRQI LGSCTFEDEL APSDVYQQLA DATA SEQUENCE GV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.606 177.584 0.037 0.000 1.274 -1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 -1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 0 S N -0.029 115.691 115.700 0.034 0.000 2.541 0 S HA 0.608 5.077 4.470 -0.002 0.000 0.280 0 S C 0.440 175.063 174.600 0.040 0.000 1.112 0 S CA 0.435 58.659 58.200 0.039 0.000 0.925 0 S CB 1.255 64.473 63.200 0.030 0.000 1.067 0 S HN 1.484 nan 8.310 nan 0.000 0.479 1 S N 0.525 116.256 115.700 0.051 0.000 2.575 1 S HA 0.438 4.907 4.470 -0.002 0.000 0.215 1 S C 1.501 176.124 174.600 0.040 0.000 0.966 1 S CA 0.761 58.992 58.200 0.051 0.000 0.911 1 S CB -0.354 62.893 63.200 0.078 0.000 0.780 1 S HN 2.534 nan 8.310 nan 0.000 0.514 2 G N 0.705 109.523 108.800 0.031 0.000 2.168 2 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.263 2 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.263 2 G C -0.095 174.820 174.900 0.025 0.000 0.977 2 G CA 0.534 45.647 45.100 0.022 0.000 0.659 2 G HN 0.611 nan 8.290 nan 0.000 0.533 3 I N 0.559 121.152 120.570 0.039 0.000 2.466 3 I HA 0.606 4.775 4.170 -0.002 0.000 0.289 3 I C 0.360 176.491 176.117 0.025 0.000 1.026 3 I CA -1.051 60.273 61.300 0.041 0.000 1.078 3 I CB 1.993 40.040 38.000 0.077 0.000 1.249 3 I HN 0.271 nan 8.210 nan 0.000 0.429 4 V N 3.133 123.042 119.914 -0.008 0.000 3.156 4 V HA 0.630 4.749 4.120 -0.002 0.000 0.311 4 V C -0.690 175.334 176.094 -0.117 0.000 1.208 4 V CA -1.076 61.202 62.300 -0.038 0.000 1.063 4 V CB 1.834 33.644 31.823 -0.021 0.000 1.098 4 V HN 0.392 nan 8.190 nan 0.000 0.452 5 K N 2.181 122.487 120.400 -0.157 0.000 2.220 5 K HA 0.432 4.750 4.320 -0.002 0.000 0.283 5 K C -0.609 175.915 176.600 -0.127 0.000 1.098 5 K CA 0.289 56.392 56.287 -0.307 0.000 0.928 5 K CB 0.240 32.617 32.500 -0.205 0.000 1.214 5 K HN 0.823 nan 8.250 nan 0.000 0.442 6 M N 3.173 122.719 119.600 -0.090 0.000 2.209 6 M HA 0.158 4.636 4.480 -0.002 0.000 0.355 6 M C -0.205 176.171 176.300 0.127 0.000 1.171 6 M CA -0.859 54.459 55.300 0.030 0.000 1.069 6 M CB 1.148 33.766 32.600 0.030 0.000 1.622 6 M HN 0.296 nan 8.290 nan 0.000 0.459 7 V N 1.708 121.674 119.914 0.086 0.000 2.612 7 V HA 0.632 4.750 4.120 -0.002 0.000 0.301 7 V C -0.046 176.079 176.094 0.052 0.000 1.046 7 V CA -0.807 61.526 62.300 0.054 0.000 0.946 7 V CB 1.456 33.293 31.823 0.023 0.000 1.003 7 V HN 0.872 nan 8.190 nan 0.000 0.459 8 S N 4.482 120.202 115.700 0.032 0.000 2.562 8 S HA 0.370 4.838 4.470 -0.002 0.000 0.281 8 S C -2.228 172.461 174.600 0.148 0.000 1.333 8 S CA -0.474 57.787 58.200 0.101 0.000 1.052 8 S CB 0.055 63.352 63.200 0.162 0.000 0.884 8 S HN 0.877 nan 8.310 nan 0.000 0.506 9 P HA 0.041 nan 4.420 nan 0.000 0.267 9 P C 0.927 178.311 177.300 0.140 0.000 1.201 9 P CA -0.011 63.152 63.100 0.104 0.000 0.775 9 P CB 0.197 31.939 31.700 0.069 0.000 0.854 10 T N -3.572 111.048 114.554 0.110 0.000 3.069 10 T HA -0.013 4.336 4.350 -0.002 0.000 0.252 10 T C 1.558 176.263 174.700 0.008 0.000 1.053 10 T CA 0.634 62.796 62.100 0.104 0.000 0.964 10 T CB -0.711 68.232 68.868 0.125 0.000 1.005 10 T HN 0.378 nan 8.240 nan 0.000 0.532 11 S N 2.042 117.745 115.700 0.004 0.000 2.419 11 S HA -0.075 4.393 4.470 -0.002 0.000 0.233 11 S C 1.872 176.445 174.600 -0.046 0.000 1.016 11 S CA 0.480 58.670 58.200 -0.017 0.000 0.974 11 S CB -0.515 62.686 63.200 0.002 0.000 0.786 11 S HN 0.578 nan 8.310 nan 0.000 0.492 12 K N 0.256 120.617 120.400 -0.064 0.000 2.432 12 K HA 0.191 4.510 4.320 -0.002 0.000 0.196 12 K C 1.386 177.923 176.600 -0.104 0.000 1.038 12 K CA 0.567 56.810 56.287 -0.074 0.000 0.986 12 K CB -0.021 32.426 32.500 -0.088 0.000 0.782 12 K HN 0.459 nan 8.250 nan 0.000 0.485 13 I N 0.319 120.798 120.570 -0.152 0.000 3.300 13 I HA -0.038 4.130 4.170 -0.002 0.000 0.279 13 I C 1.756 177.840 176.117 -0.055 0.000 1.172 13 I CA 0.633 61.854 61.300 -0.132 0.000 1.431 13 I CB -0.773 37.017 38.000 -0.351 0.000 1.240 13 I HN 0.101 nan 8.210 nan 0.000 0.453 14 E N 2.104 122.272 120.200 -0.054 0.000 2.086 14 E HA -0.207 4.141 4.350 -0.002 0.000 0.200 14 E C -0.903 175.655 176.600 -0.070 0.000 1.012 14 E CA 1.645 58.026 56.400 -0.033 0.000 0.812 14 E CB -1.113 28.569 29.700 -0.030 0.000 0.743 14 E HN 0.416 nan 8.360 nan 0.000 0.453 15 P HA 0.006 nan 4.420 nan 0.000 0.242 15 P C 0.196 177.433 177.300 -0.104 0.000 1.197 15 P CA 0.700 63.645 63.100 -0.258 0.000 0.765 15 P CB -0.036 31.229 31.700 -0.725 0.000 0.936 16 C N -0.722 118.553 119.300 -0.042 0.000 2.696 16 C HA 0.220 4.679 4.460 -0.002 0.000 0.264 16 C C 1.068 176.117 174.990 0.098 0.000 1.288 16 C CA -0.380 58.645 59.018 0.011 0.000 1.717 16 C CB -0.830 26.876 27.740 -0.057 0.000 1.893 16 C HN 0.105 nan 8.230 nan 0.000 0.577 17 I N 2.863 123.482 120.570 0.081 0.000 2.371 17 I HA 0.377 4.546 4.170 -0.002 0.000 0.290 17 I C 0.251 176.436 176.117 0.114 0.000 1.028 17 I CA 0.179 61.534 61.300 0.092 0.000 1.345 17 I CB 0.278 38.324 38.000 0.076 0.000 1.407 17 I HN 0.036 nan 8.210 nan 0.000 0.501 18 V N 2.893 122.867 119.914 0.100 0.000 3.074 18 V HA 0.808 4.926 4.120 -0.002 0.000 0.314 18 V C 0.055 176.172 176.094 0.039 0.000 1.117 18 V CA -0.870 61.470 62.300 0.067 0.000 1.014 18 V CB 1.715 33.556 31.823 0.031 0.000 1.057 18 V HN 0.796 nan 8.190 nan 0.000 0.438 19 S N 0.984 116.699 115.700 0.026 0.000 2.508 19 S HA 0.831 5.300 4.470 -0.002 0.000 0.284 19 S C -0.520 174.089 174.600 0.015 0.000 1.192 19 S CA -0.623 57.595 58.200 0.031 0.000 1.070 19 S CB 1.303 64.529 63.200 0.044 0.000 1.004 19 S HN 1.155 nan 8.310 nan 0.000 0.493 20 V N 2.604 122.534 119.914 0.028 0.000 2.495 20 V HA 0.613 4.732 4.120 -0.002 0.000 0.298 20 V C -0.044 176.115 176.094 0.107 0.000 1.031 20 V CA -0.499 61.831 62.300 0.050 0.000 0.871 20 V CB 1.736 33.567 31.823 0.013 0.000 0.988 20 V HN 1.041 nan 8.190 nan 0.000 0.432 21 T N 4.280 118.926 114.554 0.152 0.000 2.848 21 T HA 0.614 4.962 4.350 -0.002 0.000 0.285 21 T C -1.614 173.209 174.700 0.205 0.000 0.995 21 T CA -0.374 61.812 62.100 0.142 0.000 0.970 21 T CB 1.163 70.075 68.868 0.074 0.000 0.976 21 T HN 0.620 nan 8.240 nan 0.000 0.441 22 Y N 2.044 122.353 120.300 0.015 0.000 2.361 22 Y HA 0.497 5.045 4.550 -0.002 0.000 0.328 22 Y C 0.619 176.469 175.900 -0.083 0.000 1.044 22 Y CA 0.567 58.607 58.100 -0.099 0.000 1.085 22 Y CB 0.970 39.350 38.460 -0.133 0.000 1.194 22 Y HN 0.954 nan 8.280 nan 0.000 0.438 23 G N 2.927 111.398 108.800 -0.547 0.000 2.596 23 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.304 23 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.304 23 G C 0.730 175.556 174.900 -0.123 0.000 1.189 23 G CA 0.658 45.560 45.100 -0.330 0.000 0.986 23 G HN 1.485 nan 8.290 nan 0.000 0.548 24 S N -0.399 115.275 115.700 -0.044 0.000 2.582 24 S HA 0.635 5.104 4.470 -0.002 0.000 0.234 24 S C 0.667 175.288 174.600 0.036 0.000 0.961 24 S CA 0.642 58.838 58.200 -0.007 0.000 0.953 24 S CB 0.379 63.577 63.200 -0.003 0.000 0.800 24 S HN 0.606 nan 8.310 nan 0.000 0.471 25 M N 2.672 122.311 119.600 0.064 0.000 2.253 25 M HA 0.440 4.918 4.480 -0.002 0.000 0.314 25 M C -1.400 174.964 176.300 0.107 0.000 1.019 25 M CA 0.220 55.580 55.300 0.101 0.000 0.932 25 M CB 1.923 34.607 32.600 0.141 0.000 1.606 25 M HN 0.085 nan 8.290 nan 0.000 0.430 26 T N 5.749 120.363 114.554 0.100 0.000 2.863 26 T HA 0.800 5.148 4.350 -0.002 0.000 0.285 26 T C -0.575 174.184 174.700 0.098 0.000 1.009 26 T CA -0.589 61.568 62.100 0.095 0.000 0.989 26 T CB 1.684 70.602 68.868 0.084 0.000 1.004 26 T HN 0.606 nan 8.240 nan 0.000 0.455 27 L N 0.424 121.693 121.223 0.076 0.000 2.461 27 L HA 0.743 5.081 4.340 -0.002 0.000 0.242 27 L C -0.833 176.056 176.870 0.032 0.000 1.143 27 L CA -1.133 53.740 54.840 0.056 0.000 0.984 27 L CB 0.578 42.657 42.059 0.032 0.000 1.573 27 L HN 0.359 nan 8.230 nan 0.000 0.404 28 N N -0.629 118.076 118.700 0.008 0.000 2.430 28 N HA 0.741 5.479 4.740 -0.002 0.000 0.298 28 N C -0.741 174.768 175.510 -0.001 0.000 1.130 28 N CA -0.110 52.948 53.050 0.013 0.000 0.894 28 N CB 2.104 40.602 38.487 0.018 0.000 1.209 28 N HN 0.988 nan 8.380 nan 0.000 0.503 29 G N -0.129 108.682 108.800 0.018 0.000 2.658 29 G HA2 0.571 4.529 3.960 -0.002 0.000 0.292 29 G HA3 0.571 4.529 3.960 -0.002 0.000 0.292 29 G C -1.645 173.295 174.900 0.068 0.000 1.320 29 G CA -0.420 44.693 45.100 0.022 0.000 0.933 29 G HN 0.377 nan 8.290 nan 0.000 0.476 30 L N 0.354 121.638 121.223 0.102 0.000 2.325 30 L HA 0.733 5.071 4.340 -0.002 0.000 0.281 30 L C -1.504 175.473 176.870 0.180 0.000 1.004 30 L CA -0.958 53.926 54.840 0.073 0.000 0.823 30 L CB 1.418 43.435 42.059 -0.070 0.000 1.236 30 L HN 0.569 nan 8.230 nan 0.000 0.415 31 W N 7.876 129.143 121.300 -0.057 0.000 2.291 31 W HA 0.662 5.320 4.660 -0.002 0.000 0.312 31 W C -1.943 174.534 176.519 -0.070 0.000 1.061 31 W CA -1.283 56.039 57.345 -0.038 0.000 1.296 31 W CB 0.721 30.168 29.460 -0.022 0.000 1.223 31 W HN 0.405 nan 8.180 nan 0.000 0.421 32 L N 7.838 129.098 121.223 0.062 0.000 2.436 32 L HA 0.249 4.588 4.340 -0.002 0.000 0.268 32 L C 0.513 177.389 176.870 0.010 0.000 0.974 32 L CA -0.912 53.826 54.840 -0.170 0.000 0.826 32 L CB 2.022 43.820 42.059 -0.436 0.000 1.291 32 L HN 0.445 nan 8.230 nan 0.000 0.406 33 D N 1.794 122.166 120.400 -0.046 0.000 3.750 33 D HA -0.287 4.352 4.640 -0.002 0.000 0.149 33 D C 0.386 176.757 176.300 0.119 0.000 0.867 33 D CA 2.249 56.266 54.000 0.029 0.000 1.010 33 D CB -0.244 40.636 40.800 0.132 0.000 0.462 33 D HN 0.958 nan 8.370 nan 0.000 0.436 34 D N 0.854 121.372 120.400 0.198 0.000 2.525 34 D HA 0.077 4.716 4.640 -0.002 0.000 0.229 34 D C -0.185 176.227 176.300 0.186 0.000 1.202 34 D CA 0.049 54.210 54.000 0.268 0.000 0.828 34 D CB 0.135 41.032 40.800 0.161 0.000 1.008 34 D HN 0.053 nan 8.370 nan 0.000 0.493 35 K N 0.587 121.104 120.400 0.195 0.000 2.221 35 K HA 0.496 4.814 4.320 -0.002 0.000 0.258 35 K C -0.678 175.937 176.600 0.026 0.000 0.944 35 K CA -1.061 55.218 56.287 -0.014 0.000 0.823 35 K CB 2.956 35.370 32.500 -0.142 0.000 1.113 35 K HN 0.039 nan 8.250 nan 0.000 0.431 36 V N 3.577 123.360 119.914 -0.218 0.000 2.487 36 V HA 0.536 4.655 4.120 -0.002 0.000 0.298 36 V C -1.709 174.175 176.094 -0.351 0.000 1.028 36 V CA -0.624 61.583 62.300 -0.155 0.000 0.860 36 V CB 0.836 32.585 31.823 -0.123 0.000 0.991 36 V HN 0.627 nan 8.190 nan 0.000 0.427 37 Y N 5.694 125.962 120.300 -0.054 0.000 2.360 37 Y HA 0.807 5.355 4.550 -0.002 0.000 0.337 37 Y C 0.511 176.345 175.900 -0.109 0.000 1.039 37 Y CA -0.207 57.846 58.100 -0.077 0.000 1.109 37 Y CB 1.744 40.206 38.460 0.003 0.000 1.201 37 Y HN 1.079 nan 8.280 nan 0.000 0.458 38 C N 1.427 120.699 119.300 -0.045 0.000 3.306 38 C HA 0.665 5.123 4.460 -0.002 0.000 0.335 38 C C -3.099 171.755 174.990 -0.226 0.000 1.382 38 C CA -2.550 56.392 59.018 -0.128 0.000 1.254 38 C CB 1.588 29.250 27.740 -0.129 0.000 1.555 38 C HN 0.500 nan 8.230 nan 0.000 0.463 39 P HA 0.252 nan 4.420 nan 0.000 0.269 39 P C 0.660 177.720 177.300 -0.399 0.000 1.209 39 P CA -0.030 62.818 63.100 -0.419 0.000 0.776 39 P CB 0.460 31.765 31.700 -0.658 0.000 0.876 40 R N 2.741 123.034 120.500 -0.346 0.000 2.153 40 R HA -0.123 4.216 4.340 -0.002 0.000 0.218 40 R C 1.346 177.553 176.300 -0.155 0.000 1.072 40 R CA 1.327 57.262 56.100 -0.275 0.000 0.990 40 R CB -1.237 28.854 30.300 -0.348 0.000 0.889 40 R HN 0.565 nan 8.270 nan 0.000 0.452 41 H N -0.364 118.695 119.070 -0.018 0.000 2.566 41 H HA -0.000 4.554 4.556 -0.002 0.000 0.285 41 H C 1.666 177.059 175.328 0.109 0.000 1.041 41 H CA 0.708 56.874 56.048 0.197 0.000 1.207 41 H CB -0.292 29.598 29.762 0.212 0.000 1.353 41 H HN 0.068 nan 8.280 nan 0.000 0.604 42 V N 1.547 121.397 119.914 -0.107 0.000 2.720 42 V HA -0.170 3.948 4.120 -0.002 0.000 0.256 42 V C 1.856 177.963 176.094 0.021 0.000 1.082 42 V CA 1.706 64.009 62.300 0.005 0.000 1.101 42 V CB -0.562 31.263 31.823 0.002 0.000 0.693 42 V HN 0.790 nan 8.190 nan 0.000 0.479 43 I N -2.712 117.801 120.570 -0.096 0.000 3.810 43 I HA 0.216 4.385 4.170 -0.002 0.000 0.322 43 I C 0.852 176.948 176.117 -0.036 0.000 1.288 43 I CA -0.443 60.641 61.300 -0.359 0.000 1.143 43 I CB -0.898 36.782 38.000 -0.533 0.000 1.012 43 I HN 0.101 nan 8.210 nan 0.000 0.423 44 C N 1.383 120.742 119.300 0.099 0.000 2.595 44 C HA 0.636 5.095 4.460 -0.002 0.000 0.384 44 C C 1.025 176.079 174.990 0.107 0.000 1.289 44 C CA 0.230 59.301 59.018 0.088 0.000 2.372 44 C CB 0.939 28.748 27.740 0.114 0.000 2.593 44 C HN 0.753 nan 8.230 nan 0.000 0.639 50 N N 0.448 119.120 118.700 -0.046 0.000 2.254 50 N HA 0.092 4.830 4.740 -0.002 0.000 0.190 50 N C -0.133 175.345 175.510 -0.053 0.000 1.107 50 N CA 0.426 53.449 53.050 -0.045 0.000 0.869 50 N CB 0.502 38.971 38.487 -0.031 0.000 0.983 50 N HN 0.598 nan 8.380 nan 0.000 0.487 51 E N 0.850 121.007 120.200 -0.072 0.000 3.132 51 E HA 0.391 4.739 4.350 -0.002 0.000 0.241 51 E C -2.709 173.805 176.600 -0.144 0.000 1.196 51 E CA -1.594 54.757 56.400 -0.082 0.000 0.869 51 E CB 0.824 30.491 29.700 -0.054 0.000 1.387 51 E HN 0.140 nan 8.360 nan 0.000 0.393 52 P HA 0.162 nan 4.420 nan 0.000 0.276 52 P C -0.860 176.190 177.300 -0.417 0.000 1.230 52 P CA -0.385 62.425 63.100 -0.484 0.000 0.776 52 P CB 0.750 31.819 31.700 -1.050 0.000 0.888 53 D N 1.768 121.996 120.400 -0.286 0.000 2.456 53 D HA 0.079 4.718 4.640 -0.002 0.000 0.219 53 D C 0.071 176.300 176.300 -0.118 0.000 1.126 53 D CA -0.387 53.533 54.000 -0.133 0.000 0.890 53 D CB -0.017 40.739 40.800 -0.074 0.000 1.025 53 D HN 0.230 nan 8.370 nan 0.000 0.511 54 Y N 1.548 121.847 120.300 -0.001 0.000 2.314 54 Y HA -0.141 4.407 4.550 -0.002 0.000 0.293 54 Y C 2.626 178.524 175.900 -0.004 0.000 1.129 54 Y CA 1.177 59.275 58.100 -0.004 0.000 1.201 54 Y CB -0.138 38.323 38.460 0.002 0.000 0.999 54 Y HN 0.406 nan 8.280 nan 0.000 0.541 55 S N -0.102 115.680 115.700 0.138 0.000 2.368 55 S HA -0.230 4.238 4.470 -0.002 0.000 0.225 55 S C 2.337 176.972 174.600 0.059 0.000 1.030 55 S CA 0.889 59.142 58.200 0.088 0.000 0.999 55 S CB -0.973 62.266 63.200 0.066 0.000 0.844 55 S HN 0.398 nan 8.310 nan 0.000 0.459 56 A N 1.848 124.689 122.820 0.035 0.000 1.902 56 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 56 A C 2.171 179.763 177.584 0.013 0.000 1.181 56 A CA 1.333 53.380 52.037 0.017 0.000 0.623 56 A CB -0.789 18.209 19.000 -0.003 0.000 0.818 56 A HN 0.392 nan 8.150 nan 0.000 0.443 57 L N -0.421 120.807 121.223 0.007 0.000 2.017 57 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 57 L C 2.470 179.337 176.870 -0.005 0.000 1.073 57 L CA 1.368 56.207 54.840 -0.003 0.000 0.745 57 L CB -1.001 41.054 42.059 -0.006 0.000 0.894 57 L HN 0.418 nan 8.230 nan 0.000 0.432 58 L N -1.278 119.961 121.223 0.026 0.000 2.043 58 L HA -0.374 3.964 4.340 -0.002 0.000 0.212 58 L C 2.614 179.505 176.870 0.035 0.000 1.075 58 L CA 1.749 56.603 54.840 0.025 0.000 0.752 58 L CB -0.361 41.752 42.059 0.091 0.000 0.891 58 L HN 0.412 nan 8.230 nan 0.000 0.432 59 C N -0.318 119.013 119.300 0.051 0.000 2.403 59 C HA -0.192 4.266 4.460 -0.002 0.000 0.277 59 C C 2.615 177.629 174.990 0.041 0.000 1.248 59 C CA 0.887 59.938 59.018 0.056 0.000 1.762 59 C CB -1.220 26.545 27.740 0.042 0.000 2.014 59 C HN 0.492 nan 8.230 nan 0.000 0.486 60 R N 0.108 120.621 120.500 0.022 0.000 2.299 60 R HA 0.117 4.455 4.340 -0.002 0.000 0.197 60 R C 0.414 176.727 176.300 0.023 0.000 0.971 60 R CA 0.213 56.328 56.100 0.024 0.000 1.030 60 R CB -0.298 30.020 30.300 0.029 0.000 0.932 60 R HN 0.306 nan 8.270 nan 0.000 0.477 61 V N 2.577 122.468 119.914 -0.037 0.000 2.521 61 V HA 0.016 4.134 4.120 -0.002 0.000 0.286 61 V C 0.807 176.829 176.094 -0.120 0.000 1.034 61 V CA 0.370 62.575 62.300 -0.158 0.000 1.045 61 V CB 1.064 32.598 31.823 -0.481 0.000 0.974 61 V HN 0.336 nan 8.190 nan 0.000 0.480 62 T N 3.610 118.113 114.554 -0.085 0.000 2.883 62 T HA 0.459 4.808 4.350 -0.002 0.000 0.284 62 T C 0.623 175.347 174.700 0.040 0.000 1.041 62 T CA -0.658 61.459 62.100 0.028 0.000 1.007 62 T CB 1.395 70.284 68.868 0.036 0.000 1.220 62 T HN 0.200 nan 8.240 nan 0.000 0.552 63 L N 1.306 122.631 121.223 0.171 0.000 2.023 63 L HA 0.368 4.707 4.340 -0.002 0.000 0.205 63 L C 2.547 179.524 176.870 0.178 0.000 1.073 63 L CA 2.392 57.386 54.840 0.256 0.000 0.745 63 L CB -1.191 41.004 42.059 0.227 0.000 0.900 63 L HN 0.978 nan 8.230 nan 0.000 0.435 64 G N -1.863 106.985 108.800 0.079 0.000 3.124 64 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.212 64 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.212 64 G C 0.882 175.764 174.900 -0.030 0.000 1.181 64 G CA 0.092 45.217 45.100 0.043 0.000 0.803 64 G HN 0.298 nan 8.290 nan 0.000 0.529 65 D N 0.233 120.569 120.400 -0.106 0.000 2.312 65 D HA -0.002 4.636 4.640 -0.002 0.000 0.211 65 D C 0.092 176.197 176.300 -0.326 0.000 0.964 65 D CA 0.401 54.211 54.000 -0.315 0.000 0.877 65 D CB 0.083 40.632 40.800 -0.419 0.000 0.924 65 D HN 0.260 nan 8.370 nan 0.000 0.515 66 F N 0.608 120.584 119.950 0.043 0.000 2.410 66 F HA 0.257 4.782 4.527 -0.002 0.000 0.349 66 F C 0.762 176.557 175.800 -0.008 0.000 1.117 66 F CA -0.401 57.630 58.000 0.050 0.000 1.104 66 F CB 1.423 40.446 39.000 0.039 0.000 1.122 66 F HN -0.462 nan 8.300 nan 0.000 0.483 67 T N 5.553 120.208 114.554 0.168 0.000 2.756 67 T HA 0.594 4.942 4.350 -0.002 0.000 0.290 67 T C -0.182 174.552 174.700 0.057 0.000 0.985 67 T CA -0.346 61.799 62.100 0.074 0.000 0.955 67 T CB 0.396 69.282 68.868 0.030 0.000 0.930 67 T HN 0.297 nan 8.240 nan 0.000 0.451 68 I N 4.544 125.109 120.570 -0.008 0.000 2.411 68 I HA 0.371 4.540 4.170 -0.002 0.000 0.284 68 I C -0.395 175.657 176.117 -0.108 0.000 1.012 68 I CA -0.726 60.529 61.300 -0.075 0.000 1.119 68 I CB 1.344 39.243 38.000 -0.167 0.000 1.261 68 I HN 0.308 nan 8.210 nan 0.000 0.448 69 M N 4.552 124.111 119.600 -0.069 0.000 2.268 69 M HA 0.307 4.785 4.480 -0.002 0.000 0.344 69 M C -0.082 176.192 176.300 -0.044 0.000 1.106 69 M CA -0.425 54.843 55.300 -0.052 0.000 1.010 69 M CB 1.444 34.040 32.600 -0.006 0.000 1.649 69 M HN 0.406 nan 8.290 nan 0.000 0.443 70 S N 2.342 118.020 115.700 -0.038 0.000 2.474 70 S HA 0.623 5.092 4.470 -0.002 0.000 0.320 70 S C 0.832 175.482 174.600 0.082 0.000 1.067 70 S CA 0.533 58.770 58.200 0.063 0.000 1.127 70 S CB -0.036 63.260 63.200 0.159 0.000 0.971 70 S HN 1.077 nan 8.310 nan 0.000 0.472 71 G N 5.804 114.646 108.800 0.071 0.000 2.629 71 G HA2 -0.408 3.550 3.960 -0.002 0.000 0.313 71 G HA3 -0.408 3.550 3.960 -0.002 0.000 0.313 71 G C 0.638 175.565 174.900 0.046 0.000 1.217 71 G CA 0.922 46.057 45.100 0.059 0.000 0.994 71 G HN 1.062 nan 8.290 nan 0.000 0.549 72 R N 0.341 120.869 120.500 0.047 0.000 2.300 72 R HA 0.519 4.858 4.340 -0.002 0.000 0.199 72 R C 1.563 177.880 176.300 0.028 0.000 0.920 72 R CA 1.038 57.160 56.100 0.035 0.000 1.046 72 R CB 0.099 30.421 30.300 0.036 0.000 0.984 72 R HN 0.555 nan 8.270 nan 0.000 0.493 73 M N 1.589 121.210 119.600 0.033 0.000 2.108 73 M HA 0.225 4.704 4.480 -0.002 0.000 0.354 73 M C -0.769 175.514 176.300 -0.029 0.000 1.229 73 M CA -0.351 54.962 55.300 0.021 0.000 1.081 73 M CB 1.469 34.104 32.600 0.058 0.000 1.606 73 M HN 0.162 nan 8.290 nan 0.000 0.467 74 S N 6.211 121.890 115.700 -0.035 0.000 2.430 74 S HA 0.477 4.946 4.470 -0.002 0.000 0.289 74 S C -0.521 174.019 174.600 -0.100 0.000 1.143 74 S CA -0.784 57.380 58.200 -0.059 0.000 1.067 74 S CB 0.150 63.332 63.200 -0.029 0.000 0.964 74 S HN 0.739 nan 8.310 nan 0.000 0.485 75 L N 4.742 125.859 121.223 -0.177 0.000 2.350 75 L HA 0.421 4.760 4.340 -0.002 0.000 0.275 75 L C 0.802 177.588 176.870 -0.140 0.000 1.099 75 L CA -0.758 53.941 54.840 -0.235 0.000 0.808 75 L CB 1.287 43.060 42.059 -0.476 0.000 1.149 75 L HN 0.657 nan 8.230 nan 0.000 0.442 76 T N -0.026 114.468 114.554 -0.099 0.000 2.767 76 T HA 0.402 4.751 4.350 -0.002 0.000 0.288 76 T C -0.215 174.457 174.700 -0.046 0.000 0.963 76 T CA -0.756 61.318 62.100 -0.044 0.000 1.019 76 T CB 1.567 70.426 68.868 -0.015 0.000 0.923 76 T HN 0.390 nan 8.240 nan 0.000 0.468 77 V N 4.175 124.082 119.914 -0.011 0.000 2.546 77 V HA 0.475 4.594 4.120 -0.002 0.000 0.284 77 V C 0.358 176.472 176.094 0.033 0.000 1.050 77 V CA -0.115 62.179 62.300 -0.009 0.000 0.981 77 V CB 1.184 32.994 31.823 -0.020 0.000 0.990 77 V HN 0.847 nan 8.190 nan 0.000 0.474 78 V N 4.795 124.713 119.914 0.007 0.000 3.570 78 V HA 0.324 4.443 4.120 -0.002 0.000 0.257 78 V C 0.683 176.776 176.094 -0.003 0.000 1.272 78 V CA 1.146 63.451 62.300 0.009 0.000 1.079 78 V CB 0.603 32.424 31.823 -0.004 0.000 0.829 78 V HN 1.186 nan 8.190 nan 0.000 0.454 79 S N 0.009 115.698 115.700 -0.018 0.000 2.543 79 S HA 0.606 5.075 4.470 -0.002 0.000 0.274 79 S C -1.292 173.281 174.600 -0.045 0.000 1.149 79 S CA -0.703 57.453 58.200 -0.072 0.000 0.866 79 S CB 1.625 64.749 63.200 -0.127 0.000 1.111 79 S HN 0.354 nan 8.310 nan 0.000 0.457 80 Y N 0.450 120.722 120.300 -0.046 0.000 2.409 80 Y HA 0.826 5.375 4.550 -0.002 0.000 0.343 80 Y C -0.499 175.364 175.900 -0.062 0.000 0.973 80 Y CA -0.839 57.208 58.100 -0.090 0.000 1.064 80 Y CB 1.389 39.841 38.460 -0.013 0.000 1.207 80 Y HN 0.958 nan 8.280 nan 0.000 0.452 81 Q N 4.417 124.232 119.800 0.025 0.000 2.421 81 Q HA 0.478 4.816 4.340 -0.002 0.000 0.280 81 Q C -1.673 174.340 176.000 0.022 0.000 1.085 81 Q CA -1.183 54.632 55.803 0.020 0.000 0.807 81 Q CB 3.008 31.715 28.738 -0.052 0.000 1.405 81 Q HN 0.997 nan 8.270 nan 0.000 0.419 82 M N 2.429 122.048 119.600 0.031 0.000 2.144 82 M HA 0.230 4.708 4.480 -0.002 0.000 0.356 82 M C -1.138 175.140 176.300 -0.036 0.000 1.217 82 M CA -0.100 55.190 55.300 -0.017 0.000 1.087 82 M CB 1.191 33.788 32.600 -0.005 0.000 1.609 82 M HN 0.775 nan 8.290 nan 0.000 0.467 83 Q N 4.870 124.632 119.800 -0.063 0.000 2.337 83 Q HA 0.475 4.813 4.340 -0.002 0.000 0.264 83 Q C 0.246 176.193 176.000 -0.088 0.000 1.007 83 Q CA 0.292 56.061 55.803 -0.057 0.000 0.727 83 Q CB 1.403 30.121 28.738 -0.034 0.000 1.256 83 Q HN 1.065 nan 8.270 nan 0.000 0.467 84 G N 2.200 110.953 108.800 -0.078 0.000 2.629 84 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.313 84 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.313 84 G C 0.398 175.225 174.900 -0.122 0.000 1.217 84 G CA 0.450 45.498 45.100 -0.086 0.000 0.994 84 G HN 0.726 nan 8.290 nan 0.000 0.549 85 C N 2.319 121.533 119.300 -0.143 0.000 2.778 85 C HA 0.549 5.008 4.460 -0.002 0.000 0.294 85 C C 0.759 175.592 174.990 -0.262 0.000 1.331 85 C CA 0.413 59.318 59.018 -0.189 0.000 1.741 85 C CB -1.622 26.116 27.740 -0.005 0.000 2.106 85 C HN 0.779 nan 8.230 nan 0.000 0.603 86 Q N 0.192 119.847 119.800 -0.242 0.000 2.359 86 Q HA 0.765 5.104 4.340 -0.002 0.000 0.275 86 Q C -1.388 174.506 176.000 -0.178 0.000 1.082 86 Q CA -0.676 54.986 55.803 -0.234 0.000 0.849 86 Q CB 1.377 29.978 28.738 -0.228 0.000 1.377 86 Q HN 0.340 nan 8.270 nan 0.000 0.452 87 L N 1.342 122.458 121.223 -0.178 0.000 2.322 87 L HA 0.566 4.905 4.340 -0.002 0.000 0.279 87 L C -0.849 175.906 176.870 -0.191 0.000 1.036 87 L CA -1.262 53.477 54.840 -0.169 0.000 0.807 87 L CB 2.076 44.006 42.059 -0.215 0.000 1.226 87 L HN 0.495 nan 8.230 nan 0.000 0.433 88 V N 4.599 124.391 119.914 -0.204 0.000 2.350 88 V HA 0.367 4.486 4.120 -0.002 0.000 0.285 88 V C -0.108 175.809 176.094 -0.295 0.000 1.014 88 V CA -0.415 61.678 62.300 -0.344 0.000 0.831 88 V CB 1.439 33.084 31.823 -0.297 0.000 1.000 88 V HN 0.486 nan 8.190 nan 0.000 0.433 89 L N 4.482 125.490 121.223 -0.358 0.000 2.262 89 L HA 0.478 4.817 4.340 -0.002 0.000 0.288 89 L C 0.500 177.225 176.870 -0.243 0.000 1.035 89 L CA -0.112 54.543 54.840 -0.308 0.000 0.820 89 L CB 1.478 43.272 42.059 -0.442 0.000 1.204 89 L HN 0.541 nan 8.230 nan 0.000 0.424 90 T N 3.024 117.482 114.554 -0.160 0.000 2.897 90 T HA 0.448 4.796 4.350 -0.002 0.000 0.294 90 T C 0.259 174.909 174.700 -0.082 0.000 1.004 90 T CA -0.440 61.599 62.100 -0.103 0.000 1.106 90 T CB 1.627 70.455 68.868 -0.067 0.000 0.949 90 T HN 0.411 nan 8.240 nan 0.000 0.520 91 V N 0.183 120.066 119.914 -0.051 0.000 3.181 91 V HA 0.686 4.804 4.120 -0.002 0.000 0.314 91 V C 1.267 177.361 176.094 -0.000 0.000 1.173 91 V CA -0.452 61.810 62.300 -0.064 0.000 1.052 91 V CB 1.406 33.123 31.823 -0.175 0.000 1.123 91 V HN 0.817 nan 8.190 nan 0.000 0.454 92 S N 0.200 115.896 115.700 -0.006 0.000 2.522 92 S HA 0.172 4.640 4.470 -0.002 0.000 0.227 92 S C 0.233 174.876 174.600 0.071 0.000 0.986 92 S CA 0.666 58.881 58.200 0.026 0.000 0.929 92 S CB -0.424 62.784 63.200 0.013 0.000 0.769 92 S HN 0.922 nan 8.310 nan 0.000 0.529 93 L N 1.769 123.065 121.223 0.122 0.000 2.385 93 L HA 0.618 4.957 4.340 -0.002 0.000 0.273 93 L C -0.787 176.354 176.870 0.453 0.000 0.990 93 L CA -0.695 54.295 54.840 0.250 0.000 0.821 93 L CB 2.141 44.353 42.059 0.255 0.000 1.279 93 L HN 0.165 nan 8.230 nan 0.000 0.412 94 Q N 3.648 123.621 119.800 0.288 0.000 2.288 94 Q HA 0.218 4.557 4.340 -0.002 0.000 0.258 94 Q C -0.369 175.616 176.000 -0.025 0.000 0.957 94 Q CA 0.595 56.494 55.803 0.159 0.000 0.919 94 Q CB 0.509 29.283 28.738 0.060 0.000 1.185 94 Q HN 0.696 nan 8.270 nan 0.000 0.408 95 N N 5.944 124.362 118.700 -0.469 0.000 2.405 95 N HA 0.092 4.830 4.740 -0.002 0.000 0.260 95 N C -1.697 173.515 175.510 -0.498 0.000 1.152 95 N CA -1.444 50.938 53.050 -1.113 0.000 0.948 95 N CB 0.788 38.089 38.487 -1.977 0.000 1.111 95 N HN 0.542 nan 8.380 nan 0.000 0.485 96 P HA -0.116 nan 4.420 nan 0.000 0.230 96 P C -0.136 176.944 177.300 -0.368 0.000 1.158 96 P CA 1.078 63.989 63.100 -0.315 0.000 0.769 96 P CB -0.022 31.471 31.700 -0.346 0.000 0.807 97 Y N -0.440 119.707 120.300 -0.255 0.000 2.468 97 Y HA 0.139 4.688 4.550 -0.002 0.000 0.268 97 Y C 0.965 176.762 175.900 -0.171 0.000 1.177 97 Y CA -0.108 57.886 58.100 -0.177 0.000 1.265 97 Y CB -0.737 37.631 38.460 -0.154 0.000 1.103 97 Y HN -0.215 nan 8.280 nan 0.000 0.522 98 T N 5.047 119.545 114.554 -0.093 0.000 2.831 98 T HA 0.032 4.380 4.350 -0.002 0.000 0.291 98 T C -2.081 172.633 174.700 0.024 0.000 0.981 98 T CA -0.815 61.243 62.100 -0.070 0.000 1.174 98 T CB 0.331 69.158 68.868 -0.069 0.000 0.929 98 T HN 0.106 nan 8.240 nan 0.000 0.532 99 P HA 0.281 nan 4.420 nan 0.000 0.281 99 P C -0.346 177.056 177.300 0.171 0.000 1.264 99 P CA -0.892 62.260 63.100 0.087 0.000 0.824 99 P CB 0.727 32.458 31.700 0.052 0.000 1.092 100 K N 1.560 122.001 120.400 0.067 0.000 2.477 100 K HA -0.026 4.292 4.320 -0.002 0.000 0.275 100 K C 0.051 176.705 176.600 0.090 0.000 1.054 100 K CA 1.188 57.483 56.287 0.013 0.000 1.135 100 K CB -0.895 31.586 32.500 -0.032 0.000 0.854 100 K HN 0.608 nan 8.250 nan 0.000 0.484 101 Y N -1.645 118.591 120.300 -0.107 0.000 2.655 101 Y HA 0.604 5.153 4.550 -0.003 0.000 0.336 101 Y C -0.506 175.278 175.900 -0.193 0.000 1.154 101 Y CA -1.187 56.836 58.100 -0.129 0.000 1.055 101 Y CB 1.388 39.847 38.460 -0.000 0.000 1.295 101 Y HN 0.506 nan 8.280 nan 0.000 0.465 102 T N -1.126 113.417 114.554 -0.019 0.000 2.864 102 T HA 0.681 5.030 4.350 -0.002 0.000 0.299 102 T C -1.542 173.188 174.700 0.050 0.000 1.166 102 T CA -0.714 61.302 62.100 -0.141 0.000 1.007 102 T CB 1.611 70.428 68.868 -0.085 0.000 1.219 102 T HN 0.456 nan 8.240 nan 0.000 0.506 103 F N 0.666 120.703 119.950 0.145 0.000 2.404 103 F HA 0.820 5.346 4.527 -0.003 0.000 0.339 103 F C 1.031 176.894 175.800 0.105 0.000 1.105 103 F CA -0.437 57.638 58.000 0.124 0.000 1.087 103 F CB 1.517 40.577 39.000 0.099 0.000 1.143 103 F HN 1.142 nan 8.300 nan 0.000 0.491 104 G N 1.905 110.904 108.800 0.331 0.000 2.870 104 G HA2 0.385 4.344 3.960 -0.002 0.000 0.299 104 G HA3 0.385 4.344 3.960 -0.002 0.000 0.299 104 G C -1.635 173.384 174.900 0.198 0.000 1.324 104 G CA -0.885 44.339 45.100 0.208 0.000 0.808 104 G HN 0.488 nan 8.290 nan 0.000 0.535 105 N N -1.300 117.501 118.700 0.169 0.000 2.265 105 N HA 0.593 5.331 4.740 -0.002 0.000 0.300 105 N C -1.535 174.115 175.510 0.233 0.000 1.148 105 N CA -0.385 52.800 53.050 0.226 0.000 0.772 105 N CB 3.017 41.606 38.487 0.170 0.000 1.434 105 N HN 0.187 nan 8.380 nan 0.000 0.481 106 V N 2.713 122.826 119.914 0.333 0.000 2.448 106 V HA 0.283 4.402 4.120 -0.002 0.000 0.295 106 V C -0.258 176.012 176.094 0.293 0.000 1.025 106 V CA -0.750 61.670 62.300 0.201 0.000 0.859 106 V CB 1.574 33.410 31.823 0.021 0.000 0.988 106 V HN 0.504 nan 8.190 nan 0.000 0.431 107 K N 5.359 125.888 120.400 0.215 0.000 2.154 107 K HA 0.454 4.772 4.320 -0.002 0.000 0.264 107 K C -2.603 174.048 176.600 0.085 0.000 1.008 107 K CA -2.578 53.827 56.287 0.197 0.000 0.937 107 K CB 0.295 32.880 32.500 0.142 0.000 1.002 107 K HN 0.284 nan 8.250 nan 0.000 0.469 108 P HA -0.035 nan 4.420 nan 0.000 0.266 108 P C 0.843 178.131 177.300 -0.020 0.000 1.193 108 P CA 1.005 64.034 63.100 -0.118 0.000 0.770 108 P CB 0.362 31.915 31.700 -0.246 0.000 0.836 109 G N 1.340 110.137 108.800 -0.005 0.000 2.336 109 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.233 109 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.233 109 G C 0.028 174.961 174.900 0.055 0.000 1.053 109 G CA -0.213 44.904 45.100 0.028 0.000 0.625 109 G HN 0.580 nan 8.290 nan 0.000 0.511 110 E N 1.823 122.067 120.200 0.073 0.000 2.398 110 E HA 0.453 4.802 4.350 -0.002 0.000 0.263 110 E C 0.697 177.367 176.600 0.117 0.000 1.046 110 E CA 0.648 57.110 56.400 0.104 0.000 0.908 110 E CB 0.662 30.435 29.700 0.121 0.000 0.963 110 E HN 0.522 nan 8.360 nan 0.000 0.431 111 T N -0.302 114.307 114.554 0.092 0.000 2.940 111 T HA 0.725 5.073 4.350 -0.002 0.000 0.288 111 T C -0.440 174.274 174.700 0.022 0.000 1.033 111 T CA -0.858 61.199 62.100 -0.071 0.000 1.033 111 T CB 0.691 69.466 68.868 -0.154 0.000 1.079 111 T HN 0.483 nan 8.240 nan 0.000 0.496 112 F N -2.178 117.543 119.950 -0.382 0.000 2.877 112 F HA 0.716 5.241 4.527 -0.002 0.000 0.319 112 F C -0.911 174.603 175.800 -0.477 0.000 1.174 112 F CA -1.349 56.438 58.000 -0.355 0.000 0.903 112 F CB 0.786 39.649 39.000 -0.227 0.000 1.357 112 F HN 0.582 nan 8.300 nan 0.000 0.472 113 T N 1.598 115.939 114.554 -0.355 0.000 2.875 113 T HA 0.639 4.988 4.350 -0.002 0.000 0.284 113 T C -0.766 173.660 174.700 -0.456 0.000 0.995 113 T CA -0.588 61.189 62.100 -0.538 0.000 1.060 113 T CB 1.805 70.262 68.868 -0.685 0.000 0.967 113 T HN 0.546 nan 8.240 nan 0.000 0.476 114 V N 3.637 123.202 119.914 -0.582 0.000 2.513 114 V HA 0.411 4.529 4.120 -0.002 0.000 0.299 114 V C -0.182 175.678 176.094 -0.390 0.000 1.035 114 V CA -0.891 61.146 62.300 -0.438 0.000 0.889 114 V CB 1.782 33.135 31.823 -0.783 0.000 0.988 114 V HN 0.704 nan 8.190 nan 0.000 0.440 115 L N 4.787 126.021 121.223 0.019 0.000 2.272 115 L HA 0.622 4.961 4.340 -0.002 0.000 0.284 115 L C 0.515 177.446 176.870 0.101 0.000 1.045 115 L CA -0.410 54.489 54.840 0.099 0.000 0.842 115 L CB 0.960 43.175 42.059 0.260 0.000 1.224 115 L HN 0.817 nan 8.230 nan 0.000 0.430 116 A N 4.454 127.316 122.820 0.070 0.000 2.409 116 A HA 0.699 5.018 4.320 -0.002 0.000 0.262 116 A C -0.078 177.581 177.584 0.124 0.000 1.113 116 A CA -0.042 52.089 52.037 0.156 0.000 0.790 116 A CB 0.662 19.818 19.000 0.259 0.000 1.046 116 A HN 0.821 nan 8.150 nan 0.000 0.496 117 A N 2.027 124.842 122.820 -0.009 0.000 2.475 117 A HA 0.754 5.073 4.320 -0.002 0.000 0.301 117 A C -1.445 176.019 177.584 -0.200 0.000 1.059 117 A CA -0.436 51.613 52.037 0.020 0.000 0.710 117 A CB 1.000 20.035 19.000 0.059 0.000 1.288 117 A HN 0.799 nan 8.150 nan 0.000 0.408 118 Y N 1.361 121.735 120.300 0.123 0.000 2.373 118 Y HA 0.383 4.932 4.550 -0.003 0.000 0.336 118 Y C 0.677 176.631 175.900 0.089 0.000 0.979 118 Y CA -0.750 57.418 58.100 0.112 0.000 1.080 118 Y CB 1.728 40.252 38.460 0.107 0.000 1.190 118 Y HN 0.819 nan 8.280 nan 0.000 0.446 119 N N 2.424 121.233 118.700 0.181 0.000 2.735 119 N HA -0.222 4.517 4.740 -0.002 0.000 0.248 119 N C 1.028 176.598 175.510 0.100 0.000 1.083 119 N CA 1.209 54.336 53.050 0.129 0.000 0.703 119 N CB -0.990 37.576 38.487 0.131 0.000 1.005 119 N HN 1.249 nan 8.380 nan 0.000 0.550 120 G N -0.270 108.581 108.800 0.086 0.000 2.212 120 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.266 120 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.266 120 G C 0.157 175.109 174.900 0.086 0.000 0.978 120 G CA 0.799 45.944 45.100 0.076 0.000 0.632 120 G HN 0.569 nan 8.290 nan 0.000 0.537 121 R N 1.276 121.841 120.500 0.108 0.000 2.246 121 R HA 0.487 4.826 4.340 -0.002 0.000 0.332 121 R C -2.519 173.862 176.300 0.135 0.000 0.974 121 R CA -2.050 54.116 56.100 0.110 0.000 0.837 121 R CB 1.305 31.672 30.300 0.112 0.000 1.145 121 R HN 0.063 nan 8.270 nan 0.000 0.467 122 P HA -0.065 nan 4.420 nan 0.000 0.266 122 P C -0.440 176.948 177.300 0.146 0.000 1.195 122 P CA 0.133 63.308 63.100 0.124 0.000 0.768 122 P CB 0.962 32.718 31.700 0.093 0.000 0.838 123 Q N 1.252 121.164 119.800 0.186 0.000 2.548 123 Q HA 0.264 4.602 4.340 -0.002 0.000 0.230 123 Q C 0.496 176.587 176.000 0.151 0.000 0.899 123 Q CA 0.645 56.564 55.803 0.194 0.000 0.936 123 Q CB 0.690 29.614 28.738 0.311 0.000 1.114 123 Q HN 0.666 nan 8.270 nan 0.000 0.606 124 G N -0.163 108.732 108.800 0.159 0.000 2.523 124 G HA2 0.588 4.547 3.960 -0.002 0.000 0.291 124 G HA3 0.588 4.547 3.960 -0.002 0.000 0.291 124 G C -1.987 172.981 174.900 0.114 0.000 1.450 124 G CA -0.076 45.105 45.100 0.135 0.000 0.790 124 G HN 0.222 nan 8.290 nan 0.000 0.496 125 A N -0.505 122.366 122.820 0.084 0.000 2.380 125 A HA 1.032 5.351 4.320 -0.002 0.000 0.315 125 A C -0.948 176.658 177.584 0.037 0.000 1.101 125 A CA -0.775 51.239 52.037 -0.039 0.000 0.771 125 A CB 1.160 20.152 19.000 -0.014 0.000 1.287 125 A HN 1.947 nan 8.150 nan 0.000 0.436 126 F N -0.875 119.031 119.950 -0.073 0.000 2.654 126 F HA 0.528 5.053 4.527 -0.003 0.000 0.308 126 F C -0.440 175.276 175.800 -0.140 0.000 1.108 126 F CA -0.885 57.059 58.000 -0.093 0.000 0.957 126 F CB 1.119 40.035 39.000 -0.140 0.000 1.309 126 F HN 0.721 nan 8.300 nan 0.000 0.446 127 H N 2.208 121.292 119.070 0.024 0.000 2.683 127 H HA 0.622 5.176 4.556 -0.002 0.000 0.339 127 H C -0.939 174.317 175.328 -0.120 0.000 1.081 127 H CA 0.256 56.239 56.048 -0.108 0.000 1.432 127 H CB 1.607 31.329 29.762 -0.067 0.000 1.462 127 H HN 0.810 nan 8.280 nan 0.000 0.557 128 V N 2.154 121.698 119.914 -0.618 0.000 3.114 128 V HA 0.473 4.591 4.120 -0.002 0.000 0.308 128 V C -0.402 175.331 176.094 -0.602 0.000 1.168 128 V CA -0.943 61.069 62.300 -0.480 0.000 1.015 128 V CB 1.970 33.459 31.823 -0.556 0.000 1.050 128 V HN 0.746 nan 8.190 nan 0.000 0.433 129 T N 4.024 118.401 114.554 -0.295 0.000 2.758 129 T HA 0.529 4.877 4.350 -0.002 0.000 0.285 129 T C -0.198 174.429 174.700 -0.121 0.000 0.981 129 T CA -0.192 61.807 62.100 -0.169 0.000 0.965 129 T CB 1.146 69.984 68.868 -0.050 0.000 0.927 129 T HN 0.940 nan 8.240 nan 0.000 0.448 130 M N 4.797 124.387 119.600 -0.016 0.000 2.269 130 M HA 0.149 4.628 4.480 -0.002 0.000 0.350 130 M C 0.136 176.411 176.300 -0.040 0.000 1.429 130 M CA 0.102 55.415 55.300 0.022 0.000 1.063 130 M CB 0.099 32.741 32.600 0.070 0.000 1.841 130 M HN 0.323 nan 8.290 nan 0.000 0.455 131 R N 3.027 123.501 120.500 -0.043 0.000 2.543 131 R HA 0.293 4.632 4.340 -0.002 0.000 0.268 131 R C 1.126 177.341 176.300 -0.141 0.000 1.067 131 R CA -0.365 55.703 56.100 -0.052 0.000 1.142 131 R CB -0.098 30.199 30.300 -0.005 0.000 1.110 131 R HN 0.825 nan 8.270 nan 0.000 0.549 132 S N 0.689 116.335 115.700 -0.090 0.000 2.400 132 S HA -0.146 4.323 4.470 -0.002 0.000 0.232 132 S C 1.573 176.154 174.600 -0.032 0.000 1.025 132 S CA 1.891 60.032 58.200 -0.099 0.000 0.993 132 S CB -0.116 63.170 63.200 0.145 0.000 0.808 132 S HN 0.723 nan 8.310 nan 0.000 0.478 133 S N -0.382 115.364 115.700 0.077 0.000 2.555 133 S HA 0.002 4.471 4.470 -0.002 0.000 0.230 133 S C 0.459 175.314 174.600 0.426 0.000 0.978 133 S CA 0.250 58.586 58.200 0.226 0.000 0.934 133 S CB -0.761 62.551 63.200 0.186 0.000 0.766 133 S HN 0.586 nan 8.310 nan 0.000 0.533 134 Y N 1.612 122.074 120.300 0.270 0.000 4.032 134 Y HA -0.269 4.280 4.550 -0.002 0.000 0.230 134 Y C 0.702 176.812 175.900 0.351 0.000 1.202 134 Y CA 0.625 58.924 58.100 0.332 0.000 1.878 134 Y CB -2.291 36.427 38.460 0.430 0.000 1.586 134 Y HN 0.693 nan 8.280 nan 0.000 0.673 135 T N -1.453 113.277 114.554 0.293 0.000 2.907 135 T HA 0.884 5.233 4.350 -0.002 0.000 0.290 135 T C -0.164 174.611 174.700 0.126 0.000 1.066 135 T CA -0.365 61.853 62.100 0.197 0.000 1.012 135 T CB 2.673 71.593 68.868 0.085 0.000 1.184 135 T HN 0.486 nan 8.240 nan 0.000 0.522 136 I N -1.824 118.832 120.570 0.143 0.000 2.892 136 I HA 0.796 4.964 4.170 -0.002 0.000 0.306 136 I C -1.038 175.158 176.117 0.132 0.000 1.078 136 I CA -1.555 59.783 61.300 0.063 0.000 1.032 136 I CB 2.084 40.052 38.000 -0.053 0.000 1.229 136 I HN 0.394 nan 8.210 nan 0.000 0.435 137 K N 2.988 123.419 120.400 0.051 0.000 2.296 137 K HA 0.586 4.904 4.320 -0.002 0.000 0.257 137 K C 0.019 176.618 176.600 -0.002 0.000 1.088 137 K CA -0.054 56.266 56.287 0.055 0.000 0.980 137 K CB 1.157 33.636 32.500 -0.034 0.000 1.430 137 K HN 0.846 nan 8.250 nan 0.000 0.441 138 G N -0.469 108.408 108.800 0.129 0.000 2.990 138 G HA2 0.422 4.381 3.960 -0.002 0.000 0.208 138 G HA3 0.422 4.381 3.960 -0.002 0.000 0.208 138 G C -0.992 173.500 174.900 -0.680 0.000 1.334 138 G CA -0.576 44.224 45.100 -0.500 0.000 1.024 138 G HN 0.298 nan 8.290 nan 0.000 0.574 139 S N -0.512 114.434 115.700 -1.257 0.000 2.461 139 S HA 0.624 5.093 4.470 -0.002 0.000 0.216 139 S C -1.857 172.309 174.600 -0.723 0.000 1.201 139 S CA -0.615 57.134 58.200 -0.752 0.000 1.171 139 S CB -0.347 62.425 63.200 -0.713 0.000 1.169 139 S HN 0.319 nan 8.310 nan 0.000 0.456 140 F N 3.816 123.677 119.950 -0.149 0.000 2.557 140 F HA 0.568 5.093 4.527 -0.002 0.000 0.316 140 F C 0.036 175.934 175.800 0.164 0.000 1.141 140 F CA -0.738 57.247 58.000 -0.026 0.000 0.922 140 F CB 1.377 40.178 39.000 -0.333 0.000 1.194 140 F HN 0.292 nan 8.300 nan 0.000 0.443 141 L N 0.615 122.156 121.223 0.530 0.000 2.635 141 L HA 0.494 4.833 4.340 -0.002 0.000 0.250 141 L C 0.027 177.175 176.870 0.464 0.000 1.117 141 L CA -1.037 54.050 54.840 0.411 0.000 0.834 141 L CB 0.783 42.997 42.059 0.259 0.000 1.544 141 L HN 0.564 nan 8.230 nan 0.000 0.511 142 C N 1.487 120.984 119.300 0.328 0.000 2.538 142 C HA 0.260 4.718 4.460 -0.002 0.000 0.408 142 C C 1.364 176.590 174.990 0.393 0.000 1.421 142 C CA 1.186 60.376 59.018 0.287 0.000 1.642 142 C CB -1.056 26.799 27.740 0.191 0.000 2.553 142 C HN 1.041 nan 8.230 nan 0.000 0.604 143 G N 3.067 112.041 108.800 0.291 0.000 2.157 143 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.248 143 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.248 143 G C 0.871 175.833 174.900 0.104 0.000 0.979 143 G CA 0.736 45.991 45.100 0.259 0.000 0.650 143 G HN 1.229 nan 8.290 nan 0.000 0.529 144 S N -1.392 114.319 115.700 0.019 0.000 2.558 144 S HA 0.280 4.749 4.470 -0.002 0.000 0.217 144 S C 1.296 175.883 174.600 -0.022 0.000 0.975 144 S CA 0.586 58.636 58.200 -0.250 0.000 0.912 144 S CB -0.078 63.081 63.200 -0.068 0.000 0.776 144 S HN 0.756 nan 8.310 nan 0.000 0.526 145 C N 2.088 121.422 119.300 0.057 0.000 2.676 145 C HA 0.607 5.066 4.460 -0.002 0.000 0.416 145 C C 1.964 176.932 174.990 -0.036 0.000 1.299 145 C CA 0.608 59.633 59.018 0.013 0.000 2.048 145 C CB -0.304 27.479 27.740 0.071 0.000 2.713 145 C HN 0.898 nan 8.230 nan 0.000 0.624 146 G N 2.511 111.261 108.800 -0.085 0.000 2.241 146 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.244 146 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.244 146 G C 0.343 175.261 174.900 0.031 0.000 0.998 146 G CA 0.259 45.323 45.100 -0.060 0.000 0.621 146 G HN 0.800 nan 8.290 nan 0.000 0.519 147 S N 0.144 115.887 115.700 0.072 0.000 2.561 147 S HA 0.374 4.842 4.470 -0.002 0.000 0.294 147 S C 0.646 175.410 174.600 0.273 0.000 1.294 147 S CA 0.466 58.769 58.200 0.171 0.000 1.055 147 S CB 1.437 64.783 63.200 0.243 0.000 0.819 147 S HN 1.695 nan 8.310 nan 0.000 0.503 148 V N 0.643 120.765 119.914 0.346 0.000 2.513 148 V HA 0.961 5.079 4.120 -0.002 0.000 0.299 148 V C 0.322 176.761 176.094 0.575 0.000 1.035 148 V CA -0.740 61.856 62.300 0.493 0.000 0.889 148 V CB 1.430 33.554 31.823 0.502 0.000 0.988 148 V HN 0.826 nan 8.190 nan 0.000 0.440 149 G N 4.063 113.263 108.800 0.668 0.000 2.379 149 G HA2 0.744 4.703 3.960 -0.002 0.000 0.327 149 G HA3 0.744 4.703 3.960 -0.002 0.000 0.327 149 G C -1.235 173.940 174.900 0.459 0.000 1.145 149 G CA -0.588 44.859 45.100 0.580 0.000 0.905 149 G HN 1.497 nan 8.290 nan 0.000 0.466 150 Y N -0.700 119.756 120.300 0.260 0.000 2.655 150 Y HA 0.758 5.306 4.550 -0.002 0.000 0.336 150 Y C -1.136 174.787 175.900 0.039 0.000 1.154 150 Y CA -1.689 56.432 58.100 0.035 0.000 1.055 150 Y CB 1.349 39.698 38.460 -0.185 0.000 1.295 150 Y HN 0.456 nan 8.280 nan 0.000 0.465 151 V N 2.551 122.532 119.914 0.111 0.000 2.656 151 V HA 0.430 4.549 4.120 -0.002 0.000 0.307 151 V C -0.426 175.737 176.094 0.115 0.000 1.051 151 V CA -0.708 61.639 62.300 0.078 0.000 0.893 151 V CB 1.357 33.212 31.823 0.054 0.000 0.999 151 V HN 0.722 nan 8.190 nan 0.000 0.426 152 L N 2.784 124.081 121.223 0.124 0.000 2.490 152 L HA 0.679 5.017 4.340 -0.002 0.000 0.245 152 L C 0.827 177.719 176.870 0.038 0.000 1.185 152 L CA 0.750 55.635 54.840 0.074 0.000 0.813 152 L CB 1.263 43.379 42.059 0.096 0.000 1.233 152 L HN 0.849 nan 8.230 nan 0.000 0.489 153 T N 0.589 115.156 114.554 0.021 0.000 4.617 153 T HA 0.372 4.720 4.350 -0.002 0.000 0.204 153 T C 0.461 175.166 174.700 0.007 0.000 0.898 153 T CA 0.075 62.182 62.100 0.013 0.000 1.387 153 T CB -0.087 68.780 68.868 -0.000 0.000 0.765 153 T HN 1.021 nan 8.240 nan 0.000 0.563 154 G N 3.388 112.198 108.800 0.016 0.000 2.952 154 G HA2 -0.451 3.507 3.960 -0.002 0.000 0.346 154 G HA3 -0.451 3.507 3.960 -0.002 0.000 0.346 154 G C 1.015 175.917 174.900 0.003 0.000 1.191 154 G CA 1.481 46.588 45.100 0.013 0.000 0.961 154 G HN 0.665 nan 8.290 nan 0.000 0.588 155 D N 0.739 121.135 120.400 -0.006 0.000 2.249 155 D HA 0.201 4.840 4.640 -0.002 0.000 0.205 155 D C 1.418 177.702 176.300 -0.027 0.000 0.962 155 D CA 1.364 55.356 54.000 -0.014 0.000 0.860 155 D CB -0.280 40.511 40.800 -0.014 0.000 0.955 155 D HN 0.633 nan 8.370 nan 0.000 0.505 156 S N -0.068 115.612 115.700 -0.032 0.000 2.541 156 S HA 0.477 4.946 4.470 -0.002 0.000 0.283 156 S C -0.606 173.949 174.600 -0.075 0.000 1.196 156 S CA -0.725 57.447 58.200 -0.047 0.000 1.062 156 S CB 1.296 64.468 63.200 -0.047 0.000 1.009 156 S HN -0.000 nan 8.310 nan 0.000 0.502 157 V N 5.567 125.405 119.914 -0.127 0.000 2.394 157 V HA 0.451 4.569 4.120 -0.002 0.000 0.282 157 V C 0.109 176.029 176.094 -0.290 0.000 1.031 157 V CA -0.730 61.394 62.300 -0.294 0.000 0.881 157 V CB 1.287 32.728 31.823 -0.636 0.000 0.982 157 V HN 0.861 nan 8.190 nan 0.000 0.451 158 K N 4.630 124.906 120.400 -0.208 0.000 2.263 158 K HA 0.513 4.832 4.320 -0.002 0.000 0.272 158 K C -1.322 175.221 176.600 -0.095 0.000 1.033 158 K CA -0.440 55.796 56.287 -0.086 0.000 0.884 158 K CB 0.637 33.142 32.500 0.009 0.000 1.107 158 K HN 0.421 nan 8.250 nan 0.000 0.460 159 F N 3.939 123.959 119.950 0.117 0.000 2.404 159 F HA 0.157 4.683 4.527 -0.002 0.000 0.345 159 F C 1.092 177.031 175.800 0.232 0.000 1.110 159 F CA -0.342 57.707 58.000 0.082 0.000 1.130 159 F CB 1.694 40.496 39.000 -0.330 0.000 1.129 159 F HN 0.405 nan 8.300 nan 0.000 0.500 160 V N 0.564 120.756 119.914 0.462 0.000 3.380 160 V HA 0.377 4.496 4.120 -0.002 0.000 0.277 160 V C -0.923 175.362 176.094 0.318 0.000 1.590 160 V CA -0.371 62.097 62.300 0.280 0.000 1.019 160 V CB -0.361 31.407 31.823 -0.092 0.000 0.828 160 V HN 0.647 nan 8.190 nan 0.000 0.427 161 Y N 0.570 121.008 120.300 0.230 0.000 2.519 161 Y HA 0.741 5.290 4.550 -0.002 0.000 0.336 161 Y C -1.205 174.723 175.900 0.047 0.000 1.089 161 Y CA -1.038 57.109 58.100 0.080 0.000 1.025 161 Y CB 2.189 40.640 38.460 -0.016 0.000 1.318 161 Y HN 0.175 nan 8.280 nan 0.000 0.452 162 M N 6.168 125.288 119.600 -0.800 0.000 2.197 162 M HA 0.308 4.787 4.480 -0.002 0.000 0.301 162 M C -1.880 173.837 176.300 -0.972 0.000 0.987 162 M CA -0.775 54.109 55.300 -0.694 0.000 0.921 162 M CB 0.977 33.069 32.600 -0.846 0.000 1.569 162 M HN 0.991 nan 8.290 nan 0.000 0.431 163 H N 3.902 122.621 119.070 -0.585 0.000 2.848 163 H HA 0.221 4.776 4.556 -0.002 0.000 0.317 163 H C -0.027 175.091 175.328 -0.350 0.000 1.046 163 H CA 1.102 56.862 56.048 -0.480 0.000 1.470 163 H CB 0.881 30.365 29.762 -0.464 0.000 1.483 163 H HN 0.750 nan 8.280 nan 0.000 0.548 164 Q N 3.391 122.577 119.800 -1.024 0.000 2.459 164 Q HA 0.158 4.497 4.340 -0.002 0.000 0.260 164 Q C -0.722 175.032 176.000 -0.410 0.000 0.828 164 Q CA -0.129 55.376 55.803 -0.496 0.000 0.987 164 Q CB 1.235 29.849 28.738 -0.206 0.000 1.216 164 Q HN 0.445 nan 8.270 nan 0.000 0.558 165 L N 1.013 122.005 121.223 -0.386 0.000 2.455 165 L HA 0.379 4.717 4.340 -0.002 0.000 0.264 165 L C -1.472 175.496 176.870 0.163 0.000 0.968 165 L CA -0.287 54.542 54.840 -0.017 0.000 0.827 165 L CB 2.363 44.517 42.059 0.159 0.000 1.317 165 L HN -0.066 nan 8.230 nan 0.000 0.407 166 E N 3.899 124.199 120.200 0.168 0.000 2.113 166 E HA 0.199 4.547 4.350 -0.002 0.000 0.273 166 E C -0.099 176.512 176.600 0.018 0.000 0.924 166 E CA -0.656 55.850 56.400 0.178 0.000 0.764 166 E CB 1.176 31.022 29.700 0.243 0.000 1.104 166 E HN 0.659 nan 8.360 nan 0.000 0.406 167 L N 2.833 124.019 121.223 -0.062 0.000 2.109 167 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 167 L C 0.880 177.713 176.870 -0.062 0.000 1.086 167 L CA 1.232 56.018 54.840 -0.090 0.000 0.760 167 L CB -1.096 40.869 42.059 -0.156 0.000 0.910 167 L HN 0.658 nan 8.230 nan 0.000 0.437 168 S N -3.889 111.762 115.700 -0.081 0.000 2.611 168 S HA 0.178 4.647 4.470 -0.002 0.000 0.270 168 S C -0.440 174.106 174.600 -0.090 0.000 1.131 168 S CA -0.827 57.336 58.200 -0.062 0.000 0.826 168 S CB 0.413 63.581 63.200 -0.054 0.000 1.095 168 S HN 0.049 nan 8.310 nan 0.000 0.461 169 T N 1.688 116.210 114.554 -0.053 0.000 2.609 169 T HA 0.396 4.745 4.350 -0.002 0.000 0.257 169 T C 1.533 176.181 174.700 -0.087 0.000 1.032 169 T CA 0.983 63.056 62.100 -0.045 0.000 1.244 169 T CB -1.043 67.811 68.868 -0.024 0.000 1.003 169 T HN 2.302 nan 8.240 nan 0.000 0.507 170 G N 1.546 110.276 108.800 -0.115 0.000 2.143 170 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.248 170 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.248 170 G C 0.298 175.010 174.900 -0.314 0.000 0.991 170 G CA -0.143 44.880 45.100 -0.128 0.000 0.689 170 G HN 1.089 nan 8.290 nan 0.000 0.522 171 C N 2.357 121.335 119.300 -0.537 0.000 2.346 171 C HA 0.804 5.262 4.460 -0.002 0.000 0.326 171 C C -0.058 174.668 174.990 -0.441 0.000 1.224 171 C CA -0.943 57.843 59.018 -0.386 0.000 1.408 171 C CB 0.085 27.714 27.740 -0.185 0.000 2.089 171 C HN 0.440 nan 8.230 nan 0.000 0.456 172 H N 2.814 121.977 119.070 0.154 0.000 2.747 172 H HA 0.717 5.272 4.556 -0.003 0.000 0.371 172 H C -0.143 175.365 175.328 0.300 0.000 1.161 172 H CA -0.197 56.025 56.048 0.290 0.000 1.167 172 H CB 2.370 32.421 29.762 0.481 0.000 1.732 172 H HN 0.673 nan 8.280 nan 0.000 0.544 173 T N 0.109 114.964 114.554 0.503 0.000 2.762 173 T HA 0.637 4.985 4.350 -0.002 0.000 0.301 173 T C -0.563 174.385 174.700 0.412 0.000 1.299 173 T CA 0.081 62.489 62.100 0.514 0.000 1.005 173 T CB 2.083 71.120 68.868 0.282 0.000 1.377 173 T HN 0.926 nan 8.240 nan 0.000 0.504 174 G N 0.537 109.473 108.800 0.227 0.000 2.494 174 G HA2 0.586 4.544 3.960 -0.002 0.000 0.308 174 G HA3 0.586 4.544 3.960 -0.002 0.000 0.308 174 G C -0.778 173.755 174.900 -0.611 0.000 1.263 174 G CA 0.157 44.930 45.100 -0.544 0.000 0.840 174 G HN 1.101 nan 8.290 nan 0.000 0.479 175 T N -1.215 112.810 114.554 -0.882 0.000 2.942 175 T HA 0.662 5.011 4.350 -0.002 0.000 0.289 175 T C -0.249 174.086 174.700 -0.608 0.000 1.044 175 T CA -0.090 61.551 62.100 -0.765 0.000 1.023 175 T CB 1.976 70.325 68.868 -0.864 0.000 1.123 175 T HN 0.833 nan 8.240 nan 0.000 0.512 176 D N -0.316 119.721 120.400 -0.604 0.000 2.469 176 D HA 0.205 4.844 4.640 -0.002 0.000 0.278 176 D C -0.002 175.884 176.300 -0.689 0.000 1.231 176 D CA -1.193 52.517 54.000 -0.483 0.000 1.075 176 D CB 0.040 40.619 40.800 -0.369 0.000 1.121 176 D HN 0.446 nan 8.370 nan 0.000 0.571 177 F N -1.399 118.301 119.950 -0.418 0.000 2.692 177 F HA 0.137 4.662 4.527 -0.003 0.000 0.303 177 F C 2.024 177.508 175.800 -0.526 0.000 1.114 177 F CA 0.269 57.852 58.000 -0.695 0.000 1.361 177 F CB -0.047 38.104 39.000 -1.414 0.000 1.063 177 F HN 0.416 nan 8.300 nan 0.000 0.550 178 T N -3.858 110.561 114.554 -0.225 0.000 3.107 178 T HA 0.361 4.710 4.350 -0.002 0.000 0.249 178 T C 1.697 176.292 174.700 -0.175 0.000 1.096 178 T CA 0.546 62.565 62.100 -0.134 0.000 1.012 178 T CB 0.198 69.013 68.868 -0.089 0.000 0.977 178 T HN 0.358 nan 8.240 nan 0.000 0.527 179 G N 1.483 110.110 108.800 -0.288 0.000 2.131 179 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.223 179 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.223 179 G C -0.186 174.552 174.900 -0.271 0.000 0.990 179 G CA -0.117 44.808 45.100 -0.291 0.000 0.671 179 G HN 0.722 nan 8.290 nan 0.000 0.521 180 N N 0.136 118.659 118.700 -0.296 0.000 2.444 180 N HA 0.497 5.235 4.740 -0.002 0.000 0.262 180 N C 0.029 175.371 175.510 -0.280 0.000 0.974 180 N CA -0.521 52.394 53.050 -0.225 0.000 0.933 180 N CB 0.413 38.774 38.487 -0.209 0.000 1.137 180 N HN -0.001 nan 8.380 nan 0.000 0.498 181 F N 2.793 122.624 119.950 -0.199 0.000 2.602 181 F HA -0.004 4.521 4.527 -0.003 0.000 0.367 181 F C 0.677 176.392 175.800 -0.143 0.000 1.126 181 F CA 0.452 58.387 58.000 -0.108 0.000 1.321 181 F CB 0.335 39.336 39.000 0.002 0.000 1.094 181 F HN 0.421 nan 8.300 nan 0.000 0.594 182 Y N 1.863 122.283 120.300 0.201 0.000 2.336 182 Y HA 0.400 4.948 4.550 -0.002 0.000 0.331 182 Y C 1.038 176.996 175.900 0.097 0.000 1.211 182 Y CA 0.512 58.671 58.100 0.098 0.000 1.346 182 Y CB 0.395 39.048 38.460 0.320 0.000 1.271 182 Y HN 0.873 nan 8.280 nan 0.000 0.538 183 G N 2.932 111.570 108.800 -0.270 0.000 2.598 183 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.269 183 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.269 183 G C -2.009 172.681 174.900 -0.351 0.000 1.289 183 G CA -0.159 44.748 45.100 -0.322 0.000 0.926 183 G HN 0.600 nan 8.290 nan 0.000 0.567 184 P HA 0.249 nan 4.420 nan 0.000 0.268 184 P C 0.039 177.072 177.300 -0.444 0.000 1.329 184 P CA 0.048 62.877 63.100 -0.452 0.000 0.899 184 P CB 0.056 31.524 31.700 -0.388 0.000 1.378 185 Y N 2.138 122.402 120.300 -0.059 0.000 2.258 185 Y HA 0.337 4.886 4.550 -0.003 0.000 0.345 185 Y C 1.754 177.270 175.900 -0.641 0.000 1.303 185 Y CA -0.144 57.804 58.100 -0.255 0.000 1.537 185 Y CB 0.266 38.623 38.460 -0.172 0.000 1.383 185 Y HN -0.029 nan 8.280 nan 0.000 0.606 186 R N -0.761 119.305 120.500 -0.723 0.000 2.733 186 R HA 0.330 4.668 4.340 -0.002 0.000 0.272 186 R C -1.934 173.934 176.300 -0.719 0.000 1.029 186 R CA -1.002 54.555 56.100 -0.906 0.000 0.888 186 R CB 1.016 31.130 30.300 -0.311 0.000 1.251 186 R HN 0.563 nan 8.270 nan 0.000 0.464 187 D N 0.908 121.115 120.400 -0.323 0.000 2.688 187 D HA 0.395 5.033 4.640 -0.002 0.000 0.228 187 D C -0.654 175.701 176.300 0.092 0.000 1.116 187 D CA -0.332 53.681 54.000 0.023 0.000 1.023 187 D CB 0.660 41.635 40.800 0.292 0.000 1.100 187 D HN 0.713 nan 8.370 nan 0.000 0.487 188 A N 1.183 123.995 122.820 -0.013 0.000 2.515 188 A HA 0.452 4.770 4.320 -0.002 0.000 0.298 188 A C -0.360 177.206 177.584 -0.029 0.000 1.059 188 A CA -0.925 51.113 52.037 0.002 0.000 0.698 188 A CB 1.418 20.417 19.000 -0.002 0.000 1.289 188 A HN 0.209 nan 8.150 nan 0.000 0.404 189 Q N 1.327 121.109 119.800 -0.030 0.000 3.006 189 Q HA 0.396 4.734 4.340 -0.002 0.000 0.260 189 Q C -0.092 175.895 176.000 -0.023 0.000 1.356 189 Q CA -0.246 55.539 55.803 -0.030 0.000 1.070 189 Q CB 0.114 28.833 28.738 -0.032 0.000 1.507 189 Q HN 0.748 nan 8.270 nan 0.000 0.568 190 V N -3.033 116.869 119.914 -0.020 0.000 3.156 190 V HA 0.536 4.654 4.120 -0.002 0.000 0.311 190 V C 0.115 176.205 176.094 -0.008 0.000 1.208 190 V CA -1.160 61.132 62.300 -0.014 0.000 1.063 190 V CB 1.514 33.328 31.823 -0.015 0.000 1.098 190 V HN 0.035 nan 8.190 nan 0.000 0.452 191 V N 2.065 121.978 119.914 -0.002 0.000 2.458 191 V HA 0.211 4.329 4.120 -0.002 0.000 0.287 191 V C 0.154 176.259 176.094 0.018 0.000 1.009 191 V CA 0.644 62.947 62.300 0.006 0.000 1.091 191 V CB -0.157 31.670 31.823 0.006 0.000 0.960 191 V HN 0.940 nan 8.190 nan 0.000 0.476 192 Q N 5.185 125.005 119.800 0.034 0.000 2.397 192 Q HA 0.445 4.783 4.340 -0.002 0.000 0.260 192 Q C -0.920 175.142 176.000 0.104 0.000 1.002 192 Q CA -0.508 55.345 55.803 0.083 0.000 0.716 192 Q CB 1.861 30.667 28.738 0.113 0.000 1.258 192 Q HN 0.717 nan 8.270 nan 0.000 0.477 193 L N 0.768 122.052 121.223 0.101 0.000 2.313 193 L HA 0.570 4.909 4.340 -0.002 0.000 0.282 193 L C -2.304 174.670 176.870 0.173 0.000 1.092 193 L CA -2.167 52.730 54.840 0.094 0.000 0.831 193 L CB -0.644 41.448 42.059 0.056 0.000 1.159 193 L HN 0.236 nan 8.230 nan 0.000 0.442 194 P HA 0.177 nan 4.420 nan 0.000 0.271 194 P C 0.019 177.446 177.300 0.212 0.000 1.220 194 P CA -0.465 62.804 63.100 0.281 0.000 0.768 194 P CB 0.929 32.716 31.700 0.145 0.000 0.848 195 V N 3.107 123.174 119.914 0.254 0.000 2.902 195 V HA -0.175 3.943 4.120 -0.002 0.000 0.297 195 V C 1.258 177.435 176.094 0.138 0.000 1.230 195 V CA 0.490 62.895 62.300 0.175 0.000 1.344 195 V CB -0.443 31.507 31.823 0.212 0.000 0.889 195 V HN 0.565 nan 8.190 nan 0.000 0.515 196 K N 2.117 122.570 120.400 0.088 0.000 2.414 196 K HA 0.078 4.396 4.320 -0.002 0.000 0.272 196 K C -0.329 176.271 176.600 -0.001 0.000 0.993 196 K CA -0.100 56.181 56.287 -0.011 0.000 0.964 196 K CB 0.328 32.776 32.500 -0.087 0.000 0.925 196 K HN 0.817 nan 8.250 nan 0.000 0.487 197 D N 2.022 122.330 120.400 -0.152 0.000 2.391 197 D HA 0.226 4.865 4.640 -0.002 0.000 0.245 197 D C -1.443 174.687 176.300 -0.282 0.000 1.069 197 D CA -0.313 53.636 54.000 -0.085 0.000 0.831 197 D CB 0.553 41.324 40.800 -0.049 0.000 1.204 197 D HN 0.280 nan 8.370 nan 0.000 0.503 198 Y N 1.228 121.476 120.300 -0.087 0.000 2.376 198 Y HA 0.381 4.929 4.550 -0.003 0.000 0.325 198 Y C 0.625 176.418 175.900 -0.179 0.000 1.199 198 Y CA -1.113 56.905 58.100 -0.137 0.000 1.206 198 Y CB 1.304 39.711 38.460 -0.090 0.000 1.229 198 Y HN 0.049 nan 8.280 nan 0.000 0.480 199 V N 3.304 123.095 119.914 -0.206 0.000 2.585 199 V HA -0.035 4.083 4.120 -0.002 0.000 0.296 199 V C -0.100 175.969 176.094 -0.042 0.000 1.035 199 V CA -0.588 61.556 62.300 -0.260 0.000 1.084 199 V CB 0.330 31.716 31.823 -0.728 0.000 0.953 199 V HN 0.603 nan 8.190 nan 0.000 0.483 200 Q N 3.606 123.410 119.800 0.007 0.000 2.323 200 Q HA 0.206 4.544 4.340 -0.002 0.000 0.257 200 Q C 1.100 177.166 176.000 0.111 0.000 1.022 200 Q CA 0.054 55.895 55.803 0.064 0.000 0.919 200 Q CB 1.040 29.801 28.738 0.037 0.000 1.220 200 Q HN 0.827 nan 8.270 nan 0.000 0.427 201 T N 1.265 115.921 114.554 0.171 0.000 2.732 201 T HA -0.099 4.249 4.350 -0.002 0.000 0.261 201 T C 1.877 176.629 174.700 0.087 0.000 1.040 201 T CA 1.664 63.886 62.100 0.204 0.000 1.145 201 T CB -0.037 68.998 68.868 0.278 0.000 0.866 201 T HN 0.579 nan 8.240 nan 0.000 0.427 202 V N 1.774 121.731 119.914 0.072 0.000 2.453 202 V HA -0.206 3.912 4.120 -0.002 0.000 0.252 202 V C 1.982 178.136 176.094 0.099 0.000 1.068 202 V CA 1.789 64.127 62.300 0.063 0.000 1.070 202 V CB -0.947 30.914 31.823 0.064 0.000 0.664 202 V HN 0.285 nan 8.190 nan 0.000 0.461 203 N N 1.023 119.786 118.700 0.105 0.000 2.142 203 N HA -0.060 4.678 4.740 -0.002 0.000 0.186 203 N C 1.785 177.403 175.510 0.181 0.000 1.023 203 N CA 1.680 54.806 53.050 0.127 0.000 0.852 203 N CB -0.814 37.727 38.487 0.089 0.000 0.998 203 N HN 0.490 nan 8.380 nan 0.000 0.424 204 V N 1.763 121.779 119.914 0.169 0.000 2.332 204 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 204 V C 2.209 178.458 176.094 0.259 0.000 1.055 204 V CA 1.185 63.655 62.300 0.283 0.000 1.038 204 V CB -0.486 31.459 31.823 0.204 0.000 0.651 204 V HN 0.249 nan 8.190 nan 0.000 0.450 205 I N 0.539 121.166 120.570 0.095 0.000 2.127 205 I HA -0.278 3.890 4.170 -0.002 0.000 0.241 205 I C 2.756 178.893 176.117 0.033 0.000 1.075 205 I CA 1.660 62.935 61.300 -0.041 0.000 1.334 205 I CB -0.743 37.226 38.000 -0.052 0.000 1.040 205 I HN 0.309 nan 8.210 nan 0.000 0.405 206 A N 0.230 123.180 122.820 0.218 0.000 1.917 206 A HA -0.295 4.023 4.320 -0.002 0.000 0.219 206 A C 2.115 179.873 177.584 0.290 0.000 1.182 206 A CA 2.058 54.288 52.037 0.321 0.000 0.633 206 A CB -1.295 17.860 19.000 0.259 0.000 0.819 206 A HN 0.720 nan 8.150 nan 0.000 0.448 207 W N 0.163 121.506 121.300 0.073 0.000 2.388 207 W HA -0.072 4.587 4.660 -0.002 0.000 0.294 207 W C 1.457 177.982 176.519 0.010 0.000 1.212 207 W CA 1.288 58.666 57.345 0.055 0.000 1.271 207 W CB -0.274 29.220 29.460 0.057 0.000 1.126 207 W HN 0.216 nan 8.180 nan 0.000 0.535 208 L N 0.121 121.214 121.223 -0.216 0.000 2.042 208 L HA -0.238 4.100 4.340 -0.002 0.000 0.210 208 L C 2.257 178.972 176.870 -0.259 0.000 1.076 208 L CA 1.710 56.252 54.840 -0.495 0.000 0.749 208 L CB -2.013 39.740 42.059 -0.508 0.000 0.893 208 L HN 0.055 nan 8.230 nan 0.000 0.432 209 Y N -0.341 119.926 120.300 -0.053 0.000 2.224 209 Y HA -0.190 4.358 4.550 -0.003 0.000 0.289 209 Y C 2.486 178.368 175.900 -0.030 0.000 1.146 209 Y CA 1.002 59.093 58.100 -0.014 0.000 1.182 209 Y CB -1.016 37.459 38.460 0.025 0.000 0.983 209 Y HN 0.166 nan 8.280 nan 0.000 0.524 210 A N -0.091 122.798 122.820 0.116 0.000 1.902 210 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 210 A C 2.495 180.063 177.584 -0.027 0.000 1.181 210 A CA 1.913 53.977 52.037 0.045 0.000 0.623 210 A CB -1.221 17.811 19.000 0.052 0.000 0.818 210 A HN 0.390 nan 8.150 nan 0.000 0.443 211 A N -0.144 122.591 122.820 -0.141 0.000 1.877 211 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 211 A C 2.115 179.675 177.584 -0.040 0.000 1.186 211 A CA 1.570 53.524 52.037 -0.139 0.000 0.620 211 A CB -0.614 18.220 19.000 -0.276 0.000 0.822 211 A HN 0.481 nan 8.150 nan 0.000 0.443 212 I N -0.737 119.832 120.570 -0.002 0.000 2.226 212 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 212 I C 2.193 178.306 176.117 -0.006 0.000 1.100 212 I CA 0.679 61.965 61.300 -0.023 0.000 1.374 212 I CB -0.215 37.801 38.000 0.027 0.000 1.057 212 I HN 0.205 nan 8.210 nan 0.000 0.413 213 L N 0.477 121.715 121.223 0.025 0.000 2.131 213 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 213 L C 1.638 178.506 176.870 -0.004 0.000 1.092 213 L CA 1.830 56.677 54.840 0.012 0.000 0.759 213 L CB -1.303 40.767 42.059 0.019 0.000 0.903 213 L HN 0.265 nan 8.230 nan 0.000 0.435 214 N N -0.283 118.414 118.700 -0.006 0.000 2.383 214 N HA -0.047 4.692 4.740 -0.002 0.000 0.192 214 N C 0.040 175.546 175.510 -0.007 0.000 1.141 214 N CA 0.150 53.199 53.050 -0.003 0.000 0.851 214 N CB -0.089 38.400 38.487 0.004 0.000 0.976 214 N HN 0.275 nan 8.380 nan 0.000 0.465 215 N N -0.239 118.448 118.700 -0.022 0.000 2.814 215 N HA -0.199 4.539 4.740 -0.002 0.000 0.247 215 N C -1.736 173.755 175.510 -0.033 0.000 1.089 215 N CA 0.306 53.337 53.050 -0.032 0.000 0.682 215 N CB -1.604 36.872 38.487 -0.018 0.000 0.970 215 N HN 0.279 nan 8.380 nan 0.000 0.554 216 C N 0.956 120.219 119.300 -0.061 0.000 2.654 216 C HA 0.861 5.320 4.460 -0.002 0.000 0.315 216 C C 0.677 175.484 174.990 -0.306 0.000 1.054 216 C CA 0.315 59.298 59.018 -0.059 0.000 1.419 216 C CB 0.076 27.835 27.740 0.031 0.000 1.889 216 C HN 0.620 nan 8.230 nan 0.000 0.447 217 A N 5.478 127.990 122.820 -0.514 0.000 2.630 217 A HA 0.260 4.579 4.320 -0.002 0.000 0.287 217 A C 1.139 178.091 177.584 -1.054 0.000 1.040 217 A CA 0.006 51.437 52.037 -1.011 0.000 0.971 217 A CB -0.423 18.270 19.000 -0.511 0.000 1.241 217 A HN 1.139 nan 8.150 nan 0.000 0.558 218 W N 0.302 121.198 121.300 -0.673 0.000 2.387 218 W HA -0.185 4.473 4.660 -0.003 0.000 0.272 218 W C 0.905 177.211 176.519 -0.355 0.000 1.224 218 W CA 1.330 58.443 57.345 -0.387 0.000 1.210 218 W CB -1.171 28.177 29.460 -0.186 0.000 1.125 218 W HN 0.581 nan 8.180 nan 0.000 0.572 219 F N 0.807 120.333 119.950 -0.706 0.000 2.789 219 F HA 0.378 4.904 4.527 -0.001 0.000 0.300 219 F C 0.719 176.334 175.800 -0.308 0.000 1.132 219 F CA -0.722 56.903 58.000 -0.624 0.000 1.404 219 F CB -1.434 36.883 39.000 -1.139 0.000 1.114 219 F HN -0.365 nan 8.300 nan 0.000 0.584 220 V N 3.151 122.758 119.914 -0.513 0.000 2.439 220 V HA 0.135 4.254 4.120 -0.002 0.000 0.271 220 V C -0.011 176.009 176.094 -0.124 0.000 1.040 220 V CA -0.202 61.960 62.300 -0.230 0.000 1.002 220 V CB 0.280 31.937 31.823 -0.277 0.000 1.000 220 V HN 0.380 nan 8.190 nan 0.000 0.477 221 Q N 2.828 122.596 119.800 -0.054 0.000 2.572 221 Q HA 0.315 4.654 4.340 -0.002 0.000 0.284 221 Q C 0.769 176.752 176.000 -0.029 0.000 1.091 221 Q CA -0.610 55.176 55.803 -0.030 0.000 0.840 221 Q CB 1.347 30.085 28.738 0.000 0.000 1.433 221 Q HN 0.840 nan 8.270 nan 0.000 0.471 222 N N -0.446 118.243 118.700 -0.020 0.000 2.512 222 N HA -0.122 4.617 4.740 -0.002 0.000 0.183 222 N C -0.199 175.301 175.510 -0.018 0.000 1.073 222 N CA 0.652 53.691 53.050 -0.019 0.000 0.911 222 N CB -0.019 38.461 38.487 -0.013 0.000 0.964 222 N HN 0.424 nan 8.380 nan 0.000 0.447 223 D N 0.014 120.403 120.400 -0.018 0.000 2.383 223 D HA 0.364 5.002 4.640 -0.002 0.000 0.248 223 D C -0.362 175.920 176.300 -0.031 0.000 1.170 223 D CA -0.768 53.219 54.000 -0.022 0.000 0.977 223 D CB 1.182 41.970 40.800 -0.021 0.000 1.120 223 D HN -0.113 nan 8.370 nan 0.000 0.481 224 V N -0.948 118.946 119.914 -0.034 0.000 2.932 224 V HA 0.367 4.485 4.120 -0.002 0.000 0.307 224 V C -0.968 175.100 176.094 -0.043 0.000 1.147 224 V CA -0.956 61.320 62.300 -0.039 0.000 0.951 224 V CB 2.084 33.891 31.823 -0.027 0.000 1.031 224 V HN 1.021 nan 8.190 nan 0.000 0.426 225 C N 4.062 123.332 119.300 -0.051 0.000 2.482 225 C HA 0.813 5.271 4.460 -0.002 0.000 0.317 225 C C 0.585 175.566 174.990 -0.015 0.000 1.197 225 C CA -0.084 58.912 59.018 -0.036 0.000 1.432 225 C CB 0.949 28.660 27.740 -0.048 0.000 2.062 225 C HN 1.182 nan 8.230 nan 0.000 0.471 226 S N 3.431 119.137 115.700 0.010 0.000 2.624 226 S HA 0.300 4.769 4.470 -0.002 0.000 0.263 226 S C 1.292 175.928 174.600 0.060 0.000 1.287 226 S CA 0.604 58.815 58.200 0.019 0.000 0.990 226 S CB 1.157 64.370 63.200 0.022 0.000 0.950 226 S HN 1.183 nan 8.310 nan 0.000 0.561 227 T N -0.304 114.278 114.554 0.047 0.000 2.737 227 T HA -0.112 4.237 4.350 -0.002 0.000 0.265 227 T C 1.318 176.098 174.700 0.133 0.000 1.038 227 T CA 1.525 63.674 62.100 0.083 0.000 1.144 227 T CB -0.977 67.916 68.868 0.041 0.000 0.866 227 T HN 0.697 nan 8.240 nan 0.000 0.434 228 E N 1.932 122.183 120.200 0.086 0.000 2.049 228 E HA -0.121 4.228 4.350 -0.002 0.000 0.198 228 E C 2.122 178.776 176.600 0.089 0.000 1.007 228 E CA 1.662 58.107 56.400 0.076 0.000 0.809 228 E CB -0.771 28.959 29.700 0.049 0.000 0.749 228 E HN 0.501 nan 8.360 nan 0.000 0.450 229 D N -0.600 119.850 120.400 0.084 0.000 2.144 229 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 229 D C 1.627 177.994 176.300 0.112 0.000 0.984 229 D CA 0.646 54.693 54.000 0.077 0.000 0.834 229 D CB -0.316 40.511 40.800 0.045 0.000 0.955 229 D HN 0.124 nan 8.370 nan 0.000 0.465 230 F N 1.362 121.312 119.950 0.000 0.000 2.146 230 F HA -0.091 4.434 4.527 -0.002 0.000 0.298 230 F C 1.866 177.735 175.800 0.116 0.000 1.096 230 F CA 1.325 59.334 58.000 0.015 0.000 1.275 230 F CB -0.261 38.712 39.000 -0.045 0.000 1.008 230 F HN -0.075 nan 8.300 nan 0.000 0.480 231 N N -0.452 118.366 118.700 0.197 0.000 2.244 231 N HA -0.163 4.576 4.740 -0.002 0.000 0.183 231 N C 1.834 177.356 175.510 0.020 0.000 1.016 231 N CA 1.113 54.228 53.050 0.110 0.000 0.866 231 N CB -0.100 38.466 38.487 0.132 0.000 0.980 231 N HN 0.128 nan 8.380 nan 0.000 0.430 232 V N -0.051 119.886 119.914 0.038 0.000 2.332 232 V HA -0.231 3.887 4.120 -0.002 0.000 0.248 232 V C 1.704 177.803 176.094 0.009 0.000 1.055 232 V CA 1.578 63.895 62.300 0.027 0.000 1.038 232 V CB -0.450 31.404 31.823 0.052 0.000 0.651 232 V HN 0.543 nan 8.190 nan 0.000 0.450 233 W N 0.192 121.351 121.300 -0.235 0.000 2.576 233 W HA 0.159 4.818 4.660 -0.002 0.000 0.270 233 W C 2.279 178.569 176.519 -0.381 0.000 1.255 233 W CA 0.975 58.140 57.345 -0.299 0.000 1.314 233 W CB -0.140 29.098 29.460 -0.370 0.000 1.101 233 W HN 0.184 nan 8.180 nan 0.000 0.595 234 A N 0.871 123.498 122.820 -0.322 0.000 1.842 234 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 234 A C 2.046 179.503 177.584 -0.211 0.000 1.206 234 A CA 2.289 54.130 52.037 -0.327 0.000 0.630 234 A CB -1.210 17.702 19.000 -0.146 0.000 0.839 234 A HN 0.262 nan 8.150 nan 0.000 0.447 235 M N -0.680 118.847 119.600 -0.121 0.000 2.758 235 M HA -0.357 4.122 4.480 -0.002 0.000 0.262 235 M C 2.404 178.653 176.300 -0.085 0.000 1.052 235 M CA 2.422 57.689 55.300 -0.055 0.000 1.059 235 M CB -1.691 30.872 32.600 -0.061 0.000 1.265 235 M HN 0.551 nan 8.290 nan 0.000 0.486 236 A N -0.943 121.745 122.820 -0.220 0.000 2.024 236 A HA -0.193 4.125 4.320 -0.002 0.000 0.220 236 A C 1.682 179.067 177.584 -0.333 0.000 1.164 236 A CA 2.294 54.179 52.037 -0.252 0.000 0.643 236 A CB -0.867 17.959 19.000 -0.290 0.000 0.806 236 A HN 0.762 nan 8.150 nan 0.000 0.451 237 N N -2.070 116.300 118.700 -0.550 0.000 2.184 237 N HA 0.377 5.115 4.740 -0.002 0.000 0.206 237 N C 0.580 175.920 175.510 -0.284 0.000 1.151 237 N CA 0.755 53.423 53.050 -0.636 0.000 0.878 237 N CB 0.905 38.417 38.487 -1.626 0.000 1.014 237 N HN 0.557 nan 8.380 nan 0.000 0.512 238 G N 0.307 109.027 108.800 -0.133 0.000 2.288 238 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.205 238 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.205 238 G C -0.698 174.063 174.900 -0.232 0.000 1.071 238 G CA -0.572 44.406 45.100 -0.204 0.000 0.788 238 G HN 0.180 nan 8.290 nan 0.000 0.491 239 F N 0.695 120.738 119.950 0.155 0.000 2.588 239 F HA 0.687 5.213 4.527 -0.002 0.000 0.310 239 F C 0.759 176.650 175.800 0.151 0.000 1.082 239 F CA -0.264 57.823 58.000 0.146 0.000 0.929 239 F CB 2.127 41.161 39.000 0.057 0.000 1.254 239 F HN 0.325 nan 8.300 nan 0.000 0.455 240 S N 1.548 117.419 115.700 0.285 0.000 2.617 240 S HA 0.350 4.818 4.470 -0.002 0.000 0.269 240 S C -0.472 174.225 174.600 0.161 0.000 1.292 240 S CA -1.106 57.138 58.200 0.073 0.000 1.010 240 S CB 0.923 64.148 63.200 0.042 0.000 0.944 240 S HN 0.502 nan 8.310 nan 0.000 0.536 241 Q N 1.125 120.961 119.800 0.060 0.000 2.263 241 Q HA 0.149 4.487 4.340 -0.002 0.000 0.289 241 Q C -0.282 175.802 176.000 0.139 0.000 1.061 241 Q CA 0.136 56.007 55.803 0.112 0.000 0.927 241 Q CB 0.295 29.060 28.738 0.045 0.000 1.154 241 Q HN 0.571 nan 8.270 nan 0.000 0.378 242 V N 4.643 124.670 119.914 0.188 0.000 2.572 242 V HA 0.026 4.144 4.120 -0.002 0.000 0.291 242 V C 0.720 176.856 176.094 0.069 0.000 1.039 242 V CA 0.371 62.729 62.300 0.097 0.000 1.055 242 V CB 0.607 32.446 31.823 0.026 0.000 0.969 242 V HN 0.540 nan 8.190 nan 0.000 0.482 243 K N 2.981 123.409 120.400 0.047 0.000 2.280 243 K HA 0.739 5.058 4.320 -0.002 0.000 0.234 243 K C 0.084 176.699 176.600 0.026 0.000 1.028 243 K CA -0.539 55.770 56.287 0.037 0.000 0.882 243 K CB 1.868 34.389 32.500 0.035 0.000 1.194 243 K HN 0.690 nan 8.250 nan 0.000 0.458 244 A N 0.810 123.642 122.820 0.020 0.000 2.429 244 A HA 0.143 4.462 4.320 -0.002 0.000 0.242 244 A C -0.245 177.345 177.584 0.010 0.000 1.088 244 A CA 0.578 52.623 52.037 0.012 0.000 0.784 244 A CB 0.128 19.133 19.000 0.008 0.000 1.038 244 A HN 0.679 nan 8.150 nan 0.000 0.501 245 D N 0.617 121.018 120.400 0.002 0.000 2.614 245 D HA 0.181 4.819 4.640 -0.002 0.000 0.203 245 D C 0.316 176.599 176.300 -0.028 0.000 1.312 245 D CA -0.442 53.555 54.000 -0.005 0.000 0.889 245 D CB 0.641 41.448 40.800 0.013 0.000 1.615 245 D HN 0.256 nan 8.370 nan 0.000 0.567 246 L N 2.271 123.464 121.223 -0.049 0.000 2.201 246 L HA -0.054 4.285 4.340 -0.002 0.000 0.212 246 L C 2.354 179.142 176.870 -0.136 0.000 1.105 246 L CA 0.735 55.526 54.840 -0.081 0.000 0.775 246 L CB -0.131 41.878 42.059 -0.083 0.000 0.913 246 L HN 0.321 nan 8.230 nan 0.000 0.440 247 V N -0.109 119.715 119.914 -0.150 0.000 2.283 247 V HA -0.247 3.871 4.120 -0.002 0.000 0.243 247 V C 2.401 178.411 176.094 -0.140 0.000 1.039 247 V CA 1.508 63.672 62.300 -0.226 0.000 1.016 247 V CB -0.454 31.259 31.823 -0.183 0.000 0.650 247 V HN 0.308 nan 8.190 nan 0.000 0.449 248 L N 0.127 121.320 121.223 -0.050 0.000 2.021 248 L HA -0.275 4.063 4.340 -0.002 0.000 0.215 248 L C 2.420 179.224 176.870 -0.111 0.000 1.074 248 L CA 1.881 56.712 54.840 -0.015 0.000 0.760 248 L CB -1.001 41.126 42.059 0.113 0.000 0.889 248 L HN 0.345 nan 8.230 nan 0.000 0.433 249 D N 0.118 120.472 120.400 -0.077 0.000 2.158 249 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 249 D C 2.180 178.409 176.300 -0.118 0.000 0.995 249 D CA 1.632 55.585 54.000 -0.079 0.000 0.846 249 D CB -0.067 40.698 40.800 -0.058 0.000 0.941 249 D HN 0.395 nan 8.370 nan 0.000 0.456 250 A N 0.093 122.827 122.820 -0.142 0.000 1.930 250 A HA -0.020 4.298 4.320 -0.002 0.000 0.215 250 A C 2.310 179.829 177.584 -0.108 0.000 1.176 250 A CA 0.596 52.572 52.037 -0.101 0.000 0.632 250 A CB -0.561 18.352 19.000 -0.145 0.000 0.819 250 A HN 0.203 nan 8.150 nan 0.000 0.445 251 L N -0.669 120.406 121.223 -0.246 0.000 2.156 251 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 251 L C 2.981 179.471 176.870 -0.633 0.000 1.095 251 L CA 0.817 55.370 54.840 -0.479 0.000 0.770 251 L CB -0.544 41.030 42.059 -0.807 0.000 0.914 251 L HN 0.389 nan 8.230 nan 0.000 0.439 252 A N -0.484 122.024 122.820 -0.520 0.000 1.877 252 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 252 A C 2.585 180.115 177.584 -0.090 0.000 1.186 252 A CA 2.190 54.109 52.037 -0.197 0.000 0.620 252 A CB -0.782 18.196 19.000 -0.035 0.000 0.822 252 A HN 0.351 nan 8.150 nan 0.000 0.443 253 S N -0.975 114.670 115.700 -0.091 0.000 2.368 253 S HA -0.163 4.305 4.470 -0.002 0.000 0.224 253 S C 2.125 176.700 174.600 -0.042 0.000 1.029 253 S CA 1.781 59.953 58.200 -0.047 0.000 0.988 253 S CB -0.440 62.738 63.200 -0.038 0.000 0.838 253 S HN 0.504 nan 8.310 nan 0.000 0.462 254 M N 0.936 120.499 119.600 -0.061 0.000 2.080 254 M HA -0.093 4.385 4.480 -0.002 0.000 0.260 254 M C 2.391 178.673 176.300 -0.030 0.000 1.068 254 M CA 2.065 57.340 55.300 -0.042 0.000 1.109 254 M CB -0.608 31.965 32.600 -0.046 0.000 1.342 254 M HN 0.614 nan 8.290 nan 0.000 0.405 255 T N -3.914 110.623 114.554 -0.028 0.000 3.057 255 T HA 0.324 4.672 4.350 -0.002 0.000 0.254 255 T C 1.568 176.286 174.700 0.030 0.000 1.094 255 T CA 0.619 62.734 62.100 0.024 0.000 1.088 255 T CB 0.143 69.079 68.868 0.114 0.000 0.934 255 T HN 0.598 nan 8.240 nan 0.000 0.497 256 G N 0.886 109.699 108.800 0.021 0.000 2.184 256 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.264 256 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.264 256 G C 0.095 175.019 174.900 0.041 0.000 0.975 256 G CA 0.142 45.254 45.100 0.020 0.000 0.642 256 G HN 0.763 nan 8.290 nan 0.000 0.536 257 V N 2.104 122.073 119.914 0.091 0.000 2.432 257 V HA 0.624 4.742 4.120 -0.002 0.000 0.275 257 V C 0.999 177.196 176.094 0.172 0.000 1.043 257 V CA -0.014 62.352 62.300 0.109 0.000 0.925 257 V CB 1.440 33.333 31.823 0.116 0.000 0.985 257 V HN 0.902 nan 8.190 nan 0.000 0.466 258 S N 4.608 120.362 115.700 0.091 0.000 2.632 258 S HA 0.450 4.918 4.470 -0.002 0.000 0.271 258 S C 1.003 175.654 174.600 0.084 0.000 1.260 258 S CA -0.561 57.690 58.200 0.086 0.000 1.010 258 S CB 0.935 64.153 63.200 0.030 0.000 0.965 258 S HN 0.487 nan 8.310 nan 0.000 0.534 259 I N 1.443 122.066 120.570 0.087 0.000 2.286 259 I HA -0.167 4.001 4.170 -0.002 0.000 0.248 259 I C 2.524 178.599 176.117 -0.070 0.000 1.115 259 I CA 1.430 62.749 61.300 0.033 0.000 1.392 259 I CB -0.326 37.693 38.000 0.032 0.000 1.065 259 I HN 0.794 nan 8.210 nan 0.000 0.418 260 E N 0.071 120.241 120.200 -0.050 0.000 2.208 260 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 260 E C 1.930 178.482 176.600 -0.081 0.000 0.988 260 E CA 1.353 57.707 56.400 -0.077 0.000 0.828 260 E CB -1.134 28.537 29.700 -0.048 0.000 0.763 260 E HN 0.370 nan 8.360 nan 0.000 0.478 261 T N 2.132 116.652 114.554 -0.057 0.000 2.737 261 T HA -0.106 4.242 4.350 -0.002 0.000 0.269 261 T C 1.975 176.621 174.700 -0.090 0.000 1.040 261 T CA 1.410 63.474 62.100 -0.059 0.000 1.142 261 T CB -0.173 68.673 68.868 -0.037 0.000 0.861 261 T HN 0.138 nan 8.240 nan 0.000 0.456 262 L N -0.224 120.917 121.223 -0.138 0.000 2.375 262 L HA 0.215 4.554 4.340 -0.002 0.000 0.215 262 L C 2.264 178.989 176.870 -0.242 0.000 1.108 262 L CA 0.220 54.947 54.840 -0.189 0.000 0.830 262 L CB -0.362 41.519 42.059 -0.297 0.000 0.959 262 L HN 0.215 nan 8.230 nan 0.000 0.457 263 L N -0.012 121.035 121.223 -0.292 0.000 2.017 263 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 263 L C 2.925 179.669 176.870 -0.211 0.000 1.073 263 L CA 1.371 55.955 54.840 -0.426 0.000 0.745 263 L CB -0.718 41.061 42.059 -0.467 0.000 0.894 263 L HN 0.279 nan 8.230 nan 0.000 0.432 264 A N 0.077 122.811 122.820 -0.143 0.000 1.908 264 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 264 A C 2.522 180.053 177.584 -0.090 0.000 1.181 264 A CA 1.941 53.912 52.037 -0.111 0.000 0.627 264 A CB -0.753 18.201 19.000 -0.077 0.000 0.818 264 A HN 0.436 nan 8.150 nan 0.000 0.445 265 A N -0.174 122.602 122.820 -0.074 0.000 1.902 265 A HA -0.095 4.223 4.320 -0.002 0.000 0.217 265 A C 2.124 179.710 177.584 0.002 0.000 1.181 265 A CA 1.546 53.566 52.037 -0.027 0.000 0.623 265 A CB -0.624 18.370 19.000 -0.010 0.000 0.818 265 A HN 0.512 nan 8.150 nan 0.000 0.443 266 I N -0.438 120.115 120.570 -0.030 0.000 2.127 266 I HA -0.322 3.847 4.170 -0.002 0.000 0.241 266 I C 2.488 178.682 176.117 0.128 0.000 1.075 266 I CA 1.835 63.182 61.300 0.078 0.000 1.334 266 I CB -0.339 37.591 38.000 -0.117 0.000 1.040 266 I HN 0.291 nan 8.210 nan 0.000 0.405 267 K N 0.462 120.786 120.400 -0.127 0.000 2.059 267 K HA -0.242 4.077 4.320 -0.002 0.000 0.212 267 K C 2.251 178.895 176.600 0.074 0.000 1.050 267 K CA 1.713 57.818 56.287 -0.304 0.000 0.927 267 K CB -0.270 31.846 32.500 -0.640 0.000 0.714 267 K HN 0.294 nan 8.250 nan 0.000 0.447 268 R N 0.473 121.023 120.500 0.083 0.000 2.115 268 R HA -0.056 4.282 4.340 -0.002 0.000 0.230 268 R C 2.308 178.769 176.300 0.267 0.000 1.111 268 R CA 0.942 57.138 56.100 0.159 0.000 0.976 268 R CB -0.197 30.172 30.300 0.116 0.000 0.870 268 R HN 0.204 nan 8.270 nan 0.000 0.445 269 L N -0.955 120.472 121.223 0.339 0.000 2.179 269 L HA -0.117 4.221 4.340 -0.002 0.000 0.208 269 L C 2.169 179.419 176.870 0.634 0.000 1.096 269 L CA 0.576 55.662 54.840 0.410 0.000 0.779 269 L CB -0.369 41.908 42.059 0.363 0.000 0.922 269 L HN 0.120 nan 8.230 nan 0.000 0.443 270 Y N 0.902 121.620 120.300 0.697 0.000 2.139 270 Y HA -0.308 4.241 4.550 -0.003 0.000 0.282 270 Y C 2.325 178.486 175.900 0.434 0.000 1.179 270 Y CA 1.689 60.205 58.100 0.694 0.000 1.161 270 Y CB -0.252 38.640 38.460 0.720 0.000 0.970 270 Y HN 0.107 nan 8.280 nan 0.000 0.511 271 M N -0.024 119.796 119.600 0.366 0.000 2.682 271 M HA 0.152 4.630 4.480 -0.002 0.000 0.235 271 M C 0.458 176.849 176.300 0.151 0.000 1.114 271 M CA 0.858 56.273 55.300 0.191 0.000 1.053 271 M CB -0.411 32.320 32.600 0.218 0.000 1.599 271 M HN 0.364 nan 8.290 nan 0.000 0.520 272 G N -0.913 108.013 108.800 0.210 0.000 2.435 272 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.603 272 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.603 272 G C -0.503 174.616 174.900 0.366 0.000 1.496 272 G CA -1.010 44.219 45.100 0.213 0.000 0.896 272 G HN 0.263 nan 8.290 nan 0.000 0.657 273 F N 2.424 122.413 119.950 0.066 0.000 2.780 273 F HA 0.031 4.557 4.527 -0.002 0.000 0.299 273 F C 2.192 178.033 175.800 0.067 0.000 1.146 273 F CA 0.844 58.930 58.000 0.143 0.000 1.428 273 F CB 0.248 39.312 39.000 0.107 0.000 1.115 273 F HN 0.955 nan 8.300 nan 0.000 0.583 274 Q N -0.050 119.857 119.800 0.179 0.000 1.555 274 Q HA -0.303 4.036 4.340 -0.002 0.000 0.344 274 Q C 0.977 177.011 176.000 0.057 0.000 0.887 274 Q CA 1.574 57.411 55.803 0.057 0.000 0.829 274 Q CB -2.020 26.733 28.738 0.024 0.000 3.625 274 Q HN 0.334 nan 8.270 nan 0.000 0.622 275 G N 0.489 109.281 108.800 -0.012 0.000 3.062 275 G HA2 0.276 4.234 3.960 -0.002 0.000 0.228 275 G HA3 0.276 4.234 3.960 -0.002 0.000 0.228 275 G C 0.411 175.299 174.900 -0.018 0.000 1.094 275 G CA 0.119 45.216 45.100 -0.005 0.000 0.782 275 G HN 0.321 nan 8.290 nan 0.000 0.541 276 R N 0.804 121.228 120.500 -0.127 0.000 2.590 276 R HA 0.311 4.650 4.340 -0.002 0.000 0.274 276 R C -0.123 176.265 176.300 0.147 0.000 1.061 276 R CA 0.368 56.315 56.100 -0.256 0.000 1.081 276 R CB 0.503 30.171 30.300 -1.053 0.000 0.984 276 R HN 0.268 nan 8.270 nan 0.000 0.448 277 Q N 1.750 121.686 119.800 0.227 0.000 2.301 277 Q HA 0.464 4.803 4.340 -0.002 0.000 0.267 277 Q C -0.608 175.727 176.000 0.558 0.000 1.035 277 Q CA -0.709 55.350 55.803 0.428 0.000 0.856 277 Q CB 2.257 31.159 28.738 0.274 0.000 1.337 277 Q HN 0.455 nan 8.270 nan 0.000 0.450 278 I N 2.527 123.426 120.570 0.549 0.000 2.389 278 I HA 0.163 4.331 4.170 -0.002 0.000 0.288 278 I C 0.040 176.358 176.117 0.335 0.000 0.999 278 I CA -0.559 60.941 61.300 0.334 0.000 1.129 278 I CB 1.145 39.127 38.000 -0.029 0.000 1.288 278 I HN 0.654 nan 8.210 nan 0.000 0.444 279 L N 6.852 128.196 121.223 0.200 0.000 3.941 279 L HA -0.289 4.049 4.340 -0.002 0.000 0.455 279 L C 1.177 178.209 176.870 0.271 0.000 1.179 279 L CA 0.833 55.801 54.840 0.213 0.000 0.782 279 L CB -1.837 40.350 42.059 0.213 0.000 1.679 279 L HN 1.175 nan 8.230 nan 0.000 0.871 280 G N -0.137 108.811 108.800 0.246 0.000 2.249 280 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.273 280 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.273 280 G C 0.229 175.255 174.900 0.209 0.000 1.036 280 G CA 0.611 45.832 45.100 0.202 0.000 0.824 280 G HN 1.085 nan 8.290 nan 0.000 0.504 281 S N -2.493 113.387 115.700 0.301 0.000 2.618 281 S HA 0.636 5.105 4.470 -0.002 0.000 0.277 281 S C 0.563 175.321 174.600 0.263 0.000 1.138 281 S CA -0.232 58.092 58.200 0.208 0.000 0.844 281 S CB 1.878 65.152 63.200 0.123 0.000 1.127 281 S HN 0.904 nan 8.310 nan 0.000 0.474 282 C N 0.675 119.971 119.300 -0.008 0.000 2.884 282 C HA 0.508 4.966 4.460 -0.002 0.000 0.287 282 C C 0.891 175.208 174.990 -1.122 0.000 1.310 282 C CA -0.152 58.709 59.018 -0.263 0.000 1.725 282 C CB -2.116 25.547 27.740 -0.128 0.000 2.060 282 C HN 0.963 nan 8.230 nan 0.000 0.618 283 T N -2.424 111.676 114.554 -0.758 0.000 2.916 283 T HA 0.658 5.006 4.350 -0.002 0.000 0.292 283 T C -0.468 173.950 174.700 -0.470 0.000 1.055 283 T CA -0.480 61.148 62.100 -0.786 0.000 1.009 283 T CB 1.097 69.741 68.868 -0.373 0.000 1.118 283 T HN 0.129 nan 8.240 nan 0.000 0.497 284 F N 1.608 121.475 119.950 -0.138 0.000 2.629 284 F HA 0.160 4.685 4.527 -0.002 0.000 0.377 284 F C 1.400 176.856 175.800 -0.574 0.000 1.101 284 F CA 0.104 58.028 58.000 -0.126 0.000 1.301 284 F CB 0.440 39.495 39.000 0.091 0.000 1.062 284 F HN 0.388 nan 8.300 nan 0.000 0.583 285 E N 3.317 122.842 120.200 -1.125 0.000 2.113 285 E HA 0.097 4.446 4.350 -0.002 0.000 0.273 285 E C -0.262 176.014 176.600 -0.539 0.000 0.924 285 E CA -0.242 55.540 56.400 -1.030 0.000 0.764 285 E CB 1.361 30.040 29.700 -1.702 0.000 1.104 285 E HN 0.571 nan 8.360 nan 0.000 0.406 286 D N 1.451 121.701 120.400 -0.249 0.000 2.535 286 D HA 0.018 4.657 4.640 -0.002 0.000 0.229 286 D C 0.400 176.668 176.300 -0.053 0.000 1.238 286 D CA -0.067 53.880 54.000 -0.088 0.000 0.824 286 D CB 0.174 40.949 40.800 -0.041 0.000 1.045 286 D HN 0.285 nan 8.370 nan 0.000 0.500 287 E N 0.016 120.163 120.200 -0.088 0.000 2.489 287 E HA 0.210 4.559 4.350 -0.002 0.000 0.193 287 E C 0.064 176.694 176.600 0.050 0.000 1.057 287 E CA 0.233 56.619 56.400 -0.024 0.000 0.866 287 E CB 0.563 30.234 29.700 -0.048 0.000 0.916 287 E HN 0.312 nan 8.360 nan 0.000 0.500 288 L N 0.757 122.008 121.223 0.046 0.000 2.356 288 L HA 0.490 4.828 4.340 -0.002 0.000 0.277 288 L C -0.061 176.884 176.870 0.126 0.000 0.996 288 L CA -1.018 53.878 54.840 0.094 0.000 0.822 288 L CB 1.657 43.758 42.059 0.069 0.000 1.256 288 L HN -0.089 nan 8.230 nan 0.000 0.413 289 A N 4.482 127.386 122.820 0.141 0.000 2.386 289 A HA 0.418 4.737 4.320 -0.002 0.000 0.246 289 A C -1.685 175.981 177.584 0.136 0.000 1.089 289 A CA -0.920 51.193 52.037 0.126 0.000 0.790 289 A CB -0.102 18.968 19.000 0.116 0.000 1.042 289 A HN 0.622 nan 8.150 nan 0.000 0.497 290 P HA -0.223 nan 4.420 nan 0.000 0.215 290 P C 1.742 179.122 177.300 0.134 0.000 1.163 290 P CA 2.616 65.794 63.100 0.130 0.000 0.894 290 P CB -0.062 31.690 31.700 0.087 0.000 0.791 291 S N -1.709 114.053 115.700 0.103 0.000 2.453 291 S HA -0.122 4.347 4.470 -0.002 0.000 0.231 291 S C 1.565 176.258 174.600 0.154 0.000 1.005 291 S CA 1.071 59.340 58.200 0.114 0.000 0.949 291 S CB -1.135 62.105 63.200 0.067 0.000 0.774 291 S HN 0.069 nan 8.310 nan 0.000 0.510 292 D N 2.066 122.552 120.400 0.144 0.000 2.097 292 D HA -0.045 4.594 4.640 -0.002 0.000 0.195 292 D C 2.173 178.551 176.300 0.131 0.000 0.989 292 D CA 1.080 55.162 54.000 0.137 0.000 0.827 292 D CB -0.705 40.178 40.800 0.138 0.000 0.966 292 D HN 0.331 nan 8.370 nan 0.000 0.456 293 V N 0.576 120.580 119.914 0.151 0.000 2.287 293 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 293 V C 2.263 178.443 176.094 0.144 0.000 1.053 293 V CA 1.527 63.915 62.300 0.148 0.000 1.027 293 V CB -0.659 31.275 31.823 0.185 0.000 0.646 293 V HN 0.195 nan 8.190 nan 0.000 0.447 294 Y N 1.031 121.358 120.300 0.045 0.000 2.242 294 Y HA -0.264 4.285 4.550 -0.002 0.000 0.291 294 Y C 2.823 178.735 175.900 0.020 0.000 1.137 294 Y CA 2.180 60.293 58.100 0.020 0.000 1.181 294 Y CB -0.126 38.338 38.460 0.007 0.000 0.989 294 Y HN 0.443 nan 8.280 nan 0.000 0.527 295 Q N -0.236 119.686 119.800 0.203 0.000 2.123 295 Q HA -0.222 4.116 4.340 -0.002 0.000 0.199 295 Q C 1.866 177.878 176.000 0.020 0.000 0.966 295 Q CA 1.688 57.559 55.803 0.113 0.000 0.845 295 Q CB -0.478 28.340 28.738 0.133 0.000 0.907 295 Q HN 0.574 nan 8.270 nan 0.000 0.439 296 Q N 0.159 119.975 119.800 0.027 0.000 2.224 296 Q HA -0.003 4.335 4.340 -0.002 0.000 0.203 296 Q C 2.016 177.996 176.000 -0.034 0.000 0.970 296 Q CA 1.119 56.924 55.803 0.004 0.000 0.865 296 Q CB 0.214 28.964 28.738 0.021 0.000 0.922 296 Q HN 0.458 nan 8.270 nan 0.000 0.445 297 L N -1.574 119.604 121.223 -0.076 0.000 2.388 297 L HA 0.180 4.518 4.340 -0.002 0.000 0.209 297 L C 1.939 178.699 176.870 -0.182 0.000 1.061 297 L CA 0.514 55.293 54.840 -0.102 0.000 0.834 297 L CB 0.041 42.051 42.059 -0.081 0.000 1.029 297 L HN 0.051 nan 8.230 nan 0.000 0.473 298 A N -0.378 122.239 122.820 -0.337 0.000 2.197 298 A HA 0.448 4.766 4.320 -0.002 0.000 0.210 298 A C 1.129 178.527 177.584 -0.309 0.000 1.180 298 A CA 0.585 52.344 52.037 -0.464 0.000 0.846 298 A CB 0.177 18.541 19.000 -1.058 0.000 0.884 298 A HN 0.368 nan 8.150 nan 0.000 0.487 299 G N -0.303 108.374 108.800 -0.205 0.000 3.313 299 G HA2 0.129 4.087 3.960 -0.002 0.000 0.563 299 G HA3 0.129 4.087 3.960 -0.002 0.000 0.563 299 G C -0.448 174.444 174.900 -0.013 0.000 1.037 299 G CA -0.208 44.846 45.100 -0.077 0.000 0.848 299 G HN 1.134 nan 8.290 nan 0.000 0.416 300 V N 0.000 119.944 119.914 0.051 0.000 2.409 300 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 300 V CA 0.000 62.357 62.300 0.095 0.000 1.235 300 V CB 0.000 31.926 31.823 0.171 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556