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 2o2y_1_D DATA FIRST_RESID 15 DATA SEQUENCE DICFIAGIGD TNGYGWGIAK ELSKRNVKII FGIWPPVYNI FMKNYKNGKF DATA SEQUENCE DNDMIIDKDK KMNILDMLPF DASFDTANDI DEETKNNKRY NMLQNYTIED DATA SEQUENCE VANLIHQKYG KINMLVHSLA NAKEVQKDLL NTSRKGYLDA LSKSSYSLIS DATA SEQUENCE LCKYFVNIMK PQSSIISLTY HASQKVVPGY GGGMSSAKAA LESDTRVLAY DATA SEQUENCE HLGRNYNIRI NTISAGPLKS RAATAIXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXYT FIDYAIEYSE KYAPLRQKLL STDIGSVASF DATA SEQUENCE LLSRESRAIT GQTIYVDNGL NIMFLPDDIY 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.289 176.300 -0.019 0.000 2.045 15 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 15 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 16 I N 1.135 121.699 120.570 -0.010 0.000 2.533 16 I HA 0.443 4.612 4.170 -0.002 0.000 0.290 16 I C -0.630 175.496 176.117 0.015 0.000 1.056 16 I CA -0.877 60.413 61.300 -0.016 0.000 1.057 16 I CB 2.375 40.367 38.000 -0.014 0.000 1.240 16 I HN 0.335 nan 8.210 nan 0.000 0.423 17 C N 6.820 126.130 119.300 0.016 0.000 2.369 17 C HA 0.556 5.014 4.460 -0.002 0.000 0.322 17 C C -0.516 174.542 174.990 0.114 0.000 1.258 17 C CA -0.555 58.488 59.018 0.042 0.000 1.487 17 C CB 0.725 28.465 27.740 -0.001 0.000 2.165 17 C HN 0.629 nan 8.230 nan 0.000 0.483 18 F N 7.052 126.972 119.950 -0.050 0.000 2.411 18 F HA 0.666 5.192 4.527 -0.002 0.000 0.350 18 F C -0.205 175.519 175.800 -0.126 0.000 1.114 18 F CA -1.115 56.842 58.000 -0.073 0.000 1.135 18 F CB 0.561 39.497 39.000 -0.106 0.000 1.120 18 F HN 0.472 nan 8.300 nan 0.000 0.495 19 I N 6.693 126.918 120.570 -0.575 0.000 2.390 19 I HA 0.395 4.564 4.170 -0.002 0.000 0.283 19 I C -0.366 175.217 176.117 -0.890 0.000 1.016 19 I CA -0.745 60.223 61.300 -0.552 0.000 1.151 19 I CB 1.129 38.992 38.000 -0.230 0.000 1.293 19 I HN 0.723 nan 8.210 nan 0.000 0.458 20 A N 4.684 126.947 122.820 -0.928 0.000 2.260 20 A HA 0.724 5.043 4.320 -0.002 0.000 0.308 20 A C 0.732 178.070 177.584 -0.411 0.000 1.254 20 A CA 0.007 51.572 52.037 -0.787 0.000 0.874 20 A CB 0.540 19.077 19.000 -0.770 0.000 1.153 20 A HN 1.090 nan 8.150 nan 0.000 0.527 21 G N 1.889 110.529 108.800 -0.266 0.000 2.455 21 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.169 21 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.169 21 G C -0.493 174.273 174.900 -0.224 0.000 1.074 21 G CA -0.237 44.739 45.100 -0.207 0.000 0.796 21 G HN 0.725 nan 8.290 nan 0.000 0.489 22 I N 0.610 121.011 120.570 -0.281 0.000 2.378 22 I HA 0.602 4.771 4.170 -0.002 0.000 0.291 22 I C 1.295 177.233 176.117 -0.298 0.000 0.992 22 I CA 0.100 61.185 61.300 -0.359 0.000 1.154 22 I CB 1.915 39.489 38.000 -0.711 0.000 1.315 22 I HN 0.185 nan 8.210 nan 0.000 0.448 23 G N 3.858 112.558 108.800 -0.167 0.000 2.945 23 G HA2 0.276 4.234 3.960 -0.002 0.000 0.225 23 G HA3 0.276 4.234 3.960 -0.002 0.000 0.225 23 G C -0.472 174.515 174.900 0.146 0.000 1.046 23 G CA 0.205 45.285 45.100 -0.034 0.000 0.842 23 G HN 0.699 nan 8.290 nan 0.000 0.543 24 D N -2.905 117.528 120.400 0.055 0.000 2.804 24 D HA 0.148 4.787 4.640 -0.002 0.000 0.309 24 D C 0.609 176.670 176.300 -0.399 0.000 1.311 24 D CA 0.157 54.105 54.000 -0.086 0.000 0.765 24 D CB -0.067 40.695 40.800 -0.063 0.000 1.293 24 D HN -0.035 nan 8.370 nan 0.000 0.434 25 T N -2.798 111.255 114.554 -0.835 0.000 3.215 25 T HA 0.077 4.426 4.350 -0.002 0.000 0.254 25 T C 0.192 174.580 174.700 -0.519 0.000 1.149 25 T CA 0.304 61.707 62.100 -1.162 0.000 1.042 25 T CB -0.553 67.320 68.868 -1.658 0.000 0.966 25 T HN 0.388 nan 8.240 nan 0.000 0.534 26 N N 0.872 119.405 118.700 -0.278 0.000 2.205 26 N HA 0.233 4.971 4.740 -0.002 0.000 0.201 26 N C 0.862 176.285 175.510 -0.144 0.000 1.128 26 N CA 0.060 53.008 53.050 -0.169 0.000 0.867 26 N CB 0.899 39.304 38.487 -0.135 0.000 0.996 26 N HN 0.591 nan 8.380 nan 0.000 0.503 27 G N -0.758 107.975 108.800 -0.110 0.000 2.753 27 G HA2 0.295 4.254 3.960 -0.002 0.000 0.285 27 G HA3 0.295 4.254 3.960 -0.002 0.000 0.285 27 G C -0.033 174.820 174.900 -0.078 0.000 1.344 27 G CA -0.308 44.715 45.100 -0.129 0.000 1.050 27 G HN -0.053 nan 8.290 nan 0.000 0.532 28 Y N 0.502 120.802 120.300 0.000 0.000 2.395 28 Y HA 0.052 4.600 4.550 -0.002 0.000 0.293 28 Y C 2.834 178.722 175.900 -0.019 0.000 1.123 28 Y CA 1.081 59.182 58.100 0.002 0.000 1.227 28 Y CB -0.380 38.075 38.460 -0.008 0.000 1.012 28 Y HN 0.510 nan 8.280 nan 0.000 0.552 29 G N -0.450 108.400 108.800 0.084 0.000 2.440 29 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.218 29 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.218 29 G C 1.683 176.544 174.900 -0.065 0.000 1.154 29 G CA 0.676 45.744 45.100 -0.053 0.000 0.767 29 G HN 0.547 nan 8.290 nan 0.000 0.552 30 W N 1.958 123.149 121.300 -0.182 0.000 2.381 30 W HA -0.057 4.601 4.660 -0.002 0.000 0.301 30 W C 2.299 178.800 176.519 -0.031 0.000 1.205 30 W CA 1.479 58.736 57.345 -0.146 0.000 1.285 30 W CB -0.456 28.916 29.460 -0.145 0.000 1.133 30 W HN 0.229 nan 8.180 nan 0.000 0.521 31 G N 1.231 110.128 108.800 0.162 0.000 2.446 31 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 31 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.217 31 G C 1.562 176.472 174.900 0.016 0.000 1.168 31 G CA 1.454 46.622 45.100 0.114 0.000 0.771 31 G HN 0.281 nan 8.290 nan 0.000 0.551 32 I N 1.524 122.101 120.570 0.012 0.000 2.127 32 I HA -0.197 3.971 4.170 -0.002 0.000 0.241 32 I C 3.334 179.404 176.117 -0.080 0.000 1.075 32 I CA 1.094 62.376 61.300 -0.030 0.000 1.334 32 I CB -0.324 37.654 38.000 -0.036 0.000 1.040 32 I HN 0.241 nan 8.210 nan 0.000 0.405 33 A N 0.595 123.336 122.820 -0.133 0.000 1.884 33 A HA -0.330 3.989 4.320 -0.002 0.000 0.219 33 A C 2.376 179.835 177.584 -0.208 0.000 1.197 33 A CA 2.342 54.294 52.037 -0.142 0.000 0.637 33 A CB -0.715 18.196 19.000 -0.149 0.000 0.827 33 A HN 0.358 nan 8.150 nan 0.000 0.450 34 K N -0.910 119.300 120.400 -0.316 0.000 2.032 34 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 34 K C 2.040 178.581 176.600 -0.097 0.000 1.048 34 K CA 1.652 57.801 56.287 -0.231 0.000 0.927 34 K CB -0.110 32.284 32.500 -0.177 0.000 0.712 34 K HN 0.456 nan 8.250 nan 0.000 0.441 35 E N 0.645 120.808 120.200 -0.061 0.000 2.106 35 E HA -0.159 4.189 4.350 -0.002 0.000 0.192 35 E C 2.140 178.725 176.600 -0.024 0.000 0.984 35 E CA 0.842 57.229 56.400 -0.022 0.000 0.806 35 E CB -0.131 29.570 29.700 0.002 0.000 0.750 35 E HN 0.348 nan 8.360 nan 0.000 0.458 36 L N 0.514 121.714 121.223 -0.037 0.000 2.017 36 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 36 L C 2.632 179.480 176.870 -0.037 0.000 1.073 36 L CA 1.000 55.821 54.840 -0.032 0.000 0.745 36 L CB -0.410 41.627 42.059 -0.037 0.000 0.894 36 L HN 0.058 nan 8.230 nan 0.000 0.432 37 S N -0.537 115.130 115.700 -0.055 0.000 2.419 37 S HA -0.226 4.242 4.470 -0.002 0.000 0.235 37 S C 1.998 176.580 174.600 -0.031 0.000 1.019 37 S CA 1.323 59.492 58.200 -0.053 0.000 0.982 37 S CB -0.104 63.050 63.200 -0.076 0.000 0.789 37 S HN 0.259 nan 8.310 nan 0.000 0.490 38 K N -0.010 120.376 120.400 -0.024 0.000 2.148 38 K HA 0.012 4.330 4.320 -0.002 0.000 0.204 38 K C 1.228 177.826 176.600 -0.003 0.000 1.050 38 K CA 0.907 57.190 56.287 -0.008 0.000 0.942 38 K CB 0.079 32.579 32.500 -0.001 0.000 0.724 38 K HN 0.077 nan 8.250 nan 0.000 0.446 39 R N 0.873 121.370 120.500 -0.005 0.000 2.480 39 R HA 0.162 4.501 4.340 -0.002 0.000 0.277 39 R C -0.329 175.967 176.300 -0.007 0.000 1.008 39 R CA 0.037 56.136 56.100 -0.001 0.000 1.090 39 R CB -0.076 30.226 30.300 0.004 0.000 1.234 39 R HN 0.218 nan 8.270 nan 0.000 0.549 40 N N -1.034 117.658 118.700 -0.012 0.000 2.741 40 N HA -0.163 4.576 4.740 -0.002 0.000 0.251 40 N C -0.759 174.736 175.510 -0.024 0.000 1.112 40 N CA 0.828 53.868 53.050 -0.016 0.000 0.750 40 N CB -1.518 36.963 38.487 -0.009 0.000 1.119 40 N HN 0.047 nan 8.380 nan 0.000 0.561 41 V N 0.694 120.591 119.914 -0.029 0.000 2.614 41 V HA 0.436 4.555 4.120 -0.002 0.000 0.291 41 V C 1.126 177.188 176.094 -0.053 0.000 1.049 41 V CA 0.147 62.426 62.300 -0.035 0.000 1.038 41 V CB 1.302 33.106 31.823 -0.031 0.000 0.980 41 V HN 0.374 nan 8.190 nan 0.000 0.481 42 K N 5.796 126.157 120.400 -0.064 0.000 2.234 42 K HA 0.706 5.024 4.320 -0.002 0.000 0.282 42 K C -0.572 175.963 176.600 -0.108 0.000 1.039 42 K CA -0.406 55.820 56.287 -0.102 0.000 0.928 42 K CB 0.692 33.118 32.500 -0.124 0.000 1.039 42 K HN 0.807 nan 8.250 nan 0.000 0.470 43 I N -0.662 119.821 120.570 -0.145 0.000 2.465 43 I HA 0.625 4.794 4.170 -0.002 0.000 0.291 43 I C -0.448 175.555 176.117 -0.190 0.000 1.014 43 I CA -1.116 60.112 61.300 -0.120 0.000 1.093 43 I CB 1.845 39.795 38.000 -0.084 0.000 1.267 43 I HN 0.499 nan 8.210 nan 0.000 0.431 44 I N 5.534 126.099 120.570 -0.009 0.000 2.389 44 I HA 0.419 4.587 4.170 -0.002 0.000 0.288 44 I C -0.664 175.641 176.117 0.313 0.000 0.999 44 I CA -0.342 61.022 61.300 0.108 0.000 1.129 44 I CB 1.544 39.712 38.000 0.279 0.000 1.288 44 I HN 0.488 nan 8.210 nan 0.000 0.444 45 F N 3.381 123.372 119.950 0.069 0.000 2.404 45 F HA 0.466 4.991 4.527 -0.002 0.000 0.345 45 F C 1.047 176.881 175.800 0.057 0.000 1.110 45 F CA -0.884 57.083 58.000 -0.055 0.000 1.130 45 F CB 1.786 40.741 39.000 -0.075 0.000 1.129 45 F HN 0.477 nan 8.300 nan 0.000 0.500 46 G N 5.056 113.846 108.800 -0.017 0.000 2.377 46 G HA2 0.599 4.557 3.960 -0.002 0.000 0.316 46 G HA3 0.599 4.557 3.960 -0.002 0.000 0.316 46 G C -0.999 173.993 174.900 0.153 0.000 1.115 46 G CA -0.423 44.750 45.100 0.121 0.000 0.952 46 G HN 0.576 nan 8.290 nan 0.000 0.441 47 I N 2.171 122.912 120.570 0.285 0.000 2.389 47 I HA 0.224 4.393 4.170 -0.002 0.000 0.288 47 I C -0.460 175.847 176.117 0.316 0.000 0.999 47 I CA -0.928 60.499 61.300 0.211 0.000 1.129 47 I CB 1.943 40.062 38.000 0.198 0.000 1.288 47 I HN 0.488 nan 8.210 nan 0.000 0.444 48 W N 9.862 131.192 121.300 0.050 0.000 2.347 48 W HA 0.159 4.817 4.660 -0.002 0.000 0.333 48 W C -1.921 174.549 176.519 -0.083 0.000 1.383 48 W CA -1.649 55.688 57.345 -0.013 0.000 1.283 48 W CB 0.414 29.860 29.460 -0.022 0.000 1.253 48 W HN 0.391 nan 8.180 nan 0.000 0.563 49 P HA -0.201 nan 4.420 nan 0.000 0.216 49 P C -1.230 175.678 177.300 -0.653 0.000 1.150 49 P CA 2.468 65.125 63.100 -0.739 0.000 0.843 49 P CB -0.672 30.068 31.700 -1.600 0.000 0.787 50 P HA -0.149 nan 4.420 nan 0.000 0.217 50 P C 1.289 178.448 177.300 -0.234 0.000 1.151 50 P CA 1.519 64.289 63.100 -0.551 0.000 0.849 50 P CB -0.482 30.716 31.700 -0.836 0.000 0.787 51 V N -6.185 113.658 119.914 -0.119 0.000 3.427 51 V HA 0.182 4.301 4.120 -0.002 0.000 0.305 51 V C 1.869 178.054 176.094 0.152 0.000 1.412 51 V CA -0.199 62.138 62.300 0.062 0.000 1.086 51 V CB -1.401 30.512 31.823 0.149 0.000 0.964 51 V HN -0.051 nan 8.190 nan 0.000 0.439 52 Y N 1.935 122.228 120.300 -0.010 0.000 2.114 52 Y HA -0.137 4.412 4.550 -0.002 0.000 0.284 52 Y C 2.472 178.460 175.900 0.147 0.000 1.143 52 Y CA 2.437 60.577 58.100 0.066 0.000 1.135 52 Y CB -0.303 38.146 38.460 -0.019 0.000 0.980 52 Y HN 0.315 nan 8.280 nan 0.000 0.499 53 N N 0.083 118.840 118.700 0.096 0.000 2.069 53 N HA -0.215 4.523 4.740 -0.002 0.000 0.191 53 N C 1.756 177.270 175.510 0.006 0.000 1.031 53 N CA 2.031 55.094 53.050 0.022 0.000 0.852 53 N CB -0.227 38.294 38.487 0.057 0.000 1.018 53 N HN 0.357 nan 8.380 nan 0.000 0.423 54 I N 0.360 120.962 120.570 0.054 0.000 2.179 54 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 54 I C 2.133 178.309 176.117 0.099 0.000 1.088 54 I CA 0.936 62.273 61.300 0.062 0.000 1.357 54 I CB -0.444 37.606 38.000 0.084 0.000 1.051 54 I HN 0.084 nan 8.210 nan 0.000 0.409 55 F N 0.595 120.569 119.950 0.040 0.000 2.095 55 F HA -0.293 4.232 4.527 -0.002 0.000 0.298 55 F C 2.475 178.338 175.800 0.106 0.000 1.104 55 F CA 1.735 59.825 58.000 0.151 0.000 1.232 55 F CB -0.122 38.953 39.000 0.125 0.000 0.987 55 F HN -0.047 nan 8.300 nan 0.000 0.475 56 M N 0.072 119.720 119.600 0.079 0.000 2.229 56 M HA -0.166 4.313 4.480 -0.002 0.000 0.264 56 M C 2.166 178.454 176.300 -0.020 0.000 1.063 56 M CA 1.311 56.615 55.300 0.006 0.000 1.114 56 M CB -1.253 31.236 32.600 -0.185 0.000 1.387 56 M HN 0.158 nan 8.290 nan 0.000 0.420 57 K N 0.870 121.231 120.400 -0.065 0.000 1.985 57 K HA -0.141 4.177 4.320 -0.002 0.000 0.210 57 K C 1.635 178.117 176.600 -0.196 0.000 1.047 57 K CA 1.586 57.816 56.287 -0.094 0.000 0.932 57 K CB -0.249 32.208 32.500 -0.071 0.000 0.716 57 K HN 0.448 nan 8.250 nan 0.000 0.439 58 N N -0.518 118.006 118.700 -0.293 0.000 2.104 58 N HA -0.230 4.509 4.740 -0.002 0.000 0.190 58 N C 1.899 176.900 175.510 -0.848 0.000 1.024 58 N CA 1.404 54.112 53.050 -0.570 0.000 0.853 58 N CB -0.268 37.824 38.487 -0.659 0.000 1.008 58 N HN 0.225 nan 8.380 nan 0.000 0.424 59 Y N 2.226 121.977 120.300 -0.914 0.000 2.128 59 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 59 Y C 2.400 178.114 175.900 -0.310 0.000 1.154 59 Y CA 1.594 59.329 58.100 -0.608 0.000 1.149 59 Y CB -0.209 38.124 38.460 -0.212 0.000 0.976 59 Y HN -0.125 nan 8.280 nan 0.000 0.505 60 K N 0.278 120.540 120.400 -0.230 0.000 2.103 60 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 60 K C 1.189 177.630 176.600 -0.264 0.000 1.048 60 K CA 1.981 58.129 56.287 -0.232 0.000 0.930 60 K CB -0.382 32.074 32.500 -0.075 0.000 0.716 60 K HN 0.534 nan 8.250 nan 0.000 0.444 61 N N -0.709 117.832 118.700 -0.265 0.000 2.383 61 N HA 0.048 4.787 4.740 -0.002 0.000 0.192 61 N C 0.249 175.607 175.510 -0.252 0.000 1.141 61 N CA 0.298 53.214 53.050 -0.223 0.000 0.851 61 N CB 0.638 39.009 38.487 -0.193 0.000 0.976 61 N HN 0.422 nan 8.380 nan 0.000 0.465 62 G N 1.935 110.535 108.800 -0.334 0.000 2.136 62 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.242 62 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.242 62 G C 0.836 175.579 174.900 -0.263 0.000 0.989 62 G CA 0.612 45.544 45.100 -0.281 0.000 0.682 62 G HN 0.430 nan 8.290 nan 0.000 0.522 63 K N -0.126 120.027 120.400 -0.412 0.000 2.209 63 K HA 0.129 4.448 4.320 -0.002 0.000 0.204 63 K C 1.580 178.070 176.600 -0.183 0.000 1.048 63 K CA 1.321 57.388 56.287 -0.367 0.000 0.940 63 K CB -0.223 31.965 32.500 -0.520 0.000 0.729 63 K HN 0.504 nan 8.250 nan 0.000 0.451 64 F N 0.434 120.321 119.950 -0.104 0.000 2.693 64 F HA 0.092 4.617 4.527 -0.002 0.000 0.303 64 F C 1.038 176.875 175.800 0.062 0.000 1.097 64 F CA -0.966 56.992 58.000 -0.070 0.000 1.330 64 F CB 0.336 39.308 39.000 -0.047 0.000 1.067 64 F HN -0.012 nan 8.300 nan 0.000 0.565 65 D N 0.784 121.267 120.400 0.139 0.000 2.117 65 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 65 D C 1.830 178.213 176.300 0.139 0.000 0.987 65 D CA 1.176 55.247 54.000 0.118 0.000 0.829 65 D CB -0.306 40.503 40.800 0.016 0.000 0.961 65 D HN 0.131 nan 8.370 nan 0.000 0.460 66 N N 0.949 119.713 118.700 0.106 0.000 2.120 66 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 66 N C 1.095 176.699 175.510 0.157 0.000 1.024 66 N CA 0.953 54.065 53.050 0.102 0.000 0.852 66 N CB -0.323 38.203 38.487 0.065 0.000 1.003 66 N HN 0.185 nan 8.380 nan 0.000 0.424 67 D N -0.030 120.486 120.400 0.194 0.000 2.310 67 D HA -0.030 4.609 4.640 -0.002 0.000 0.212 67 D C 1.568 178.192 176.300 0.540 0.000 0.965 67 D CA 0.500 54.668 54.000 0.281 0.000 0.879 67 D CB -0.108 40.729 40.800 0.061 0.000 0.921 67 D HN 0.352 nan 8.370 nan 0.000 0.510 68 M N -0.044 119.847 119.600 0.486 0.000 2.558 68 M HA 0.090 4.568 4.480 -0.002 0.000 0.255 68 M C 0.456 176.887 176.300 0.218 0.000 1.113 68 M CA 0.194 55.745 55.300 0.417 0.000 1.097 68 M CB 0.458 33.297 32.600 0.398 0.000 1.426 68 M HN -0.159 nan 8.290 nan 0.000 0.488 69 I N 0.702 121.381 120.570 0.181 0.000 2.533 69 I HA -0.061 4.107 4.170 -0.002 0.000 0.284 69 I C 0.973 177.152 176.117 0.104 0.000 1.109 69 I CA -0.013 61.357 61.300 0.116 0.000 1.412 69 I CB 0.784 38.840 38.000 0.093 0.000 1.396 69 I HN 0.181 nan 8.210 nan 0.000 0.543 70 I N 4.384 124.997 120.570 0.072 0.000 2.385 70 I HA -0.046 4.123 4.170 -0.002 0.000 0.244 70 I C 0.405 176.550 176.117 0.047 0.000 1.089 70 I CA 0.976 62.309 61.300 0.054 0.000 1.410 70 I CB 0.114 38.134 38.000 0.032 0.000 1.117 70 I HN 0.779 nan 8.210 nan 0.000 0.429 71 D N -1.710 118.715 120.400 0.041 0.000 2.759 71 D HA 0.305 4.943 4.640 -0.002 0.000 0.321 71 D C 0.428 176.748 176.300 0.033 0.000 1.267 71 D CA -0.348 53.673 54.000 0.035 0.000 0.933 71 D CB 0.765 41.582 40.800 0.027 0.000 1.431 71 D HN -0.184 nan 8.370 nan 0.000 0.504 72 K N -0.615 119.802 120.400 0.028 0.000 2.555 72 K HA 0.047 4.366 4.320 -0.002 0.000 0.193 72 K C 0.648 177.262 176.600 0.022 0.000 1.032 72 K CA 1.302 57.605 56.287 0.025 0.000 1.004 72 K CB -0.775 31.737 32.500 0.021 0.000 0.804 72 K HN 0.512 nan 8.250 nan 0.000 0.496 73 D N -0.972 119.441 120.400 0.021 0.000 2.469 73 D HA 0.149 4.787 4.640 -0.002 0.000 0.213 73 D C -0.553 175.759 176.300 0.020 0.000 1.135 73 D CA 0.110 54.121 54.000 0.019 0.000 0.834 73 D CB 0.788 41.597 40.800 0.015 0.000 1.009 73 D HN 0.347 nan 8.370 nan 0.000 0.507 74 K N 0.903 121.317 120.400 0.024 0.000 2.553 74 K HA 0.319 4.637 4.320 -0.002 0.000 0.250 74 K C -1.148 175.472 176.600 0.033 0.000 0.953 74 K CA -0.500 55.801 56.287 0.024 0.000 0.800 74 K CB 2.305 34.816 32.500 0.019 0.000 1.243 74 K HN -0.284 nan 8.250 nan 0.000 0.435 75 K N 3.491 123.912 120.400 0.035 0.000 2.259 75 K HA 0.400 4.718 4.320 -0.002 0.000 0.252 75 K C -0.277 176.346 176.600 0.039 0.000 0.936 75 K CA -0.821 55.496 56.287 0.050 0.000 0.810 75 K CB 1.711 34.246 32.500 0.058 0.000 1.143 75 K HN 0.507 nan 8.250 nan 0.000 0.427 76 M N 2.356 121.982 119.600 0.044 0.000 2.248 76 M HA -0.033 4.446 4.480 -0.002 0.000 0.343 76 M C -0.111 176.202 176.300 0.022 0.000 1.243 76 M CA 0.878 56.182 55.300 0.006 0.000 1.025 76 M CB 0.061 32.650 32.600 -0.018 0.000 1.759 76 M HN 0.369 nan 8.290 nan 0.000 0.452 77 N N 4.618 123.305 118.700 -0.021 0.000 2.342 77 N HA 0.519 5.258 4.740 -0.002 0.000 0.293 77 N C -1.261 174.189 175.510 -0.100 0.000 1.026 77 N CA -0.377 52.661 53.050 -0.021 0.000 0.857 77 N CB 1.913 40.389 38.487 -0.018 0.000 1.256 77 N HN 0.540 nan 8.380 nan 0.000 0.484 78 I N 2.708 123.209 120.570 -0.115 0.000 2.355 78 I HA 0.109 4.278 4.170 -0.002 0.000 0.288 78 I C 1.306 177.293 176.117 -0.216 0.000 0.999 78 I CA -0.525 60.599 61.300 -0.293 0.000 1.163 78 I CB 1.904 39.649 38.000 -0.424 0.000 1.316 78 I HN 0.328 nan 8.210 nan 0.000 0.454 79 L N 4.746 125.821 121.223 -0.247 0.000 2.056 79 L HA 0.151 4.490 4.340 -0.002 0.000 0.207 79 L C 0.307 177.098 176.870 -0.132 0.000 1.078 79 L CA 2.106 56.819 54.840 -0.211 0.000 0.749 79 L CB -0.116 41.731 42.059 -0.354 0.000 0.901 79 L HN 0.631 nan 8.230 nan 0.000 0.433 80 D N -1.987 118.330 120.400 -0.138 0.000 2.648 80 D HA 0.393 5.032 4.640 -0.002 0.000 0.244 80 D C -1.384 174.922 176.300 0.011 0.000 1.244 80 D CA -0.295 53.718 54.000 0.020 0.000 0.772 80 D CB 1.478 42.392 40.800 0.190 0.000 1.379 80 D HN -0.043 nan 8.370 nan 0.000 0.428 81 M N 2.283 121.965 119.600 0.137 0.000 2.067 81 M HA 0.423 4.902 4.480 -0.002 0.000 0.286 81 M C -1.106 175.442 176.300 0.413 0.000 0.922 81 M CA -0.407 55.048 55.300 0.259 0.000 0.937 81 M CB 1.734 34.474 32.600 0.233 0.000 1.550 81 M HN 0.099 nan 8.290 nan 0.000 0.433 82 L N 5.064 126.527 121.223 0.400 0.000 2.346 82 L HA 0.690 5.029 4.340 -0.002 0.000 0.276 82 L C -2.214 174.804 176.870 0.247 0.000 1.006 82 L CA -2.064 52.957 54.840 0.302 0.000 0.817 82 L CB 1.856 44.080 42.059 0.275 0.000 1.272 82 L HN 0.329 nan 8.230 nan 0.000 0.421 83 P HA 0.154 nan 4.420 nan 0.000 0.271 83 P C -1.140 176.341 177.300 0.302 0.000 1.218 83 P CA 0.043 63.060 63.100 -0.139 0.000 0.780 83 P CB 0.825 32.182 31.700 -0.573 0.000 0.901 84 F N 1.781 121.841 119.950 0.184 0.000 2.670 84 F HA 0.323 4.849 4.527 -0.002 0.000 0.332 84 F C -2.008 174.023 175.800 0.385 0.000 1.179 84 F CA -0.733 57.463 58.000 0.327 0.000 1.076 84 F CB 1.561 40.776 39.000 0.358 0.000 1.322 84 F HN 0.117 nan 8.300 nan 0.000 0.515 85 D N 4.626 124.904 120.400 -0.203 0.000 2.481 85 D HA 0.504 5.142 4.640 -0.002 0.000 0.246 85 D C 0.120 176.086 176.300 -0.557 0.000 1.109 85 D CA -0.059 53.867 54.000 -0.122 0.000 0.845 85 D CB 2.206 43.279 40.800 0.454 0.000 1.160 85 D HN 0.716 nan 8.370 nan 0.000 0.534 86 A N 2.678 125.090 122.820 -0.680 0.000 2.259 86 A HA 0.035 4.354 4.320 -0.002 0.000 0.208 86 A C 1.741 179.198 177.584 -0.211 0.000 1.201 86 A CA 0.303 52.102 52.037 -0.397 0.000 0.824 86 A CB -0.033 18.875 19.000 -0.154 0.000 0.838 86 A HN 0.472 nan 8.150 nan 0.000 0.485 87 S N -0.432 115.029 115.700 -0.399 0.000 2.428 87 S HA 0.086 4.555 4.470 -0.002 0.000 0.230 87 S C 0.122 174.484 174.600 -0.397 0.000 1.014 87 S CA 0.495 58.380 58.200 -0.525 0.000 0.957 87 S CB -0.260 62.331 63.200 -1.015 0.000 0.784 87 S HN 0.567 nan 8.310 nan 0.000 0.499 88 F N 1.737 121.728 119.950 0.067 0.000 2.427 88 F HA 0.382 4.908 4.527 -0.002 0.000 0.348 88 F C 0.715 176.542 175.800 0.045 0.000 1.125 88 F CA -1.108 56.927 58.000 0.058 0.000 0.989 88 F CB 1.294 40.330 39.000 0.060 0.000 1.165 88 F HN -0.113 nan 8.300 nan 0.000 0.442 89 D N 0.715 121.266 120.400 0.251 0.000 2.103 89 D HA -0.048 4.591 4.640 -0.002 0.000 0.199 89 D C 1.165 177.455 176.300 -0.016 0.000 0.978 89 D CA 1.477 55.580 54.000 0.171 0.000 0.829 89 D CB 0.177 41.171 40.800 0.323 0.000 0.981 89 D HN 0.573 nan 8.370 nan 0.000 0.464 90 T N -3.729 110.847 114.554 0.037 0.000 2.838 90 T HA 0.634 4.983 4.350 -0.002 0.000 0.292 90 T C 0.856 175.510 174.700 -0.078 0.000 1.113 90 T CA -0.285 61.785 62.100 -0.050 0.000 1.008 90 T CB 1.999 70.863 68.868 -0.005 0.000 1.259 90 T HN -0.106 nan 8.240 nan 0.000 0.520 91 A N 0.662 123.400 122.820 -0.137 0.000 2.067 91 A HA 0.004 4.323 4.320 -0.002 0.000 0.219 91 A C 2.052 179.542 177.584 -0.157 0.000 1.158 91 A CA 0.968 52.884 52.037 -0.201 0.000 0.661 91 A CB -1.046 17.837 19.000 -0.196 0.000 0.801 91 A HN 0.841 nan 8.150 nan 0.000 0.452 92 N N 0.665 119.311 118.700 -0.089 0.000 2.364 92 N HA -0.123 4.616 4.740 -0.002 0.000 0.183 92 N C 0.322 175.802 175.510 -0.050 0.000 1.022 92 N CA 1.344 54.359 53.050 -0.058 0.000 0.883 92 N CB -0.211 38.263 38.487 -0.022 0.000 0.965 92 N HN 0.494 nan 8.380 nan 0.000 0.438 93 D N 0.859 121.238 120.400 -0.036 0.000 2.347 93 D HA 0.084 4.722 4.640 -0.002 0.000 0.213 93 D C 0.702 176.971 176.300 -0.052 0.000 0.985 93 D CA 0.092 54.113 54.000 0.034 0.000 0.879 93 D CB 0.558 41.458 40.800 0.167 0.000 0.919 93 D HN 0.263 nan 8.370 nan 0.000 0.526 94 I N 3.089 123.465 120.570 -0.324 0.000 2.598 94 I HA -0.072 4.096 4.170 -0.002 0.000 0.284 94 I C 0.612 176.570 176.117 -0.265 0.000 1.140 94 I CA -0.355 60.564 61.300 -0.635 0.000 1.420 94 I CB 0.477 38.077 38.000 -0.667 0.000 1.387 94 I HN -0.108 nan 8.210 nan 0.000 0.553 95 D N 4.236 124.540 120.400 -0.160 0.000 2.387 95 D HA 0.044 4.683 4.640 -0.002 0.000 0.251 95 D C 0.764 177.016 176.300 -0.080 0.000 1.141 95 D CA -0.558 53.412 54.000 -0.050 0.000 0.987 95 D CB 0.745 41.570 40.800 0.041 0.000 1.116 95 D HN 0.463 nan 8.370 nan 0.000 0.491 96 E N -0.129 120.043 120.200 -0.047 0.000 2.085 96 E HA -0.254 4.094 4.350 -0.002 0.000 0.194 96 E C 1.662 178.232 176.600 -0.050 0.000 0.994 96 E CA 1.701 58.074 56.400 -0.046 0.000 0.801 96 E CB -0.175 29.509 29.700 -0.027 0.000 0.743 96 E HN 0.668 nan 8.360 nan 0.000 0.453 97 E N -0.897 119.279 120.200 -0.040 0.000 2.049 97 E HA -0.222 4.127 4.350 -0.002 0.000 0.198 97 E C 1.697 178.242 176.600 -0.092 0.000 1.007 97 E CA 2.012 58.386 56.400 -0.043 0.000 0.809 97 E CB -0.166 29.522 29.700 -0.020 0.000 0.749 97 E HN 0.294 nan 8.360 nan 0.000 0.450 98 T N 0.663 115.126 114.554 -0.150 0.000 2.867 98 T HA -0.090 4.258 4.350 -0.002 0.000 0.268 98 T C 1.627 176.190 174.700 -0.228 0.000 1.057 98 T CA 1.188 63.090 62.100 -0.330 0.000 1.136 98 T CB -0.081 68.516 68.868 -0.452 0.000 0.874 98 T HN 0.168 nan 8.240 nan 0.000 0.466 99 K N 1.041 121.359 120.400 -0.137 0.000 2.283 99 K HA 0.045 4.364 4.320 -0.002 0.000 0.202 99 K C 1.649 178.225 176.600 -0.039 0.000 1.048 99 K CA 0.849 57.094 56.287 -0.071 0.000 0.948 99 K CB -0.083 32.380 32.500 -0.062 0.000 0.742 99 K HN 0.395 nan 8.250 nan 0.000 0.458 100 N N 0.612 119.285 118.700 -0.044 0.000 2.336 100 N HA -0.044 4.695 4.740 -0.002 0.000 0.189 100 N C -0.097 175.408 175.510 -0.009 0.000 1.113 100 N CA -0.233 52.804 53.050 -0.022 0.000 0.858 100 N CB 0.261 38.736 38.487 -0.020 0.000 0.970 100 N HN 0.020 nan 8.380 nan 0.000 0.471 101 N N 1.571 120.264 118.700 -0.011 0.000 2.437 101 N HA 0.096 4.835 4.740 -0.002 0.000 0.243 101 N C 0.429 175.985 175.510 0.076 0.000 1.041 101 N CA 0.093 53.166 53.050 0.038 0.000 0.940 101 N CB 0.867 39.394 38.487 0.067 0.000 1.133 101 N HN -0.040 nan 8.380 nan 0.000 0.506 102 K N 2.345 122.773 120.400 0.047 0.000 2.113 102 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 102 K C 1.460 178.081 176.600 0.035 0.000 1.047 102 K CA 1.428 57.738 56.287 0.038 0.000 0.928 102 K CB 0.167 32.680 32.500 0.022 0.000 0.716 102 K HN 0.501 nan 8.250 nan 0.000 0.446 103 R N -0.826 119.690 120.500 0.027 0.000 2.200 103 R HA -0.166 4.172 4.340 -0.002 0.000 0.234 103 R C 1.508 177.710 176.300 -0.162 0.000 1.127 103 R CA 1.419 57.481 56.100 -0.063 0.000 0.989 103 R CB -0.174 30.053 30.300 -0.121 0.000 0.869 103 R HN 0.317 nan 8.270 nan 0.000 0.459 104 Y N -0.380 119.822 120.300 -0.164 0.000 2.500 104 Y HA 0.113 4.662 4.550 -0.002 0.000 0.284 104 Y C 1.874 177.719 175.900 -0.093 0.000 1.118 104 Y CA 0.112 58.065 58.100 -0.245 0.000 1.241 104 Y CB 0.011 38.299 38.460 -0.287 0.000 1.171 104 Y HN -0.048 nan 8.280 nan 0.000 0.540 105 N N -0.162 118.609 118.700 0.118 0.000 2.272 105 N HA -0.123 4.616 4.740 -0.002 0.000 0.185 105 N C 1.286 176.837 175.510 0.070 0.000 1.014 105 N CA 1.223 54.326 53.050 0.088 0.000 0.870 105 N CB -0.128 38.393 38.487 0.056 0.000 0.975 105 N HN 0.285 nan 8.380 nan 0.000 0.433 106 M N 0.009 119.639 119.600 0.049 0.000 2.561 106 M HA 0.206 4.684 4.480 -0.002 0.000 0.238 106 M C 0.376 176.705 176.300 0.048 0.000 1.131 106 M CA 0.230 55.557 55.300 0.046 0.000 1.046 106 M CB -0.200 32.425 32.600 0.042 0.000 1.532 106 M HN -0.026 nan 8.290 nan 0.000 0.497 107 L N -0.228 121.022 121.223 0.046 0.000 2.303 107 L HA 0.470 4.808 4.340 -0.002 0.000 0.266 107 L C -0.202 176.779 176.870 0.184 0.000 1.011 107 L CA -0.678 54.187 54.840 0.042 0.000 0.818 107 L CB 1.931 43.916 42.059 -0.123 0.000 1.326 107 L HN 0.091 nan 8.230 nan 0.000 0.435 108 Q N -0.070 119.834 119.800 0.173 0.000 2.456 108 Q HA 0.330 4.669 4.340 -0.002 0.000 0.283 108 Q C -0.871 175.195 176.000 0.110 0.000 1.084 108 Q CA -0.911 54.974 55.803 0.136 0.000 0.801 108 Q CB 2.248 31.015 28.738 0.048 0.000 1.434 108 Q HN 0.615 nan 8.270 nan 0.000 0.419 109 N N 0.266 118.936 118.700 -0.049 0.000 2.727 109 N HA -0.259 4.479 4.740 -0.002 0.000 0.249 109 N C -0.287 175.241 175.510 0.030 0.000 1.048 109 N CA 1.008 54.014 53.050 -0.072 0.000 0.714 109 N CB -1.143 37.325 38.487 -0.031 0.000 0.959 109 N HN 0.603 nan 8.380 nan 0.000 0.544 110 Y N -2.506 117.843 120.300 0.081 0.000 2.457 110 Y HA 0.246 4.795 4.550 -0.002 0.000 0.263 110 Y C 1.204 177.223 175.900 0.198 0.000 1.164 110 Y CA -0.075 58.120 58.100 0.158 0.000 1.274 110 Y CB -0.282 38.246 38.460 0.112 0.000 1.097 110 Y HN 0.125 nan 8.280 nan 0.000 0.523 111 T N -1.962 112.560 114.554 -0.054 0.000 2.849 111 T HA 0.265 4.614 4.350 -0.002 0.000 0.284 111 T C 1.246 176.024 174.700 0.130 0.000 1.004 111 T CA -0.482 61.647 62.100 0.047 0.000 1.021 111 T CB 1.185 69.997 68.868 -0.093 0.000 1.013 111 T HN 0.304 nan 8.240 nan 0.000 0.527 112 I N 0.408 121.059 120.570 0.135 0.000 2.163 112 I HA -0.150 4.019 4.170 -0.002 0.000 0.243 112 I C 2.878 178.904 176.117 -0.152 0.000 1.085 112 I CA 1.956 63.394 61.300 0.230 0.000 1.347 112 I CB -0.485 37.673 38.000 0.262 0.000 1.044 112 I HN 0.909 nan 8.210 nan 0.000 0.408 113 E N 1.218 121.067 120.200 -0.586 0.000 2.058 113 E HA -0.269 4.079 4.350 -0.002 0.000 0.194 113 E C 1.668 178.102 176.600 -0.277 0.000 0.997 113 E CA 1.763 57.746 56.400 -0.696 0.000 0.801 113 E CB 0.045 29.373 29.700 -0.619 0.000 0.746 113 E HN 0.421 nan 8.360 nan 0.000 0.450 114 D N 0.268 120.557 120.400 -0.185 0.000 2.117 114 D HA -0.133 4.505 4.640 -0.002 0.000 0.198 114 D C 2.024 178.271 176.300 -0.089 0.000 0.982 114 D CA 0.826 54.750 54.000 -0.126 0.000 0.828 114 D CB -0.299 40.420 40.800 -0.135 0.000 0.967 114 D HN 0.132 nan 8.370 nan 0.000 0.464 115 V N 1.141 121.044 119.914 -0.019 0.000 2.358 115 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 115 V C 2.281 178.253 176.094 -0.204 0.000 1.047 115 V CA 2.041 64.330 62.300 -0.017 0.000 1.035 115 V CB -0.422 31.503 31.823 0.170 0.000 0.658 115 V HN 0.165 nan 8.190 nan 0.000 0.452 116 A N -0.045 122.575 122.820 -0.333 0.000 1.877 116 A HA -0.285 4.034 4.320 -0.002 0.000 0.216 116 A C 2.215 179.597 177.584 -0.337 0.000 1.186 116 A CA 2.140 53.764 52.037 -0.687 0.000 0.620 116 A CB -1.004 17.488 19.000 -0.846 0.000 0.822 116 A HN 0.690 nan 8.150 nan 0.000 0.443 117 N N -0.241 118.341 118.700 -0.198 0.000 2.043 117 N HA -0.188 4.550 4.740 -0.002 0.000 0.193 117 N C 1.835 177.273 175.510 -0.120 0.000 1.037 117 N CA 1.883 54.863 53.050 -0.117 0.000 0.851 117 N CB -0.248 38.176 38.487 -0.104 0.000 1.027 117 N HN 0.348 nan 8.380 nan 0.000 0.422 118 L N 1.666 122.818 121.223 -0.119 0.000 1.989 118 L HA -0.097 4.242 4.340 -0.002 0.000 0.211 118 L C 2.271 179.079 176.870 -0.103 0.000 1.071 118 L CA 1.384 56.161 54.840 -0.106 0.000 0.749 118 L CB -0.685 41.331 42.059 -0.071 0.000 0.890 118 L HN 0.213 nan 8.230 nan 0.000 0.431 119 I N -1.066 119.452 120.570 -0.087 0.000 2.163 119 I HA -0.353 3.815 4.170 -0.002 0.000 0.243 119 I C 2.591 178.742 176.117 0.057 0.000 1.085 119 I CA 1.609 62.914 61.300 0.008 0.000 1.347 119 I CB -0.592 37.379 38.000 -0.048 0.000 1.044 119 I HN 0.464 nan 8.210 nan 0.000 0.408 120 H N 1.167 120.167 119.070 -0.117 0.000 2.321 120 H HA -0.163 4.392 4.556 -0.002 0.000 0.300 120 H C 2.156 177.430 175.328 -0.090 0.000 1.087 120 H CA 1.832 57.825 56.048 -0.091 0.000 1.319 120 H CB -0.250 29.437 29.762 -0.124 0.000 1.379 120 H HN 0.343 nan 8.280 nan 0.000 0.501 121 Q N -0.162 119.519 119.800 -0.199 0.000 2.135 121 Q HA -0.150 4.188 4.340 -0.002 0.000 0.204 121 Q C 2.281 178.156 176.000 -0.207 0.000 0.981 121 Q CA 1.754 57.407 55.803 -0.251 0.000 0.856 121 Q CB 0.083 28.694 28.738 -0.212 0.000 0.902 121 Q HN 0.401 nan 8.270 nan 0.000 0.425 122 K N -0.810 119.430 120.400 -0.266 0.000 2.067 122 K HA -0.070 4.249 4.320 -0.002 0.000 0.203 122 K C 0.686 176.942 176.600 -0.573 0.000 1.048 122 K CA 0.932 56.900 56.287 -0.531 0.000 0.954 122 K CB 0.344 32.338 32.500 -0.844 0.000 0.737 122 K HN 0.131 nan 8.250 nan 0.000 0.444 123 Y N -0.573 119.743 120.300 0.026 0.000 2.527 123 Y HA 0.329 4.878 4.550 -0.002 0.000 0.247 123 Y C 0.716 176.650 175.900 0.057 0.000 1.138 123 Y CA -0.076 58.045 58.100 0.035 0.000 1.228 123 Y CB 1.023 39.501 38.460 0.029 0.000 1.252 123 Y HN 0.276 nan 8.280 nan 0.000 0.531 124 G N 1.184 110.109 108.800 0.207 0.000 2.593 124 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.237 124 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.237 124 G C -0.402 174.573 174.900 0.125 0.000 1.312 124 G CA -0.760 44.477 45.100 0.228 0.000 0.896 124 G HN 0.136 nan 8.290 nan 0.000 0.574 125 K N 0.447 120.849 120.400 0.003 0.000 2.270 125 K HA 0.515 4.833 4.320 -0.002 0.000 0.276 125 K C 0.920 177.525 176.600 0.007 0.000 1.023 125 K CA 0.457 56.699 56.287 -0.075 0.000 0.955 125 K CB 0.939 33.377 32.500 -0.103 0.000 0.975 125 K HN 0.686 nan 8.250 nan 0.000 0.471 126 I N -1.108 119.474 120.570 0.019 0.000 3.237 126 I HA 0.316 4.485 4.170 -0.002 0.000 0.308 126 I C 0.290 176.431 176.117 0.039 0.000 1.093 126 I CA -0.866 60.464 61.300 0.050 0.000 1.001 126 I CB 1.805 39.866 38.000 0.101 0.000 1.245 126 I HN 0.659 nan 8.210 nan 0.000 0.485 127 N N 0.715 119.436 118.700 0.036 0.000 2.082 127 N HA 0.284 5.022 4.740 -0.002 0.000 0.228 127 N C -0.632 174.884 175.510 0.011 0.000 1.341 127 N CA -0.222 52.839 53.050 0.019 0.000 0.873 127 N CB 1.138 39.628 38.487 0.004 0.000 1.137 127 N HN 0.550 nan 8.380 nan 0.000 0.505 128 M N 1.456 121.068 119.600 0.021 0.000 2.457 128 M HA 0.462 4.940 4.480 -0.002 0.000 0.300 128 M C -1.940 174.362 176.300 0.004 0.000 1.141 128 M CA -0.811 54.488 55.300 -0.001 0.000 0.901 128 M CB 3.233 35.824 32.600 -0.015 0.000 1.687 128 M HN -0.013 nan 8.290 nan 0.000 0.449 129 L N 2.921 124.120 121.223 -0.040 0.000 2.436 129 L HA 0.803 5.141 4.340 -0.002 0.000 0.268 129 L C -1.805 174.995 176.870 -0.117 0.000 0.974 129 L CA -0.534 54.248 54.840 -0.097 0.000 0.826 129 L CB 2.259 44.222 42.059 -0.159 0.000 1.291 129 L HN 0.524 nan 8.230 nan 0.000 0.406 130 V N 4.511 124.322 119.914 -0.172 0.000 2.444 130 V HA 0.383 4.502 4.120 -0.002 0.000 0.294 130 V C -0.745 175.241 176.094 -0.180 0.000 1.022 130 V CA -0.591 61.619 62.300 -0.151 0.000 0.850 130 V CB 1.379 33.110 31.823 -0.153 0.000 0.992 130 V HN 0.771 nan 8.190 nan 0.000 0.426 131 H N 3.818 122.782 119.070 -0.177 0.000 2.685 131 H HA 0.400 4.954 4.556 -0.002 0.000 0.286 131 H C -0.346 174.912 175.328 -0.116 0.000 1.102 131 H CA 0.040 56.001 56.048 -0.144 0.000 1.254 131 H CB 1.492 31.195 29.762 -0.098 0.000 1.397 131 H HN 0.589 nan 8.280 nan 0.000 0.473 132 S N 6.939 122.513 115.700 -0.210 0.000 2.272 132 S HA 0.345 4.814 4.470 -0.002 0.000 0.207 132 S C -1.012 173.492 174.600 -0.161 0.000 1.336 132 S CA -0.689 57.445 58.200 -0.109 0.000 1.259 132 S CB -1.044 62.095 63.200 -0.101 0.000 1.130 132 S HN 0.643 nan 8.310 nan 0.000 0.444 133 L N -0.434 120.657 121.223 -0.220 0.000 2.540 133 L HA 1.112 5.451 4.340 -0.002 0.000 0.256 133 L C -0.991 175.823 176.870 -0.094 0.000 1.001 133 L CA -0.850 53.852 54.840 -0.230 0.000 0.843 133 L CB 1.441 43.283 42.059 -0.361 0.000 1.436 133 L HN 0.139 nan 8.230 nan 0.000 0.410 134 A N 1.255 123.998 122.820 -0.129 0.000 2.597 134 A HA 0.839 5.158 4.320 -0.002 0.000 0.292 134 A C -1.691 175.781 177.584 -0.187 0.000 1.057 134 A CA -0.407 51.579 52.037 -0.086 0.000 0.674 134 A CB 1.562 20.551 19.000 -0.019 0.000 1.278 134 A HN 1.005 nan 8.150 nan 0.000 0.416 135 N N -1.206 117.391 118.700 -0.173 0.000 2.636 135 N HA 0.661 5.399 4.740 -0.002 0.000 0.261 135 N C -1.351 174.068 175.510 -0.151 0.000 1.195 135 N CA 0.142 53.072 53.050 -0.201 0.000 0.902 135 N CB 1.999 40.313 38.487 -0.289 0.000 1.627 135 N HN 1.645 nan 8.380 nan 0.000 0.491 136 A N 1.686 124.425 122.820 -0.136 0.000 2.518 136 A HA 0.295 4.613 4.320 -0.002 0.000 0.295 136 A C -0.228 177.306 177.584 -0.083 0.000 1.052 136 A CA -0.568 51.401 52.037 -0.114 0.000 0.824 136 A CB 1.232 20.142 19.000 -0.150 0.000 1.325 136 A HN 0.724 nan 8.150 nan 0.000 0.394 137 K N 0.649 121.020 120.400 -0.048 0.000 2.288 137 K HA -0.021 4.297 4.320 -0.002 0.000 0.201 137 K C 0.277 176.860 176.600 -0.027 0.000 1.048 137 K CA 1.336 57.609 56.287 -0.023 0.000 0.956 137 K CB 0.272 32.772 32.500 -0.001 0.000 0.746 137 K HN 0.768 nan 8.250 nan 0.000 0.461 138 E N 0.652 120.831 120.200 -0.036 0.000 2.736 138 E HA 0.009 4.357 4.350 -0.002 0.000 0.208 138 E C 0.764 177.327 176.600 -0.061 0.000 0.996 138 E CA -0.147 56.233 56.400 -0.032 0.000 1.104 138 E CB 0.879 30.573 29.700 -0.009 0.000 1.111 138 E HN -0.048 nan 8.360 nan 0.000 0.455 139 V N 0.872 120.726 119.914 -0.100 0.000 2.453 139 V HA -0.328 3.790 4.120 -0.002 0.000 0.252 139 V C 1.786 177.795 176.094 -0.142 0.000 1.068 139 V CA 2.070 64.272 62.300 -0.163 0.000 1.070 139 V CB -0.070 31.620 31.823 -0.222 0.000 0.664 139 V HN 0.405 nan 8.190 nan 0.000 0.461 140 Q N -0.534 119.210 119.800 -0.092 0.000 2.488 140 Q HA 0.009 4.347 4.340 -0.002 0.000 0.211 140 Q C 0.458 176.433 176.000 -0.042 0.000 0.967 140 Q CA 0.563 56.327 55.803 -0.066 0.000 0.926 140 Q CB 0.124 28.839 28.738 -0.038 0.000 0.992 140 Q HN 0.568 nan 8.270 nan 0.000 0.506 141 K N 2.159 122.537 120.400 -0.037 0.000 2.159 141 K HA 0.100 4.418 4.320 -0.002 0.000 0.266 141 K C -0.675 175.918 176.600 -0.011 0.000 0.975 141 K CA -0.600 55.677 56.287 -0.016 0.000 0.865 141 K CB 1.100 33.595 32.500 -0.008 0.000 1.087 141 K HN 0.068 nan 8.250 nan 0.000 0.446 142 D N 1.385 121.786 120.400 0.002 0.000 2.364 142 D HA -0.134 4.505 4.640 -0.002 0.000 0.236 142 D C 1.030 177.343 176.300 0.022 0.000 1.221 142 D CA -0.386 53.623 54.000 0.015 0.000 0.891 142 D CB 0.571 41.384 40.800 0.020 0.000 1.190 142 D HN 0.281 nan 8.370 nan 0.000 0.449 143 L N 0.934 122.180 121.223 0.039 0.000 2.079 143 L HA -0.077 4.261 4.340 -0.002 0.000 0.210 143 L C 1.925 178.809 176.870 0.023 0.000 1.081 143 L CA 1.455 56.327 54.840 0.053 0.000 0.752 143 L CB -0.893 41.212 42.059 0.076 0.000 0.896 143 L HN 0.656 nan 8.230 nan 0.000 0.433 144 L N -0.474 120.756 121.223 0.011 0.000 2.141 144 L HA -0.118 4.220 4.340 -0.002 0.000 0.209 144 L C 1.658 178.521 176.870 -0.011 0.000 1.094 144 L CA 1.648 56.484 54.840 -0.006 0.000 0.763 144 L CB -0.634 41.424 42.059 -0.002 0.000 0.908 144 L HN 0.392 nan 8.230 nan 0.000 0.437 145 N N -1.026 117.673 118.700 -0.002 0.000 2.238 145 N HA 0.091 4.830 4.740 -0.002 0.000 0.222 145 N C -0.241 175.269 175.510 0.000 0.000 1.133 145 N CA 0.072 53.120 53.050 -0.004 0.000 0.854 145 N CB 0.305 38.792 38.487 -0.001 0.000 1.041 145 N HN 0.264 nan 8.380 nan 0.000 0.510 146 T N 0.987 115.545 114.554 0.006 0.000 2.884 146 T HA 0.119 4.468 4.350 -0.002 0.000 0.298 146 T C 0.905 175.611 174.700 0.012 0.000 0.998 146 T CA -0.258 61.856 62.100 0.023 0.000 1.124 146 T CB 1.257 70.164 68.868 0.064 0.000 0.931 146 T HN 0.171 nan 8.240 nan 0.000 0.531 147 S N 2.946 118.660 115.700 0.023 0.000 2.614 147 S HA 0.272 4.740 4.470 -0.002 0.000 0.265 147 S C 1.380 176.002 174.600 0.036 0.000 1.303 147 S CA -0.810 57.399 58.200 0.016 0.000 1.000 147 S CB 0.986 64.196 63.200 0.017 0.000 0.935 147 S HN 0.771 nan 8.310 nan 0.000 0.551 148 R N 1.045 121.556 120.500 0.018 0.000 2.073 148 R HA -0.056 4.283 4.340 -0.002 0.000 0.234 148 R C 2.066 178.413 176.300 0.079 0.000 1.134 148 R CA 1.494 57.616 56.100 0.037 0.000 0.952 148 R CB -0.347 29.959 30.300 0.010 0.000 0.850 148 R HN 0.733 nan 8.270 nan 0.000 0.433 149 K N -0.690 119.739 120.400 0.049 0.000 2.103 149 K HA -0.106 4.212 4.320 -0.002 0.000 0.207 149 K C 2.012 178.644 176.600 0.052 0.000 1.048 149 K CA 1.459 57.772 56.287 0.044 0.000 0.930 149 K CB -0.254 32.262 32.500 0.028 0.000 0.716 149 K HN 0.402 nan 8.250 nan 0.000 0.444 150 G N 0.232 109.067 108.800 0.059 0.000 2.402 150 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.216 150 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.216 150 G C 1.449 176.398 174.900 0.081 0.000 1.162 150 G CA 0.495 45.626 45.100 0.052 0.000 0.777 150 G HN 0.300 nan 8.290 nan 0.000 0.539 151 Y N 1.089 121.377 120.300 -0.019 0.000 2.163 151 Y HA 0.017 4.565 4.550 -0.003 0.000 0.288 151 Y C 2.576 178.469 175.900 -0.012 0.000 1.136 151 Y CA 1.319 59.409 58.100 -0.016 0.000 1.147 151 Y CB -0.166 38.288 38.460 -0.010 0.000 0.987 151 Y HN 0.082 nan 8.280 nan 0.000 0.509 152 L N -0.073 121.238 121.223 0.147 0.000 2.083 152 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 152 L C 2.118 178.976 176.870 -0.020 0.000 1.083 152 L CA 1.735 56.603 54.840 0.047 0.000 0.752 152 L CB -0.650 41.456 42.059 0.080 0.000 0.899 152 L HN 0.259 nan 8.230 nan 0.000 0.433 153 D N 0.157 120.551 120.400 -0.009 0.000 2.104 153 D HA -0.214 4.424 4.640 -0.002 0.000 0.194 153 D C 2.181 178.441 176.300 -0.066 0.000 0.994 153 D CA 1.477 55.459 54.000 -0.032 0.000 0.830 153 D CB 0.147 40.935 40.800 -0.020 0.000 0.959 153 D HN 0.268 nan 8.370 nan 0.000 0.452 154 A N 0.238 123.000 122.820 -0.097 0.000 1.877 154 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 154 A C 2.228 179.731 177.584 -0.135 0.000 1.186 154 A CA 0.951 52.907 52.037 -0.135 0.000 0.620 154 A CB -0.739 18.155 19.000 -0.177 0.000 0.822 154 A HN 0.338 nan 8.150 nan 0.000 0.443 155 L N -0.328 120.788 121.223 -0.179 0.000 2.046 155 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 155 L C 2.845 179.707 176.870 -0.013 0.000 1.077 155 L CA 2.162 56.928 54.840 -0.124 0.000 0.747 155 L CB -1.367 40.592 42.059 -0.168 0.000 0.896 155 L HN 0.540 nan 8.230 nan 0.000 0.432 156 S N -0.238 115.456 115.700 -0.011 0.000 2.343 156 S HA -0.195 4.274 4.470 -0.002 0.000 0.219 156 S C 1.974 176.611 174.600 0.061 0.000 1.033 156 S CA 1.489 59.715 58.200 0.042 0.000 1.014 156 S CB 0.126 63.321 63.200 -0.010 0.000 0.915 156 S HN 0.224 nan 8.310 nan 0.000 0.435 157 K N 1.079 121.471 120.400 -0.012 0.000 2.103 157 K HA 0.194 4.513 4.320 -0.002 0.000 0.204 157 K C 2.200 178.804 176.600 0.006 0.000 1.052 157 K CA 1.420 57.681 56.287 -0.042 0.000 0.945 157 K CB -0.250 32.180 32.500 -0.117 0.000 0.722 157 K HN 0.323 nan 8.250 nan 0.000 0.443 158 S N -0.992 114.712 115.700 0.007 0.000 2.497 158 S HA 0.142 4.610 4.470 -0.002 0.000 0.218 158 S C 1.417 176.043 174.600 0.043 0.000 1.023 158 S CA 0.248 58.474 58.200 0.044 0.000 0.913 158 S CB 0.514 63.707 63.200 -0.011 0.000 0.800 158 S HN 0.105 nan 8.310 nan 0.000 0.505 159 S N 0.010 115.721 115.700 0.018 0.000 3.066 159 S HA 0.211 4.680 4.470 -0.002 0.000 0.235 159 S C 1.374 175.974 174.600 0.000 0.000 0.995 159 S CA -0.255 57.932 58.200 -0.022 0.000 0.835 159 S CB -0.730 62.462 63.200 -0.014 0.000 0.814 159 S HN 0.424 nan 8.310 nan 0.000 0.594 160 Y N 3.985 124.279 120.300 -0.010 0.000 2.193 160 Y HA -0.255 4.293 4.550 -0.002 0.000 0.285 160 Y C 2.632 178.569 175.900 0.063 0.000 1.166 160 Y CA 1.722 59.834 58.100 0.021 0.000 1.181 160 Y CB -0.611 37.864 38.460 0.025 0.000 0.976 160 Y HN 0.402 nan 8.280 nan 0.000 0.520 161 S N -0.220 115.541 115.700 0.101 0.000 2.387 161 S HA -0.280 4.189 4.470 -0.002 0.000 0.230 161 S C 1.973 176.644 174.600 0.119 0.000 1.035 161 S CA 1.489 59.779 58.200 0.151 0.000 1.014 161 S CB -1.191 62.162 63.200 0.255 0.000 0.836 161 S HN 0.491 nan 8.310 nan 0.000 0.466 162 L N 1.508 122.705 121.223 -0.043 0.000 2.017 162 L HA 0.107 4.445 4.340 -0.002 0.000 0.208 162 L C 2.289 179.074 176.870 -0.141 0.000 1.073 162 L CA 1.541 56.280 54.840 -0.168 0.000 0.745 162 L CB -0.604 41.191 42.059 -0.439 0.000 0.894 162 L HN 0.365 nan 8.230 nan 0.000 0.432 163 I N -1.269 119.140 120.570 -0.268 0.000 2.179 163 I HA -0.314 3.855 4.170 -0.002 0.000 0.242 163 I C 2.676 178.629 176.117 -0.274 0.000 1.088 163 I CA 1.652 62.767 61.300 -0.309 0.000 1.357 163 I CB -0.533 37.196 38.000 -0.451 0.000 1.051 163 I HN 0.345 nan 8.210 nan 0.000 0.409 164 S N 0.736 116.212 115.700 -0.373 0.000 2.368 164 S HA -0.105 4.363 4.470 -0.002 0.000 0.224 164 S C 2.090 176.841 174.600 0.251 0.000 1.029 164 S CA 1.075 59.264 58.200 -0.018 0.000 0.988 164 S CB -0.287 63.017 63.200 0.172 0.000 0.838 164 S HN 0.293 nan 8.310 nan 0.000 0.462 165 L N 0.857 122.219 121.223 0.231 0.000 2.042 165 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 165 L C 2.745 179.774 176.870 0.264 0.000 1.076 165 L CA 1.465 56.497 54.840 0.321 0.000 0.749 165 L CB -0.644 41.530 42.059 0.192 0.000 0.893 165 L HN 0.476 nan 8.230 nan 0.000 0.432 166 C N -0.680 118.676 119.300 0.094 0.000 2.413 166 C HA -0.217 4.242 4.460 -0.002 0.000 0.276 166 C C 2.821 177.822 174.990 0.019 0.000 1.236 166 C CA 0.926 59.967 59.018 0.039 0.000 1.735 166 C CB -0.839 26.888 27.740 -0.021 0.000 2.031 166 C HN 0.466 nan 8.230 nan 0.000 0.474 167 K N -0.361 120.019 120.400 -0.033 0.000 2.063 167 K HA -0.185 4.133 4.320 -0.002 0.000 0.208 167 K C 1.843 178.327 176.600 -0.194 0.000 1.048 167 K CA 1.873 58.062 56.287 -0.163 0.000 0.928 167 K CB -0.333 32.008 32.500 -0.265 0.000 0.713 167 K HN 0.643 nan 8.250 nan 0.000 0.442 168 Y N -1.152 119.203 120.300 0.091 0.000 2.337 168 Y HA -0.085 4.464 4.550 -0.002 0.000 0.293 168 Y C 1.771 177.643 175.900 -0.046 0.000 1.123 168 Y CA 0.706 58.835 58.100 0.048 0.000 1.201 168 Y CB 0.116 38.635 38.460 0.099 0.000 1.011 168 Y HN 0.011 nan 8.280 nan 0.000 0.545 169 F N -2.316 117.674 119.950 0.067 0.000 2.664 169 F HA -0.042 4.483 4.527 -0.002 0.000 0.296 169 F C 2.153 177.891 175.800 -0.103 0.000 1.125 169 F CA 0.193 58.188 58.000 -0.007 0.000 1.444 169 F CB -0.571 38.437 39.000 0.012 0.000 1.114 169 F HN -0.192 nan 8.300 nan 0.000 0.576 170 V N 0.837 120.722 119.914 -0.049 0.000 2.392 170 V HA -0.332 3.786 4.120 -0.002 0.000 0.249 170 V C 1.331 177.269 176.094 -0.261 0.000 1.059 170 V CA 2.404 64.530 62.300 -0.291 0.000 1.051 170 V CB -0.477 30.946 31.823 -0.667 0.000 0.658 170 V HN 0.372 nan 8.190 nan 0.000 0.455 171 N N -0.207 118.385 118.700 -0.181 0.000 2.398 171 N HA 0.135 4.874 4.740 -0.002 0.000 0.188 171 N C 0.994 176.405 175.510 -0.166 0.000 1.122 171 N CA 0.846 53.825 53.050 -0.118 0.000 0.866 171 N CB 0.088 38.541 38.487 -0.056 0.000 0.970 171 N HN 0.757 nan 8.380 nan 0.000 0.462 172 I N -3.599 116.847 120.570 -0.206 0.000 3.936 172 I HA 0.374 4.543 4.170 -0.002 0.000 0.330 172 I C -0.443 175.572 176.117 -0.170 0.000 1.509 172 I CA -0.275 60.827 61.300 -0.329 0.000 1.126 172 I CB 0.238 38.013 38.000 -0.375 0.000 1.115 172 I HN -0.139 nan 8.210 nan 0.000 0.424 173 M N 1.448 120.992 119.600 -0.093 0.000 2.528 173 M HA 0.517 4.996 4.480 -0.002 0.000 0.321 173 M C -0.372 175.910 176.300 -0.031 0.000 1.153 173 M CA -0.587 54.696 55.300 -0.028 0.000 0.951 173 M CB 2.453 35.059 32.600 0.011 0.000 1.705 173 M HN 0.038 nan 8.290 nan 0.000 0.451 174 K N 1.731 122.124 120.400 -0.012 0.000 2.138 174 K HA 0.416 4.735 4.320 -0.002 0.000 0.251 174 K C -2.437 174.173 176.600 0.016 0.000 1.015 174 K CA -1.508 54.778 56.287 -0.001 0.000 0.917 174 K CB -0.072 32.428 32.500 0.000 0.000 1.021 174 K HN 0.260 nan 8.250 nan 0.000 0.485 175 P HA 0.003 nan 4.420 nan 0.000 0.272 175 P C -0.873 176.436 177.300 0.015 0.000 1.240 175 P CA -0.036 63.084 63.100 0.034 0.000 0.791 175 P CB 0.411 32.130 31.700 0.031 0.000 0.978 176 Q N -2.611 117.196 119.800 0.012 0.000 2.494 176 Q HA -0.148 4.191 4.340 -0.002 0.000 0.266 176 Q C -0.196 175.798 176.000 -0.010 0.000 1.053 176 Q CA 0.515 56.316 55.803 -0.003 0.000 1.029 176 Q CB -2.343 26.390 28.738 -0.009 0.000 1.423 176 Q HN 0.386 nan 8.270 nan 0.000 0.516 177 S N -0.298 115.402 115.700 -0.001 0.000 2.645 177 S HA 0.558 5.027 4.470 -0.002 0.000 0.266 177 S C 0.018 174.607 174.600 -0.019 0.000 1.258 177 S CA -0.287 57.908 58.200 -0.008 0.000 0.990 177 S CB 1.863 65.065 63.200 0.002 0.000 0.967 177 S HN 0.327 nan 8.310 nan 0.000 0.556 178 S N 0.212 115.895 115.700 -0.028 0.000 2.546 178 S HA 0.748 5.217 4.470 -0.002 0.000 0.274 178 S C -1.459 173.115 174.600 -0.042 0.000 1.121 178 S CA -0.707 57.467 58.200 -0.043 0.000 0.887 178 S CB 0.440 63.599 63.200 -0.068 0.000 1.094 178 S HN 0.552 nan 8.310 nan 0.000 0.474 179 I N 3.752 124.294 120.570 -0.046 0.000 2.686 179 I HA 0.597 4.765 4.170 -0.002 0.000 0.295 179 I C -1.090 174.995 176.117 -0.053 0.000 1.114 179 I CA -0.807 60.463 61.300 -0.051 0.000 1.038 179 I CB 2.056 40.028 38.000 -0.047 0.000 1.238 179 I HN 0.485 nan 8.210 nan 0.000 0.420 180 I N 3.479 124.016 120.570 -0.054 0.000 2.722 180 I HA 0.419 4.588 4.170 -0.002 0.000 0.295 180 I C -0.326 175.770 176.117 -0.036 0.000 1.161 180 I CA -0.238 61.031 61.300 -0.051 0.000 1.032 180 I CB 2.349 40.317 38.000 -0.053 0.000 1.244 180 I HN 0.728 nan 8.210 nan 0.000 0.421 181 S N 6.389 122.063 115.700 -0.043 0.000 2.709 181 S HA 0.832 5.300 4.470 -0.002 0.000 0.302 181 S C -1.025 173.558 174.600 -0.029 0.000 1.127 181 S CA -0.837 57.356 58.200 -0.012 0.000 0.905 181 S CB 2.380 65.510 63.200 -0.118 0.000 1.151 181 S HN 0.427 nan 8.310 nan 0.000 0.510 182 L N 1.174 122.405 121.223 0.013 0.000 2.322 182 L HA 0.698 5.037 4.340 -0.002 0.000 0.281 182 L C 0.181 177.059 176.870 0.014 0.000 1.014 182 L CA -0.442 54.384 54.840 -0.023 0.000 0.815 182 L CB 1.963 44.007 42.059 -0.024 0.000 1.247 182 L HN 0.873 nan 8.230 nan 0.000 0.421 183 T N 0.696 115.243 114.554 -0.012 0.000 2.858 183 T HA 0.613 4.962 4.350 -0.002 0.000 0.285 183 T C -1.865 172.905 174.700 0.117 0.000 1.052 183 T CA -0.302 61.822 62.100 0.041 0.000 1.009 183 T CB 1.677 70.531 68.868 -0.023 0.000 1.241 183 T HN 0.386 nan 8.240 nan 0.000 0.542 184 Y N 0.119 120.400 120.300 -0.032 0.000 2.534 184 Y HA 0.434 4.983 4.550 -0.002 0.000 0.345 184 Y C 0.602 176.483 175.900 -0.032 0.000 1.031 184 Y CA -1.047 57.020 58.100 -0.054 0.000 1.022 184 Y CB 1.586 39.974 38.460 -0.121 0.000 1.292 184 Y HN 0.907 nan 8.280 nan 0.000 0.459 185 H N 3.540 122.183 119.070 -0.711 0.000 2.545 185 H HA 0.053 4.607 4.556 -0.003 0.000 0.282 185 H C 1.675 176.730 175.328 -0.456 0.000 1.020 185 H CA 1.514 57.310 56.048 -0.419 0.000 1.243 185 H CB 0.125 29.745 29.762 -0.237 0.000 1.377 185 H HN 0.740 nan 8.280 nan 0.000 0.581 186 A N -0.145 122.218 122.820 -0.762 0.000 2.084 186 A HA -0.229 4.089 4.320 -0.002 0.000 0.221 186 A C 2.581 180.062 177.584 -0.172 0.000 1.161 186 A CA 1.687 53.486 52.037 -0.398 0.000 0.653 186 A CB -0.904 17.868 19.000 -0.380 0.000 0.802 186 A HN 0.660 nan 8.150 nan 0.000 0.457 187 S N -1.066 114.554 115.700 -0.134 0.000 2.383 187 S HA -0.204 4.265 4.470 -0.002 0.000 0.229 187 S C 1.708 176.247 174.600 -0.102 0.000 1.030 187 S CA 1.498 59.666 58.200 -0.053 0.000 1.002 187 S CB -0.220 62.969 63.200 -0.018 0.000 0.829 187 S HN 0.610 nan 8.310 nan 0.000 0.467 188 Q N 0.144 119.804 119.800 -0.234 0.000 2.391 188 Q HA 0.401 4.739 4.340 -0.002 0.000 0.243 188 Q C -0.126 175.688 176.000 -0.310 0.000 0.874 188 Q CA 0.629 56.290 55.803 -0.236 0.000 0.950 188 Q CB 0.427 29.050 28.738 -0.193 0.000 1.103 188 Q HN 0.425 nan 8.270 nan 0.000 0.544 189 K N 0.593 120.716 120.400 -0.461 0.000 2.469 189 K HA 0.402 4.721 4.320 -0.002 0.000 0.254 189 K C -0.740 175.756 176.600 -0.173 0.000 0.939 189 K CA -0.833 55.282 56.287 -0.287 0.000 0.812 189 K CB 2.923 35.248 32.500 -0.291 0.000 1.301 189 K HN -0.228 nan 8.250 nan 0.000 0.433 190 V N 2.251 122.126 119.914 -0.064 0.000 2.485 190 V HA 0.066 4.185 4.120 -0.002 0.000 0.287 190 V C 0.089 176.197 176.094 0.024 0.000 1.022 190 V CA -0.368 61.929 62.300 -0.004 0.000 1.067 190 V CB 0.680 32.515 31.823 0.021 0.000 0.967 190 V HN 0.348 nan 8.190 nan 0.000 0.479 191 V N 8.410 128.368 119.914 0.073 0.000 2.293 191 V HA 0.302 4.421 4.120 -0.002 0.000 0.275 191 V C -2.150 174.089 176.094 0.242 0.000 1.021 191 V CA -1.742 60.663 62.300 0.175 0.000 0.815 191 V CB 1.315 33.289 31.823 0.252 0.000 1.025 191 V HN 0.774 nan 8.190 nan 0.000 0.448 192 P HA 0.369 nan 4.420 nan 0.000 0.267 192 P C 1.023 178.475 177.300 0.254 0.000 1.205 192 P CA 0.932 64.134 63.100 0.170 0.000 0.765 192 P CB 0.980 32.739 31.700 0.098 0.000 0.828 193 G N 2.068 110.974 108.800 0.177 0.000 2.259 193 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.217 193 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.217 193 G C 0.009 174.849 174.900 -0.099 0.000 1.001 193 G CA -0.458 44.701 45.100 0.097 0.000 0.627 193 G HN 0.542 nan 8.290 nan 0.000 0.501 194 Y N 2.997 123.248 120.300 -0.082 0.000 2.667 194 Y HA 0.499 5.048 4.550 -0.002 0.000 0.340 194 Y C 1.254 177.129 175.900 -0.042 0.000 1.303 194 Y CA 0.270 58.300 58.100 -0.118 0.000 1.769 194 Y CB -0.279 38.260 38.460 0.131 0.000 1.804 194 Y HN 0.374 nan 8.280 nan 0.000 0.451 195 G N 0.268 108.982 108.800 -0.145 0.000 2.606 195 G HA2 0.436 4.395 3.960 -0.002 0.000 0.262 195 G HA3 0.436 4.395 3.960 -0.002 0.000 0.262 195 G C 0.760 175.582 174.900 -0.131 0.000 1.394 195 G CA -0.438 44.613 45.100 -0.081 0.000 1.044 195 G HN 0.887 nan 8.290 nan 0.000 0.553 196 G N -2.233 106.534 108.800 -0.055 0.000 2.184 196 G HA2 0.204 4.163 3.960 -0.002 0.000 0.264 196 G HA3 0.204 4.163 3.960 -0.002 0.000 0.264 196 G C 1.519 176.418 174.900 -0.002 0.000 0.975 196 G CA 1.207 46.282 45.100 -0.042 0.000 0.642 196 G HN 2.554 nan 8.290 nan 0.000 0.536 197 G N -1.342 107.483 108.800 0.040 0.000 2.143 197 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.249 197 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.249 197 G C 1.216 176.048 174.900 -0.114 0.000 0.981 197 G CA 1.138 46.254 45.100 0.026 0.000 0.665 197 G HN 0.660 nan 8.290 nan 0.000 0.528 198 M N 1.476 120.980 119.600 -0.160 0.000 2.159 198 M HA -0.090 4.389 4.480 -0.002 0.000 0.263 198 M C 2.895 179.246 176.300 0.085 0.000 1.063 198 M CA 2.376 57.545 55.300 -0.217 0.000 1.110 198 M CB -1.332 30.827 32.600 -0.734 0.000 1.374 198 M HN 0.753 nan 8.290 nan 0.000 0.411 199 S N -0.165 115.670 115.700 0.225 0.000 2.370 199 S HA -0.119 4.350 4.470 -0.002 0.000 0.226 199 S C 1.990 176.682 174.600 0.154 0.000 1.033 199 S CA 1.763 60.161 58.200 0.329 0.000 1.011 199 S CB -0.746 62.621 63.200 0.279 0.000 0.852 199 S HN 0.463 nan 8.310 nan 0.000 0.457 200 S N 2.808 118.560 115.700 0.087 0.000 2.368 200 S HA 0.168 4.636 4.470 -0.002 0.000 0.224 200 S C 2.331 176.912 174.600 -0.032 0.000 1.029 200 S CA 0.863 59.087 58.200 0.039 0.000 0.988 200 S CB -0.870 62.352 63.200 0.038 0.000 0.838 200 S HN 0.780 nan 8.310 nan 0.000 0.462 201 A N 2.194 124.967 122.820 -0.079 0.000 1.933 201 A HA -0.099 4.219 4.320 -0.002 0.000 0.218 201 A C 2.097 179.684 177.584 0.005 0.000 1.175 201 A CA 1.219 53.215 52.037 -0.068 0.000 0.628 201 A CB -0.303 18.644 19.000 -0.089 0.000 0.814 201 A HN 0.215 nan 8.150 nan 0.000 0.444 202 K N -0.056 120.388 120.400 0.073 0.000 2.103 202 K HA 0.069 4.387 4.320 -0.002 0.000 0.204 202 K C 2.244 178.866 176.600 0.037 0.000 1.052 202 K CA 1.209 57.546 56.287 0.083 0.000 0.945 202 K CB -0.870 31.733 32.500 0.170 0.000 0.722 202 K HN 0.434 nan 8.250 nan 0.000 0.443 203 A N 1.640 124.483 122.820 0.038 0.000 1.883 203 A HA -0.126 4.192 4.320 -0.002 0.000 0.217 203 A C 2.432 180.024 177.584 0.014 0.000 1.186 203 A CA 2.248 54.298 52.037 0.022 0.000 0.624 203 A CB -0.673 18.345 19.000 0.030 0.000 0.822 203 A HN 0.290 nan 8.150 nan 0.000 0.444 204 A N -0.617 122.208 122.820 0.009 0.000 1.902 204 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 204 A C 2.191 179.770 177.584 -0.008 0.000 1.181 204 A CA 1.655 53.695 52.037 0.005 0.000 0.623 204 A CB -0.642 18.357 19.000 -0.002 0.000 0.818 204 A HN 0.682 nan 8.150 nan 0.000 0.443 205 L N -0.175 121.034 121.223 -0.023 0.000 2.046 205 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 205 L C 2.292 179.135 176.870 -0.045 0.000 1.077 205 L CA 2.327 57.135 54.840 -0.054 0.000 0.747 205 L CB -0.370 41.644 42.059 -0.074 0.000 0.896 205 L HN 0.510 nan 8.230 nan 0.000 0.432 206 E N -1.291 118.894 120.200 -0.026 0.000 2.072 206 E HA -0.208 4.140 4.350 -0.002 0.000 0.191 206 E C 2.258 178.853 176.600 -0.008 0.000 0.985 206 E CA 1.242 57.630 56.400 -0.020 0.000 0.801 206 E CB -0.142 29.552 29.700 -0.010 0.000 0.750 206 E HN 0.487 nan 8.360 nan 0.000 0.452 207 S N 0.627 116.327 115.700 -0.000 0.000 2.355 207 S HA -0.162 4.306 4.470 -0.002 0.000 0.222 207 S C 1.442 176.047 174.600 0.009 0.000 1.031 207 S CA 1.427 59.630 58.200 0.007 0.000 0.993 207 S CB -0.215 62.993 63.200 0.013 0.000 0.859 207 S HN 0.169 nan 8.310 nan 0.000 0.453 208 D N 0.752 121.155 120.400 0.006 0.000 2.178 208 D HA -0.058 4.581 4.640 -0.002 0.000 0.201 208 D C 1.984 178.288 176.300 0.006 0.000 0.980 208 D CA 1.234 55.242 54.000 0.012 0.000 0.842 208 D CB -0.983 39.812 40.800 -0.007 0.000 0.948 208 D HN 0.373 nan 8.370 nan 0.000 0.472 209 T N 0.793 115.338 114.554 -0.015 0.000 2.759 209 T HA -0.154 4.194 4.350 -0.002 0.000 0.269 209 T C 1.990 176.695 174.700 0.007 0.000 1.042 209 T CA 1.075 63.164 62.100 -0.017 0.000 1.140 209 T CB 0.027 68.875 68.868 -0.034 0.000 0.864 209 T HN 0.196 nan 8.240 nan 0.000 0.455 210 R N 0.125 120.632 120.500 0.012 0.000 2.062 210 R HA -0.007 4.332 4.340 -0.002 0.000 0.231 210 R C 2.570 178.891 176.300 0.035 0.000 1.136 210 R CA 1.057 57.168 56.100 0.018 0.000 0.948 210 R CB -0.711 29.592 30.300 0.005 0.000 0.845 210 R HN 0.233 nan 8.270 nan 0.000 0.430 211 V N 1.829 121.767 119.914 0.040 0.000 2.343 211 V HA -0.231 3.887 4.120 -0.002 0.000 0.247 211 V C 2.354 178.537 176.094 0.148 0.000 1.051 211 V CA 1.673 64.014 62.300 0.069 0.000 1.036 211 V CB -0.481 31.402 31.823 0.100 0.000 0.654 211 V HN 0.278 nan 8.190 nan 0.000 0.451 212 L N 0.218 121.527 121.223 0.143 0.000 2.079 212 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 212 L C 2.738 179.676 176.870 0.113 0.000 1.081 212 L CA 1.550 56.482 54.840 0.154 0.000 0.752 212 L CB -0.857 41.245 42.059 0.072 0.000 0.896 212 L HN 0.364 nan 8.230 nan 0.000 0.433 213 A N -0.589 122.273 122.820 0.071 0.000 1.940 213 A HA -0.288 4.031 4.320 -0.002 0.000 0.219 213 A C 2.194 179.810 177.584 0.053 0.000 1.176 213 A CA 1.687 53.755 52.037 0.051 0.000 0.631 213 A CB -0.852 18.171 19.000 0.038 0.000 0.814 213 A HN 0.522 nan 8.150 nan 0.000 0.446 214 Y N -0.094 120.155 120.300 -0.085 0.000 2.114 214 Y HA -0.265 4.284 4.550 -0.002 0.000 0.284 214 Y C 2.634 178.454 175.900 -0.133 0.000 1.143 214 Y CA 2.284 60.290 58.100 -0.157 0.000 1.135 214 Y CB -0.331 37.962 38.460 -0.279 0.000 0.980 214 Y HN 0.456 nan 8.280 nan 0.000 0.499 215 H N 0.158 119.190 119.070 -0.063 0.000 2.326 215 H HA -0.109 4.445 4.556 -0.002 0.000 0.301 215 H C 2.360 177.665 175.328 -0.038 0.000 1.081 215 H CA 1.961 57.935 56.048 -0.124 0.000 1.334 215 H CB -0.507 29.292 29.762 0.062 0.000 1.385 215 H HN 0.403 nan 8.280 nan 0.000 0.504 216 L N -0.120 121.207 121.223 0.173 0.000 2.141 216 L HA -0.042 4.297 4.340 -0.002 0.000 0.209 216 L C 2.810 179.745 176.870 0.110 0.000 1.094 216 L CA 0.889 55.856 54.840 0.212 0.000 0.763 216 L CB -0.628 41.504 42.059 0.122 0.000 0.908 216 L HN 0.265 nan 8.230 nan 0.000 0.437 217 G N -0.092 108.708 108.800 -0.001 0.000 2.433 217 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 217 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 217 G C 1.767 176.612 174.900 -0.091 0.000 1.186 217 G CA 0.310 45.385 45.100 -0.042 0.000 0.779 217 G HN 0.149 nan 8.290 nan 0.000 0.543 218 R N 0.272 120.653 120.500 -0.198 0.000 2.127 218 R HA 0.087 4.425 4.340 -0.002 0.000 0.217 218 R C 1.964 178.134 176.300 -0.217 0.000 1.074 218 R CA 1.040 57.005 56.100 -0.225 0.000 0.991 218 R CB -0.652 29.427 30.300 -0.368 0.000 0.895 218 R HN 0.465 nan 8.270 nan 0.000 0.450 219 N N -1.087 117.454 118.700 -0.264 0.000 2.415 219 N HA 0.010 4.749 4.740 -0.002 0.000 0.174 219 N C 0.375 175.462 175.510 -0.706 0.000 1.048 219 N CA 0.425 53.175 53.050 -0.499 0.000 0.895 219 N CB 0.326 38.436 38.487 -0.629 0.000 1.036 219 N HN 0.151 nan 8.380 nan 0.000 0.449 220 Y N -0.593 119.679 120.300 -0.046 0.000 2.563 220 Y HA 0.291 4.839 4.550 -0.002 0.000 0.250 220 Y C 0.268 176.148 175.900 -0.033 0.000 1.126 220 Y CA -0.627 57.454 58.100 -0.033 0.000 1.231 220 Y CB 0.256 38.703 38.460 -0.022 0.000 1.288 220 Y HN -0.124 nan 8.280 nan 0.000 0.537 221 N N 1.589 120.325 118.700 0.060 0.000 2.727 221 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 221 N C -1.070 174.468 175.510 0.047 0.000 1.048 221 N CA 0.537 53.605 53.050 0.030 0.000 0.714 221 N CB -1.324 37.170 38.487 0.012 0.000 0.959 221 N HN 0.467 nan 8.380 nan 0.000 0.544 222 I N 0.717 121.328 120.570 0.069 0.000 2.474 222 I HA 0.353 4.522 4.170 -0.002 0.000 0.294 222 I C 0.702 176.831 176.117 0.021 0.000 1.005 222 I CA -0.821 60.506 61.300 0.045 0.000 1.113 222 I CB 1.690 39.722 38.000 0.054 0.000 1.289 222 I HN -0.025 nan 8.210 nan 0.000 0.436 223 R N 5.458 125.956 120.500 -0.004 0.000 2.598 223 R HA 0.754 5.092 4.340 -0.002 0.000 0.279 223 R C -0.947 175.340 176.300 -0.021 0.000 0.984 223 R CA -0.799 55.291 56.100 -0.016 0.000 0.999 223 R CB 2.442 32.720 30.300 -0.038 0.000 1.114 223 R HN 0.534 nan 8.270 nan 0.000 0.493 224 I N 1.415 121.973 120.570 -0.019 0.000 2.644 224 I HA 0.346 4.515 4.170 -0.002 0.000 0.291 224 I C -1.576 174.525 176.117 -0.026 0.000 1.180 224 I CA -0.511 60.774 61.300 -0.025 0.000 1.040 224 I CB 1.812 39.801 38.000 -0.018 0.000 1.255 224 I HN 0.653 nan 8.210 nan 0.000 0.422 225 N N 3.351 122.029 118.700 -0.036 0.000 2.647 225 N HA 0.442 5.181 4.740 -0.002 0.000 0.266 225 N C -1.580 173.902 175.510 -0.048 0.000 1.373 225 N CA -0.551 52.478 53.050 -0.033 0.000 0.807 225 N CB 2.499 40.970 38.487 -0.027 0.000 1.513 225 N HN 0.455 nan 8.380 nan 0.000 0.505 226 T N 0.518 115.041 114.554 -0.053 0.000 2.886 226 T HA 0.582 4.931 4.350 -0.002 0.000 0.292 226 T C -0.773 173.868 174.700 -0.097 0.000 1.012 226 T CA -0.482 61.572 62.100 -0.075 0.000 0.982 226 T CB 0.530 69.349 68.868 -0.081 0.000 1.018 226 T HN 0.276 nan 8.240 nan 0.000 0.451 227 I N 3.721 124.224 120.570 -0.112 0.000 2.325 227 I HA 0.288 4.457 4.170 -0.002 0.000 0.291 227 I C 0.603 176.596 176.117 -0.207 0.000 1.019 227 I CA -0.346 60.864 61.300 -0.150 0.000 1.302 227 I CB 1.608 39.521 38.000 -0.144 0.000 1.401 227 I HN 0.481 nan 8.210 nan 0.000 0.485 228 S N 6.144 121.648 115.700 -0.327 0.000 2.411 228 S HA 0.569 5.038 4.470 -0.002 0.000 0.304 228 S C 0.100 174.569 174.600 -0.218 0.000 1.098 228 S CA -0.682 57.286 58.200 -0.387 0.000 1.068 228 S CB 0.054 62.665 63.200 -0.982 0.000 1.032 228 S HN 0.643 nan 8.310 nan 0.000 0.511 229 A N 4.207 126.964 122.820 -0.105 0.000 2.302 229 A HA 0.754 5.072 4.320 -0.002 0.000 0.285 229 A C 0.897 178.572 177.584 0.151 0.000 1.105 229 A CA -0.245 51.741 52.037 -0.086 0.000 0.816 229 A CB 0.288 19.059 19.000 -0.381 0.000 1.067 229 A HN 0.880 nan 8.150 nan 0.000 0.489 230 G N 0.310 109.213 108.800 0.173 0.000 2.588 230 G HA2 0.529 4.488 3.960 -0.002 0.000 0.278 230 G HA3 0.529 4.488 3.960 -0.002 0.000 0.278 230 G C -2.493 172.562 174.900 0.258 0.000 1.307 230 G CA -1.150 44.093 45.100 0.240 0.000 1.016 230 G HN 0.611 nan 8.290 nan 0.000 0.503 231 P HA 0.363 nan 4.420 nan 0.000 0.275 231 P C -0.966 176.380 177.300 0.077 0.000 1.227 231 P CA -0.220 62.932 63.100 0.086 0.000 0.781 231 P CB 1.665 33.377 31.700 0.020 0.000 0.906 232 L N 1.849 123.068 121.223 -0.005 0.000 2.445 232 L HA 0.515 4.854 4.340 -0.002 0.000 0.262 232 L C -0.244 176.553 176.870 -0.123 0.000 0.974 232 L CA -0.865 53.893 54.840 -0.137 0.000 0.822 232 L CB 2.369 44.122 42.059 -0.511 0.000 1.339 232 L HN 0.117 nan 8.230 nan 0.000 0.409 233 K N 2.502 122.841 120.400 -0.102 0.000 2.333 233 K HA 0.407 4.726 4.320 -0.002 0.000 0.241 233 K C -0.439 176.110 176.600 -0.084 0.000 1.193 233 K CA -0.054 56.198 56.287 -0.058 0.000 1.142 233 K CB -0.168 32.312 32.500 -0.033 0.000 1.731 233 K HN 0.735 nan 8.250 nan 0.000 0.344 234 S N 0.658 116.299 115.700 -0.099 0.000 2.707 234 S HA 0.233 4.701 4.470 -0.002 0.000 0.276 234 S C 1.203 175.776 174.600 -0.044 0.000 1.179 234 S CA -0.885 57.254 58.200 -0.101 0.000 0.992 234 S CB 1.546 64.667 63.200 -0.132 0.000 1.030 234 S HN 0.621 nan 8.310 nan 0.000 0.554 235 R N 0.319 120.798 120.500 -0.036 0.000 2.073 235 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 235 R C 2.141 178.443 176.300 0.005 0.000 1.134 235 R CA 1.672 57.768 56.100 -0.006 0.000 0.952 235 R CB -1.288 29.015 30.300 0.006 0.000 0.850 235 R HN 0.801 nan 8.270 nan 0.000 0.433 236 A N 1.025 123.840 122.820 -0.007 0.000 1.933 236 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 236 A C 2.431 180.020 177.584 0.008 0.000 1.175 236 A CA 1.659 53.690 52.037 -0.010 0.000 0.628 236 A CB -0.668 18.311 19.000 -0.035 0.000 0.814 236 A HN 0.582 nan 8.150 nan 0.000 0.444 237 A N -0.128 122.708 122.820 0.026 0.000 1.877 237 A HA -0.118 4.200 4.320 -0.002 0.000 0.216 237 A C 2.461 180.112 177.584 0.112 0.000 1.186 237 A CA 2.572 54.662 52.037 0.087 0.000 0.620 237 A CB -1.445 17.601 19.000 0.077 0.000 0.822 237 A HN 0.791 nan 8.150 nan 0.000 0.443 238 T N -2.271 112.325 114.554 0.069 0.000 2.867 238 T HA 0.114 4.463 4.350 -0.002 0.000 0.268 238 T C 1.780 176.518 174.700 0.063 0.000 1.057 238 T CA 1.418 63.561 62.100 0.072 0.000 1.136 238 T CB -0.482 68.412 68.868 0.042 0.000 0.874 238 T HN 0.582 nan 8.240 nan 0.000 0.466 239 A N 0.903 123.748 122.820 0.040 0.000 2.172 239 A HA 0.323 4.641 4.320 -0.002 0.000 0.216 239 A C 1.243 178.831 177.584 0.006 0.000 1.154 239 A CA 0.090 52.142 52.037 0.025 0.000 0.701 239 A CB -0.780 18.231 19.000 0.018 0.000 0.789 239 A HN 0.663 nan 8.150 nan 0.000 0.465 284 T N 0.914 115.610 114.554 0.236 0.000 2.944 284 T HA 0.291 4.640 4.350 -0.002 0.000 0.284 284 T C 0.709 175.592 174.700 0.305 0.000 1.010 284 T CA -0.336 61.898 62.100 0.224 0.000 1.025 284 T CB 0.497 69.461 68.868 0.160 0.000 1.079 284 T HN 0.520 nan 8.240 nan 0.000 0.516 285 F N 3.329 123.375 119.950 0.161 0.000 2.065 285 F HA -0.101 4.425 4.527 -0.003 0.000 0.298 285 F C 1.824 177.756 175.800 0.220 0.000 1.112 285 F CA 1.853 59.965 58.000 0.186 0.000 1.212 285 F CB -0.354 38.729 39.000 0.140 0.000 0.975 285 F HN 0.559 nan 8.300 nan 0.000 0.476 286 I N 0.857 121.529 120.570 0.169 0.000 2.315 286 I HA -0.228 3.940 4.170 -0.002 0.000 0.248 286 I C 1.881 178.007 176.117 0.016 0.000 1.117 286 I CA 1.642 62.951 61.300 0.016 0.000 1.404 286 I CB -0.844 37.247 38.000 0.152 0.000 1.071 286 I HN 0.151 nan 8.210 nan 0.000 0.419 287 D N -0.805 119.667 120.400 0.120 0.000 2.149 287 D HA -0.223 4.416 4.640 -0.002 0.000 0.201 287 D C 1.959 178.417 176.300 0.263 0.000 0.972 287 D CA 1.152 55.252 54.000 0.168 0.000 0.835 287 D CB -0.417 40.487 40.800 0.172 0.000 0.966 287 D HN 0.415 nan 8.370 nan 0.000 0.476 288 Y N 2.091 122.496 120.300 0.175 0.000 2.097 288 Y HA -0.227 4.322 4.550 -0.002 0.000 0.282 288 Y C 2.335 178.208 175.900 -0.044 0.000 1.152 288 Y CA 1.800 59.909 58.100 0.014 0.000 1.136 288 Y CB -0.561 37.854 38.460 -0.075 0.000 0.975 288 Y HN -0.051 nan 8.280 nan 0.000 0.498 289 A N 0.486 123.181 122.820 -0.209 0.000 1.883 289 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 289 A C 2.378 179.890 177.584 -0.120 0.000 1.186 289 A CA 2.237 54.115 52.037 -0.264 0.000 0.624 289 A CB -1.245 17.529 19.000 -0.376 0.000 0.822 289 A HN 0.592 nan 8.150 nan 0.000 0.444 290 I N -0.916 119.612 120.570 -0.070 0.000 2.179 290 I HA -0.259 3.909 4.170 -0.002 0.000 0.242 290 I C 2.632 178.730 176.117 -0.032 0.000 1.088 290 I CA 1.849 63.137 61.300 -0.021 0.000 1.357 290 I CB -0.380 37.620 38.000 0.000 0.000 1.051 290 I HN 0.552 nan 8.210 nan 0.000 0.409 291 E N 0.456 120.636 120.200 -0.033 0.000 2.058 291 E HA -0.305 4.043 4.350 -0.002 0.000 0.194 291 E C 2.293 178.807 176.600 -0.142 0.000 0.997 291 E CA 1.557 57.925 56.400 -0.053 0.000 0.801 291 E CB -0.227 29.487 29.700 0.025 0.000 0.746 291 E HN 0.481 nan 8.360 nan 0.000 0.450 292 Y N 0.679 120.783 120.300 -0.328 0.000 2.181 292 Y HA -0.236 4.313 4.550 -0.003 0.000 0.288 292 Y C 2.705 178.541 175.900 -0.106 0.000 1.146 292 Y CA 1.994 59.933 58.100 -0.269 0.000 1.164 292 Y CB -0.443 37.751 38.460 -0.443 0.000 0.982 292 Y HN 0.051 nan 8.280 nan 0.000 0.515 293 S N -0.162 115.565 115.700 0.045 0.000 2.356 293 S HA -0.221 4.248 4.470 -0.002 0.000 0.223 293 S C 1.835 176.397 174.600 -0.064 0.000 1.032 293 S CA 1.795 60.019 58.200 0.041 0.000 1.005 293 S CB -0.371 62.873 63.200 0.072 0.000 0.867 293 S HN 0.664 nan 8.310 nan 0.000 0.449 294 E N 0.247 120.390 120.200 -0.095 0.000 2.204 294 E HA -0.110 4.238 4.350 -0.002 0.000 0.194 294 E C 2.044 178.518 176.600 -0.211 0.000 0.989 294 E CA 0.809 57.141 56.400 -0.113 0.000 0.824 294 E CB -0.034 29.618 29.700 -0.080 0.000 0.756 294 E HN 0.482 nan 8.360 nan 0.000 0.477 295 K N -0.279 119.896 120.400 -0.375 0.000 2.167 295 K HA -0.086 4.232 4.320 -0.002 0.000 0.203 295 K C 0.937 177.077 176.600 -0.766 0.000 1.052 295 K CA 1.127 57.009 56.287 -0.674 0.000 0.956 295 K CB 0.230 32.111 32.500 -1.032 0.000 0.735 295 K HN 0.162 nan 8.250 nan 0.000 0.451 296 Y N -0.877 119.242 120.300 -0.303 0.000 2.423 296 Y HA 0.394 4.943 4.550 -0.002 0.000 0.257 296 Y C 0.431 176.238 175.900 -0.154 0.000 1.087 296 Y CA -0.615 57.312 58.100 -0.288 0.000 1.258 296 Y CB 0.679 38.811 38.460 -0.548 0.000 1.237 296 Y HN -0.030 nan 8.280 nan 0.000 0.517 297 A N 1.868 124.697 122.820 0.014 0.000 2.531 297 A HA 0.067 4.386 4.320 -0.002 0.000 0.236 297 A C -1.539 176.051 177.584 0.010 0.000 1.062 297 A CA -0.878 51.171 52.037 0.021 0.000 0.760 297 A CB -0.167 18.843 19.000 0.016 0.000 0.995 297 A HN 0.136 nan 8.150 nan 0.000 0.501 298 P HA -0.120 nan 4.420 nan 0.000 0.217 298 P C -0.124 177.176 177.300 0.001 0.000 1.151 298 P CA 1.200 64.303 63.100 0.006 0.000 0.849 298 P CB -0.046 31.652 31.700 -0.003 0.000 0.787 299 L N -1.103 120.119 121.223 -0.001 0.000 2.282 299 L HA 0.337 4.676 4.340 -0.002 0.000 0.288 299 L C 1.670 178.534 176.870 -0.009 0.000 1.033 299 L CA -0.619 54.219 54.840 -0.003 0.000 0.807 299 L CB 1.754 43.814 42.059 0.001 0.000 1.209 299 L HN -0.240 nan 8.230 nan 0.000 0.423 300 R N 1.112 121.603 120.500 -0.015 0.000 2.161 300 R HA -0.023 4.316 4.340 -0.002 0.000 0.213 300 R C 0.552 176.841 176.300 -0.019 0.000 1.055 300 R CA 0.139 56.222 56.100 -0.027 0.000 0.996 300 R CB 0.202 30.484 30.300 -0.030 0.000 0.901 300 R HN 0.689 nan 8.270 nan 0.000 0.456 301 Q N 2.219 122.014 119.800 -0.008 0.000 2.310 301 Q HA -0.098 4.241 4.340 -0.002 0.000 0.315 301 Q C -0.661 175.342 176.000 0.005 0.000 1.081 301 Q CA 0.506 56.309 55.803 -0.000 0.000 0.981 301 Q CB 0.423 29.165 28.738 0.006 0.000 1.184 301 Q HN -0.088 nan 8.270 nan 0.000 0.389 302 K N 2.426 122.830 120.400 0.006 0.000 2.448 302 K HA 0.048 4.367 4.320 -0.002 0.000 0.278 302 K C -0.557 176.061 176.600 0.030 0.000 1.009 302 K CA -0.477 55.818 56.287 0.013 0.000 0.995 302 K CB 0.388 32.893 32.500 0.009 0.000 0.917 302 K HN 0.619 nan 8.250 nan 0.000 0.481 303 L N 6.458 127.707 121.223 0.044 0.000 2.361 303 L HA 0.226 4.564 4.340 -0.002 0.000 0.278 303 L C -1.007 175.913 176.870 0.083 0.000 1.113 303 L CA 0.336 55.221 54.840 0.076 0.000 0.849 303 L CB 0.304 42.427 42.059 0.108 0.000 1.155 303 L HN 0.540 nan 8.230 nan 0.000 0.452 304 L N 4.087 125.368 121.223 0.097 0.000 2.344 304 L HA 0.415 4.754 4.340 -0.002 0.000 0.272 304 L C 1.508 178.479 176.870 0.167 0.000 1.035 304 L CA -0.307 54.589 54.840 0.093 0.000 0.807 304 L CB 1.717 43.821 42.059 0.074 0.000 1.237 304 L HN 0.812 nan 8.230 nan 0.000 0.442 305 S N -0.751 115.027 115.700 0.130 0.000 2.387 305 S HA -0.214 4.255 4.470 -0.002 0.000 0.230 305 S C 1.638 176.387 174.600 0.250 0.000 1.035 305 S CA 1.751 60.088 58.200 0.228 0.000 1.014 305 S CB -0.823 62.433 63.200 0.092 0.000 0.836 305 S HN 0.889 nan 8.310 nan 0.000 0.466 306 T N -0.640 114.007 114.554 0.155 0.000 3.035 306 T HA -0.010 4.338 4.350 -0.002 0.000 0.268 306 T C 1.184 175.938 174.700 0.089 0.000 1.109 306 T CA 1.036 63.201 62.100 0.109 0.000 1.119 306 T CB -0.473 68.446 68.868 0.085 0.000 0.900 306 T HN 0.316 nan 8.240 nan 0.000 0.503 307 D N 1.226 121.687 120.400 0.102 0.000 2.178 307 D HA 0.033 4.672 4.640 -0.002 0.000 0.202 307 D C 1.786 178.114 176.300 0.048 0.000 0.974 307 D CA 0.607 54.649 54.000 0.070 0.000 0.841 307 D CB -0.141 40.703 40.800 0.073 0.000 0.953 307 D HN 0.372 nan 8.370 nan 0.000 0.478 308 I N 1.071 121.676 120.570 0.060 0.000 2.286 308 I HA -0.054 4.114 4.170 -0.002 0.000 0.245 308 I C 2.590 178.702 176.117 -0.008 0.000 1.104 308 I CA 0.930 62.204 61.300 -0.044 0.000 1.397 308 I CB -0.848 36.993 38.000 -0.265 0.000 1.072 308 I HN -0.029 nan 8.210 nan 0.000 0.417 309 G N -1.026 107.800 108.800 0.044 0.000 2.450 309 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.220 309 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.220 309 G C 1.871 176.787 174.900 0.026 0.000 1.130 309 G CA 1.191 46.309 45.100 0.029 0.000 0.760 309 G HN 0.394 nan 8.290 nan 0.000 0.557 310 S N -0.710 115.011 115.700 0.034 0.000 2.368 310 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 310 S C 2.541 177.180 174.600 0.065 0.000 1.029 310 S CA 1.280 59.504 58.200 0.039 0.000 0.988 310 S CB -0.187 63.028 63.200 0.025 0.000 0.838 310 S HN 0.153 nan 8.310 nan 0.000 0.462 311 V N 2.010 121.955 119.914 0.052 0.000 2.379 311 V HA -0.076 4.043 4.120 -0.002 0.000 0.245 311 V C 2.748 178.921 176.094 0.130 0.000 1.044 311 V CA 1.597 63.954 62.300 0.096 0.000 1.036 311 V CB -1.295 30.551 31.823 0.039 0.000 0.664 311 V HN 0.553 nan 8.190 nan 0.000 0.453 312 A N -0.371 122.477 122.820 0.047 0.000 1.883 312 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 312 A C 2.573 180.171 177.584 0.023 0.000 1.186 312 A CA 2.443 54.488 52.037 0.015 0.000 0.624 312 A CB -0.902 18.084 19.000 -0.022 0.000 0.822 312 A HN 0.482 nan 8.150 nan 0.000 0.444 313 S N -1.609 114.117 115.700 0.043 0.000 2.368 313 S HA -0.172 4.296 4.470 -0.002 0.000 0.225 313 S C 1.768 176.408 174.600 0.067 0.000 1.030 313 S CA 1.605 59.828 58.200 0.039 0.000 0.999 313 S CB -0.544 62.681 63.200 0.042 0.000 0.844 313 S HN 0.632 nan 8.310 nan 0.000 0.459 314 F N 1.738 121.677 119.950 -0.018 0.000 2.134 314 F HA 0.020 4.545 4.527 -0.003 0.000 0.299 314 F C 1.779 177.570 175.800 -0.015 0.000 1.097 314 F CA 1.479 59.471 58.000 -0.014 0.000 1.264 314 F CB -0.244 38.749 39.000 -0.012 0.000 1.001 314 F HN 0.175 nan 8.300 nan 0.000 0.479 315 L N 0.049 121.158 121.223 -0.190 0.000 2.201 315 L HA -0.160 4.178 4.340 -0.002 0.000 0.212 315 L C 2.181 178.918 176.870 -0.222 0.000 1.105 315 L CA 0.752 55.422 54.840 -0.283 0.000 0.775 315 L CB -0.494 41.531 42.059 -0.057 0.000 0.913 315 L HN 0.282 nan 8.230 nan 0.000 0.440 316 L N -0.981 120.158 121.223 -0.141 0.000 2.418 316 L HA 0.010 4.349 4.340 -0.002 0.000 0.218 316 L C 1.553 178.355 176.870 -0.113 0.000 1.125 316 L CA -0.067 54.711 54.840 -0.103 0.000 0.835 316 L CB -0.099 41.924 42.059 -0.061 0.000 0.953 316 L HN 0.284 nan 8.230 nan 0.000 0.454 317 S N -1.299 114.309 115.700 -0.153 0.000 2.707 317 S HA 0.204 4.673 4.470 -0.002 0.000 0.276 317 S C 0.878 175.377 174.600 -0.169 0.000 1.179 317 S CA -0.688 57.435 58.200 -0.128 0.000 0.992 317 S CB 1.640 64.790 63.200 -0.083 0.000 1.030 317 S HN 0.023 nan 8.310 nan 0.000 0.554 318 R N 0.419 120.855 120.500 -0.105 0.000 2.237 318 R HA 0.057 4.396 4.340 -0.002 0.000 0.219 318 R C 1.583 177.823 176.300 -0.100 0.000 1.080 318 R CA 1.086 57.133 56.100 -0.089 0.000 0.995 318 R CB -0.522 29.751 30.300 -0.045 0.000 0.875 318 R HN 0.692 nan 8.270 nan 0.000 0.462 319 E N -0.468 119.662 120.200 -0.116 0.000 2.338 319 E HA -0.067 4.282 4.350 -0.002 0.000 0.197 319 E C 0.654 177.163 176.600 -0.150 0.000 1.007 319 E CA 1.220 57.591 56.400 -0.048 0.000 0.849 319 E CB 0.085 29.849 29.700 0.106 0.000 0.774 319 E HN 0.375 nan 8.360 nan 0.000 0.506 320 S N 0.017 115.452 115.700 -0.442 0.000 2.624 320 S HA 0.171 4.640 4.470 -0.002 0.000 0.246 320 S C 1.225 175.691 174.600 -0.222 0.000 1.072 320 S CA -0.646 57.261 58.200 -0.488 0.000 1.045 320 S CB 0.058 62.634 63.200 -1.040 0.000 0.851 320 S HN 0.192 nan 8.310 nan 0.000 0.480 321 R N 0.470 120.892 120.500 -0.131 0.000 2.285 321 R HA 0.275 4.614 4.340 -0.002 0.000 0.213 321 R C 1.425 177.697 176.300 -0.047 0.000 1.068 321 R CA 1.123 57.173 56.100 -0.083 0.000 1.004 321 R CB -0.497 29.768 30.300 -0.057 0.000 0.873 321 R HN 0.390 nan 8.270 nan 0.000 0.467 322 A N 1.114 123.916 122.820 -0.030 0.000 2.379 322 A HA 0.336 4.655 4.320 -0.002 0.000 0.236 322 A C 0.318 177.901 177.584 -0.002 0.000 1.272 322 A CA -0.349 51.684 52.037 -0.007 0.000 0.886 322 A CB 0.058 19.063 19.000 0.009 0.000 0.962 322 A HN 0.254 nan 8.150 nan 0.000 0.504 323 I N 0.190 120.748 120.570 -0.019 0.000 2.355 323 I HA 0.419 4.587 4.170 -0.002 0.000 0.288 323 I C -0.081 176.024 176.117 -0.019 0.000 0.999 323 I CA -0.165 61.132 61.300 -0.006 0.000 1.163 323 I CB 1.876 39.880 38.000 0.007 0.000 1.316 323 I HN 0.038 nan 8.210 nan 0.000 0.454 324 T N 3.238 117.790 114.554 -0.002 0.000 2.853 324 T HA 0.552 4.901 4.350 -0.002 0.000 0.311 324 T C 0.457 175.162 174.700 0.008 0.000 1.307 324 T CA 0.324 62.422 62.100 -0.003 0.000 1.019 324 T CB 1.600 70.466 68.868 -0.004 0.000 1.264 324 T HN 0.949 nan 8.240 nan 0.000 0.497 325 G N 2.344 111.148 108.800 0.006 0.000 2.153 325 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.252 325 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.252 325 G C -0.078 174.828 174.900 0.009 0.000 0.994 325 G CA 0.286 45.392 45.100 0.010 0.000 0.698 325 G HN 0.696 nan 8.290 nan 0.000 0.521 326 Q N 0.245 120.050 119.800 0.009 0.000 2.230 326 Q HA 0.561 4.899 4.340 -0.002 0.000 0.253 326 Q C -0.001 176.003 176.000 0.006 0.000 0.919 326 Q CA -0.088 55.726 55.803 0.019 0.000 0.908 326 Q CB 1.500 30.257 28.738 0.032 0.000 1.245 326 Q HN 0.194 nan 8.270 nan 0.000 0.437 327 T N 3.196 117.760 114.554 0.018 0.000 2.738 327 T HA 0.447 4.796 4.350 -0.002 0.000 0.298 327 T C 0.194 174.901 174.700 0.012 0.000 0.962 327 T CA -0.413 61.672 62.100 -0.025 0.000 0.972 327 T CB 0.233 69.086 68.868 -0.024 0.000 0.928 327 T HN 0.250 nan 8.240 nan 0.000 0.474 328 I N 3.895 124.441 120.570 -0.040 0.000 2.339 328 I HA 0.283 4.452 4.170 -0.002 0.000 0.290 328 I C -0.357 175.726 176.117 -0.057 0.000 0.994 328 I CA -0.936 60.381 61.300 0.028 0.000 1.191 328 I CB 0.912 38.935 38.000 0.040 0.000 1.343 328 I HN 0.623 nan 8.210 nan 0.000 0.458 329 Y N 5.066 125.353 120.300 -0.021 0.000 2.404 329 Y HA 0.272 4.820 4.550 -0.002 0.000 0.344 329 Y C 0.482 176.361 175.900 -0.035 0.000 0.995 329 Y CA -0.279 57.800 58.100 -0.037 0.000 1.201 329 Y CB 1.187 39.608 38.460 -0.064 0.000 1.151 329 Y HN 0.237 nan 8.280 nan 0.000 0.517 330 V N 4.202 124.141 119.914 0.041 0.000 2.266 330 V HA 0.199 4.318 4.120 -0.002 0.000 0.266 330 V C -0.556 175.563 176.094 0.042 0.000 1.036 330 V CA -0.551 61.762 62.300 0.021 0.000 0.828 330 V CB 0.500 32.300 31.823 -0.038 0.000 1.081 330 V HN 0.886 nan 8.190 nan 0.000 0.449 331 D N 1.424 121.872 120.400 0.080 0.000 2.783 331 D HA 0.060 4.699 4.640 -0.002 0.000 0.306 331 D C 0.403 176.747 176.300 0.073 0.000 1.633 331 D CA -0.500 53.559 54.000 0.099 0.000 0.796 331 D CB -0.313 40.573 40.800 0.142 0.000 1.230 331 D HN 0.230 nan 8.370 nan 0.000 0.441 332 N N 0.859 119.589 118.700 0.051 0.000 2.708 332 N HA -0.163 4.575 4.740 -0.002 0.000 0.251 332 N C 1.253 176.773 175.510 0.017 0.000 1.123 332 N CA 1.682 54.750 53.050 0.031 0.000 0.739 332 N CB -1.512 36.994 38.487 0.031 0.000 1.113 332 N HN 0.830 nan 8.380 nan 0.000 0.561 333 G N -1.068 107.738 108.800 0.011 0.000 2.159 333 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.256 333 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.256 333 G C 0.894 175.772 174.900 -0.037 0.000 0.977 333 G CA 0.634 45.722 45.100 -0.021 0.000 0.652 333 G HN 0.472 nan 8.290 nan 0.000 0.531 334 L N 2.047 123.266 121.223 -0.007 0.000 2.042 334 L HA -0.056 4.282 4.340 -0.002 0.000 0.210 334 L C 2.531 179.362 176.870 -0.065 0.000 1.076 334 L CA 3.157 58.002 54.840 0.009 0.000 0.749 334 L CB -0.825 41.278 42.059 0.073 0.000 0.893 334 L HN 0.676 nan 8.230 nan 0.000 0.432 335 N N 0.305 118.884 118.700 -0.201 0.000 2.334 335 N HA -0.260 4.479 4.740 -0.002 0.000 0.187 335 N C 1.832 177.146 175.510 -0.327 0.000 1.016 335 N CA 1.934 54.695 53.050 -0.481 0.000 0.879 335 N CB -0.983 36.941 38.487 -0.939 0.000 0.965 335 N HN 0.714 nan 8.380 nan 0.000 0.438 336 I N -3.585 116.859 120.570 -0.210 0.000 2.928 336 I HA 0.093 4.262 4.170 -0.002 0.000 0.266 336 I C 0.202 176.284 176.117 -0.060 0.000 1.234 336 I CA 0.098 61.313 61.300 -0.143 0.000 1.483 336 I CB -0.158 37.773 38.000 -0.115 0.000 1.097 336 I HN 0.004 nan 8.210 nan 0.000 0.455 337 M N 0.576 120.165 119.600 -0.018 0.000 2.235 337 M HA 0.156 4.634 4.480 -0.002 0.000 0.351 337 M C 0.373 176.756 176.300 0.139 0.000 1.178 337 M CA -0.147 55.177 55.300 0.040 0.000 1.143 337 M CB 0.888 33.507 32.600 0.032 0.000 1.530 337 M HN 0.146 nan 8.290 nan 0.000 0.461 338 F N 2.489 122.406 119.950 -0.056 0.000 2.287 338 F HA 0.384 4.910 4.527 -0.002 0.000 0.276 338 F C 0.116 175.886 175.800 -0.050 0.000 1.047 338 F CA 0.457 58.430 58.000 -0.045 0.000 1.194 338 F CB 0.099 39.068 39.000 -0.052 0.000 1.118 338 F HN 0.374 nan 8.300 nan 0.000 0.556 339 L N 1.216 122.307 121.223 -0.221 0.000 2.331 339 L HA 0.416 4.755 4.340 -0.002 0.000 0.275 339 L C -2.110 174.581 176.870 -0.298 0.000 1.022 339 L CA -2.087 52.522 54.840 -0.386 0.000 0.812 339 L CB 0.815 42.618 42.059 -0.426 0.000 1.257 339 L HN -0.040 nan 8.230 nan 0.000 0.435 340 P HA -0.053 nan 4.420 nan 0.000 0.267 340 P C -0.216 176.892 177.300 -0.321 0.000 1.195 340 P CA 0.064 62.772 63.100 -0.653 0.000 0.773 340 P CB 0.661 32.064 31.700 -0.496 0.000 0.837 341 D N 0.150 120.431 120.400 -0.199 0.000 2.305 341 D HA -0.107 4.532 4.640 -0.002 0.000 0.206 341 D C 0.898 177.298 176.300 0.166 0.000 0.974 341 D CA 0.514 54.571 54.000 0.096 0.000 0.871 341 D CB 0.005 40.954 40.800 0.250 0.000 0.947 341 D HN 0.292 nan 8.370 nan 0.000 0.516 342 D N 1.036 121.542 120.400 0.177 0.000 2.355 342 D HA -0.261 4.377 4.640 -0.002 0.000 0.192 342 D C 2.232 178.586 176.300 0.090 0.000 1.014 342 D CA 1.070 55.155 54.000 0.141 0.000 0.862 342 D CB -0.693 40.180 40.800 0.122 0.000 0.986 342 D HN 0.336 nan 8.370 nan 0.000 0.456 343 I N -0.141 120.475 120.570 0.077 0.000 2.286 343 I HA -0.214 3.954 4.170 -0.002 0.000 0.248 343 I C 1.644 177.802 176.117 0.070 0.000 1.115 343 I CA 0.344 61.678 61.300 0.056 0.000 1.392 343 I CB -0.271 37.756 38.000 0.046 0.000 1.065 343 I HN 0.005 nan 8.210 nan 0.000 0.418 344 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 344 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 344 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 344 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 344 Y HN 0.000 nan 8.280 nan 0.000 0.758