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 2gf0_1_B DATA FIRST_RESID 3 DATA SEQUENCE EQSNDYRVVV FGAGGVGKSS LVLRFVKGTF RDTYIPTIED TYRQVISCDK DATA SEQUENCE SVCTLQITDT TGSHQFPAMQ RLSISKGHAF ILVFSVTSKQ SLEELGPIYK DATA SEQUENCE LIVQIKGSVE DIPVMLVGNK CDETQREVDT REAQAVAQEW KCAFMETSAK DATA SEQUENCE MNYNVKELFQ ELLTLETRRN MSLN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.604 176.600 0.006 0.000 1.382 3 E CA 0.000 56.403 56.400 0.004 0.000 0.976 3 E CB 0.000 29.702 29.700 0.003 0.000 0.812 4 Q N 1.671 121.475 119.800 0.008 0.000 2.260 4 Q HA 0.481 4.821 4.340 0.000 0.000 0.242 4 Q C 0.126 176.134 176.000 0.014 0.000 0.932 4 Q CA -0.359 55.450 55.803 0.010 0.000 0.891 4 Q CB 1.060 29.805 28.738 0.011 0.000 1.222 4 Q HN -0.061 nan 8.270 nan 0.000 0.453 5 S N 1.466 117.176 115.700 0.017 0.000 2.580 5 S HA 0.294 4.764 4.470 0.000 0.000 0.274 5 S C -0.125 174.493 174.600 0.030 0.000 1.329 5 S CA -0.715 57.499 58.200 0.022 0.000 1.036 5 S CB 0.506 63.720 63.200 0.023 0.000 0.919 5 S HN 0.748 nan 8.310 nan 0.000 0.515 6 N N 1.245 119.966 118.700 0.035 0.000 2.757 6 N HA 0.251 4.991 4.740 0.000 0.000 0.296 6 N C -1.658 173.892 175.510 0.067 0.000 1.874 6 N CA -0.465 52.610 53.050 0.042 0.000 0.885 6 N CB 0.078 38.581 38.487 0.027 0.000 1.242 6 N HN 0.528 nan 8.380 nan 0.000 0.488 7 D N 0.590 121.041 120.400 0.085 0.000 2.382 7 D HA 0.012 4.653 4.640 0.000 0.000 0.245 7 D C -0.592 175.821 176.300 0.188 0.000 1.120 7 D CA 0.464 54.535 54.000 0.118 0.000 0.890 7 D CB 0.646 41.501 40.800 0.092 0.000 1.201 7 D HN 0.311 nan 8.370 nan 0.000 0.433 8 Y N 1.613 121.955 120.300 0.071 0.000 2.331 8 Y HA 0.334 4.884 4.550 0.000 0.000 0.338 8 Y C -0.215 175.791 175.900 0.176 0.000 0.976 8 Y CA -0.742 57.423 58.100 0.108 0.000 1.137 8 Y CB 0.817 39.289 38.460 0.021 0.000 1.172 8 Y HN 0.139 nan 8.280 nan 0.000 0.478 9 R N 5.195 125.624 120.500 -0.118 0.000 2.310 9 R HA 0.588 4.929 4.340 0.000 0.000 0.324 9 R C -1.485 174.583 176.300 -0.387 0.000 0.955 9 R CA -0.907 55.064 56.100 -0.216 0.000 0.830 9 R CB 1.623 31.736 30.300 -0.312 0.000 1.154 9 R HN 0.411 nan 8.270 nan 0.000 0.458 10 V N 4.053 123.844 119.914 -0.205 0.000 2.459 10 V HA 0.392 4.512 4.120 0.000 0.000 0.295 10 V C -0.086 175.884 176.094 -0.207 0.000 1.029 10 V CA -0.829 61.345 62.300 -0.210 0.000 0.874 10 V CB 2.008 33.851 31.823 0.034 0.000 0.985 10 V HN 0.425 nan 8.190 nan 0.000 0.438 11 V N 5.007 124.724 119.914 -0.329 0.000 2.495 11 V HA 0.485 4.605 4.120 0.000 0.000 0.298 11 V C -0.249 175.682 176.094 -0.273 0.000 1.031 11 V CA -0.676 61.429 62.300 -0.326 0.000 0.871 11 V CB 1.952 33.529 31.823 -0.409 0.000 0.988 11 V HN 0.600 nan 8.190 nan 0.000 0.432 12 V N 5.489 125.258 119.914 -0.242 0.000 2.347 12 V HA 0.528 4.649 4.120 0.000 0.000 0.280 12 V C -0.560 175.463 176.094 -0.117 0.000 1.021 12 V CA -0.268 61.982 62.300 -0.084 0.000 0.847 12 V CB 0.890 32.736 31.823 0.037 0.000 0.990 12 V HN 0.623 nan 8.190 nan 0.000 0.444 13 F N 2.062 122.108 119.950 0.160 0.000 2.575 13 F HA 0.975 5.502 4.527 0.000 0.000 0.330 13 F C 0.730 176.616 175.800 0.144 0.000 1.056 13 F CA -0.412 57.674 58.000 0.145 0.000 0.964 13 F CB 2.266 41.349 39.000 0.139 0.000 1.258 13 F HN 0.724 nan 8.300 nan 0.000 0.484 14 G N -0.036 108.985 108.800 0.368 0.000 2.337 14 G HA2 0.532 4.492 3.960 0.000 0.000 0.310 14 G HA3 0.532 4.492 3.960 0.000 0.000 0.310 14 G C -1.707 173.308 174.900 0.191 0.000 1.534 14 G CA -0.511 44.741 45.100 0.254 0.000 0.982 14 G HN 0.856 nan 8.290 nan 0.000 0.672 15 A N -0.261 122.651 122.820 0.155 0.000 2.406 15 A HA 0.712 5.032 4.320 0.000 0.000 0.243 15 A C 1.376 179.020 177.584 0.101 0.000 1.082 15 A CA 0.821 52.921 52.037 0.105 0.000 0.786 15 A CB 0.096 19.149 19.000 0.089 0.000 1.029 15 A HN 2.380 nan 8.150 nan 0.000 0.495 16 G N -0.966 107.873 108.800 0.066 0.000 2.353 16 G HA2 0.504 4.464 3.960 0.000 0.000 0.239 16 G HA3 0.504 4.464 3.960 0.000 0.000 0.239 16 G C 1.181 176.128 174.900 0.079 0.000 1.295 16 G CA 0.498 45.647 45.100 0.080 0.000 0.884 16 G HN 2.331 nan 8.290 nan 0.000 0.537 17 G N -0.014 108.838 108.800 0.087 0.000 2.176 17 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 17 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 17 G C 1.217 176.157 174.900 0.067 0.000 0.979 17 G CA 0.790 45.933 45.100 0.071 0.000 0.641 17 G HN 1.966 nan 8.290 nan 0.000 0.530 18 V N -2.130 117.832 119.914 0.079 0.000 3.129 18 V HA 0.536 4.656 4.120 0.000 0.000 0.259 18 V C 1.913 178.036 176.094 0.048 0.000 1.116 18 V CA 1.655 63.997 62.300 0.069 0.000 1.127 18 V CB -0.142 31.740 31.823 0.099 0.000 0.742 18 V HN 2.272 nan 8.190 nan 0.000 0.474 19 G N 0.349 109.186 108.800 0.062 0.000 2.135 19 G HA2 -0.213 3.747 3.960 0.000 0.000 0.183 19 G HA3 -0.213 3.747 3.960 0.000 0.000 0.183 19 G C 0.512 175.454 174.900 0.070 0.000 1.004 19 G CA 0.315 45.450 45.100 0.058 0.000 0.677 19 G HN 0.493 nan 8.290 nan 0.000 0.512 20 K N 0.441 120.894 120.400 0.087 0.000 2.009 20 K HA -0.070 4.251 4.320 0.000 0.000 0.210 20 K C 2.611 179.268 176.600 0.095 0.000 1.049 20 K CA 1.807 58.154 56.287 0.099 0.000 0.929 20 K CB -0.282 32.289 32.500 0.118 0.000 0.714 20 K HN 0.300 nan 8.250 nan 0.000 0.440 21 S N 0.796 116.550 115.700 0.090 0.000 2.368 21 S HA -0.097 4.373 4.470 0.000 0.000 0.225 21 S C 2.132 176.756 174.600 0.041 0.000 1.030 21 S CA 1.290 59.534 58.200 0.072 0.000 0.999 21 S CB -0.140 63.110 63.200 0.082 0.000 0.844 21 S HN 0.220 nan 8.310 nan 0.000 0.459 22 S N 1.671 117.406 115.700 0.060 0.000 2.382 22 S HA 0.042 4.513 4.470 0.000 0.000 0.228 22 S C 1.794 176.432 174.600 0.064 0.000 1.027 22 S CA 0.838 59.074 58.200 0.061 0.000 0.991 22 S CB -0.381 62.864 63.200 0.075 0.000 0.823 22 S HN 0.345 nan 8.310 nan 0.000 0.469 23 L N 0.919 122.192 121.223 0.083 0.000 2.017 23 L HA -0.093 4.247 4.340 0.000 0.000 0.208 23 L C 2.352 179.326 176.870 0.173 0.000 1.073 23 L CA 0.965 55.883 54.840 0.129 0.000 0.745 23 L CB -0.633 41.499 42.059 0.122 0.000 0.894 23 L HN 0.201 nan 8.230 nan 0.000 0.432 24 V N 0.012 119.997 119.914 0.119 0.000 2.295 24 V HA -0.291 3.829 4.120 0.000 0.000 0.246 24 V C 2.367 178.374 176.094 -0.145 0.000 1.049 24 V CA 1.659 63.981 62.300 0.036 0.000 1.024 24 V CB -0.435 31.384 31.823 -0.006 0.000 0.648 24 V HN 0.335 nan 8.190 nan 0.000 0.447 25 L N -0.386 120.720 121.223 -0.195 0.000 2.046 25 L HA -0.182 4.158 4.340 0.000 0.000 0.208 25 L C 2.754 179.541 176.870 -0.139 0.000 1.077 25 L CA 1.594 56.282 54.840 -0.253 0.000 0.747 25 L CB -0.586 41.349 42.059 -0.208 0.000 0.896 25 L HN 0.258 nan 8.230 nan 0.000 0.432 26 R N 0.177 120.661 120.500 -0.026 0.000 2.081 26 R HA -0.224 4.117 4.340 0.000 0.000 0.235 26 R C 2.141 178.456 176.300 0.025 0.000 1.131 26 R CA 1.735 57.848 56.100 0.022 0.000 0.960 26 R CB -0.788 29.563 30.300 0.085 0.000 0.856 26 R HN 0.262 nan 8.270 nan 0.000 0.436 27 F N -0.287 119.601 119.950 -0.104 0.000 2.060 27 F HA -0.080 4.447 4.527 0.000 0.000 0.295 27 F C 1.891 177.552 175.800 -0.231 0.000 1.120 27 F CA 1.600 59.497 58.000 -0.172 0.000 1.205 27 F CB -0.606 38.200 39.000 -0.325 0.000 0.986 27 F HN -0.133 nan 8.300 nan 0.000 0.470 28 V N 0.332 119.973 119.914 -0.456 0.000 2.379 28 V HA -0.219 3.901 4.120 0.000 0.000 0.245 28 V C 1.999 177.873 176.094 -0.367 0.000 1.044 28 V CA 2.266 64.260 62.300 -0.511 0.000 1.036 28 V CB -0.567 31.054 31.823 -0.337 0.000 0.664 28 V HN 0.302 nan 8.190 nan 0.000 0.453 29 K N -0.898 119.334 120.400 -0.280 0.000 2.391 29 K HA 0.332 4.653 4.320 0.000 0.000 0.197 29 K C 1.213 177.719 176.600 -0.156 0.000 1.087 29 K CA 0.615 56.781 56.287 -0.202 0.000 1.012 29 K CB 1.030 33.413 32.500 -0.194 0.000 0.925 29 K HN 0.458 nan 8.250 nan 0.000 0.547 30 G N 2.604 111.320 108.800 -0.141 0.000 2.295 30 G HA2 -0.248 3.712 3.960 0.000 0.000 0.287 30 G HA3 -0.248 3.712 3.960 0.000 0.000 0.287 30 G C -0.050 174.824 174.900 -0.043 0.000 1.055 30 G CA 1.054 46.110 45.100 -0.073 0.000 0.922 30 G HN 0.315 nan 8.290 nan 0.000 0.503 31 T N -1.163 113.348 114.554 -0.071 0.000 2.804 31 T HA 0.755 5.105 4.350 0.000 0.000 0.290 31 T C -0.052 174.613 174.700 -0.059 0.000 1.099 31 T CA -0.250 61.796 62.100 -0.090 0.000 1.011 31 T CB 0.950 69.659 68.868 -0.264 0.000 1.291 31 T HN 1.077 nan 8.240 nan 0.000 0.523 32 F N 0.604 120.553 119.950 -0.002 0.000 2.408 32 F HA 0.872 5.400 4.527 0.001 0.000 0.325 32 F C 0.187 175.995 175.800 0.013 0.000 1.082 32 F CA -1.456 56.550 58.000 0.010 0.000 1.032 32 F CB 0.443 39.455 39.000 0.020 0.000 1.259 32 F HN 0.343 nan 8.300 nan 0.000 0.503 33 R N 2.133 122.744 120.500 0.185 0.000 2.242 33 R HA 0.146 4.486 4.340 0.000 0.000 0.334 33 R C -1.066 175.423 176.300 0.314 0.000 1.071 33 R CA -0.334 55.845 56.100 0.131 0.000 0.922 33 R CB -0.632 29.732 30.300 0.107 0.000 1.023 33 R HN 0.723 nan 8.270 nan 0.000 0.458 34 D N 2.535 123.090 120.400 0.259 0.000 2.401 34 D HA -0.046 4.595 4.640 0.000 0.000 0.254 34 D C 0.540 176.975 176.300 0.225 0.000 1.192 34 D CA 0.483 54.715 54.000 0.387 0.000 0.885 34 D CB 1.452 42.447 40.800 0.326 0.000 1.147 34 D HN 0.611 nan 8.370 nan 0.000 0.478 35 T N 2.978 117.628 114.554 0.160 0.000 2.881 35 T HA -0.188 4.162 4.350 0.000 0.000 0.270 35 T C 1.265 175.893 174.700 -0.120 0.000 1.068 35 T CA 1.281 63.353 62.100 -0.048 0.000 1.131 35 T CB -0.239 68.507 68.868 -0.204 0.000 0.871 35 T HN 0.493 nan 8.240 nan 0.000 0.479 36 Y N 0.383 120.730 120.300 0.078 0.000 2.544 36 Y HA 0.307 4.858 4.550 0.001 0.000 0.286 36 Y C 0.909 176.839 175.900 0.050 0.000 1.141 36 Y CA -0.690 57.445 58.100 0.058 0.000 1.299 36 Y CB 0.097 38.590 38.460 0.055 0.000 1.030 36 Y HN 0.156 nan 8.280 nan 0.000 0.543 37 I N 2.967 123.648 120.570 0.184 0.000 2.752 37 I HA 0.011 4.181 4.170 0.000 0.000 0.287 37 I C -1.983 174.181 176.117 0.079 0.000 1.188 37 I CA -3.240 58.130 61.300 0.117 0.000 1.427 37 I CB -0.226 37.831 38.000 0.095 0.000 1.365 37 I HN -0.027 nan 8.210 nan 0.000 0.585 38 P HA 0.063 nan 4.420 nan 0.000 0.265 38 P C -0.470 176.845 177.300 0.025 0.000 1.193 38 P CA -0.076 63.044 63.100 0.032 0.000 0.765 38 P CB 0.038 31.751 31.700 0.022 0.000 0.823 39 T N 4.725 119.280 114.554 0.003 0.000 2.738 39 T HA 0.474 4.824 4.350 0.000 0.000 0.294 39 T C 0.293 174.987 174.700 -0.012 0.000 0.914 39 T CA 0.235 62.336 62.100 0.001 0.000 1.052 39 T CB -0.651 68.199 68.868 -0.030 0.000 0.897 39 T HN 0.349 nan 8.240 nan 0.000 0.522 40 I N 1.578 122.160 120.570 0.019 0.000 2.842 40 I HA 0.325 4.495 4.170 0.000 0.000 0.297 40 I C -0.534 175.602 176.117 0.031 0.000 1.380 40 I CA -0.925 60.384 61.300 0.015 0.000 1.018 40 I CB 2.176 40.175 38.000 -0.000 0.000 1.311 40 I HN 0.425 nan 8.210 nan 0.000 0.439 41 E N 5.040 125.260 120.200 0.033 0.000 2.414 41 E HA 0.066 4.417 4.350 0.000 0.000 0.263 41 E C -1.306 175.283 176.600 -0.019 0.000 1.000 41 E CA 0.397 56.815 56.400 0.029 0.000 0.914 41 E CB 0.578 30.298 29.700 0.033 0.000 0.948 41 E HN 0.399 nan 8.360 nan 0.000 0.444 42 D N 2.469 122.845 120.400 -0.041 0.000 2.645 42 D HA 0.302 4.943 4.640 0.000 0.000 0.228 42 D C -1.170 174.978 176.300 -0.253 0.000 1.148 42 D CA -0.481 53.397 54.000 -0.204 0.000 0.860 42 D CB 2.327 42.923 40.800 -0.340 0.000 1.548 42 D HN 0.309 nan 8.370 nan 0.000 0.460 43 T N 1.341 115.665 114.554 -0.382 0.000 2.824 43 T HA 0.446 4.797 4.350 0.000 0.000 0.282 43 T C -0.929 173.516 174.700 -0.425 0.000 0.993 43 T CA -0.457 61.492 62.100 -0.252 0.000 0.967 43 T CB 0.586 69.380 68.868 -0.124 0.000 0.960 43 T HN 0.132 nan 8.240 nan 0.000 0.441 44 Y N 1.500 121.792 120.300 -0.013 0.000 2.487 44 Y HA 0.640 5.190 4.550 -0.000 0.000 0.337 44 Y C 0.849 176.738 175.900 -0.018 0.000 1.076 44 Y CA -1.210 56.877 58.100 -0.022 0.000 1.115 44 Y CB 1.440 39.883 38.460 -0.028 0.000 1.235 44 Y HN 0.303 nan 8.280 nan 0.000 0.468 45 R N 1.595 122.164 120.500 0.116 0.000 2.562 45 R HA 0.509 4.849 4.340 0.000 0.000 0.298 45 R C -1.330 174.990 176.300 0.034 0.000 0.961 45 R CA -1.119 55.017 56.100 0.059 0.000 0.881 45 R CB 2.004 32.319 30.300 0.025 0.000 1.159 45 R HN 0.582 nan 8.270 nan 0.000 0.450 46 Q N 1.966 121.783 119.800 0.028 0.000 2.274 46 Q HA 0.258 4.598 4.340 0.000 0.000 0.268 46 Q C -1.399 174.607 176.000 0.009 0.000 1.015 46 Q CA -0.626 55.168 55.803 -0.016 0.000 0.775 46 Q CB 2.065 30.776 28.738 -0.045 0.000 1.256 46 Q HN 0.422 nan 8.270 nan 0.000 0.442 47 V N 6.142 126.051 119.914 -0.009 0.000 2.572 47 V HA 0.314 4.435 4.120 0.000 0.000 0.291 47 V C 0.514 176.612 176.094 0.006 0.000 1.039 47 V CA 0.231 62.532 62.300 0.002 0.000 1.055 47 V CB -0.209 31.609 31.823 -0.008 0.000 0.969 47 V HN 0.809 nan 8.190 nan 0.000 0.482 48 I N 1.341 121.924 120.570 0.020 0.000 3.174 48 I HA 0.726 4.896 4.170 0.000 0.000 0.313 48 I C -0.195 175.927 176.117 0.008 0.000 1.155 48 I CA -0.728 60.586 61.300 0.023 0.000 0.977 48 I CB 2.306 40.334 38.000 0.046 0.000 1.248 48 I HN 0.453 nan 8.210 nan 0.000 0.453 49 S N 1.771 117.472 115.700 0.002 0.000 2.545 49 S HA 0.565 5.035 4.470 0.000 0.000 0.275 49 S C -0.754 173.833 174.600 -0.022 0.000 1.299 49 S CA -0.281 57.914 58.200 -0.009 0.000 1.048 49 S CB 0.674 63.868 63.200 -0.009 0.000 0.938 49 S HN 0.795 nan 8.310 nan 0.000 0.496 50 C N 4.858 124.143 119.300 -0.024 0.000 2.705 50 C HA 0.432 4.892 4.460 0.000 0.000 0.369 50 C C -1.130 173.841 174.990 -0.032 0.000 1.069 50 C CA -0.480 58.515 59.018 -0.039 0.000 1.260 50 C CB -0.328 27.391 27.740 -0.035 0.000 1.764 50 C HN 1.036 nan 8.230 nan 0.000 0.469 51 D N 4.122 124.500 120.400 -0.037 0.000 2.686 51 D HA -0.185 4.455 4.640 0.000 0.000 0.235 51 D C 0.643 176.932 176.300 -0.019 0.000 1.160 51 D CA 1.599 55.582 54.000 -0.028 0.000 0.645 51 D CB -0.647 40.137 40.800 -0.026 0.000 1.039 51 D HN 0.996 nan 8.370 nan 0.000 0.423 52 K N -2.644 117.746 120.400 -0.017 0.000 3.281 52 K HA -0.228 4.093 4.320 0.000 0.000 0.295 52 K C 0.273 176.867 176.600 -0.010 0.000 1.233 52 K CA 1.225 57.504 56.287 -0.012 0.000 0.866 52 K CB -1.421 31.072 32.500 -0.010 0.000 1.265 52 K HN 0.393 nan 8.250 nan 0.000 0.482 53 S N -1.097 114.596 115.700 -0.011 0.000 3.070 53 S HA 0.742 5.212 4.470 0.000 0.000 0.320 53 S C -1.462 173.133 174.600 -0.007 0.000 1.215 53 S CA -0.236 57.960 58.200 -0.007 0.000 0.956 53 S CB 1.796 64.993 63.200 -0.006 0.000 1.337 53 S HN 0.486 nan 8.310 nan 0.000 0.639 54 V N 0.117 120.029 119.914 -0.003 0.000 2.914 54 V HA 0.985 5.105 4.120 0.000 0.000 0.314 54 V C -0.085 176.013 176.094 0.005 0.000 1.084 54 V CA -0.543 61.757 62.300 -0.000 0.000 0.963 54 V CB 0.316 32.139 31.823 0.000 0.000 1.025 54 V HN 1.468 nan 8.190 nan 0.000 0.432 55 C N 0.383 119.690 119.300 0.012 0.000 3.323 55 C HA 0.852 5.313 4.460 0.000 0.000 0.324 55 C C -0.024 174.990 174.990 0.040 0.000 1.428 55 C CA -0.142 58.892 59.018 0.027 0.000 1.368 55 C CB 1.183 28.942 27.740 0.032 0.000 1.731 55 C HN 1.050 nan 8.230 nan 0.000 0.455 56 T N 2.598 117.185 114.554 0.055 0.000 2.733 56 T HA 0.473 4.823 4.350 0.000 0.000 0.294 56 T C -0.367 174.396 174.700 0.104 0.000 0.956 56 T CA -0.004 62.133 62.100 0.063 0.000 0.987 56 T CB 0.811 69.709 68.868 0.049 0.000 0.920 56 T HN 0.735 nan 8.240 nan 0.000 0.470 57 L N 4.901 126.193 121.223 0.116 0.000 2.369 57 L HA 0.242 4.582 4.340 0.000 0.000 0.279 57 L C -0.043 176.901 176.870 0.124 0.000 1.108 57 L CA 0.332 55.270 54.840 0.164 0.000 0.852 57 L CB 0.300 42.467 42.059 0.180 0.000 1.169 57 L HN 0.498 nan 8.230 nan 0.000 0.452 58 Q N 6.975 126.841 119.800 0.110 0.000 2.325 58 Q HA 0.444 4.784 4.340 0.000 0.000 0.262 58 Q C -0.992 175.047 176.000 0.065 0.000 0.968 58 Q CA -0.223 55.620 55.803 0.067 0.000 0.877 58 Q CB 2.128 30.880 28.738 0.023 0.000 1.253 58 Q HN 0.635 nan 8.270 nan 0.000 0.448 59 I N 1.897 122.529 120.570 0.103 0.000 2.382 59 I HA 0.222 4.392 4.170 0.000 0.000 0.286 59 I C -0.111 176.084 176.117 0.131 0.000 1.002 59 I CA -0.470 60.908 61.300 0.129 0.000 1.135 59 I CB 1.847 39.953 38.000 0.176 0.000 1.288 59 I HN 0.267 nan 8.210 nan 0.000 0.448 60 T N 3.804 118.382 114.554 0.039 0.000 2.733 60 T HA 0.115 4.466 4.350 0.000 0.000 0.294 60 T C -0.263 174.456 174.700 0.032 0.000 0.956 60 T CA -0.232 61.873 62.100 0.008 0.000 0.987 60 T CB 0.673 69.497 68.868 -0.073 0.000 0.920 60 T HN 0.416 nan 8.240 nan 0.000 0.470 61 D N 3.855 124.325 120.400 0.117 0.000 2.441 61 D HA 0.183 4.823 4.640 0.000 0.000 0.221 61 D C 0.748 177.099 176.300 0.086 0.000 1.156 61 D CA -0.367 53.713 54.000 0.133 0.000 0.896 61 D CB 0.387 41.343 40.800 0.261 0.000 1.028 61 D HN 0.522 nan 8.370 nan 0.000 0.509 62 T N -0.068 114.514 114.554 0.047 0.000 2.788 62 T HA 0.202 4.553 4.350 0.000 0.000 0.287 62 T C 1.282 176.069 174.700 0.145 0.000 1.007 62 T CA -0.311 61.841 62.100 0.087 0.000 1.005 62 T CB 1.030 69.962 68.868 0.106 0.000 1.012 62 T HN 0.320 nan 8.240 nan 0.000 0.530 63 T N -2.167 112.491 114.554 0.173 0.000 3.244 63 T HA 0.512 4.862 4.350 0.000 0.000 0.254 63 T C 1.407 176.260 174.700 0.255 0.000 1.024 63 T CA 0.127 62.353 62.100 0.210 0.000 0.920 63 T CB -1.114 67.870 68.868 0.194 0.000 1.042 63 T HN 1.559 nan 8.240 nan 0.000 0.572 64 G N 2.307 111.248 108.800 0.234 0.000 2.561 64 G HA2 -0.383 3.577 3.960 0.000 0.000 0.289 64 G HA3 -0.383 3.577 3.960 0.000 0.000 0.289 64 G C 1.172 176.153 174.900 0.135 0.000 1.169 64 G CA 0.363 45.584 45.100 0.202 0.000 0.980 64 G HN 0.675 nan 8.290 nan 0.000 0.550 65 S N 0.403 116.122 115.700 0.032 0.000 2.440 65 S HA -0.102 4.368 4.470 0.000 0.000 0.238 65 S C 1.658 176.214 174.600 -0.074 0.000 1.010 65 S CA 1.791 59.955 58.200 -0.061 0.000 0.972 65 S CB -0.376 62.731 63.200 -0.155 0.000 0.774 65 S HN 0.637 nan 8.310 nan 0.000 0.501 66 H N 0.870 119.996 119.070 0.095 0.000 2.529 66 H HA 0.170 4.726 4.556 0.000 0.000 0.277 66 H C 1.160 176.565 175.328 0.128 0.000 0.999 66 H CA 0.343 56.450 56.048 0.100 0.000 1.256 66 H CB -0.112 29.704 29.762 0.089 0.000 1.402 66 H HN 0.492 nan 8.280 nan 0.000 0.566 67 Q N 0.739 120.685 119.800 0.244 0.000 2.289 67 Q HA 0.005 4.345 4.340 0.000 0.000 0.273 67 Q C -0.654 175.482 176.000 0.226 0.000 1.029 67 Q CA -0.408 55.533 55.803 0.231 0.000 0.896 67 Q CB 0.262 29.135 28.738 0.226 0.000 1.182 67 Q HN 0.068 nan 8.270 nan 0.000 0.385 68 F N 7.386 127.386 119.950 0.083 0.000 2.578 68 F HA 0.124 4.652 4.527 0.000 0.000 0.381 68 F C -1.843 173.984 175.800 0.044 0.000 1.069 68 F CA -1.846 56.188 58.000 0.056 0.000 1.231 68 F CB 0.819 39.847 39.000 0.046 0.000 1.086 68 F HN 0.635 nan 8.300 nan 0.000 0.564 69 P HA -0.259 nan 4.420 nan 0.000 0.217 69 P C 1.228 178.351 177.300 -0.295 0.000 1.151 69 P CA 2.647 65.518 63.100 -0.383 0.000 0.849 69 P CB -0.024 31.410 31.700 -0.444 0.000 0.787 70 A N -1.298 121.280 122.820 -0.402 0.000 1.972 70 A HA -0.188 4.132 4.320 0.000 0.000 0.219 70 A C 2.044 179.665 177.584 0.061 0.000 1.169 70 A CA 1.698 53.690 52.037 -0.075 0.000 0.635 70 A CB -1.200 17.866 19.000 0.109 0.000 0.810 70 A HN 0.062 nan 8.150 nan 0.000 0.446 71 M N -0.496 119.189 119.600 0.142 0.000 2.254 71 M HA -0.105 4.375 4.480 0.000 0.000 0.265 71 M C 2.160 178.546 176.300 0.143 0.000 1.066 71 M CA 1.166 56.562 55.300 0.160 0.000 1.123 71 M CB -1.462 31.265 32.600 0.211 0.000 1.388 71 M HN 0.545 nan 8.290 nan 0.000 0.425 72 Q N -0.221 119.650 119.800 0.118 0.000 2.061 72 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 72 Q C 2.216 178.278 176.000 0.104 0.000 0.984 72 Q CA 1.569 57.461 55.803 0.149 0.000 0.846 72 Q CB -0.367 28.358 28.738 -0.022 0.000 0.902 72 Q HN 0.474 nan 8.270 nan 0.000 0.421 73 R N 0.927 121.434 120.500 0.013 0.000 2.083 73 R HA -0.160 4.180 4.340 0.000 0.000 0.237 73 R C 2.211 178.535 176.300 0.041 0.000 1.137 73 R CA 1.259 57.355 56.100 -0.007 0.000 0.951 73 R CB -0.256 30.023 30.300 -0.036 0.000 0.851 73 R HN 0.234 nan 8.270 nan 0.000 0.434 74 L N 0.184 121.442 121.223 0.059 0.000 2.083 74 L HA -0.158 4.182 4.340 0.000 0.000 0.209 74 L C 2.527 179.447 176.870 0.083 0.000 1.083 74 L CA 1.350 56.227 54.840 0.061 0.000 0.752 74 L CB -0.313 41.783 42.059 0.062 0.000 0.899 74 L HN 0.247 nan 8.230 nan 0.000 0.433 75 S N 0.026 115.808 115.700 0.136 0.000 2.382 75 S HA -0.121 4.349 4.470 0.000 0.000 0.228 75 S C 1.930 176.676 174.600 0.243 0.000 1.027 75 S CA 1.209 59.507 58.200 0.163 0.000 0.991 75 S CB -0.212 63.123 63.200 0.225 0.000 0.823 75 S HN 0.290 nan 8.310 nan 0.000 0.469 76 I N 0.829 121.578 120.570 0.297 0.000 2.202 76 I HA -0.147 4.023 4.170 0.000 0.000 0.242 76 I C 2.664 178.913 176.117 0.221 0.000 1.091 76 I CA 1.038 62.529 61.300 0.318 0.000 1.368 76 I CB -0.445 37.571 38.000 0.025 0.000 1.058 76 I HN 0.282 nan 8.210 nan 0.000 0.410 77 S N 0.910 116.668 115.700 0.097 0.000 2.370 77 S HA -0.230 4.240 4.470 0.000 0.000 0.226 77 S C 2.017 176.622 174.600 0.009 0.000 1.033 77 S CA 1.663 59.891 58.200 0.046 0.000 1.011 77 S CB -0.131 63.083 63.200 0.023 0.000 0.852 77 S HN 0.346 nan 8.310 nan 0.000 0.457 78 K N 0.357 120.749 120.400 -0.013 0.000 2.296 78 K HA 0.126 4.446 4.320 0.000 0.000 0.200 78 K C 1.119 177.548 176.600 -0.285 0.000 1.048 78 K CA 0.496 56.717 56.287 -0.110 0.000 0.966 78 K CB -0.241 32.214 32.500 -0.076 0.000 0.754 78 K HN 0.415 nan 8.250 nan 0.000 0.466 79 G N -0.461 108.215 108.800 -0.206 0.000 2.467 79 G HA2 0.052 4.013 3.960 0.000 0.000 0.257 79 G HA3 0.052 4.013 3.960 0.000 0.000 0.257 79 G C -0.383 174.152 174.900 -0.609 0.000 1.227 79 G CA -0.350 44.475 45.100 -0.458 0.000 0.835 79 G HN 0.274 nan 8.290 nan 0.000 0.556 80 H N 0.602 119.350 119.070 -0.536 0.000 2.516 80 H HA 0.478 5.034 4.556 0.000 0.000 0.284 80 H C 1.198 176.227 175.328 -0.498 0.000 0.999 80 H CA 0.753 56.501 56.048 -0.500 0.000 1.303 80 H CB 0.765 30.034 29.762 -0.822 0.000 1.452 80 H HN 0.653 nan 8.280 nan 0.000 0.530 81 A N 0.326 122.717 122.820 -0.715 0.000 2.556 81 A HA 0.605 4.925 4.320 0.000 0.000 0.294 81 A C -1.823 175.210 177.584 -0.918 0.000 1.091 81 A CA -0.583 51.157 52.037 -0.495 0.000 0.704 81 A CB 1.244 20.220 19.000 -0.041 0.000 1.300 81 A HN 0.106 nan 8.150 nan 0.000 0.406 82 F N 0.227 120.212 119.950 0.059 0.000 2.547 82 F HA 0.624 5.151 4.527 0.000 0.000 0.316 82 F C -0.204 175.643 175.800 0.079 0.000 1.121 82 F CA -0.392 57.653 58.000 0.076 0.000 0.911 82 F CB 2.085 41.176 39.000 0.152 0.000 1.179 82 F HN 0.348 nan 8.300 nan 0.000 0.443 83 I N 4.585 125.272 120.570 0.195 0.000 2.362 83 I HA 0.368 4.539 4.170 0.000 0.000 0.289 83 I C -1.013 175.250 176.117 0.242 0.000 0.994 83 I CA -0.562 60.815 61.300 0.128 0.000 1.158 83 I CB 1.486 39.460 38.000 -0.044 0.000 1.315 83 I HN 0.399 nan 8.210 nan 0.000 0.451 84 L N 7.500 128.895 121.223 0.287 0.000 2.301 84 L HA 0.492 4.832 4.340 0.000 0.000 0.278 84 L C -0.529 176.544 176.870 0.338 0.000 1.022 84 L CA -0.759 54.293 54.840 0.354 0.000 0.854 84 L CB 1.212 43.507 42.059 0.392 0.000 1.226 84 L HN 0.274 nan 8.230 nan 0.000 0.429 85 V N 3.643 123.730 119.914 0.287 0.000 2.481 85 V HA 0.486 4.606 4.120 0.000 0.000 0.286 85 V C -0.103 176.182 176.094 0.318 0.000 1.042 85 V CA -0.492 61.944 62.300 0.226 0.000 0.928 85 V CB 1.244 33.141 31.823 0.124 0.000 0.986 85 V HN 0.547 nan 8.190 nan 0.000 0.462 86 F N 1.591 121.617 119.950 0.126 0.000 2.631 86 F HA 0.829 5.356 4.527 0.001 0.000 0.328 86 F C -0.087 175.767 175.800 0.089 0.000 1.067 86 F CA -1.008 57.053 58.000 0.102 0.000 0.969 86 F CB 1.925 40.979 39.000 0.090 0.000 1.332 86 F HN 0.357 nan 8.300 nan 0.000 0.490 87 S N 0.990 116.726 115.700 0.060 0.000 2.480 87 S HA 0.349 4.820 4.470 0.000 0.000 0.286 87 S C 0.895 175.505 174.600 0.017 0.000 1.180 87 S CA -0.300 57.865 58.200 -0.057 0.000 1.075 87 S CB 1.237 64.461 63.200 0.041 0.000 0.996 87 S HN 1.234 nan 8.310 nan 0.000 0.487 88 V N 3.272 123.117 119.914 -0.116 0.000 3.026 88 V HA -0.028 4.093 4.120 0.000 0.000 0.265 88 V C 1.767 177.921 176.094 0.100 0.000 1.121 88 V CA 2.044 64.382 62.300 0.063 0.000 1.142 88 V CB -1.828 30.004 31.823 0.014 0.000 0.730 88 V HN 0.980 nan 8.190 nan 0.000 0.503 89 T N -3.078 111.515 114.554 0.065 0.000 3.129 89 T HA 0.208 4.558 4.350 0.000 0.000 0.251 89 T C 0.845 175.589 174.700 0.073 0.000 1.117 89 T CA 0.676 62.810 62.100 0.057 0.000 1.034 89 T CB -0.066 68.822 68.868 0.034 0.000 0.968 89 T HN 0.609 nan 8.240 nan 0.000 0.526 90 S N 0.467 116.237 115.700 0.115 0.000 2.620 90 S HA 0.364 4.834 4.470 0.000 0.000 0.244 90 S C 0.647 175.323 174.600 0.126 0.000 1.192 90 S CA -0.880 57.384 58.200 0.107 0.000 1.148 90 S CB 1.240 64.501 63.200 0.101 0.000 1.106 90 S HN 0.376 nan 8.310 nan 0.000 0.474 91 K N 3.072 123.511 120.400 0.067 0.000 2.097 91 K HA -0.153 4.167 4.320 0.000 0.000 0.206 91 K C 1.903 178.501 176.600 -0.004 0.000 1.049 91 K CA 1.659 57.953 56.287 0.012 0.000 0.933 91 K CB -0.136 32.354 32.500 -0.018 0.000 0.717 91 K HN 0.767 nan 8.250 nan 0.000 0.442 92 Q N 0.626 120.436 119.800 0.017 0.000 2.096 92 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 92 Q C 1.872 177.892 176.000 0.034 0.000 0.982 92 Q CA 2.309 58.121 55.803 0.015 0.000 0.850 92 Q CB -0.160 28.590 28.738 0.020 0.000 0.901 92 Q HN 0.464 nan 8.270 nan 0.000 0.422 93 S N 0.117 115.864 115.700 0.079 0.000 2.399 93 S HA -0.171 4.299 4.470 0.000 0.000 0.231 93 S C 1.863 176.536 174.600 0.122 0.000 1.022 93 S CA 1.110 59.388 58.200 0.130 0.000 0.983 93 S CB -0.433 62.885 63.200 0.197 0.000 0.803 93 S HN 0.459 nan 8.310 nan 0.000 0.480 94 L N 1.916 123.148 121.223 0.014 0.000 2.044 94 L HA 0.135 4.475 4.340 0.000 0.000 0.205 94 L C 2.373 179.156 176.870 -0.144 0.000 1.075 94 L CA 1.790 56.481 54.840 -0.247 0.000 0.747 94 L CB -0.989 40.679 42.059 -0.651 0.000 0.903 94 L HN 0.287 nan 8.230 nan 0.000 0.435 95 E N -0.404 119.736 120.200 -0.101 0.000 2.130 95 E HA -0.317 4.033 4.350 0.000 0.000 0.196 95 E C 1.928 178.536 176.600 0.012 0.000 0.998 95 E CA 1.496 57.866 56.400 -0.051 0.000 0.806 95 E CB -0.143 29.532 29.700 -0.042 0.000 0.738 95 E HN 0.627 nan 8.360 nan 0.000 0.459 96 E N 0.526 120.743 120.200 0.028 0.000 2.418 96 E HA -0.104 4.247 4.350 0.000 0.000 0.197 96 E C 1.625 178.265 176.600 0.067 0.000 1.026 96 E CA 0.134 56.559 56.400 0.041 0.000 0.862 96 E CB 0.109 29.836 29.700 0.045 0.000 0.799 96 E HN 0.250 nan 8.360 nan 0.000 0.518 97 L N -0.573 120.720 121.223 0.117 0.000 2.478 97 L HA 0.079 4.419 4.340 0.000 0.000 0.223 97 L C 2.285 179.272 176.870 0.194 0.000 1.140 97 L CA 0.394 55.342 54.840 0.180 0.000 0.842 97 L CB -0.233 42.010 42.059 0.306 0.000 0.953 97 L HN 0.250 nan 8.230 nan 0.000 0.452 98 G N 1.540 110.458 108.800 0.198 0.000 2.514 98 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 98 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 98 G C -0.638 174.294 174.900 0.055 0.000 1.198 98 G CA 0.747 45.970 45.100 0.205 0.000 0.780 98 G HN 0.307 nan 8.290 nan 0.000 0.565 99 P HA -0.053 nan 4.420 nan 0.000 0.215 99 P C 1.877 179.076 177.300 -0.168 0.000 1.153 99 P CA 0.509 63.560 63.100 -0.082 0.000 0.853 99 P CB -0.015 31.635 31.700 -0.083 0.000 0.788 100 I N -2.036 118.411 120.570 -0.206 0.000 2.315 100 I HA -0.220 3.950 4.170 0.000 0.000 0.248 100 I C 2.258 178.155 176.117 -0.366 0.000 1.117 100 I CA 1.185 62.260 61.300 -0.374 0.000 1.404 100 I CB -0.784 36.877 38.000 -0.565 0.000 1.071 100 I HN -0.129 nan 8.210 nan 0.000 0.419 101 Y N 1.648 121.697 120.300 -0.418 0.000 2.128 101 Y HA -0.355 4.195 4.550 0.000 0.000 0.284 101 Y C 2.608 178.209 175.900 -0.497 0.000 1.154 101 Y CA 2.586 60.337 58.100 -0.582 0.000 1.149 101 Y CB -0.509 37.283 38.460 -1.114 0.000 0.976 101 Y HN 0.187 nan 8.280 nan 0.000 0.505 102 K N -0.213 119.949 120.400 -0.396 0.000 2.074 102 K HA -0.234 4.086 4.320 0.000 0.000 0.209 102 K C 2.019 178.392 176.600 -0.378 0.000 1.048 102 K CA 1.861 57.928 56.287 -0.367 0.000 0.926 102 K CB -0.541 31.858 32.500 -0.168 0.000 0.713 102 K HN 0.412 nan 8.250 nan 0.000 0.444 103 L N 1.167 122.182 121.223 -0.348 0.000 2.109 103 L HA -0.002 4.338 4.340 0.000 0.000 0.207 103 L C 1.930 178.578 176.870 -0.369 0.000 1.086 103 L CA 1.368 56.020 54.840 -0.313 0.000 0.760 103 L CB -0.219 41.666 42.059 -0.289 0.000 0.910 103 L HN 0.274 nan 8.230 nan 0.000 0.437 104 I N -0.983 119.288 120.570 -0.497 0.000 2.163 104 I HA -0.287 3.883 4.170 0.000 0.000 0.243 104 I C 2.361 178.196 176.117 -0.469 0.000 1.085 104 I CA 1.642 62.597 61.300 -0.576 0.000 1.347 104 I CB -0.442 37.108 38.000 -0.750 0.000 1.044 104 I HN 0.278 nan 8.210 nan 0.000 0.408 105 V N -1.799 117.778 119.914 -0.562 0.000 2.515 105 V HA -0.228 3.892 4.120 0.000 0.000 0.250 105 V C 2.124 178.043 176.094 -0.292 0.000 1.058 105 V CA 1.328 63.347 62.300 -0.468 0.000 1.064 105 V CB -1.030 30.401 31.823 -0.654 0.000 0.675 105 V HN 0.439 nan 8.190 nan 0.000 0.461 106 Q N 0.134 119.767 119.800 -0.278 0.000 2.049 106 Q HA 0.046 4.387 4.340 0.000 0.000 0.198 106 Q C 2.334 178.246 176.000 -0.146 0.000 0.971 106 Q CA 2.048 57.739 55.803 -0.186 0.000 0.833 106 Q CB -0.191 28.444 28.738 -0.173 0.000 0.896 106 Q HN 0.651 nan 8.270 nan 0.000 0.434 107 I N 0.595 121.068 120.570 -0.162 0.000 2.286 107 I HA -0.216 3.954 4.170 0.000 0.000 0.245 107 I C 1.712 177.782 176.117 -0.078 0.000 1.104 107 I CA 0.881 62.114 61.300 -0.111 0.000 1.397 107 I CB -0.007 37.925 38.000 -0.113 0.000 1.072 107 I HN 0.007 nan 8.210 nan 0.000 0.417 108 K N 0.620 120.962 120.400 -0.095 0.000 2.444 108 K HA 0.190 4.510 4.320 0.000 0.000 0.193 108 K C 1.406 177.981 176.600 -0.041 0.000 1.024 108 K CA 0.830 57.094 56.287 -0.040 0.000 1.077 108 K CB 0.289 32.782 32.500 -0.012 0.000 0.833 108 K HN 0.463 nan 8.250 nan 0.000 0.517 109 G N 0.898 109.655 108.800 -0.072 0.000 2.454 109 G HA2 -0.265 3.695 3.960 0.000 0.000 0.225 109 G HA3 -0.265 3.695 3.960 0.000 0.000 0.225 109 G C 0.209 175.069 174.900 -0.066 0.000 1.138 109 G CA 0.466 45.531 45.100 -0.058 0.000 0.667 109 G HN 0.437 nan 8.290 nan 0.000 0.512 110 S N -1.811 113.852 115.700 -0.063 0.000 2.543 110 S HA 0.513 4.984 4.470 0.000 0.000 0.273 110 S C 0.715 175.283 174.600 -0.052 0.000 1.152 110 S CA 0.757 58.923 58.200 -0.057 0.000 0.910 110 S CB 1.574 64.764 63.200 -0.017 0.000 1.105 110 S HN 1.551 nan 8.310 nan 0.000 0.465 111 V N 4.083 123.956 119.914 -0.068 0.000 2.568 111 V HA -0.077 4.043 4.120 0.000 0.000 0.253 111 V C 1.848 177.973 176.094 0.052 0.000 1.072 111 V CA 2.563 64.852 62.300 -0.018 0.000 1.084 111 V CB -0.535 31.317 31.823 0.047 0.000 0.676 111 V HN 0.936 nan 8.190 nan 0.000 0.469 112 E N -0.791 119.436 120.200 0.045 0.000 2.478 112 E HA -0.114 4.236 4.350 0.000 0.000 0.198 112 E C 1.092 177.727 176.600 0.058 0.000 1.046 112 E CA 0.819 57.253 56.400 0.058 0.000 0.870 112 E CB 0.037 29.765 29.700 0.047 0.000 0.818 112 E HN 0.643 nan 8.360 nan 0.000 0.527 113 D N 0.171 120.604 120.400 0.055 0.000 2.398 113 D HA 0.059 4.699 4.640 0.000 0.000 0.210 113 D C 0.483 176.839 176.300 0.093 0.000 1.094 113 D CA 0.230 54.267 54.000 0.062 0.000 0.839 113 D CB 0.743 41.571 40.800 0.046 0.000 0.963 113 D HN 0.157 nan 8.370 nan 0.000 0.506 114 I N -2.186 118.455 120.570 0.117 0.000 2.894 114 I HA 0.514 4.685 4.170 0.000 0.000 0.302 114 I C -3.165 173.061 176.117 0.182 0.000 1.188 114 I CA -2.796 58.606 61.300 0.170 0.000 1.014 114 I CB 1.478 39.622 38.000 0.239 0.000 1.242 114 I HN -0.399 nan 8.210 nan 0.000 0.430 115 P HA 0.334 nan 4.420 nan 0.000 0.267 115 P C -0.803 176.629 177.300 0.220 0.000 1.209 115 P CA 0.037 63.242 63.100 0.174 0.000 0.763 115 P CB 0.770 32.567 31.700 0.162 0.000 0.816 116 V N 5.451 125.493 119.914 0.213 0.000 2.525 116 V HA 0.433 4.553 4.120 0.000 0.000 0.299 116 V C -0.149 176.079 176.094 0.222 0.000 1.034 116 V CA -0.316 62.141 62.300 0.261 0.000 0.863 116 V CB 1.818 33.807 31.823 0.276 0.000 0.999 116 V HN 0.496 nan 8.190 nan 0.000 0.423 117 M N 5.296 125.018 119.600 0.204 0.000 2.197 117 M HA 0.482 4.962 4.480 0.000 0.000 0.301 117 M C -1.170 175.268 176.300 0.230 0.000 0.987 117 M CA -0.780 54.620 55.300 0.167 0.000 0.921 117 M CB 2.141 34.765 32.600 0.039 0.000 1.569 117 M HN 0.518 nan 8.290 nan 0.000 0.431 118 L N 5.079 126.495 121.223 0.322 0.000 2.331 118 L HA 0.493 4.833 4.340 0.000 0.000 0.278 118 L C -1.060 176.045 176.870 0.392 0.000 1.106 118 L CA 0.014 55.120 54.840 0.443 0.000 0.824 118 L CB 0.965 43.337 42.059 0.521 0.000 1.142 118 L HN 0.480 nan 8.230 nan 0.000 0.443 119 V N 4.891 124.999 119.914 0.325 0.000 2.443 119 V HA 0.535 4.656 4.120 0.000 0.000 0.293 119 V C 0.483 176.510 176.094 -0.111 0.000 1.021 119 V CA -0.468 61.858 62.300 0.044 0.000 0.848 119 V CB 1.444 33.234 31.823 -0.055 0.000 0.998 119 V HN 0.909 nan 8.190 nan 0.000 0.424 120 G N 3.078 111.727 108.800 -0.253 0.000 2.457 120 G HA2 0.363 4.323 3.960 0.000 0.000 0.316 120 G HA3 0.363 4.323 3.960 0.000 0.000 0.316 120 G C -0.291 174.354 174.900 -0.425 0.000 1.030 120 G CA -0.238 44.368 45.100 -0.822 0.000 1.073 120 G HN 0.621 nan 8.290 nan 0.000 0.430 121 N N 1.263 119.725 118.700 -0.397 0.000 2.458 121 N HA 0.315 5.055 4.740 0.000 0.000 0.271 121 N C 0.623 176.053 175.510 -0.133 0.000 1.210 121 N CA -0.519 52.424 53.050 -0.179 0.000 0.978 121 N CB 0.521 38.945 38.487 -0.105 0.000 1.206 121 N HN 0.494 nan 8.380 nan 0.000 0.536 122 K N -0.275 120.091 120.400 -0.056 0.000 3.251 122 K HA -0.168 4.152 4.320 0.000 0.000 0.282 122 K C 0.661 177.239 176.600 -0.036 0.000 1.201 122 K CA 0.761 57.029 56.287 -0.032 0.000 0.827 122 K CB -2.649 29.835 32.500 -0.027 0.000 1.286 122 K HN 0.704 nan 8.250 nan 0.000 0.503 123 C N -0.599 118.679 119.300 -0.036 0.000 2.511 123 C HA -0.014 4.446 4.460 0.000 0.000 0.277 123 C C 1.931 176.871 174.990 -0.082 0.000 1.451 123 C CA 0.554 59.545 59.018 -0.045 0.000 1.735 123 C CB -0.628 27.099 27.740 -0.022 0.000 1.704 123 C HN 0.570 nan 8.230 nan 0.000 0.571 124 D N 0.271 120.628 120.400 -0.072 0.000 2.348 124 D HA -0.076 4.564 4.640 0.000 0.000 0.216 124 D C 0.263 176.534 176.300 -0.049 0.000 0.970 124 D CA 0.610 54.564 54.000 -0.076 0.000 0.889 124 D CB -0.292 40.477 40.800 -0.052 0.000 0.912 124 D HN 0.576 nan 8.370 nan 0.000 0.524 125 E N 0.924 121.104 120.200 -0.033 0.000 2.331 125 E HA 0.093 4.443 4.350 0.000 0.000 0.272 125 E C 1.069 177.659 176.600 -0.017 0.000 1.036 125 E CA 0.061 56.450 56.400 -0.019 0.000 0.864 125 E CB 1.776 31.470 29.700 -0.009 0.000 1.035 125 E HN 0.226 nan 8.360 nan 0.000 0.408 126 T N -0.738 113.808 114.554 -0.013 0.000 3.044 126 T HA -0.026 4.324 4.350 0.000 0.000 0.255 126 T C 0.717 175.416 174.700 -0.002 0.000 1.073 126 T CA 0.094 62.188 62.100 -0.011 0.000 1.125 126 T CB 0.308 69.169 68.868 -0.012 0.000 0.908 126 T HN 0.110 nan 8.240 nan 0.000 0.480 127 Q N 2.317 122.118 119.800 0.002 0.000 2.681 127 Q HA 0.394 4.734 4.340 0.000 0.000 0.222 127 Q C -0.452 175.557 176.000 0.014 0.000 1.258 127 Q CA 0.112 55.919 55.803 0.007 0.000 1.014 127 Q CB 0.461 29.203 28.738 0.007 0.000 1.384 127 Q HN 0.542 nan 8.270 nan 0.000 0.570 128 R N 0.544 121.055 120.500 0.018 0.000 2.457 128 R HA 0.229 4.569 4.340 0.000 0.000 0.284 128 R C 0.796 177.117 176.300 0.035 0.000 1.024 128 R CA -0.266 55.854 56.100 0.033 0.000 1.025 128 R CB 1.160 31.483 30.300 0.038 0.000 1.063 128 R HN 0.439 nan 8.270 nan 0.000 0.493 129 E N 0.596 120.827 120.200 0.051 0.000 2.364 129 E HA 0.055 4.405 4.350 0.000 0.000 0.196 129 E C -0.310 176.316 176.600 0.043 0.000 0.990 129 E CA 0.363 56.788 56.400 0.042 0.000 0.886 129 E CB 0.891 30.617 29.700 0.044 0.000 0.866 129 E HN 0.195 nan 8.360 nan 0.000 0.493 130 V N 2.755 122.721 119.914 0.087 0.000 2.444 130 V HA 0.162 4.282 4.120 0.000 0.000 0.294 130 V C -0.425 175.721 176.094 0.087 0.000 1.022 130 V CA -0.958 61.392 62.300 0.084 0.000 0.850 130 V CB 1.701 33.636 31.823 0.188 0.000 0.992 130 V HN 0.002 nan 8.190 nan 0.000 0.426 131 D N 2.621 123.039 120.400 0.030 0.000 2.339 131 D HA 0.182 4.822 4.640 0.000 0.000 0.245 131 D C 1.338 177.663 176.300 0.040 0.000 1.115 131 D CA -0.073 53.945 54.000 0.030 0.000 0.917 131 D CB 1.678 42.477 40.800 -0.001 0.000 1.192 131 D HN 0.519 nan 8.370 nan 0.000 0.428 132 T N 1.374 115.972 114.554 0.073 0.000 2.665 132 T HA -0.200 4.151 4.350 0.000 0.000 0.268 132 T C 1.810 176.504 174.700 -0.010 0.000 1.035 132 T CA 1.239 63.405 62.100 0.110 0.000 1.151 132 T CB 0.009 68.971 68.868 0.155 0.000 0.862 132 T HN 0.338 nan 8.240 nan 0.000 0.438 133 R N 0.735 121.222 120.500 -0.022 0.000 2.120 133 R HA -0.052 4.289 4.340 0.000 0.000 0.234 133 R C 2.513 178.731 176.300 -0.136 0.000 1.123 133 R CA 1.188 57.249 56.100 -0.064 0.000 0.975 133 R CB -0.172 30.105 30.300 -0.039 0.000 0.866 133 R HN 0.585 nan 8.270 nan 0.000 0.446 134 E N 0.500 120.616 120.200 -0.140 0.000 2.072 134 E HA -0.129 4.221 4.350 0.000 0.000 0.191 134 E C 2.060 178.469 176.600 -0.319 0.000 0.985 134 E CA 1.054 57.338 56.400 -0.193 0.000 0.801 134 E CB -0.067 29.541 29.700 -0.153 0.000 0.750 134 E HN 0.326 nan 8.360 nan 0.000 0.452 135 A N 1.289 123.883 122.820 -0.377 0.000 1.933 135 A HA -0.250 4.071 4.320 0.000 0.000 0.218 135 A C 2.058 179.101 177.584 -0.901 0.000 1.175 135 A CA 1.350 52.989 52.037 -0.662 0.000 0.628 135 A CB -0.439 18.146 19.000 -0.692 0.000 0.814 135 A HN 0.163 nan 8.150 nan 0.000 0.444 136 Q N -0.663 118.688 119.800 -0.747 0.000 2.096 136 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 136 Q C 2.400 178.221 176.000 -0.297 0.000 0.982 136 Q CA 1.517 57.046 55.803 -0.456 0.000 0.850 136 Q CB -0.390 28.243 28.738 -0.175 0.000 0.901 136 Q HN 0.704 nan 8.270 nan 0.000 0.422 137 A N 0.095 122.746 122.820 -0.282 0.000 1.930 137 A HA -0.127 4.193 4.320 0.000 0.000 0.217 137 A C 2.303 179.701 177.584 -0.310 0.000 1.175 137 A CA 1.193 53.090 52.037 -0.234 0.000 0.627 137 A CB -0.617 18.262 19.000 -0.201 0.000 0.815 137 A HN 0.216 nan 8.150 nan 0.000 0.443 138 V N -0.092 119.554 119.914 -0.447 0.000 2.287 138 V HA -0.283 3.837 4.120 0.000 0.000 0.248 138 V C 3.051 178.805 176.094 -0.566 0.000 1.053 138 V CA 2.095 64.001 62.300 -0.656 0.000 1.027 138 V CB -1.211 30.110 31.823 -0.836 0.000 0.646 138 V HN 0.615 nan 8.190 nan 0.000 0.447 139 A N -1.149 121.463 122.820 -0.346 0.000 1.930 139 A HA -0.243 4.077 4.320 0.000 0.000 0.217 139 A C 2.178 179.764 177.584 0.003 0.000 1.175 139 A CA 1.678 53.673 52.037 -0.070 0.000 0.627 139 A CB -0.438 18.588 19.000 0.043 0.000 0.815 139 A HN 0.622 nan 8.150 nan 0.000 0.443 140 Q N -0.617 119.149 119.800 -0.057 0.000 2.061 140 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 140 Q C 1.914 177.917 176.000 0.004 0.000 0.984 140 Q CA 1.476 57.271 55.803 -0.014 0.000 0.846 140 Q CB -0.167 28.545 28.738 -0.044 0.000 0.902 140 Q HN 0.592 nan 8.270 nan 0.000 0.421 141 E N -0.469 119.696 120.200 -0.059 0.000 2.152 141 E HA -0.146 4.205 4.350 0.000 0.000 0.192 141 E C 1.446 178.138 176.600 0.153 0.000 0.983 141 E CA 0.693 57.087 56.400 -0.010 0.000 0.818 141 E CB -0.038 29.598 29.700 -0.105 0.000 0.758 141 E HN 0.482 nan 8.360 nan 0.000 0.467 142 W N 1.137 122.366 121.300 -0.119 0.000 3.180 142 W HA 0.096 4.756 4.660 0.000 0.000 0.254 142 W C 0.374 176.933 176.519 0.067 0.000 1.318 142 W CA -0.041 57.228 57.345 -0.126 0.000 1.608 142 W CB -0.152 29.025 29.460 -0.471 0.000 1.124 142 W HN 0.051 nan 8.180 nan 0.000 0.694 143 K N -0.702 119.847 120.400 0.249 0.000 3.077 143 K HA -0.238 4.082 4.320 0.000 0.000 0.264 143 K C 0.229 176.955 176.600 0.209 0.000 1.008 143 K CA 0.806 57.206 56.287 0.187 0.000 0.740 143 K CB -2.349 30.246 32.500 0.158 0.000 1.273 143 K HN 0.215 nan 8.250 nan 0.000 0.477 144 C N -3.161 116.281 119.300 0.237 0.000 3.028 144 C HA 0.895 5.355 4.460 0.000 0.000 0.338 144 C C 0.705 175.821 174.990 0.210 0.000 1.366 144 C CA -0.515 58.649 59.018 0.243 0.000 1.610 144 C CB 1.584 29.523 27.740 0.330 0.000 2.063 144 C HN 0.442 nan 8.230 nan 0.000 0.463 145 A N 0.269 123.210 122.820 0.201 0.000 2.271 145 A HA 0.839 5.159 4.320 0.000 0.000 0.288 145 A C -1.024 176.719 177.584 0.266 0.000 1.094 145 A CA -0.260 51.886 52.037 0.182 0.000 0.828 145 A CB 0.516 19.582 19.000 0.111 0.000 1.091 145 A HN 1.516 nan 8.150 nan 0.000 0.493 146 F N 0.317 120.305 119.950 0.064 0.000 2.581 146 F HA 0.717 5.244 4.527 0.000 0.000 0.311 146 F C -0.811 175.014 175.800 0.042 0.000 1.113 146 F CA -0.909 57.133 58.000 0.070 0.000 0.935 146 F CB 1.897 40.938 39.000 0.069 0.000 1.232 146 F HN 0.675 nan 8.300 nan 0.000 0.445 147 M N 4.564 123.529 119.600 -1.059 0.000 2.470 147 M HA 0.409 4.890 4.480 0.000 0.000 0.285 147 M C -1.816 173.887 176.300 -0.995 0.000 1.213 147 M CA -0.325 54.432 55.300 -0.905 0.000 0.901 147 M CB 2.419 34.767 32.600 -0.420 0.000 1.718 147 M HN 0.694 nan 8.290 nan 0.000 0.469 148 E N 2.057 121.882 120.200 -0.624 0.000 2.216 148 E HA 0.519 4.869 4.350 0.000 0.000 0.279 148 E C -0.857 175.698 176.600 -0.074 0.000 0.997 148 E CA -0.355 55.894 56.400 -0.253 0.000 0.817 148 E CB 1.884 31.569 29.700 -0.025 0.000 1.096 148 E HN 0.697 nan 8.360 nan 0.000 0.393 149 T N -1.142 113.393 114.554 -0.032 0.000 2.906 149 T HA 0.484 4.834 4.350 0.000 0.000 0.295 149 T C -0.471 174.302 174.700 0.122 0.000 1.075 149 T CA -0.925 61.210 62.100 0.058 0.000 1.005 149 T CB 1.802 70.643 68.868 -0.045 0.000 1.136 149 T HN 0.206 nan 8.240 nan 0.000 0.498 150 S N 0.043 115.861 115.700 0.196 0.000 2.745 150 S HA 0.580 5.051 4.470 0.000 0.000 0.283 150 S C 1.276 175.941 174.600 0.107 0.000 1.170 150 S CA -0.164 58.104 58.200 0.113 0.000 1.119 150 S CB 0.270 63.524 63.200 0.090 0.000 1.035 150 S HN 1.101 nan 8.310 nan 0.000 0.483 151 A N 5.051 127.916 122.820 0.074 0.000 1.917 151 A HA -0.128 4.193 4.320 0.000 0.000 0.219 151 A C 2.047 179.681 177.584 0.083 0.000 1.182 151 A CA 1.936 54.022 52.037 0.082 0.000 0.633 151 A CB -0.557 18.487 19.000 0.074 0.000 0.819 151 A HN 0.813 nan 8.150 nan 0.000 0.448 152 K N -1.413 119.029 120.400 0.069 0.000 2.063 152 K HA -0.115 4.206 4.320 0.000 0.000 0.208 152 K C 1.334 177.972 176.600 0.063 0.000 1.048 152 K CA 1.648 57.971 56.287 0.061 0.000 0.928 152 K CB -0.149 32.375 32.500 0.039 0.000 0.713 152 K HN 0.378 nan 8.250 nan 0.000 0.442 153 M N 0.629 120.273 119.600 0.072 0.000 2.428 153 M HA 0.028 4.508 4.480 0.000 0.000 0.239 153 M C 0.217 176.583 176.300 0.111 0.000 1.121 153 M CA 0.238 55.585 55.300 0.078 0.000 1.019 153 M CB -0.509 32.129 32.600 0.062 0.000 1.485 153 M HN 0.175 nan 8.290 nan 0.000 0.484 154 N N 0.914 119.682 118.700 0.113 0.000 2.735 154 N HA -0.261 4.479 4.740 0.000 0.000 0.248 154 N C -0.981 174.608 175.510 0.132 0.000 1.083 154 N CA 0.347 53.463 53.050 0.110 0.000 0.703 154 N CB -1.606 36.932 38.487 0.086 0.000 1.005 154 N HN 0.471 nan 8.380 nan 0.000 0.550 155 Y N 1.256 121.568 120.300 0.020 0.000 2.350 155 Y HA 0.407 4.958 4.550 0.000 0.000 0.340 155 Y C 0.969 176.865 175.900 -0.006 0.000 1.006 155 Y CA -0.410 57.693 58.100 0.005 0.000 1.166 155 Y CB 0.421 38.876 38.460 -0.007 0.000 1.168 155 Y HN 0.231 nan 8.280 nan 0.000 0.502 156 N N 2.907 121.277 118.700 -0.551 0.000 2.741 156 N HA -0.231 4.509 4.740 0.000 0.000 0.251 156 N C 0.610 176.017 175.510 -0.172 0.000 1.112 156 N CA 1.167 53.955 53.050 -0.436 0.000 0.750 156 N CB -1.252 36.890 38.487 -0.575 0.000 1.119 156 N HN 0.510 nan 8.380 nan 0.000 0.561 157 V N 0.150 120.040 119.914 -0.040 0.000 2.302 157 V HA -0.138 3.982 4.120 0.000 0.000 0.243 157 V C 2.376 178.578 176.094 0.180 0.000 1.036 157 V CA 2.060 64.414 62.300 0.089 0.000 1.020 157 V CB -0.260 31.663 31.823 0.166 0.000 0.657 157 V HN 0.392 nan 8.190 nan 0.000 0.453 158 K N 0.330 120.856 120.400 0.210 0.000 2.057 158 K HA -0.251 4.069 4.320 0.000 0.000 0.207 158 K C 1.992 178.657 176.600 0.109 0.000 1.049 158 K CA 1.970 58.424 56.287 0.279 0.000 0.931 158 K CB -0.082 32.549 32.500 0.218 0.000 0.714 158 K HN 0.455 nan 8.250 nan 0.000 0.440 159 E N 0.830 121.028 120.200 -0.003 0.000 2.153 159 E HA -0.179 4.172 4.350 0.000 0.000 0.194 159 E C 1.733 178.261 176.600 -0.122 0.000 0.988 159 E CA 0.931 57.290 56.400 -0.068 0.000 0.811 159 E CB -0.211 29.411 29.700 -0.131 0.000 0.746 159 E HN 0.241 nan 8.360 nan 0.000 0.466 160 L N -0.098 121.014 121.223 -0.186 0.000 1.989 160 L HA -0.153 4.187 4.340 0.000 0.000 0.211 160 L C 1.794 178.402 176.870 -0.437 0.000 1.071 160 L CA 1.827 56.465 54.840 -0.336 0.000 0.749 160 L CB -0.705 41.084 42.059 -0.451 0.000 0.890 160 L HN 0.065 nan 8.230 nan 0.000 0.431 161 F N -0.463 119.279 119.950 -0.346 0.000 2.146 161 F HA -0.176 4.351 4.527 0.000 0.000 0.298 161 F C 2.714 178.398 175.800 -0.194 0.000 1.096 161 F CA 1.548 59.309 58.000 -0.398 0.000 1.275 161 F CB -0.781 37.636 39.000 -0.972 0.000 1.008 161 F HN 0.228 nan 8.300 nan 0.000 0.480 162 Q N 0.812 120.621 119.800 0.014 0.000 2.084 162 Q HA -0.221 4.120 4.340 0.000 0.000 0.202 162 Q C 2.057 178.041 176.000 -0.027 0.000 0.978 162 Q CA 1.826 57.639 55.803 0.016 0.000 0.844 162 Q CB -0.366 28.389 28.738 0.027 0.000 0.898 162 Q HN 0.293 nan 8.270 nan 0.000 0.426 163 E N -0.410 119.753 120.200 -0.062 0.000 2.077 163 E HA -0.148 4.202 4.350 0.000 0.000 0.193 163 E C 1.754 178.323 176.600 -0.052 0.000 0.989 163 E CA 0.989 57.353 56.400 -0.060 0.000 0.800 163 E CB -0.549 29.104 29.700 -0.080 0.000 0.746 163 E HN 0.388 nan 8.360 nan 0.000 0.452 164 L N 0.052 121.226 121.223 -0.081 0.000 2.046 164 L HA -0.104 4.236 4.340 0.000 0.000 0.208 164 L C 2.218 179.085 176.870 -0.005 0.000 1.077 164 L CA 1.573 56.386 54.840 -0.045 0.000 0.747 164 L CB -0.395 41.606 42.059 -0.096 0.000 0.896 164 L HN 0.245 nan 8.230 nan 0.000 0.432 165 L N -1.534 119.675 121.223 -0.023 0.000 2.093 165 L HA -0.193 4.148 4.340 0.000 0.000 0.208 165 L C 2.289 179.103 176.870 -0.093 0.000 1.085 165 L CA 1.536 56.324 54.840 -0.086 0.000 0.755 165 L CB -0.945 41.068 42.059 -0.077 0.000 0.904 165 L HN 0.252 nan 8.230 nan 0.000 0.435 166 T N 0.266 114.790 114.554 -0.050 0.000 2.833 166 T HA -0.110 4.240 4.350 0.000 0.000 0.269 166 T C 1.929 176.615 174.700 -0.023 0.000 1.054 166 T CA 0.992 63.069 62.100 -0.038 0.000 1.135 166 T CB -0.146 68.707 68.868 -0.024 0.000 0.869 166 T HN 0.219 nan 8.240 nan 0.000 0.466 167 L N 0.595 121.814 121.223 -0.007 0.000 2.275 167 L HA 0.050 4.391 4.340 0.000 0.000 0.215 167 L C 1.183 178.070 176.870 0.028 0.000 1.119 167 L CA 0.423 55.276 54.840 0.022 0.000 0.790 167 L CB -0.318 41.769 42.059 0.046 0.000 0.919 167 L HN 0.164 nan 8.230 nan 0.000 0.443 168 E N 0.574 120.775 120.200 0.002 0.000 2.299 168 E HA -0.038 4.312 4.350 0.000 0.000 0.272 168 E C 1.069 177.654 176.600 -0.024 0.000 1.043 168 E CA 0.240 56.640 56.400 0.000 0.000 0.895 168 E CB 0.865 30.499 29.700 -0.110 0.000 1.011 168 E HN 0.183 nan 8.360 nan 0.000 0.432 169 T N 1.497 116.054 114.554 0.006 0.000 3.065 169 T HA 0.121 4.471 4.350 0.000 0.000 0.252 169 T C 1.276 175.971 174.700 -0.008 0.000 1.099 169 T CA 0.139 62.238 62.100 -0.001 0.000 1.063 169 T CB 0.078 68.955 68.868 0.014 0.000 0.948 169 T HN 0.390 nan 8.240 nan 0.000 0.506 170 R N 0.406 120.904 120.500 -0.004 0.000 2.276 170 R HA 0.317 4.657 4.340 0.000 0.000 0.196 170 R C 0.576 176.857 176.300 -0.031 0.000 0.961 170 R CA 0.275 56.371 56.100 -0.006 0.000 1.024 170 R CB 0.271 30.579 30.300 0.014 0.000 0.940 170 R HN 0.306 nan 8.270 nan 0.000 0.480 171 R N -0.020 120.440 120.500 -0.066 0.000 2.808 171 R HA 0.228 4.569 4.340 0.000 0.000 0.272 171 R C -1.192 175.047 176.300 -0.102 0.000 0.995 171 R CA -1.042 55.002 56.100 -0.093 0.000 0.917 171 R CB 1.307 31.515 30.300 -0.154 0.000 1.217 171 R HN -0.163 nan 8.270 nan 0.000 0.471 172 N N 2.269 120.919 118.700 -0.084 0.000 2.546 172 N HA 0.297 5.037 4.740 0.000 0.000 0.238 172 N C -1.144 174.313 175.510 -0.088 0.000 0.984 172 N CA -0.080 52.925 53.050 -0.075 0.000 0.935 172 N CB 0.716 39.175 38.487 -0.047 0.000 1.122 172 N HN 0.478 nan 8.380 nan 0.000 0.510 173 M N 1.115 120.646 119.600 -0.115 0.000 2.528 173 M HA 0.428 4.908 4.480 0.000 0.000 0.321 173 M C -0.456 175.805 176.300 -0.066 0.000 1.153 173 M CA -0.734 54.499 55.300 -0.112 0.000 0.951 173 M CB 2.072 34.549 32.600 -0.205 0.000 1.705 173 M HN 0.411 nan 8.290 nan 0.000 0.451 174 S N 1.098 116.778 115.700 -0.034 0.000 2.541 174 S HA 0.537 5.007 4.470 0.000 0.000 0.271 174 S C 0.326 174.939 174.600 0.022 0.000 1.133 174 S CA -0.750 57.447 58.200 -0.005 0.000 0.876 174 S CB 1.311 64.507 63.200 -0.006 0.000 1.105 174 S HN 0.822 nan 8.310 nan 0.000 0.470 175 L N 2.417 123.672 121.223 0.052 0.000 2.291 175 L HA 0.089 4.429 4.340 0.000 0.000 0.214 175 L C 1.807 178.698 176.870 0.036 0.000 1.120 175 L CA 1.013 55.899 54.840 0.076 0.000 0.799 175 L CB -1.392 40.748 42.059 0.135 0.000 0.925 175 L HN 0.849 nan 8.230 nan 0.000 0.446 176 N N 0.000 118.714 118.700 0.023 0.000 1.763 176 N HA 0.000 4.740 4.740 0.000 0.000 0.220 176 N CA 0.000 53.056 53.050 0.009 0.000 0.885 176 N CB 0.000 38.491 38.487 0.007 0.000 1.341 176 N HN 0.000 nan 8.380 nan 0.000 0.667