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 2o1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLGHQTLGS NDGWGAYSTG TTGGSKASSS NVYTVSNRNQ LVSALGKETN DATA SEQUENCE TTPKIIYIKG TIDMNVDDNL KPLGLNDYKD PEYDLDKYLK AYDPSTWGKK DATA SEQUENCE EPSGTQEEAR ARSQKNQKAR VMVDIPANTT IVGSGTNAKV VGGNFQIKSD DATA SEQUENCE NVIIRNIEFQ DAYDYFPQWD PTDGSSGNWN SQYDNITING GTHIWIDHCT DATA SEQUENCE FNDGSRPDST SPKYYGRKYQ HHDGQTDASN GANYITMSYN YYHDHDKSSI DATA SEQUENCE FGSSDSKTSD DGKLKITLHH NRYKNIVQAA PRVRFGQVHV YNNYYEGSTS DATA SEQUENCE SSSYPFSYAW GIGKSSKIYA QNNVIDVPGL SAAKTISVFS GGTALYDSGT DATA SEQUENCE LLNGTQINAS AANGLSSSVG WTPSLHGSID ASANVKSNVI NQAGAGKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.061 19.000 0.101 0.000 0.831 2 D N 0.493 120.958 120.400 0.109 0.000 2.393 2 D HA 0.308 4.995 4.640 0.077 0.000 0.246 2 D C 1.009 177.422 176.300 0.187 0.000 1.275 2 D CA -0.480 53.609 54.000 0.149 0.000 0.979 2 D CB 0.285 41.195 40.800 0.183 0.000 1.101 2 D HN 0.218 nan 8.370 nan 0.000 0.505 3 L N 0.560 121.875 121.223 0.154 0.000 2.127 3 L HA 0.043 4.429 4.340 0.077 0.000 0.211 3 L C 2.535 179.451 176.870 0.076 0.000 1.089 3 L CA 2.124 57.021 54.840 0.094 0.000 0.757 3 L CB -1.306 40.775 42.059 0.036 0.000 0.899 3 L HN 0.787 nan 8.230 nan 0.000 0.434 4 G N -2.258 106.614 108.800 0.121 0.000 2.432 4 G HA2 -0.262 3.744 3.960 0.077 0.000 0.219 4 G HA3 -0.262 3.744 3.960 0.077 0.000 0.219 4 G C 1.211 176.028 174.900 -0.137 0.000 1.135 4 G CA 0.833 45.849 45.100 -0.141 0.000 0.767 4 G HN 0.510 nan 8.290 nan 0.000 0.550 5 H N -0.859 118.259 119.070 0.081 0.000 2.740 5 H HA 0.294 4.896 4.556 0.077 0.000 0.265 5 H C 1.060 176.447 175.328 0.098 0.000 0.978 5 H CA -0.377 55.722 56.048 0.084 0.000 1.198 5 H CB 0.369 30.184 29.762 0.089 0.000 1.467 5 H HN 0.297 nan 8.280 nan 0.000 0.511 6 Q N 1.306 121.238 119.800 0.221 0.000 2.395 6 Q HA 0.148 4.534 4.340 0.077 0.000 0.271 6 Q C 0.260 176.416 176.000 0.261 0.000 1.026 6 Q CA 0.398 56.337 55.803 0.226 0.000 0.900 6 Q CB 0.907 29.797 28.738 0.253 0.000 1.266 6 Q HN 0.368 nan 8.270 nan 0.000 0.430 7 T N -1.075 113.612 114.554 0.222 0.000 2.950 7 T HA 0.481 4.877 4.350 0.077 0.000 0.288 7 T C -0.441 174.300 174.700 0.068 0.000 1.035 7 T CA -1.065 61.143 62.100 0.179 0.000 1.028 7 T CB 0.885 69.802 68.868 0.080 0.000 1.109 7 T HN 0.400 nan 8.240 nan 0.000 0.514 8 L N 2.471 123.606 121.223 -0.147 0.000 2.462 8 L HA 0.497 4.883 4.340 0.077 0.000 0.272 8 L C 1.004 177.652 176.870 -0.370 0.000 1.166 8 L CA 0.441 54.845 54.840 -0.726 0.000 0.880 8 L CB -0.331 41.331 42.059 -0.660 0.000 1.142 8 L HN 1.016 nan 8.230 nan 0.000 0.473 9 G N 3.026 111.610 108.800 -0.360 0.000 2.474 9 G HA2 0.132 4.138 3.960 0.077 0.000 0.233 9 G HA3 0.132 4.138 3.960 0.077 0.000 0.233 9 G C 0.928 175.755 174.900 -0.122 0.000 1.278 9 G CA 0.179 45.187 45.100 -0.153 0.000 0.861 9 G HN 1.054 nan 8.290 nan 0.000 0.567 10 S N 0.671 116.325 115.700 -0.078 0.000 2.469 10 S HA -0.157 4.359 4.470 0.077 0.000 0.238 10 S C 1.566 176.127 174.600 -0.065 0.000 0.998 10 S CA 1.213 59.372 58.200 -0.069 0.000 0.957 10 S CB -0.146 63.017 63.200 -0.061 0.000 0.764 10 S HN 0.771 nan 8.310 nan 0.000 0.514 11 N N 0.171 118.833 118.700 -0.064 0.000 2.184 11 N HA 0.084 4.871 4.740 0.077 0.000 0.206 11 N C -0.611 174.880 175.510 -0.031 0.000 1.151 11 N CA -0.092 52.915 53.050 -0.072 0.000 0.878 11 N CB -0.324 38.103 38.487 -0.099 0.000 1.014 11 N HN 0.211 nan 8.380 nan 0.000 0.512 12 D N 1.419 121.809 120.400 -0.016 0.000 2.558 12 D HA 0.404 5.091 4.640 0.077 0.000 0.221 12 D C 0.723 177.098 176.300 0.124 0.000 1.143 12 D CA 0.710 54.744 54.000 0.056 0.000 1.010 12 D CB -0.456 40.334 40.800 -0.018 0.000 1.068 12 D HN 0.500 nan 8.370 nan 0.000 0.511 13 G N 1.770 110.679 108.800 0.182 0.000 2.782 13 G HA2 -0.311 3.695 3.960 0.077 0.000 0.228 13 G HA3 -0.311 3.695 3.960 0.077 0.000 0.228 13 G C 0.875 175.911 174.900 0.228 0.000 1.372 13 G CA -0.157 45.097 45.100 0.256 0.000 0.862 13 G HN 0.480 nan 8.290 nan 0.000 0.547 14 W N 0.436 121.902 121.300 0.277 0.000 2.364 14 W HA 0.025 4.730 4.660 0.076 0.000 0.281 14 W C 2.691 179.366 176.519 0.259 0.000 1.219 14 W CA 1.219 58.715 57.345 0.251 0.000 1.220 14 W CB -0.188 29.385 29.460 0.188 0.000 1.127 14 W HN 0.896 nan 8.180 nan 0.000 0.556 15 G N -0.099 108.967 108.800 0.443 0.000 2.479 15 G HA2 -0.199 3.808 3.960 0.077 0.000 0.220 15 G HA3 -0.199 3.808 3.960 0.077 0.000 0.220 15 G C 1.487 176.576 174.900 0.315 0.000 1.115 15 G CA 0.941 46.249 45.100 0.348 0.000 0.757 15 G HN 0.308 nan 8.290 nan 0.000 0.560 16 A N -0.882 122.074 122.820 0.227 0.000 2.208 16 A HA 0.353 4.719 4.320 0.077 0.000 0.209 16 A C 0.793 178.468 177.584 0.153 0.000 1.161 16 A CA -0.486 51.625 52.037 0.124 0.000 0.782 16 A CB -0.308 18.708 19.000 0.027 0.000 0.816 16 A HN 0.352 nan 8.150 nan 0.000 0.477 17 Y N 1.650 122.030 120.300 0.134 0.000 2.578 17 Y HA 0.192 4.789 4.550 0.078 0.000 0.339 17 Y C 1.629 177.520 175.900 -0.015 0.000 1.231 17 Y CA 0.654 58.773 58.100 0.031 0.000 1.461 17 Y CB 0.480 38.926 38.460 -0.023 0.000 1.323 17 Y HN 0.739 nan 8.280 nan 0.000 0.590 18 S N 1.008 116.292 115.700 -0.694 0.000 4.150 18 S HA -0.444 4.072 4.470 0.077 0.000 0.541 18 S C 1.331 175.773 174.600 -0.263 0.000 1.860 18 S CA 2.318 60.241 58.200 -0.462 0.000 4.226 18 S CB -2.278 60.745 63.200 -0.296 0.000 0.445 18 S HN 1.313 nan 8.310 nan 0.000 0.470 19 T N 0.932 115.313 114.554 -0.288 0.000 3.072 19 T HA 0.448 4.845 4.350 0.077 0.000 0.266 19 T C 2.258 176.750 174.700 -0.348 0.000 1.127 19 T CA 1.252 63.155 62.100 -0.328 0.000 1.107 19 T CB -1.376 67.288 68.868 -0.340 0.000 0.910 19 T HN 2.465 nan 8.240 nan 0.000 0.513 20 G N 0.666 109.254 108.800 -0.354 0.000 2.750 20 G HA2 -0.127 3.879 3.960 0.077 0.000 0.228 20 G HA3 -0.127 3.879 3.960 0.077 0.000 0.228 20 G C -0.416 174.426 174.900 -0.097 0.000 1.367 20 G CA -0.339 44.696 45.100 -0.110 0.000 0.871 20 G HN 0.661 nan 8.290 nan 0.000 0.560 21 T N 0.411 114.986 114.554 0.035 0.000 2.912 21 T HA 0.584 4.981 4.350 0.077 0.000 0.326 21 T C 1.202 175.951 174.700 0.082 0.000 1.080 21 T CA 0.482 62.645 62.100 0.105 0.000 1.000 21 T CB 1.169 70.160 68.868 0.206 0.000 1.008 21 T HN 1.368 nan 8.240 nan 0.000 0.473 22 T N -0.580 114.014 114.554 0.067 0.000 2.985 22 T HA 0.466 4.862 4.350 0.077 0.000 0.254 22 T C 1.596 176.351 174.700 0.091 0.000 1.021 22 T CA 0.348 62.490 62.100 0.070 0.000 0.957 22 T CB 0.009 68.895 68.868 0.029 0.000 1.047 22 T HN 0.828 nan 8.240 nan 0.000 0.511 23 G N 1.674 110.535 108.800 0.101 0.000 2.672 23 G HA2 -0.192 3.814 3.960 0.077 0.000 0.324 23 G HA3 -0.192 3.814 3.960 0.077 0.000 0.324 23 G C 0.892 175.818 174.900 0.044 0.000 1.286 23 G CA 0.219 45.370 45.100 0.086 0.000 1.004 23 G HN 1.238 nan 8.290 nan 0.000 0.548 24 G N -0.214 108.595 108.800 0.015 0.000 3.523 24 G HA2 0.467 4.473 3.960 0.077 0.000 0.270 24 G HA3 0.467 4.473 3.960 0.077 0.000 0.270 24 G C 1.637 176.512 174.900 -0.042 0.000 1.134 24 G CA 1.297 46.390 45.100 -0.012 0.000 0.825 24 G HN 1.744 nan 8.290 nan 0.000 0.534 25 S N 0.814 116.506 115.700 -0.013 0.000 2.407 25 S HA -0.169 4.347 4.470 0.077 0.000 0.235 25 S C 1.744 176.371 174.600 0.046 0.000 1.036 25 S CA 1.128 59.331 58.200 0.004 0.000 1.013 25 S CB -0.148 63.096 63.200 0.073 0.000 0.820 25 S HN 0.383 nan 8.310 nan 0.000 0.476 26 K N 1.677 122.099 120.400 0.037 0.000 2.476 26 K HA 0.419 4.786 4.320 0.077 0.000 0.196 26 K C 0.458 177.082 176.600 0.041 0.000 1.025 26 K CA 0.179 56.495 56.287 0.049 0.000 1.138 26 K CB -0.004 32.517 32.500 0.034 0.000 0.860 26 K HN 0.501 nan 8.250 nan 0.000 0.515 27 A N 2.118 124.951 122.820 0.021 0.000 2.567 27 A HA 0.041 4.408 4.320 0.077 0.000 0.240 27 A C 0.665 178.270 177.584 0.036 0.000 1.053 27 A CA -0.008 52.039 52.037 0.016 0.000 0.755 27 A CB 0.018 19.008 19.000 -0.016 0.000 0.978 27 A HN 0.365 nan 8.150 nan 0.000 0.507 28 S N 2.200 117.913 115.700 0.021 0.000 2.608 28 S HA 0.242 4.758 4.470 0.077 0.000 0.261 28 S C 1.414 176.012 174.600 -0.003 0.000 1.314 28 S CA -0.022 58.188 58.200 0.016 0.000 0.992 28 S CB 0.766 63.971 63.200 0.008 0.000 0.935 28 S HN 1.549 nan 8.310 nan 0.000 0.564 29 S N 0.905 116.601 115.700 -0.006 0.000 2.383 29 S HA -0.155 4.361 4.470 0.077 0.000 0.229 29 S C 1.788 176.338 174.600 -0.083 0.000 1.030 29 S CA 1.109 59.295 58.200 -0.022 0.000 1.002 29 S CB -1.313 61.879 63.200 -0.014 0.000 0.829 29 S HN 1.144 nan 8.310 nan 0.000 0.467 30 S N 1.169 116.814 115.700 -0.091 0.000 2.603 30 S HA 0.184 4.700 4.470 0.077 0.000 0.220 30 S C 0.631 175.064 174.600 -0.278 0.000 0.967 30 S CA 0.065 58.177 58.200 -0.148 0.000 0.920 30 S CB -0.663 62.493 63.200 -0.075 0.000 0.773 30 S HN 0.653 nan 8.310 nan 0.000 0.529 31 N N 0.469 119.025 118.700 -0.240 0.000 2.234 31 N HA 0.289 5.076 4.740 0.077 0.000 0.227 31 N C -1.257 174.080 175.510 -0.289 0.000 1.151 31 N CA -0.121 52.781 53.050 -0.247 0.000 0.865 31 N CB 1.401 39.885 38.487 -0.004 0.000 1.066 31 N HN 0.160 nan 8.380 nan 0.000 0.515 32 V N 1.555 121.241 119.914 -0.380 0.000 2.384 32 V HA 0.387 4.553 4.120 0.077 0.000 0.287 32 V C -0.856 175.074 176.094 -0.274 0.000 1.020 32 V CA -0.617 61.589 62.300 -0.158 0.000 0.850 32 V CB 0.200 32.043 31.823 0.033 0.000 0.987 32 V HN 0.117 nan 8.190 nan 0.000 0.436 33 Y N 1.514 121.881 120.300 0.111 0.000 2.524 33 Y HA 0.680 5.277 4.550 0.078 0.000 0.344 33 Y C 0.502 176.503 175.900 0.169 0.000 1.012 33 Y CA -0.910 57.250 58.100 0.100 0.000 1.068 33 Y CB 2.348 40.839 38.460 0.051 0.000 1.249 33 Y HN 0.457 nan 8.280 nan 0.000 0.468 34 T N 2.944 117.666 114.554 0.279 0.000 2.809 34 T HA 0.560 4.956 4.350 0.077 0.000 0.284 34 T C -0.959 173.834 174.700 0.156 0.000 0.992 34 T CA -0.747 61.481 62.100 0.213 0.000 0.957 34 T CB 0.741 69.678 68.868 0.116 0.000 0.942 34 T HN 0.556 nan 8.240 nan 0.000 0.439 35 V N 0.939 120.930 119.914 0.129 0.000 2.735 35 V HA 0.894 5.061 4.120 0.077 0.000 0.310 35 V C 0.324 176.452 176.094 0.055 0.000 1.061 35 V CA -0.736 61.612 62.300 0.079 0.000 0.913 35 V CB 1.996 33.851 31.823 0.053 0.000 1.005 35 V HN 0.876 nan 8.190 nan 0.000 0.428 36 S N 1.324 117.047 115.700 0.038 0.000 2.787 36 S HA 0.349 4.865 4.470 0.077 0.000 0.255 36 S C 0.114 174.723 174.600 0.015 0.000 1.051 36 S CA 0.147 58.361 58.200 0.022 0.000 1.124 36 S CB -0.605 62.606 63.200 0.018 0.000 1.104 36 S HN 1.350 nan 8.310 nan 0.000 0.623 37 N N 0.416 119.127 118.700 0.019 0.000 2.934 37 N HA 0.399 5.185 4.740 0.077 0.000 0.253 37 N C 0.143 175.667 175.510 0.023 0.000 1.466 37 N CA -1.137 51.924 53.050 0.017 0.000 0.858 37 N CB 0.713 39.209 38.487 0.014 0.000 1.459 37 N HN -0.102 nan 8.380 nan 0.000 0.532 38 R N -0.279 120.236 120.500 0.026 0.000 2.081 38 R HA -0.063 4.323 4.340 0.077 0.000 0.235 38 R C 0.621 176.931 176.300 0.018 0.000 1.131 38 R CA 1.633 57.752 56.100 0.032 0.000 0.960 38 R CB -0.468 29.856 30.300 0.040 0.000 0.856 38 R HN 0.591 nan 8.270 nan 0.000 0.436 39 N N 0.901 119.610 118.700 0.015 0.000 2.069 39 N HA -0.207 4.579 4.740 0.077 0.000 0.191 39 N C 1.776 177.284 175.510 -0.003 0.000 1.031 39 N CA 1.615 54.669 53.050 0.007 0.000 0.852 39 N CB -0.315 38.179 38.487 0.011 0.000 1.018 39 N HN 0.446 nan 8.380 nan 0.000 0.423 40 Q N -0.071 119.731 119.800 0.003 0.000 2.079 40 Q HA -0.065 4.322 4.340 0.077 0.000 0.200 40 Q C 2.067 178.045 176.000 -0.037 0.000 0.974 40 Q CA 0.662 56.465 55.803 0.000 0.000 0.840 40 Q CB -0.152 28.601 28.738 0.025 0.000 0.898 40 Q HN 0.219 nan 8.270 nan 0.000 0.430 41 L N 0.284 121.491 121.223 -0.027 0.000 1.994 41 L HA -0.151 4.235 4.340 0.077 0.000 0.208 41 L C 2.138 178.946 176.870 -0.104 0.000 1.071 41 L CA 1.493 56.300 54.840 -0.055 0.000 0.745 41 L CB -0.579 41.482 42.059 0.003 0.000 0.892 41 L HN -0.030 nan 8.230 nan 0.000 0.431 42 V N -0.727 119.148 119.914 -0.066 0.000 2.332 42 V HA -0.295 3.871 4.120 0.077 0.000 0.248 42 V C 2.626 178.659 176.094 -0.101 0.000 1.055 42 V CA 1.939 64.195 62.300 -0.073 0.000 1.038 42 V CB -0.747 31.057 31.823 -0.032 0.000 0.651 42 V HN 0.532 nan 8.190 nan 0.000 0.450 43 S N -0.034 115.610 115.700 -0.093 0.000 2.370 43 S HA -0.204 4.313 4.470 0.077 0.000 0.226 43 S C 2.204 176.668 174.600 -0.226 0.000 1.033 43 S CA 1.519 59.657 58.200 -0.104 0.000 1.011 43 S CB -0.505 62.664 63.200 -0.051 0.000 0.852 43 S HN 0.670 nan 8.310 nan 0.000 0.457 44 A N 1.281 123.874 122.820 -0.377 0.000 1.877 44 A HA -0.004 4.363 4.320 0.077 0.000 0.216 44 A C 2.132 179.345 177.584 -0.618 0.000 1.186 44 A CA 1.185 52.690 52.037 -0.886 0.000 0.620 44 A CB -0.729 17.753 19.000 -0.862 0.000 0.822 44 A HN 0.450 nan 8.150 nan 0.000 0.443 45 L N -1.186 119.828 121.223 -0.348 0.000 2.046 45 L HA 0.067 4.453 4.340 0.077 0.000 0.208 45 L C 1.934 178.705 176.870 -0.165 0.000 1.077 45 L CA 0.737 55.435 54.840 -0.236 0.000 0.747 45 L CB -1.216 40.719 42.059 -0.207 0.000 0.896 45 L HN 0.693 nan 8.230 nan 0.000 0.432 46 G N 0.018 108.732 108.800 -0.143 0.000 2.564 46 G HA2 -0.315 3.691 3.960 0.077 0.000 0.273 46 G HA3 -0.315 3.691 3.960 0.077 0.000 0.273 46 G C -0.105 174.759 174.900 -0.060 0.000 1.242 46 G CA 0.226 45.277 45.100 -0.083 0.000 0.951 46 G HN 0.272 nan 8.290 nan 0.000 0.564 47 K N 0.213 120.591 120.400 -0.037 0.000 2.416 47 K HA 0.480 4.847 4.320 0.077 0.000 0.244 47 K C 1.583 178.170 176.600 -0.022 0.000 1.044 47 K CA -0.154 56.117 56.287 -0.026 0.000 0.972 47 K CB 0.831 33.323 32.500 -0.014 0.000 1.286 47 K HN 0.591 nan 8.250 nan 0.000 0.500 48 E N 0.367 120.559 120.200 -0.014 0.000 2.265 48 E HA -0.166 4.231 4.350 0.077 0.000 0.196 48 E C 1.403 178.001 176.600 -0.003 0.000 0.996 48 E CA 1.659 58.054 56.400 -0.009 0.000 0.832 48 E CB -0.230 29.468 29.700 -0.004 0.000 0.756 48 E HN 0.663 nan 8.360 nan 0.000 0.491 49 T N -0.631 113.923 114.554 -0.001 0.000 3.113 49 T HA -0.084 4.312 4.350 0.077 0.000 0.263 49 T C 1.076 175.780 174.700 0.007 0.000 1.143 49 T CA 0.267 62.370 62.100 0.004 0.000 1.090 49 T CB -0.186 68.685 68.868 0.005 0.000 0.922 49 T HN -0.119 nan 8.240 nan 0.000 0.521 50 N N 2.892 121.593 118.700 0.002 0.000 3.050 50 N HA 0.086 4.872 4.740 0.077 0.000 0.289 50 N C 0.974 176.491 175.510 0.012 0.000 1.209 50 N CA 0.141 53.196 53.050 0.008 0.000 1.154 50 N CB 0.083 38.566 38.487 -0.008 0.000 1.444 50 N HN 0.539 nan 8.380 nan 0.000 0.529 51 T N -2.869 111.695 114.554 0.017 0.000 3.069 51 T HA 0.068 4.465 4.350 0.077 0.000 0.252 51 T C 0.526 175.241 174.700 0.024 0.000 1.053 51 T CA -0.337 61.775 62.100 0.019 0.000 0.964 51 T CB -0.504 68.374 68.868 0.017 0.000 1.005 51 T HN 0.232 nan 8.240 nan 0.000 0.532 52 T N 3.702 118.275 114.554 0.031 0.000 2.946 52 T HA 0.245 4.641 4.350 0.077 0.000 0.311 52 T C -2.671 172.051 174.700 0.037 0.000 1.063 52 T CA -1.171 60.949 62.100 0.034 0.000 1.139 52 T CB 0.037 68.931 68.868 0.043 0.000 0.994 52 T HN 0.084 nan 8.240 nan 0.000 0.547 53 P HA 0.066 nan 4.420 nan 0.000 0.260 53 P C -0.203 177.119 177.300 0.036 0.000 1.172 53 P CA 0.243 63.359 63.100 0.026 0.000 0.760 53 P CB 0.165 31.877 31.700 0.020 0.000 0.773 54 K N 3.060 123.483 120.400 0.038 0.000 2.502 54 K HA 0.658 5.024 4.320 0.077 0.000 0.257 54 K C -1.349 175.263 176.600 0.020 0.000 0.938 54 K CA -0.924 55.410 56.287 0.077 0.000 0.819 54 K CB 1.773 34.377 32.500 0.172 0.000 1.333 54 K HN 0.190 nan 8.250 nan 0.000 0.434 55 I N 3.046 123.627 120.570 0.017 0.000 2.465 55 I HA 0.413 4.630 4.170 0.077 0.000 0.291 55 I C -0.725 175.388 176.117 -0.007 0.000 1.014 55 I CA -1.068 60.167 61.300 -0.110 0.000 1.093 55 I CB 1.793 39.629 38.000 -0.273 0.000 1.267 55 I HN 0.509 nan 8.210 nan 0.000 0.431 56 I N 6.210 126.711 120.570 -0.115 0.000 2.410 56 I HA 0.308 4.524 4.170 0.077 0.000 0.286 56 I C -1.155 174.874 176.117 -0.147 0.000 1.009 56 I CA -0.569 60.724 61.300 -0.011 0.000 1.111 56 I CB 1.263 39.258 38.000 -0.009 0.000 1.262 56 I HN 0.377 nan 8.210 nan 0.000 0.443 57 Y N 6.338 126.679 120.300 0.068 0.000 2.326 57 Y HA 0.473 5.070 4.550 0.077 0.000 0.337 57 Y C 0.317 176.236 175.900 0.032 0.000 1.023 57 Y CA -0.481 57.643 58.100 0.041 0.000 1.143 57 Y CB 1.053 39.536 38.460 0.038 0.000 1.183 57 Y HN 0.356 nan 8.280 nan 0.000 0.485 58 I N 4.526 125.176 120.570 0.134 0.000 2.325 58 I HA 0.221 4.437 4.170 0.077 0.000 0.291 58 I C -0.148 176.002 176.117 0.056 0.000 1.019 58 I CA -0.595 60.747 61.300 0.069 0.000 1.302 58 I CB 1.076 39.081 38.000 0.009 0.000 1.401 58 I HN 0.469 nan 8.210 nan 0.000 0.485 59 K N 5.841 126.267 120.400 0.043 0.000 2.316 59 K HA 0.553 4.920 4.320 0.077 0.000 0.267 59 K C 0.361 176.958 176.600 -0.004 0.000 1.025 59 K CA 0.048 56.348 56.287 0.020 0.000 0.896 59 K CB 1.089 33.604 32.500 0.025 0.000 1.124 59 K HN 0.848 nan 8.250 nan 0.000 0.451 60 G N 2.223 111.010 108.800 -0.022 0.000 2.539 60 G HA2 -0.263 3.743 3.960 0.077 0.000 0.256 60 G HA3 -0.263 3.743 3.960 0.077 0.000 0.256 60 G C -0.633 174.236 174.900 -0.052 0.000 1.233 60 G CA -0.308 44.771 45.100 -0.034 0.000 0.936 60 G HN 0.541 nan 8.290 nan 0.000 0.571 61 T N 1.182 115.708 114.554 -0.047 0.000 2.744 61 T HA 0.580 4.977 4.350 0.077 0.000 0.291 61 T C 0.437 175.112 174.700 -0.042 0.000 0.957 61 T CA -0.028 62.037 62.100 -0.059 0.000 1.002 61 T CB 0.694 69.531 68.868 -0.051 0.000 0.919 61 T HN 0.540 nan 8.240 nan 0.000 0.468 62 I N 3.548 124.087 120.570 -0.052 0.000 2.330 62 I HA 0.221 4.438 4.170 0.077 0.000 0.286 62 I C 0.030 176.137 176.117 -0.017 0.000 1.025 62 I CA -0.784 60.504 61.300 -0.021 0.000 1.197 62 I CB 0.954 38.955 38.000 0.002 0.000 1.358 62 I HN 0.480 nan 8.210 nan 0.000 0.467 63 D N 6.926 127.324 120.400 -0.002 0.000 2.295 63 D HA 0.184 4.870 4.640 0.077 0.000 0.248 63 D C 0.696 177.018 176.300 0.036 0.000 1.154 63 D CA -0.219 53.787 54.000 0.011 0.000 0.857 63 D CB 1.209 42.014 40.800 0.008 0.000 1.117 63 D HN 0.332 nan 8.370 nan 0.000 0.468 64 M N 2.211 121.841 119.600 0.050 0.000 2.514 64 M HA 0.036 4.562 4.480 0.077 0.000 0.258 64 M C 0.378 176.735 176.300 0.094 0.000 1.119 64 M CA 0.259 55.601 55.300 0.070 0.000 1.111 64 M CB -0.361 32.283 32.600 0.073 0.000 1.390 64 M HN 0.323 nan 8.290 nan 0.000 0.475 65 N N 2.423 121.192 118.700 0.116 0.000 3.303 65 N HA 0.199 4.985 4.740 0.077 0.000 0.304 65 N C -0.548 175.037 175.510 0.125 0.000 1.302 65 N CA 0.113 53.282 53.050 0.199 0.000 1.213 65 N CB 0.469 39.111 38.487 0.259 0.000 1.481 65 N HN 0.130 nan 8.380 nan 0.000 0.546 66 V N -1.951 118.023 119.914 0.100 0.000 3.007 66 V HA 0.511 4.677 4.120 0.077 0.000 0.311 66 V C -0.196 175.927 176.094 0.049 0.000 1.120 66 V CA -1.231 61.097 62.300 0.048 0.000 0.980 66 V CB 2.163 34.005 31.823 0.032 0.000 1.033 66 V HN 0.111 nan 8.190 nan 0.000 0.429 67 D N 0.819 121.230 120.400 0.018 0.000 2.440 67 D HA 0.215 4.901 4.640 0.077 0.000 0.269 67 D C 0.536 176.849 176.300 0.021 0.000 1.249 67 D CA -0.133 53.879 54.000 0.020 0.000 1.055 67 D CB 0.323 41.121 40.800 -0.004 0.000 1.104 67 D HN 0.498 nan 8.370 nan 0.000 0.561 68 D N -1.318 119.093 120.400 0.019 0.000 2.310 68 D HA -0.083 4.604 4.640 0.077 0.000 0.212 68 D C 0.460 176.767 176.300 0.012 0.000 0.965 68 D CA 0.667 54.677 54.000 0.017 0.000 0.879 68 D CB -0.169 40.641 40.800 0.016 0.000 0.921 68 D HN 0.333 nan 8.370 nan 0.000 0.510 69 N N 0.195 118.899 118.700 0.007 0.000 2.251 69 N HA 0.117 4.903 4.740 0.077 0.000 0.217 69 N C 0.613 176.125 175.510 0.003 0.000 1.124 69 N CA -0.039 53.014 53.050 0.004 0.000 0.843 69 N CB 1.064 39.551 38.487 0.000 0.000 1.024 69 N HN 0.152 nan 8.380 nan 0.000 0.501 70 L N -0.869 120.358 121.223 0.006 0.000 4.496 70 L HA -0.271 4.115 4.340 0.077 0.000 0.419 70 L C -0.279 176.590 176.870 -0.001 0.000 1.139 70 L CA 0.924 55.768 54.840 0.006 0.000 0.975 70 L CB -1.680 40.383 42.059 0.006 0.000 2.099 70 L HN 0.120 nan 8.230 nan 0.000 0.818 71 K N 1.316 121.712 120.400 -0.007 0.000 2.339 71 K HA 0.348 4.715 4.320 0.077 0.000 0.286 71 K C -2.078 174.506 176.600 -0.026 0.000 1.050 71 K CA -1.721 54.555 56.287 -0.018 0.000 0.956 71 K CB 0.531 33.016 32.500 -0.025 0.000 0.990 71 K HN -0.176 nan 8.250 nan 0.000 0.475 72 P HA -0.031 nan 4.420 nan 0.000 0.265 72 P C -0.840 176.412 177.300 -0.080 0.000 1.187 72 P CA 0.364 63.444 63.100 -0.033 0.000 0.766 72 P CB 0.481 32.163 31.700 -0.031 0.000 0.820 73 L N 2.266 123.428 121.223 -0.103 0.000 2.346 73 L HA 0.759 5.146 4.340 0.077 0.000 0.276 73 L C 0.926 177.597 176.870 -0.332 0.000 1.006 73 L CA -0.320 54.348 54.840 -0.286 0.000 0.817 73 L CB 2.155 43.952 42.059 -0.436 0.000 1.272 73 L HN 0.462 nan 8.230 nan 0.000 0.421 74 G N 0.689 109.200 108.800 -0.481 0.000 3.211 74 G HA2 0.396 4.402 3.960 0.077 0.000 0.262 74 G HA3 0.396 4.402 3.960 0.077 0.000 0.262 74 G C 0.394 174.823 174.900 -0.786 0.000 1.352 74 G CA -0.690 44.058 45.100 -0.586 0.000 1.004 74 G HN 0.598 nan 8.290 nan 0.000 0.559 75 L N -0.241 120.409 121.223 -0.955 0.000 1.997 75 L HA -0.180 4.206 4.340 0.077 0.000 0.216 75 L C 2.407 179.244 176.870 -0.055 0.000 1.074 75 L CA 1.759 56.286 54.840 -0.522 0.000 0.763 75 L CB -0.130 41.774 42.059 -0.258 0.000 0.890 75 L HN 0.435 nan 8.230 nan 0.000 0.434 76 N N 0.030 118.679 118.700 -0.085 0.000 2.309 76 N HA -0.175 4.612 4.740 0.077 0.000 0.182 76 N C 1.352 176.845 175.510 -0.027 0.000 1.018 76 N CA 1.410 54.462 53.050 0.004 0.000 0.876 76 N CB -0.373 38.105 38.487 -0.015 0.000 0.972 76 N HN 0.514 nan 8.380 nan 0.000 0.434 77 D N -0.480 119.820 120.400 -0.168 0.000 2.183 77 D HA -0.107 4.580 4.640 0.077 0.000 0.203 77 D C 1.234 177.464 176.300 -0.115 0.000 0.969 77 D CA 0.896 54.763 54.000 -0.220 0.000 0.842 77 D CB -0.033 40.507 40.800 -0.433 0.000 0.957 77 D HN 0.337 nan 8.370 nan 0.000 0.484 78 Y N 0.944 121.301 120.300 0.094 0.000 2.448 78 Y HA 0.100 4.697 4.550 0.078 0.000 0.289 78 Y C 1.154 177.132 175.900 0.131 0.000 1.114 78 Y CA -0.163 58.040 58.100 0.171 0.000 1.235 78 Y CB -0.217 38.462 38.460 0.365 0.000 1.045 78 Y HN -0.248 nan 8.280 nan 0.000 0.554 79 K N 2.505 123.123 120.400 0.364 0.000 2.491 79 K HA -0.106 4.260 4.320 0.077 0.000 0.279 79 K C -0.474 176.182 176.600 0.094 0.000 1.026 79 K CA 0.130 56.557 56.287 0.234 0.000 1.070 79 K CB 0.059 32.779 32.500 0.367 0.000 0.887 79 K HN 0.132 nan 8.250 nan 0.000 0.481 80 D N 5.067 125.459 120.400 -0.013 0.000 2.488 80 D HA -0.016 4.670 4.640 0.077 0.000 0.238 80 D C -1.646 174.715 176.300 0.101 0.000 1.138 80 D CA -1.263 52.755 54.000 0.031 0.000 0.873 80 D CB 1.031 41.830 40.800 -0.002 0.000 1.183 80 D HN 0.311 nan 8.370 nan 0.000 0.458 81 P HA -0.168 nan 4.420 nan 0.000 0.218 81 P C 0.269 177.619 177.300 0.085 0.000 1.146 81 P CA 1.284 64.429 63.100 0.075 0.000 0.813 81 P CB 0.133 31.864 31.700 0.052 0.000 0.778 82 E N -2.991 117.267 120.200 0.097 0.000 2.442 82 E HA -0.051 4.345 4.350 0.077 0.000 0.195 82 E C 0.260 176.946 176.600 0.143 0.000 1.030 82 E CA -0.220 56.240 56.400 0.099 0.000 0.869 82 E CB -0.129 29.625 29.700 0.089 0.000 0.857 82 E HN 0.292 nan 8.360 nan 0.000 0.505 83 Y N 1.822 122.157 120.300 0.058 0.000 2.319 83 Y HA 0.182 4.777 4.550 0.076 0.000 0.328 83 Y C -0.730 175.240 175.900 0.117 0.000 1.133 83 Y CA -0.290 57.867 58.100 0.096 0.000 1.265 83 Y CB 0.837 39.334 38.460 0.062 0.000 1.218 83 Y HN -0.208 nan 8.280 nan 0.000 0.508 84 D N 4.903 124.894 120.400 -0.682 0.000 2.891 84 D HA 0.117 4.803 4.640 0.077 0.000 0.224 84 D C -0.035 175.862 176.300 -0.672 0.000 1.321 84 D CA -0.561 53.123 54.000 -0.527 0.000 0.929 84 D CB 1.132 41.808 40.800 -0.208 0.000 1.551 84 D HN 0.528 nan 8.370 nan 0.000 0.574 85 L N 4.024 124.930 121.223 -0.529 0.000 2.042 85 L HA -0.026 4.360 4.340 0.077 0.000 0.210 85 L C 1.542 178.295 176.870 -0.195 0.000 1.076 85 L CA 2.427 57.103 54.840 -0.273 0.000 0.749 85 L CB -0.649 41.358 42.059 -0.086 0.000 0.893 85 L HN 0.748 nan 8.230 nan 0.000 0.432 86 D N -0.872 119.416 120.400 -0.187 0.000 2.123 86 D HA -0.252 4.435 4.640 0.077 0.000 0.196 86 D C 2.060 178.276 176.300 -0.140 0.000 0.992 86 D CA 1.797 55.698 54.000 -0.164 0.000 0.833 86 D CB -0.018 40.707 40.800 -0.125 0.000 0.954 86 D HN 0.393 nan 8.370 nan 0.000 0.455 87 K N -1.344 118.971 120.400 -0.142 0.000 2.167 87 K HA -0.112 4.254 4.320 0.077 0.000 0.203 87 K C 1.987 178.488 176.600 -0.164 0.000 1.052 87 K CA 0.635 56.837 56.287 -0.143 0.000 0.956 87 K CB -0.253 32.170 32.500 -0.128 0.000 0.735 87 K HN 0.269 nan 8.250 nan 0.000 0.451 88 Y N 1.828 122.003 120.300 -0.207 0.000 2.145 88 Y HA -0.215 4.381 4.550 0.077 0.000 0.286 88 Y C 1.803 177.675 175.900 -0.047 0.000 1.145 88 Y CA 1.435 59.496 58.100 -0.065 0.000 1.148 88 Y CB -0.156 38.404 38.460 0.166 0.000 0.981 88 Y HN -0.083 nan 8.280 nan 0.000 0.507 89 L N 0.139 121.436 121.223 0.124 0.000 2.046 89 L HA -0.249 4.137 4.340 0.077 0.000 0.208 89 L C 2.577 179.450 176.870 0.006 0.000 1.077 89 L CA 1.886 56.766 54.840 0.067 0.000 0.747 89 L CB -0.515 41.413 42.059 -0.218 0.000 0.896 89 L HN 0.162 nan 8.230 nan 0.000 0.432 90 K N 0.019 120.349 120.400 -0.116 0.000 2.103 90 K HA -0.126 4.241 4.320 0.077 0.000 0.204 90 K C 2.165 178.623 176.600 -0.238 0.000 1.052 90 K CA 1.051 57.261 56.287 -0.129 0.000 0.945 90 K CB -0.025 32.402 32.500 -0.121 0.000 0.722 90 K HN 0.257 nan 8.250 nan 0.000 0.443 91 A N 0.206 122.732 122.820 -0.490 0.000 1.902 91 A HA -0.154 4.212 4.320 0.077 0.000 0.217 91 A C 1.108 178.133 177.584 -0.932 0.000 1.181 91 A CA 1.348 52.862 52.037 -0.873 0.000 0.623 91 A CB -0.472 17.578 19.000 -1.584 0.000 0.818 91 A HN 0.431 nan 8.150 nan 0.000 0.443 92 Y N -0.234 119.793 120.300 -0.455 0.000 2.584 92 Y HA 0.239 4.836 4.550 0.077 0.000 0.254 92 Y C 0.271 175.929 175.900 -0.404 0.000 1.177 92 Y CA -1.636 56.109 58.100 -0.591 0.000 1.216 92 Y CB -0.227 37.817 38.460 -0.694 0.000 1.172 92 Y HN 0.193 nan 8.280 nan 0.000 0.529 93 D N 2.588 122.840 120.400 -0.247 0.000 2.520 93 D HA -0.041 4.645 4.640 0.077 0.000 0.243 93 D C -1.691 174.452 176.300 -0.263 0.000 1.160 93 D CA -1.059 52.654 54.000 -0.478 0.000 0.877 93 D CB 1.471 42.208 40.800 -0.105 0.000 1.150 93 D HN 0.090 nan 8.370 nan 0.000 0.494 94 P HA -0.208 nan 4.420 nan 0.000 0.217 94 P C 1.478 178.779 177.300 0.001 0.000 1.148 94 P CA 1.448 64.518 63.100 -0.050 0.000 0.834 94 P CB 0.094 31.769 31.700 -0.043 0.000 0.783 95 S N -1.282 114.398 115.700 -0.034 0.000 2.400 95 S HA -0.161 4.356 4.470 0.077 0.000 0.232 95 S C 1.782 176.392 174.600 0.018 0.000 1.025 95 S CA 2.263 60.463 58.200 0.000 0.000 0.993 95 S CB -1.312 61.889 63.200 0.000 0.000 0.808 95 S HN 0.341 nan 8.310 nan 0.000 0.478 96 T N -4.459 110.120 114.554 0.042 0.000 2.987 96 T HA 0.160 4.556 4.350 0.077 0.000 0.248 96 T C 1.535 176.310 174.700 0.125 0.000 0.997 96 T CA 0.078 62.217 62.100 0.064 0.000 1.013 96 T CB -0.615 68.289 68.868 0.059 0.000 1.077 96 T HN 0.597 nan 8.240 nan 0.000 0.483 97 W N 2.865 124.142 121.300 -0.038 0.000 2.812 97 W HA 0.346 5.053 4.660 0.077 0.000 0.263 97 W C 1.048 177.574 176.519 0.013 0.000 1.284 97 W CA 0.848 58.197 57.345 0.006 0.000 1.430 97 W CB -0.064 29.432 29.460 0.061 0.000 1.088 97 W HN 0.577 nan 8.180 nan 0.000 0.623 98 G N 1.908 110.757 108.800 0.083 0.000 2.553 98 G HA2 -0.343 3.663 3.960 0.077 0.000 0.242 98 G HA3 -0.343 3.663 3.960 0.077 0.000 0.242 98 G C 0.450 175.403 174.900 0.089 0.000 1.277 98 G CA 0.412 45.514 45.100 0.003 0.000 0.910 98 G HN 0.209 nan 8.290 nan 0.000 0.576 99 K N 0.807 121.213 120.400 0.010 0.000 2.373 99 K HA 0.104 4.470 4.320 0.077 0.000 0.202 99 K C 1.069 177.671 176.600 0.004 0.000 1.025 99 K CA 0.328 56.637 56.287 0.037 0.000 1.115 99 K CB 0.379 32.878 32.500 -0.001 0.000 0.858 99 K HN 0.685 nan 8.250 nan 0.000 0.525 100 K N 1.664 122.025 120.400 -0.065 0.000 2.319 100 K HA 0.077 4.443 4.320 0.077 0.000 0.265 100 K C -0.126 176.590 176.600 0.194 0.000 1.000 100 K CA -0.366 55.885 56.287 -0.060 0.000 0.943 100 K CB 0.867 33.212 32.500 -0.258 0.000 0.950 100 K HN -0.072 nan 8.250 nan 0.000 0.485 101 E N 2.499 122.775 120.200 0.126 0.000 2.480 101 E HA 0.006 4.403 4.350 0.077 0.000 0.258 101 E C -1.968 174.814 176.600 0.303 0.000 0.984 101 E CA -1.683 54.788 56.400 0.120 0.000 0.930 101 E CB 0.229 29.948 29.700 0.032 0.000 0.936 101 E HN 0.343 nan 8.360 nan 0.000 0.466 102 P HA -0.076 nan 4.420 nan 0.000 0.261 102 P C -1.114 176.024 177.300 -0.270 0.000 1.183 102 P CA 0.491 63.199 63.100 -0.653 0.000 0.761 102 P CB 0.684 31.649 31.700 -1.225 0.000 0.785 103 S N 1.785 117.474 115.700 -0.019 0.000 2.671 103 S HA 0.881 5.397 4.470 0.077 0.000 0.277 103 S C -0.027 174.722 174.600 0.248 0.000 1.165 103 S CA -0.153 58.138 58.200 0.152 0.000 0.822 103 S CB 1.581 64.932 63.200 0.251 0.000 1.150 103 S HN 0.825 nan 8.310 nan 0.000 0.479 104 G N 0.545 109.468 108.800 0.206 0.000 2.627 104 G HA2 -0.100 3.907 3.960 0.077 0.000 0.214 104 G HA3 -0.100 3.907 3.960 0.077 0.000 0.214 104 G C 0.520 175.522 174.900 0.170 0.000 1.331 104 G CA 0.210 45.427 45.100 0.194 0.000 0.891 104 G HN 1.386 nan 8.290 nan 0.000 0.539 105 T N 0.549 115.182 114.554 0.132 0.000 2.607 105 T HA -0.174 4.223 4.350 0.077 0.000 0.267 105 T C 2.388 177.188 174.700 0.167 0.000 1.049 105 T CA 2.244 64.413 62.100 0.116 0.000 1.162 105 T CB -0.308 68.603 68.868 0.072 0.000 0.863 105 T HN 0.523 nan 8.240 nan 0.000 0.424 106 Q N 0.429 120.336 119.800 0.177 0.000 2.079 106 Q HA -0.077 4.310 4.340 0.077 0.000 0.200 106 Q C 2.421 178.756 176.000 0.557 0.000 0.974 106 Q CA 1.418 57.410 55.803 0.316 0.000 0.840 106 Q CB -0.454 28.373 28.738 0.147 0.000 0.898 106 Q HN 0.552 nan 8.270 nan 0.000 0.430 107 E N 1.231 121.724 120.200 0.488 0.000 2.072 107 E HA -0.162 4.235 4.350 0.077 0.000 0.191 107 E C 1.603 178.347 176.600 0.240 0.000 0.985 107 E CA 1.395 58.023 56.400 0.380 0.000 0.801 107 E CB 0.025 29.737 29.700 0.020 0.000 0.750 107 E HN 0.386 nan 8.360 nan 0.000 0.452 108 E N -0.188 120.120 120.200 0.181 0.000 2.110 108 E HA -0.159 4.237 4.350 0.077 0.000 0.193 108 E C 2.002 178.666 176.600 0.106 0.000 0.988 108 E CA 1.032 57.502 56.400 0.117 0.000 0.804 108 E CB -0.205 29.554 29.700 0.098 0.000 0.745 108 E HN 0.398 nan 8.360 nan 0.000 0.458 109 A N 1.439 124.358 122.820 0.165 0.000 1.898 109 A HA -0.172 4.195 4.320 0.077 0.000 0.216 109 A C 2.098 179.709 177.584 0.045 0.000 1.181 109 A CA 1.164 53.290 52.037 0.148 0.000 0.620 109 A CB -0.370 18.778 19.000 0.246 0.000 0.819 109 A HN 0.051 nan 8.150 nan 0.000 0.442 110 R N -0.264 120.315 120.500 0.131 0.000 2.081 110 R HA -0.131 4.256 4.340 0.077 0.000 0.235 110 R C 2.282 178.432 176.300 -0.249 0.000 1.131 110 R CA 1.481 57.446 56.100 -0.225 0.000 0.960 110 R CB -0.398 29.938 30.300 0.060 0.000 0.856 110 R HN 0.449 nan 8.270 nan 0.000 0.436 111 A N 1.014 123.796 122.820 -0.063 0.000 1.930 111 A HA -0.132 4.234 4.320 0.077 0.000 0.217 111 A C 2.186 179.710 177.584 -0.099 0.000 1.175 111 A CA 1.129 53.131 52.037 -0.059 0.000 0.627 111 A CB -0.374 18.626 19.000 0.000 0.000 0.815 111 A HN 0.324 nan 8.150 nan 0.000 0.443 112 R N -0.308 120.131 120.500 -0.102 0.000 2.075 112 R HA -0.068 4.318 4.340 0.077 0.000 0.232 112 R C 2.528 178.711 176.300 -0.196 0.000 1.126 112 R CA 1.489 57.528 56.100 -0.101 0.000 0.963 112 R CB -0.384 29.884 30.300 -0.053 0.000 0.858 112 R HN 0.516 nan 8.270 nan 0.000 0.435 113 S N 0.997 116.450 115.700 -0.412 0.000 2.359 113 S HA -0.234 4.282 4.470 0.077 0.000 0.224 113 S C 1.895 176.127 174.600 -0.613 0.000 1.035 113 S CA 1.264 58.990 58.200 -0.790 0.000 1.018 113 S CB -0.242 61.840 63.200 -1.865 0.000 0.876 113 S HN 0.385 nan 8.310 nan 0.000 0.448 114 Q N 1.186 120.730 119.800 -0.427 0.000 2.096 114 Q HA -0.170 4.217 4.340 0.077 0.000 0.204 114 Q C 1.835 177.864 176.000 0.048 0.000 0.982 114 Q CA 1.374 57.171 55.803 -0.010 0.000 0.850 114 Q CB -0.138 28.592 28.738 -0.014 0.000 0.901 114 Q HN 0.479 nan 8.270 nan 0.000 0.422 115 K N 0.094 120.485 120.400 -0.016 0.000 2.147 115 K HA -0.106 4.260 4.320 0.077 0.000 0.205 115 K C 1.850 178.460 176.600 0.016 0.000 1.049 115 K CA 1.209 57.507 56.287 0.018 0.000 0.936 115 K CB -0.048 32.453 32.500 0.003 0.000 0.722 115 K HN 0.251 nan 8.250 nan 0.000 0.446 116 N N 1.251 119.949 118.700 -0.003 0.000 2.120 116 N HA -0.217 4.570 4.740 0.077 0.000 0.188 116 N C 1.802 177.303 175.510 -0.016 0.000 1.024 116 N CA 1.238 54.319 53.050 0.052 0.000 0.852 116 N CB -0.184 38.374 38.487 0.118 0.000 1.003 116 N HN 0.340 nan 8.380 nan 0.000 0.424 117 Q N 1.037 120.701 119.800 -0.227 0.000 2.083 117 Q HA -0.061 4.325 4.340 0.077 0.000 0.198 117 Q C 1.990 177.803 176.000 -0.311 0.000 0.969 117 Q CA 1.130 56.504 55.803 -0.715 0.000 0.838 117 Q CB 0.066 28.418 28.738 -0.644 0.000 0.900 117 Q HN 0.216 nan 8.270 nan 0.000 0.436 118 K N -0.045 120.327 120.400 -0.048 0.000 2.113 118 K HA -0.189 4.178 4.320 0.077 0.000 0.208 118 K C 1.874 178.456 176.600 -0.029 0.000 1.047 118 K CA 1.244 57.539 56.287 0.013 0.000 0.928 118 K CB -0.250 32.369 32.500 0.198 0.000 0.716 118 K HN 0.295 nan 8.250 nan 0.000 0.446 119 A N 1.455 124.273 122.820 -0.003 0.000 1.978 119 A HA -0.157 4.209 4.320 0.077 0.000 0.220 119 A C 1.993 179.591 177.584 0.024 0.000 1.170 119 A CA 1.250 53.301 52.037 0.023 0.000 0.636 119 A CB -0.278 18.749 19.000 0.046 0.000 0.810 119 A HN 0.246 nan 8.150 nan 0.000 0.448 120 R N -0.661 119.849 120.500 0.017 0.000 2.075 120 R HA 0.003 4.389 4.340 0.077 0.000 0.220 120 R C 2.216 178.517 176.300 0.002 0.000 1.118 120 R CA 1.625 57.757 56.100 0.053 0.000 0.986 120 R CB -1.530 28.872 30.300 0.171 0.000 0.884 120 R HN 0.631 nan 8.270 nan 0.000 0.439 121 V N -1.579 118.271 119.914 -0.106 0.000 2.788 121 V HA 0.194 4.360 4.120 0.077 0.000 0.251 121 V C 1.328 177.373 176.094 -0.083 0.000 1.068 121 V CA 0.469 62.683 62.300 -0.144 0.000 1.090 121 V CB -0.297 31.305 31.823 -0.368 0.000 0.710 121 V HN 0.049 nan 8.190 nan 0.000 0.467 122 M N 1.206 120.760 119.600 -0.077 0.000 2.209 122 M HA 0.616 5.142 4.480 0.077 0.000 0.355 122 M C -1.375 174.957 176.300 0.053 0.000 1.171 122 M CA -0.190 55.127 55.300 0.028 0.000 1.069 122 M CB 1.665 34.305 32.600 0.066 0.000 1.622 122 M HN 0.125 nan 8.290 nan 0.000 0.459 123 V N 4.527 124.492 119.914 0.085 0.000 2.623 123 V HA 0.333 4.499 4.120 0.077 0.000 0.304 123 V C -1.227 174.860 176.094 -0.012 0.000 1.054 123 V CA -0.829 61.485 62.300 0.024 0.000 0.882 123 V CB 2.393 34.226 31.823 0.017 0.000 1.002 123 V HN 0.773 nan 8.190 nan 0.000 0.424 124 D N 4.755 125.133 120.400 -0.037 0.000 2.256 124 D HA 0.405 5.091 4.640 0.077 0.000 0.250 124 D C -0.214 176.024 176.300 -0.104 0.000 1.093 124 D CA -0.141 53.833 54.000 -0.043 0.000 0.882 124 D CB 1.339 42.126 40.800 -0.021 0.000 1.185 124 D HN 0.186 nan 8.370 nan 0.000 0.437 125 I N 4.623 125.132 120.570 -0.102 0.000 2.304 125 I HA 0.236 4.453 4.170 0.077 0.000 0.291 125 I C -2.015 174.066 176.117 -0.060 0.000 1.018 125 I CA -2.554 58.670 61.300 -0.128 0.000 1.260 125 I CB 0.566 38.486 38.000 -0.134 0.000 1.390 125 I HN 0.040 nan 8.210 nan 0.000 0.475 126 P HA 0.211 nan 4.420 nan 0.000 0.274 126 P C -0.348 176.949 177.300 -0.005 0.000 1.256 126 P CA -0.482 62.602 63.100 -0.027 0.000 0.795 126 P CB 0.807 32.488 31.700 -0.032 0.000 1.038 127 A N 1.299 124.125 122.820 0.011 0.000 2.520 127 A HA 0.090 4.456 4.320 0.077 0.000 0.235 127 A C 0.615 178.215 177.584 0.027 0.000 1.065 127 A CA 0.078 52.132 52.037 0.028 0.000 0.764 127 A CB -1.079 17.940 19.000 0.031 0.000 1.002 127 A HN 0.746 nan 8.150 nan 0.000 0.502 128 N N 0.063 118.786 118.700 0.039 0.000 2.726 128 N HA -0.122 4.665 4.740 0.077 0.000 0.253 128 N C -0.693 174.833 175.510 0.027 0.000 1.059 128 N CA 1.465 54.536 53.050 0.035 0.000 0.701 128 N CB -1.603 36.901 38.487 0.028 0.000 0.899 128 N HN 0.733 nan 8.380 nan 0.000 0.548 129 T N 0.485 115.056 114.554 0.029 0.000 2.881 129 T HA 0.434 4.831 4.350 0.077 0.000 0.290 129 T C 0.060 174.768 174.700 0.013 0.000 1.000 129 T CA -0.331 61.775 62.100 0.009 0.000 0.978 129 T CB 2.236 71.096 68.868 -0.014 0.000 0.997 129 T HN 0.029 nan 8.240 nan 0.000 0.443 130 T N 3.791 118.332 114.554 -0.022 0.000 2.770 130 T HA 0.597 4.993 4.350 0.077 0.000 0.283 130 T C -0.144 174.506 174.700 -0.084 0.000 0.988 130 T CA -0.484 61.592 62.100 -0.040 0.000 0.957 130 T CB 0.310 69.130 68.868 -0.081 0.000 0.930 130 T HN 0.432 nan 8.240 nan 0.000 0.443 131 I N 4.202 124.751 120.570 -0.036 0.000 2.389 131 I HA 0.588 4.805 4.170 0.077 0.000 0.288 131 I C -0.184 175.913 176.117 -0.034 0.000 0.999 131 I CA -1.152 60.132 61.300 -0.027 0.000 1.129 131 I CB 1.516 39.568 38.000 0.087 0.000 1.288 131 I HN 0.354 nan 8.210 nan 0.000 0.444 132 V N 2.031 121.875 119.914 -0.117 0.000 2.962 132 V HA 0.863 5.030 4.120 0.077 0.000 0.313 132 V C 0.158 176.233 176.094 -0.031 0.000 1.099 132 V CA -0.713 61.532 62.300 -0.093 0.000 0.971 132 V CB 1.559 33.300 31.823 -0.137 0.000 1.028 132 V HN 0.757 nan 8.190 nan 0.000 0.430 133 G N 1.487 110.270 108.800 -0.028 0.000 2.370 133 G HA2 0.477 4.483 3.960 0.077 0.000 0.272 133 G HA3 0.477 4.483 3.960 0.077 0.000 0.272 133 G C -0.049 174.884 174.900 0.054 0.000 1.208 133 G CA -0.273 44.818 45.100 -0.014 0.000 0.856 133 G HN 0.896 nan 8.290 nan 0.000 0.500 134 S N 0.872 116.626 115.700 0.091 0.000 2.523 134 S HA 0.643 5.160 4.470 0.077 0.000 0.275 134 S C 1.013 175.623 174.600 0.016 0.000 1.281 134 S CA 0.632 58.883 58.200 0.085 0.000 1.050 134 S CB 0.832 64.076 63.200 0.074 0.000 0.937 134 S HN 1.771 nan 8.310 nan 0.000 0.492 135 G N 2.766 111.568 108.800 0.003 0.000 2.598 135 G HA2 -0.265 3.741 3.960 0.077 0.000 0.244 135 G HA3 -0.265 3.741 3.960 0.077 0.000 0.244 135 G C 0.599 175.481 174.900 -0.029 0.000 1.302 135 G CA 0.185 45.275 45.100 -0.018 0.000 0.903 135 G HN 1.128 nan 8.290 nan 0.000 0.575 136 T N -2.393 112.142 114.554 -0.032 0.000 3.054 136 T HA 0.262 4.658 4.350 0.077 0.000 0.255 136 T C 1.084 175.759 174.700 -0.042 0.000 1.035 136 T CA 1.073 63.152 62.100 -0.036 0.000 0.941 136 T CB -0.051 68.800 68.868 -0.028 0.000 1.026 136 T HN 1.382 nan 8.240 nan 0.000 0.533 137 N N 1.107 119.779 118.700 -0.046 0.000 2.291 137 N HA 0.343 5.130 4.740 0.077 0.000 0.244 137 N C -0.027 175.438 175.510 -0.075 0.000 1.216 137 N CA -0.464 52.553 53.050 -0.055 0.000 0.879 137 N CB 0.236 38.699 38.487 -0.041 0.000 1.167 137 N HN 0.408 nan 8.380 nan 0.000 0.515 138 A N 0.955 123.722 122.820 -0.089 0.000 2.454 138 A HA 0.468 4.834 4.320 0.077 0.000 0.260 138 A C -0.048 177.418 177.584 -0.197 0.000 1.106 138 A CA 0.039 52.006 52.037 -0.117 0.000 0.780 138 A CB 0.298 19.237 19.000 -0.102 0.000 1.044 138 A HN 0.320 nan 8.150 nan 0.000 0.498 139 K N 1.549 121.824 120.400 -0.209 0.000 2.464 139 K HA 0.557 4.924 4.320 0.077 0.000 0.253 139 K C -1.677 174.740 176.600 -0.305 0.000 0.933 139 K CA -0.697 55.424 56.287 -0.277 0.000 0.801 139 K CB 2.693 35.085 32.500 -0.180 0.000 1.271 139 K HN 0.360 nan 8.250 nan 0.000 0.430 140 V N 3.090 122.726 119.914 -0.463 0.000 2.378 140 V HA 0.303 4.469 4.120 0.077 0.000 0.288 140 V C -0.656 175.315 176.094 -0.205 0.000 1.016 140 V CA -0.826 61.252 62.300 -0.370 0.000 0.840 140 V CB 1.592 33.023 31.823 -0.653 0.000 0.994 140 V HN 0.458 nan 8.190 nan 0.000 0.431 141 V N 4.153 124.011 119.914 -0.093 0.000 2.384 141 V HA 0.708 4.874 4.120 0.077 0.000 0.287 141 V C 1.162 177.265 176.094 0.014 0.000 1.020 141 V CA 0.498 62.776 62.300 -0.036 0.000 0.850 141 V CB 0.883 32.684 31.823 -0.037 0.000 0.987 141 V HN 1.109 nan 8.190 nan 0.000 0.436 142 G N 3.881 112.710 108.800 0.049 0.000 2.189 142 G HA2 -0.190 3.816 3.960 0.077 0.000 0.267 142 G HA3 -0.190 3.816 3.960 0.077 0.000 0.267 142 G C 0.600 175.534 174.900 0.056 0.000 0.975 142 G CA 0.098 45.243 45.100 0.075 0.000 0.644 142 G HN 1.341 nan 8.290 nan 0.000 0.537 143 G N -0.499 108.340 108.800 0.066 0.000 2.476 143 G HA2 0.481 4.488 3.960 0.077 0.000 0.269 143 G HA3 0.481 4.488 3.960 0.077 0.000 0.269 143 G C -0.270 174.701 174.900 0.117 0.000 1.195 143 G CA 0.143 45.298 45.100 0.092 0.000 0.843 143 G HN 0.592 nan 8.290 nan 0.000 0.545 144 N N 0.478 119.272 118.700 0.156 0.000 2.573 144 N HA 0.302 5.089 4.740 0.077 0.000 0.262 144 N C -0.953 174.767 175.510 0.350 0.000 1.029 144 N CA -0.670 52.496 53.050 0.194 0.000 0.882 144 N CB 0.579 39.173 38.487 0.179 0.000 1.204 144 N HN 0.132 nan 8.380 nan 0.000 0.519 145 F N 1.942 121.949 119.950 0.094 0.000 2.504 145 F HA 0.177 4.753 4.527 0.081 0.000 0.369 145 F C 0.807 176.634 175.800 0.044 0.000 1.082 145 F CA -0.391 57.656 58.000 0.078 0.000 1.216 145 F CB 0.918 39.978 39.000 0.099 0.000 1.108 145 F HN 0.466 nan 8.300 nan 0.000 0.554 146 Q N 4.229 124.141 119.800 0.187 0.000 2.322 146 Q HA 0.589 4.975 4.340 0.077 0.000 0.265 146 Q C -1.343 174.696 176.000 0.065 0.000 0.985 146 Q CA -0.534 55.335 55.803 0.110 0.000 0.849 146 Q CB 1.179 29.968 28.738 0.084 0.000 1.274 146 Q HN 0.630 nan 8.270 nan 0.000 0.449 147 I N 4.472 125.079 120.570 0.062 0.000 2.359 147 I HA 0.258 4.474 4.170 0.077 0.000 0.284 147 I C 0.184 176.317 176.117 0.026 0.000 1.018 147 I CA -0.389 60.937 61.300 0.042 0.000 1.173 147 I CB 1.335 39.371 38.000 0.059 0.000 1.326 147 I HN 0.641 nan 8.210 nan 0.000 0.462 148 K N 2.779 123.190 120.400 0.018 0.000 2.353 148 K HA 0.134 4.500 4.320 0.077 0.000 0.195 148 K C 0.800 177.409 176.600 0.014 0.000 1.031 148 K CA 0.018 56.311 56.287 0.010 0.000 1.079 148 K CB 0.549 33.053 32.500 0.007 0.000 0.857 148 K HN 0.716 nan 8.250 nan 0.000 0.535 149 S N -0.012 115.703 115.700 0.024 0.000 2.719 149 S HA 0.257 4.773 4.470 0.077 0.000 0.285 149 S C -0.558 174.079 174.600 0.062 0.000 1.137 149 S CA -0.936 57.285 58.200 0.036 0.000 1.012 149 S CB 1.487 64.704 63.200 0.029 0.000 1.134 149 S HN 0.041 nan 8.310 nan 0.000 0.544 150 D N -0.331 120.118 120.400 0.082 0.000 2.163 150 D HA 0.458 5.145 4.640 0.077 0.000 0.248 150 D C -0.742 175.634 176.300 0.128 0.000 1.035 150 D CA 0.021 54.102 54.000 0.135 0.000 0.872 150 D CB 0.424 41.320 40.800 0.159 0.000 1.183 150 D HN 0.663 nan 8.370 nan 0.000 0.445 151 N N 2.263 121.070 118.700 0.178 0.000 2.744 151 N HA -0.138 4.648 4.740 0.077 0.000 0.263 151 N C -2.044 173.543 175.510 0.128 0.000 1.150 151 N CA 0.372 53.513 53.050 0.151 0.000 0.668 151 N CB -0.938 37.600 38.487 0.084 0.000 0.908 151 N HN 0.136 nan 8.380 nan 0.000 0.562 152 V N 3.555 123.564 119.914 0.158 0.000 2.638 152 V HA 0.599 4.765 4.120 0.077 0.000 0.306 152 V C 0.534 176.742 176.094 0.190 0.000 1.052 152 V CA -0.644 61.738 62.300 0.137 0.000 0.885 152 V CB 1.927 33.815 31.823 0.108 0.000 0.999 152 V HN 0.295 nan 8.190 nan 0.000 0.424 153 I N 5.519 126.190 120.570 0.169 0.000 2.404 153 I HA 0.558 4.775 4.170 0.077 0.000 0.293 153 I C -0.796 175.387 176.117 0.110 0.000 0.992 153 I CA -0.444 60.971 61.300 0.192 0.000 1.149 153 I CB 1.867 40.001 38.000 0.224 0.000 1.315 153 I HN 0.426 nan 8.210 nan 0.000 0.446 154 I N 6.576 127.200 120.570 0.089 0.000 2.439 154 I HA 0.503 4.719 4.170 0.077 0.000 0.285 154 I C -0.487 175.624 176.117 -0.010 0.000 1.021 154 I CA -0.514 60.853 61.300 0.113 0.000 1.091 154 I CB 1.480 39.634 38.000 0.256 0.000 1.242 154 I HN 0.516 nan 8.210 nan 0.000 0.439 155 R N 3.654 124.129 120.500 -0.042 0.000 2.698 155 R HA 0.387 4.773 4.340 0.077 0.000 0.275 155 R C -0.227 176.026 176.300 -0.079 0.000 1.001 155 R CA -1.174 54.853 56.100 -0.122 0.000 0.896 155 R CB 1.514 31.672 30.300 -0.237 0.000 1.218 155 R HN 0.632 nan 8.270 nan 0.000 0.462 156 N N 0.696 119.353 118.700 -0.072 0.000 2.754 156 N HA -0.175 4.612 4.740 0.077 0.000 0.248 156 N C -1.487 173.949 175.510 -0.123 0.000 1.093 156 N CA 0.720 53.724 53.050 -0.076 0.000 0.699 156 N CB -0.793 37.650 38.487 -0.074 0.000 1.016 156 N HN 0.535 nan 8.380 nan 0.000 0.552 157 I N 0.199 120.658 120.570 -0.186 0.000 2.545 157 I HA 0.224 4.440 4.170 0.077 0.000 0.292 157 I C 0.348 176.189 176.117 -0.460 0.000 1.040 157 I CA -0.768 60.314 61.300 -0.363 0.000 1.068 157 I CB 1.860 39.528 38.000 -0.555 0.000 1.251 157 I HN 0.101 nan 8.210 nan 0.000 0.424 158 E N 6.016 125.946 120.200 -0.449 0.000 2.089 158 E HA 0.314 4.710 4.350 0.077 0.000 0.284 158 E C -1.449 174.830 176.600 -0.535 0.000 1.023 158 E CA -0.539 55.616 56.400 -0.409 0.000 0.819 158 E CB 0.615 30.170 29.700 -0.241 0.000 1.076 158 E HN 0.310 nan 8.360 nan 0.000 0.396 159 F N 3.421 123.071 119.950 -0.500 0.000 2.411 159 F HA 0.236 4.809 4.527 0.077 0.000 0.355 159 F C 0.575 176.221 175.800 -0.257 0.000 1.117 159 F CA -0.263 57.509 58.000 -0.380 0.000 1.139 159 F CB 1.170 39.934 39.000 -0.394 0.000 1.120 159 F HN 0.329 nan 8.300 nan 0.000 0.493 160 Q N 1.829 121.611 119.800 -0.031 0.000 2.353 160 Q HA 0.252 4.639 4.340 0.077 0.000 0.268 160 Q C -0.899 175.126 176.000 0.041 0.000 1.045 160 Q CA -1.076 54.707 55.803 -0.032 0.000 0.811 160 Q CB 2.082 30.786 28.738 -0.057 0.000 1.305 160 Q HN 0.601 nan 8.270 nan 0.000 0.447 161 D N 1.595 122.029 120.400 0.057 0.000 2.812 161 D HA -0.185 4.501 4.640 0.077 0.000 0.237 161 D C -1.023 175.449 176.300 0.287 0.000 1.162 161 D CA 0.719 54.838 54.000 0.198 0.000 0.740 161 D CB -0.589 40.316 40.800 0.175 0.000 1.000 161 D HN 0.698 nan 8.370 nan 0.000 0.416 162 A N 2.625 125.628 122.820 0.304 0.000 2.655 162 A HA 0.331 4.697 4.320 0.077 0.000 0.297 162 A C -0.319 177.517 177.584 0.421 0.000 1.461 162 A CA -0.216 52.006 52.037 0.308 0.000 1.146 162 A CB -0.232 18.924 19.000 0.261 0.000 1.108 162 A HN 0.413 nan 8.150 nan 0.000 0.550 163 Y N 2.077 122.466 120.300 0.147 0.000 2.331 163 Y HA 0.422 5.020 4.550 0.080 0.000 0.338 163 Y C -0.341 175.535 175.900 -0.040 0.000 0.992 163 Y CA -0.909 57.153 58.100 -0.064 0.000 1.121 163 Y CB 1.224 39.533 38.460 -0.251 0.000 1.184 163 Y HN 0.602 nan 8.280 nan 0.000 0.469 164 D N 4.630 124.863 120.400 -0.278 0.000 2.349 164 D HA 0.081 4.767 4.640 0.077 0.000 0.232 164 D C -0.082 176.019 176.300 -0.332 0.000 1.071 164 D CA -0.156 53.797 54.000 -0.080 0.000 0.832 164 D CB 0.698 41.365 40.800 -0.220 0.000 1.086 164 D HN 0.656 nan 8.370 nan 0.000 0.504 165 Y N 2.382 122.618 120.300 -0.107 0.000 2.497 165 Y HA 0.010 4.611 4.550 0.085 0.000 0.292 165 Y C 0.602 175.997 175.900 -0.842 0.000 1.137 165 Y CA 0.683 58.512 58.100 -0.453 0.000 1.285 165 Y CB 0.010 38.054 38.460 -0.693 0.000 0.991 165 Y HN 0.307 nan 8.280 nan 0.000 0.556 166 F N -0.352 119.628 119.950 0.050 0.000 2.542 166 F HA 0.398 4.973 4.527 0.079 0.000 0.323 166 F C -2.569 173.138 175.800 -0.156 0.000 1.411 166 F CA -3.239 54.701 58.000 -0.101 0.000 1.124 166 F CB 0.013 38.879 39.000 -0.223 0.000 1.331 166 F HN -0.232 nan 8.300 nan 0.000 0.560 167 P HA -0.055 nan 4.420 nan 0.000 0.266 167 P C -0.353 177.123 177.300 0.293 0.000 1.195 167 P CA 0.158 63.201 63.100 -0.095 0.000 0.768 167 P CB 0.691 32.082 31.700 -0.515 0.000 0.838 168 Q N 3.113 123.093 119.800 0.300 0.000 2.241 168 Q HA 0.166 4.553 4.340 0.077 0.000 0.254 168 Q C -1.030 175.192 176.000 0.370 0.000 0.917 168 Q CA -0.727 55.280 55.803 0.339 0.000 0.919 168 Q CB 0.945 29.767 28.738 0.139 0.000 1.237 168 Q HN 0.566 nan 8.270 nan 0.000 0.434 169 W N 5.215 126.519 121.300 0.006 0.000 2.287 169 W HA 0.207 4.906 4.660 0.065 0.000 0.313 169 W C -1.113 175.242 176.519 -0.274 0.000 1.267 169 W CA -0.293 56.715 57.345 -0.560 0.000 1.201 169 W CB 1.160 30.201 29.460 -0.697 0.000 1.196 169 W HN 0.654 nan 8.180 nan 0.000 0.536 170 D N 8.543 128.302 120.400 -1.068 0.000 2.440 170 D HA 0.211 4.898 4.640 0.077 0.000 0.252 170 D C -1.475 173.964 176.300 -1.435 0.000 1.180 170 D CA -2.368 51.059 54.000 -0.955 0.000 0.894 170 D CB 1.979 42.484 40.800 -0.491 0.000 1.111 170 D HN 0.119 nan 8.370 nan 0.000 0.544 171 P HA -0.061 nan 4.420 nan 0.000 0.226 171 P C 0.855 177.923 177.300 -0.386 0.000 1.153 171 P CA 0.910 63.553 63.100 -0.762 0.000 0.777 171 P CB 0.132 31.739 31.700 -0.155 0.000 0.794 172 T N -5.193 109.158 114.554 -0.338 0.000 3.134 172 T HA 0.104 4.500 4.350 0.077 0.000 0.260 172 T C 0.437 175.026 174.700 -0.185 0.000 1.027 172 T CA -0.303 61.681 62.100 -0.195 0.000 0.913 172 T CB -0.637 68.152 68.868 -0.132 0.000 1.046 172 T HN -0.169 nan 8.240 nan 0.000 0.553 173 D N 2.250 122.494 120.400 -0.260 0.000 2.435 173 D HA 0.451 5.137 4.640 0.077 0.000 0.230 173 D C 0.970 177.195 176.300 -0.125 0.000 1.215 173 D CA 1.086 54.974 54.000 -0.188 0.000 0.947 173 D CB -0.307 40.361 40.800 -0.221 0.000 1.048 173 D HN 0.694 nan 8.370 nan 0.000 0.512 174 G N 2.534 111.292 108.800 -0.071 0.000 2.795 174 G HA2 -0.230 3.776 3.960 0.077 0.000 0.664 174 G HA3 -0.230 3.776 3.960 0.077 0.000 0.664 174 G C 1.002 175.889 174.900 -0.023 0.000 1.381 174 G CA 0.035 45.120 45.100 -0.026 0.000 0.853 174 G HN 0.685 nan 8.290 nan 0.000 0.545 175 S N -1.394 114.310 115.700 0.007 0.000 2.447 175 S HA 0.078 4.595 4.470 0.077 0.000 0.233 175 S C 1.885 176.508 174.600 0.038 0.000 1.006 175 S CA 1.934 60.144 58.200 0.016 0.000 0.957 175 S CB -0.130 63.083 63.200 0.022 0.000 0.773 175 S HN 2.218 nan 8.310 nan 0.000 0.507 176 S N -0.122 115.616 115.700 0.064 0.000 2.749 176 S HA 0.608 5.125 4.470 0.077 0.000 0.246 176 S C 0.844 175.557 174.600 0.188 0.000 1.023 176 S CA -0.147 58.132 58.200 0.132 0.000 1.012 176 S CB -0.156 63.137 63.200 0.155 0.000 0.942 176 S HN 1.396 nan 8.310 nan 0.000 0.531 177 G N 1.419 110.223 108.800 0.006 0.000 2.829 177 G HA2 -0.061 3.945 3.960 0.077 0.000 0.628 177 G HA3 -0.061 3.945 3.960 0.077 0.000 0.628 177 G C -1.161 173.647 174.900 -0.153 0.000 1.412 177 G CA -0.571 44.359 45.100 -0.283 0.000 0.864 177 G HN 0.526 nan 8.290 nan 0.000 0.544 178 N N -1.308 117.135 118.700 -0.428 0.000 2.598 178 N HA 0.421 5.207 4.740 0.077 0.000 0.263 178 N C -1.340 174.131 175.510 -0.064 0.000 1.254 178 N CA -0.578 52.458 53.050 -0.024 0.000 0.863 178 N CB 1.341 39.827 38.487 -0.003 0.000 1.586 178 N HN 0.558 nan 8.380 nan 0.000 0.491 179 W N 0.857 122.328 121.300 0.285 0.000 2.365 179 W HA 0.457 5.154 4.660 0.060 0.000 0.316 179 W C 0.411 176.946 176.519 0.027 0.000 1.164 179 W CA -0.324 57.164 57.345 0.238 0.000 1.204 179 W CB 0.704 30.303 29.460 0.232 0.000 1.213 179 W HN 0.122 nan 8.180 nan 0.000 0.539 180 N N 1.861 120.677 118.700 0.193 0.000 2.258 180 N HA 0.454 5.241 4.740 0.077 0.000 0.299 180 N C -1.060 174.437 175.510 -0.021 0.000 1.047 180 N CA -0.550 52.525 53.050 0.041 0.000 0.814 180 N CB 2.279 40.757 38.487 -0.016 0.000 1.413 180 N HN 0.221 nan 8.380 nan 0.000 0.478 181 S N 0.501 116.141 115.700 -0.099 0.000 2.726 181 S HA 0.347 4.864 4.470 0.077 0.000 0.308 181 S C 0.771 175.229 174.600 -0.236 0.000 1.115 181 S CA -0.448 57.632 58.200 -0.200 0.000 0.965 181 S CB 2.131 65.172 63.200 -0.265 0.000 1.145 181 S HN 0.438 nan 8.310 nan 0.000 0.532 182 Q N -0.287 119.239 119.800 -0.457 0.000 2.396 182 Q HA 0.166 4.552 4.340 0.077 0.000 0.220 182 Q C -0.828 174.929 176.000 -0.404 0.000 0.900 182 Q CA 0.810 56.299 55.803 -0.522 0.000 0.925 182 Q CB 0.156 28.450 28.738 -0.740 0.000 1.065 182 Q HN 0.627 nan 8.270 nan 0.000 0.535 183 Y N 1.568 121.882 120.300 0.024 0.000 2.326 183 Y HA 0.278 4.874 4.550 0.077 0.000 0.337 183 Y C 0.244 176.188 175.900 0.074 0.000 1.023 183 Y CA -1.338 56.792 58.100 0.051 0.000 1.143 183 Y CB 0.695 39.190 38.460 0.058 0.000 1.183 183 Y HN -0.148 nan 8.280 nan 0.000 0.485 184 D N 1.333 121.856 120.400 0.204 0.000 2.387 184 D HA 0.167 4.854 4.640 0.077 0.000 0.255 184 D C 0.365 176.723 176.300 0.096 0.000 1.081 184 D CA -0.404 53.666 54.000 0.116 0.000 0.994 184 D CB 1.008 41.841 40.800 0.055 0.000 1.127 184 D HN 0.558 nan 8.370 nan 0.000 0.513 185 N N -0.387 118.318 118.700 0.008 0.000 2.106 185 N HA -0.002 4.785 4.740 0.077 0.000 0.188 185 N C 0.074 175.457 175.510 -0.210 0.000 1.029 185 N CA 0.868 53.881 53.050 -0.062 0.000 0.848 185 N CB 0.187 38.675 38.487 0.000 0.000 1.007 185 N HN 0.335 nan 8.380 nan 0.000 0.423 186 I N 0.018 120.476 120.570 -0.186 0.000 2.499 186 I HA 0.216 4.432 4.170 0.077 0.000 0.288 186 I C -1.051 175.057 176.117 -0.014 0.000 1.048 186 I CA -0.536 60.704 61.300 -0.100 0.000 1.062 186 I CB 2.353 40.257 38.000 -0.160 0.000 1.238 186 I HN -0.144 nan 8.210 nan 0.000 0.426 187 T N 6.848 121.434 114.554 0.053 0.000 2.772 187 T HA 0.543 4.939 4.350 0.077 0.000 0.288 187 T C -0.042 174.688 174.700 0.049 0.000 0.994 187 T CA -0.283 61.849 62.100 0.054 0.000 0.951 187 T CB 0.828 69.739 68.868 0.072 0.000 0.933 187 T HN 0.280 nan 8.240 nan 0.000 0.447 188 I N 4.175 124.763 120.570 0.029 0.000 2.287 188 I HA 0.249 4.466 4.170 0.077 0.000 0.290 188 I C 0.449 176.562 176.117 -0.006 0.000 1.069 188 I CA -0.569 60.736 61.300 0.008 0.000 1.237 188 I CB 0.278 38.264 38.000 -0.023 0.000 1.418 188 I HN 0.413 nan 8.210 nan 0.000 0.481 189 N N 5.512 124.213 118.700 0.001 0.000 2.955 189 N HA 0.238 5.024 4.740 0.077 0.000 0.242 189 N C 0.796 176.292 175.510 -0.023 0.000 1.123 189 N CA 0.277 53.322 53.050 -0.008 0.000 0.949 189 N CB 0.772 39.264 38.487 0.007 0.000 1.214 189 N HN 0.825 nan 8.380 nan 0.000 0.504 190 G N 1.461 110.232 108.800 -0.049 0.000 2.168 190 G HA2 -0.229 3.778 3.960 0.077 0.000 0.263 190 G HA3 -0.229 3.778 3.960 0.077 0.000 0.263 190 G C 0.559 175.427 174.900 -0.054 0.000 0.977 190 G CA 0.108 45.170 45.100 -0.064 0.000 0.659 190 G HN 0.809 nan 8.290 nan 0.000 0.533 191 G N -0.171 108.606 108.800 -0.038 0.000 2.544 191 G HA2 0.631 4.638 3.960 0.077 0.000 0.242 191 G HA3 0.631 4.638 3.960 0.077 0.000 0.242 191 G C 0.321 175.200 174.900 -0.035 0.000 1.247 191 G CA 1.140 46.232 45.100 -0.013 0.000 0.840 191 G HN 1.517 nan 8.290 nan 0.000 0.578 192 T N -2.113 112.451 114.554 0.017 0.000 2.903 192 T HA 0.490 4.886 4.350 0.077 0.000 0.299 192 T C -0.417 174.365 174.700 0.136 0.000 1.093 192 T CA -0.795 61.307 62.100 0.003 0.000 1.002 192 T CB 1.241 70.122 68.868 0.021 0.000 1.127 192 T HN 0.896 nan 8.240 nan 0.000 0.488 193 H N -0.422 118.778 119.070 0.217 0.000 2.794 193 H HA -0.086 4.517 4.556 0.078 0.000 0.324 193 H C -0.764 174.672 175.328 0.180 0.000 1.037 193 H CA 0.589 56.764 56.048 0.211 0.000 1.062 193 H CB -1.521 28.342 29.762 0.168 0.000 1.622 193 H HN 0.644 nan 8.280 nan 0.000 0.371 194 I N 1.014 121.743 120.570 0.265 0.000 2.582 194 I HA 0.263 4.479 4.170 0.077 0.000 0.292 194 I C -0.587 175.745 176.117 0.358 0.000 1.066 194 I CA -0.685 60.770 61.300 0.258 0.000 1.053 194 I CB 1.521 39.621 38.000 0.166 0.000 1.241 194 I HN 0.279 nan 8.210 nan 0.000 0.421 195 W N 8.233 129.623 121.300 0.151 0.000 2.475 195 W HA 0.632 5.338 4.660 0.077 0.000 0.320 195 W C -1.520 175.091 176.519 0.153 0.000 1.022 195 W CA -1.316 56.124 57.345 0.158 0.000 1.240 195 W CB 1.041 30.596 29.460 0.160 0.000 1.328 195 W HN 0.189 nan 8.180 nan 0.000 0.439 196 I N 5.988 126.701 120.570 0.239 0.000 2.328 196 I HA 0.221 4.437 4.170 0.077 0.000 0.287 196 I C -0.578 175.485 176.117 -0.089 0.000 1.012 196 I CA -0.317 61.024 61.300 0.068 0.000 1.195 196 I CB 1.320 39.421 38.000 0.169 0.000 1.350 196 I HN 0.317 nan 8.210 nan 0.000 0.464 197 D N 3.644 123.847 120.400 -0.329 0.000 2.819 197 D HA 0.385 5.071 4.640 0.077 0.000 0.232 197 D C -0.299 175.919 176.300 -0.137 0.000 1.160 197 D CA -0.388 53.399 54.000 -0.355 0.000 0.858 197 D CB 0.859 41.085 40.800 -0.957 0.000 1.610 197 D HN 0.550 nan 8.370 nan 0.000 0.481 198 H N 0.455 119.483 119.070 -0.070 0.000 2.713 198 H HA -0.203 4.400 4.556 0.078 0.000 0.311 198 H C -0.594 174.675 175.328 -0.098 0.000 1.175 198 H CA 0.772 56.788 56.048 -0.054 0.000 1.143 198 H CB -1.480 28.223 29.762 -0.098 0.000 1.434 198 H HN 0.290 nan 8.280 nan 0.000 0.418 199 C N -0.360 118.907 119.300 -0.056 0.000 2.349 199 C HA 0.615 5.122 4.460 0.077 0.000 0.361 199 C C 0.991 175.785 174.990 -0.326 0.000 1.189 199 C CA -0.370 58.517 59.018 -0.219 0.000 2.155 199 C CB 1.829 29.384 27.740 -0.309 0.000 2.336 199 C HN 0.530 nan 8.230 nan 0.000 0.540 200 T N 1.504 115.775 114.554 -0.470 0.000 2.856 200 T HA 0.648 5.044 4.350 0.077 0.000 0.283 200 T C -1.151 173.119 174.700 -0.718 0.000 1.008 200 T CA -0.012 61.848 62.100 -0.401 0.000 0.997 200 T CB 0.574 69.350 68.868 -0.154 0.000 0.992 200 T HN 0.390 nan 8.240 nan 0.000 0.454 201 F N 3.607 123.350 119.950 -0.345 0.000 2.536 201 F HA 0.555 5.128 4.527 0.076 0.000 0.322 201 F C 0.343 175.840 175.800 -0.505 0.000 1.144 201 F CA -0.927 56.863 58.000 -0.349 0.000 0.924 201 F CB 1.526 40.289 39.000 -0.396 0.000 1.181 201 F HN 0.643 nan 8.300 nan 0.000 0.438 202 N N -0.763 117.745 118.700 -0.320 0.000 3.039 202 N HA 0.365 5.151 4.740 0.077 0.000 0.257 202 N C -1.073 174.293 175.510 -0.240 0.000 1.497 202 N CA -0.870 51.903 53.050 -0.460 0.000 0.861 202 N CB 0.902 38.886 38.487 -0.838 0.000 1.479 202 N HN 0.143 nan 8.380 nan 0.000 0.547 203 D N -0.951 119.327 120.400 -0.203 0.000 2.358 203 D HA 0.268 4.954 4.640 0.077 0.000 0.224 203 D C 1.168 177.463 176.300 -0.008 0.000 1.123 203 D CA 0.817 54.717 54.000 -0.166 0.000 0.833 203 D CB -0.350 40.328 40.800 -0.204 0.000 0.946 203 D HN 0.845 nan 8.370 nan 0.000 0.505 204 G N 1.080 109.861 108.800 -0.032 0.000 2.634 204 G HA2 -0.387 3.619 3.960 0.077 0.000 0.309 204 G HA3 -0.387 3.619 3.960 0.077 0.000 0.309 204 G C 1.233 176.156 174.900 0.038 0.000 1.265 204 G CA 0.563 45.664 45.100 0.002 0.000 0.998 204 G HN 0.269 nan 8.290 nan 0.000 0.551 205 S N 0.867 116.586 115.700 0.031 0.000 2.527 205 S HA 0.143 4.660 4.470 0.077 0.000 0.222 205 S C 1.328 175.955 174.600 0.046 0.000 0.985 205 S CA 0.990 59.206 58.200 0.027 0.000 0.921 205 S CB 0.009 63.206 63.200 -0.006 0.000 0.772 205 S HN 0.508 nan 8.310 nan 0.000 0.529 206 R N 1.822 122.377 120.500 0.091 0.000 2.983 206 R HA 0.247 4.633 4.340 0.077 0.000 0.300 206 R C -2.881 173.591 176.300 0.287 0.000 1.367 206 R CA -1.625 54.561 56.100 0.144 0.000 1.564 206 R CB 0.697 31.047 30.300 0.084 0.000 1.314 206 R HN 0.245 nan 8.270 nan 0.000 0.622 207 P HA 0.016 nan 4.420 nan 0.000 0.273 207 P C -0.164 177.268 177.300 0.219 0.000 1.250 207 P CA -0.178 63.102 63.100 0.299 0.000 0.793 207 P CB 0.940 32.806 31.700 0.277 0.000 1.011 208 D N -0.289 120.203 120.400 0.153 0.000 2.263 208 D HA -0.122 4.565 4.640 0.077 0.000 0.208 208 D C 1.810 178.044 176.300 -0.110 0.000 0.971 208 D CA 1.459 55.458 54.000 -0.000 0.000 0.867 208 D CB -0.553 40.190 40.800 -0.096 0.000 0.929 208 D HN 0.415 nan 8.370 nan 0.000 0.492 209 S N -0.422 115.176 115.700 -0.171 0.000 2.547 209 S HA -0.110 4.406 4.470 0.077 0.000 0.235 209 S C 1.771 176.345 174.600 -0.044 0.000 0.980 209 S CA 1.283 59.411 58.200 -0.121 0.000 0.941 209 S CB -0.543 62.587 63.200 -0.116 0.000 0.763 209 S HN 0.333 nan 8.310 nan 0.000 0.532 210 T N -1.699 112.855 114.554 -0.001 0.000 3.069 210 T HA 0.313 4.709 4.350 0.077 0.000 0.252 210 T C 0.398 175.113 174.700 0.026 0.000 1.053 210 T CA -0.356 61.755 62.100 0.018 0.000 0.964 210 T CB -0.087 68.805 68.868 0.040 0.000 1.005 210 T HN 0.229 nan 8.240 nan 0.000 0.532 211 S N 3.919 119.632 115.700 0.022 0.000 2.508 211 S HA 0.570 5.086 4.470 0.077 0.000 0.284 211 S C -2.390 172.151 174.600 -0.098 0.000 1.192 211 S CA -1.149 57.065 58.200 0.024 0.000 1.070 211 S CB 1.398 64.641 63.200 0.071 0.000 1.004 211 S HN 0.345 nan 8.310 nan 0.000 0.493 212 P HA 0.272 nan 4.420 nan 0.000 0.275 212 P C -1.016 175.989 177.300 -0.491 0.000 1.266 212 P CA -0.598 62.279 63.100 -0.371 0.000 0.793 212 P CB 0.607 31.978 31.700 -0.548 0.000 1.074 213 K N 0.463 120.616 120.400 -0.412 0.000 2.185 213 K HA 0.417 4.784 4.320 0.077 0.000 0.269 213 K C -0.839 175.531 176.600 -0.384 0.000 0.987 213 K CA -0.335 55.773 56.287 -0.299 0.000 0.865 213 K CB 0.645 33.096 32.500 -0.081 0.000 1.090 213 K HN 0.372 nan 8.250 nan 0.000 0.450 214 Y N 1.577 121.794 120.300 -0.139 0.000 2.393 214 Y HA 0.172 4.773 4.550 0.085 0.000 0.341 214 Y C -0.332 175.504 175.900 -0.108 0.000 0.988 214 Y CA -1.363 56.573 58.100 -0.273 0.000 1.078 214 Y CB 0.830 38.923 38.460 -0.611 0.000 1.203 214 Y HN 0.513 nan 8.280 nan 0.000 0.453 215 Y N 0.241 120.634 120.300 0.155 0.000 3.825 215 Y HA -0.205 4.391 4.550 0.076 0.000 0.221 215 Y C 1.491 177.450 175.900 0.098 0.000 1.195 215 Y CA 0.742 58.843 58.100 0.001 0.000 1.699 215 Y CB -1.936 36.302 38.460 -0.369 0.000 1.531 215 Y HN 0.981 nan 8.280 nan 0.000 0.640 216 G N -0.884 108.051 108.800 0.225 0.000 2.155 216 G HA2 -0.321 3.686 3.960 0.077 0.000 0.257 216 G HA3 -0.321 3.686 3.960 0.077 0.000 0.257 216 G C 0.224 175.250 174.900 0.209 0.000 0.983 216 G CA 0.257 45.464 45.100 0.179 0.000 0.676 216 G HN 0.437 nan 8.290 nan 0.000 0.528 217 R N -0.200 120.475 120.500 0.292 0.000 2.621 217 R HA 0.436 4.822 4.340 0.077 0.000 0.292 217 R C 0.123 176.611 176.300 0.313 0.000 0.969 217 R CA -1.054 55.270 56.100 0.373 0.000 0.887 217 R CB 1.508 32.185 30.300 0.629 0.000 1.180 217 R HN 0.238 nan 8.270 nan 0.000 0.450 218 K N 1.762 122.280 120.400 0.198 0.000 2.491 218 K HA -0.121 4.245 4.320 0.077 0.000 0.279 218 K C -0.505 176.114 176.600 0.031 0.000 1.026 218 K CA 0.313 56.634 56.287 0.056 0.000 1.070 218 K CB 0.193 32.708 32.500 0.024 0.000 0.887 218 K HN 0.411 nan 8.250 nan 0.000 0.481 219 Y N 4.627 124.663 120.300 -0.440 0.000 2.530 219 Y HA 0.076 4.673 4.550 0.078 0.000 0.340 219 Y C -0.381 175.154 175.900 -0.609 0.000 1.247 219 Y CA -0.354 57.264 58.100 -0.803 0.000 1.727 219 Y CB -0.187 37.697 38.460 -0.960 0.000 1.613 219 Y HN 0.530 nan 8.280 nan 0.000 0.464 220 Q N 3.817 123.341 119.800 -0.460 0.000 2.323 220 Q HA 0.093 4.479 4.340 0.077 0.000 0.257 220 Q C 0.101 175.716 176.000 -0.643 0.000 1.022 220 Q CA 0.427 56.012 55.803 -0.364 0.000 0.919 220 Q CB 0.155 28.845 28.738 -0.081 0.000 1.220 220 Q HN 0.652 nan 8.270 nan 0.000 0.427 221 H N 2.809 121.473 119.070 -0.677 0.000 2.553 221 H HA 0.117 4.716 4.556 0.073 0.000 0.265 221 H C -0.258 174.576 175.328 -0.824 0.000 0.964 221 H CA 0.353 55.794 56.048 -1.011 0.000 1.156 221 H CB 0.480 29.233 29.762 -1.681 0.000 1.411 221 H HN 0.642 nan 8.280 nan 0.000 0.558 222 H N -0.841 118.134 119.070 -0.158 0.000 2.651 222 H HA 0.230 4.823 4.556 0.061 0.000 0.353 222 H C 0.021 175.331 175.328 -0.031 0.000 1.178 222 H CA -0.616 55.413 56.048 -0.033 0.000 1.224 222 H CB 2.092 31.884 29.762 0.051 0.000 1.702 222 H HN 0.036 nan 8.280 nan 0.000 0.550 223 D N -0.480 120.045 120.400 0.209 0.000 3.600 223 D HA 0.289 4.975 4.640 0.077 0.000 0.192 223 D C 0.600 177.045 176.300 0.241 0.000 1.100 223 D CA 0.047 54.123 54.000 0.127 0.000 1.334 223 D CB 0.093 40.920 40.800 0.045 0.000 0.959 223 D HN 0.598 nan 8.370 nan 0.000 0.221 224 G N -0.895 108.002 108.800 0.161 0.000 2.547 224 G HA2 0.361 4.368 3.960 0.077 0.000 0.291 224 G HA3 0.361 4.368 3.960 0.077 0.000 0.291 224 G C 0.058 174.940 174.900 -0.030 0.000 1.211 224 G CA -0.020 45.151 45.100 0.119 0.000 0.950 224 G HN 0.374 nan 8.290 nan 0.000 0.504 225 Q N -1.282 118.393 119.800 -0.208 0.000 2.389 225 Q HA 0.112 4.498 4.340 0.077 0.000 0.198 225 Q C 0.641 176.399 176.000 -0.403 0.000 0.967 225 Q CA 1.052 56.628 55.803 -0.378 0.000 0.863 225 Q CB 0.397 28.887 28.738 -0.413 0.000 0.987 225 Q HN 0.610 nan 8.270 nan 0.000 0.557 226 T N 0.341 114.726 114.554 -0.282 0.000 2.991 226 T HA 0.408 4.805 4.350 0.077 0.000 0.347 226 T C -1.105 173.647 174.700 0.087 0.000 1.122 226 T CA -0.866 61.145 62.100 -0.149 0.000 1.062 226 T CB 1.058 69.850 68.868 -0.127 0.000 1.043 226 T HN -0.168 nan 8.240 nan 0.000 0.491 227 D N 2.204 122.650 120.400 0.077 0.000 2.229 227 D HA 0.711 5.397 4.640 0.077 0.000 0.249 227 D C -0.456 175.944 176.300 0.167 0.000 1.027 227 D CA -0.342 53.754 54.000 0.159 0.000 0.923 227 D CB 1.822 42.667 40.800 0.076 0.000 1.174 227 D HN 0.846 nan 8.370 nan 0.000 0.443 228 A N 0.812 123.769 122.820 0.228 0.000 2.381 228 A HA 0.645 5.011 4.320 0.077 0.000 0.299 228 A C -0.635 176.977 177.584 0.047 0.000 1.049 228 A CA -0.496 51.570 52.037 0.048 0.000 0.715 228 A CB 1.290 20.171 19.000 -0.199 0.000 1.222 228 A HN 0.327 nan 8.150 nan 0.000 0.428 229 S N 0.937 116.632 115.700 -0.008 0.000 2.651 229 S HA 0.627 5.143 4.470 0.077 0.000 0.279 229 S C -0.393 174.175 174.600 -0.053 0.000 1.148 229 S CA -0.680 57.512 58.200 -0.014 0.000 0.837 229 S CB 1.117 64.317 63.200 -0.000 0.000 1.138 229 S HN 0.841 nan 8.310 nan 0.000 0.478 230 N N 1.162 119.826 118.700 -0.060 0.000 2.696 230 N HA -0.182 4.604 4.740 0.077 0.000 0.256 230 N C 0.612 176.057 175.510 -0.108 0.000 1.031 230 N CA 1.267 54.270 53.050 -0.078 0.000 0.730 230 N CB -1.450 37.004 38.487 -0.055 0.000 0.894 230 N HN 1.334 nan 8.380 nan 0.000 0.544 231 G N -1.958 106.754 108.800 -0.146 0.000 2.148 231 G HA2 -0.179 3.828 3.960 0.077 0.000 0.254 231 G HA3 -0.179 3.828 3.960 0.077 0.000 0.254 231 G C 0.407 175.176 174.900 -0.218 0.000 0.981 231 G CA 0.858 45.844 45.100 -0.190 0.000 0.670 231 G HN 1.308 nan 8.290 nan 0.000 0.528 232 A N -0.473 122.232 122.820 -0.193 0.000 2.565 232 A HA 0.494 4.860 4.320 0.077 0.000 0.237 232 A C 0.503 177.878 177.584 -0.348 0.000 1.053 232 A CA 1.286 53.192 52.037 -0.219 0.000 0.755 232 A CB 0.237 19.130 19.000 -0.178 0.000 0.980 232 A HN 0.963 nan 8.150 nan 0.000 0.506 233 N N -0.313 118.143 118.700 -0.407 0.000 2.504 233 N HA 0.443 5.229 4.740 0.077 0.000 0.268 233 N C -1.810 173.337 175.510 -0.605 0.000 1.184 233 N CA -0.317 52.304 53.050 -0.715 0.000 0.875 233 N CB 0.631 38.515 38.487 -1.005 0.000 1.630 233 N HN 0.589 nan 8.380 nan 0.000 0.486 234 Y N -0.150 119.941 120.300 -0.348 0.000 2.978 234 Y HA -0.150 4.447 4.550 0.078 0.000 0.142 234 Y C -0.734 175.150 175.900 -0.028 0.000 1.837 234 Y CA 0.143 58.138 58.100 -0.176 0.000 0.947 234 Y CB -1.916 36.312 38.460 -0.386 0.000 1.519 234 Y HN 0.381 nan 8.280 nan 0.000 0.359 235 I N 0.804 121.474 120.570 0.167 0.000 2.569 235 I HA 0.520 4.736 4.170 0.077 0.000 0.290 235 I C -0.033 176.242 176.117 0.262 0.000 1.088 235 I CA -0.686 60.707 61.300 0.155 0.000 1.047 235 I CB 2.453 40.442 38.000 -0.019 0.000 1.237 235 I HN 0.195 nan 8.210 nan 0.000 0.421 236 T N 6.967 121.712 114.554 0.317 0.000 2.792 236 T HA 0.602 4.998 4.350 0.077 0.000 0.280 236 T C -0.388 174.570 174.700 0.430 0.000 0.990 236 T CA -0.550 61.775 62.100 0.375 0.000 0.960 236 T CB 1.104 70.173 68.868 0.334 0.000 0.939 236 T HN 0.368 nan 8.240 nan 0.000 0.439 237 M N 3.528 123.322 119.600 0.324 0.000 2.085 237 M HA 0.461 4.988 4.480 0.077 0.000 0.309 237 M C -0.296 176.082 176.300 0.131 0.000 0.947 237 M CA -0.740 54.720 55.300 0.267 0.000 0.918 237 M CB 1.524 34.286 32.600 0.270 0.000 1.504 237 M HN 0.655 nan 8.290 nan 0.000 0.420 238 S N 1.049 116.798 115.700 0.082 0.000 2.548 238 S HA 0.649 5.166 4.470 0.077 0.000 0.286 238 S C -0.304 174.239 174.600 -0.095 0.000 1.098 238 S CA -0.680 57.404 58.200 -0.193 0.000 0.930 238 S CB 1.054 64.102 63.200 -0.254 0.000 1.070 238 S HN 0.814 nan 8.310 nan 0.000 0.480 239 Y N -0.280 119.861 120.300 -0.266 0.000 3.721 239 Y HA -0.231 4.366 4.550 0.078 0.000 0.218 239 Y C 0.150 175.855 175.900 -0.324 0.000 1.188 239 Y CA 0.594 58.464 58.100 -0.382 0.000 1.607 239 Y CB -2.114 35.787 38.460 -0.932 0.000 1.496 239 Y HN 0.706 nan 8.280 nan 0.000 0.626 240 N N 0.119 118.767 118.700 -0.087 0.000 2.487 240 N HA 0.228 5.014 4.740 0.077 0.000 0.292 240 N C -0.868 174.605 175.510 -0.063 0.000 1.108 240 N CA -0.553 52.442 53.050 -0.091 0.000 0.956 240 N CB 1.072 39.479 38.487 -0.133 0.000 1.176 240 N HN 0.114 nan 8.380 nan 0.000 0.484 241 Y N 2.452 122.635 120.300 -0.195 0.000 2.478 241 Y HA 0.309 4.907 4.550 0.080 0.000 0.329 241 Y C -1.305 174.550 175.900 -0.076 0.000 0.967 241 Y CA -1.463 56.588 58.100 -0.081 0.000 1.255 241 Y CB -0.354 38.120 38.460 0.023 0.000 1.103 241 Y HN 0.363 nan 8.280 nan 0.000 0.497 242 Y N 6.157 126.520 120.300 0.106 0.000 2.341 242 Y HA 0.433 5.029 4.550 0.076 0.000 0.340 242 Y C -0.036 175.852 175.900 -0.020 0.000 0.997 242 Y CA -0.208 57.869 58.100 -0.038 0.000 1.149 242 Y CB 0.561 38.945 38.460 -0.127 0.000 1.171 242 Y HN 0.677 nan 8.280 nan 0.000 0.494 243 H N -0.610 118.381 119.070 -0.132 0.000 3.012 243 H HA 0.444 5.046 4.556 0.077 0.000 0.367 243 H C -1.252 173.948 175.328 -0.214 0.000 1.211 243 H CA -1.557 54.386 56.048 -0.175 0.000 1.139 243 H CB 1.484 31.022 29.762 -0.373 0.000 1.838 243 H HN 0.498 nan 8.280 nan 0.000 0.550 244 D N 1.084 121.381 120.400 -0.172 0.000 2.927 244 D HA -0.242 4.444 4.640 0.077 0.000 0.236 244 D C -0.891 174.722 176.300 -1.146 0.000 1.163 244 D CA 1.795 55.449 54.000 -0.576 0.000 0.801 244 D CB -1.266 39.505 40.800 -0.049 0.000 0.975 244 D HN 0.903 nan 8.370 nan 0.000 0.413 245 H N -1.231 116.984 119.070 -1.424 0.000 3.068 245 H HA 0.205 4.851 4.556 0.150 0.000 0.342 245 H C 0.055 175.166 175.328 -0.363 0.000 1.284 245 H CA -0.593 54.983 56.048 -0.785 0.000 1.181 245 H CB 1.707 31.251 29.762 -0.363 0.000 1.898 245 H HN -0.142 nan 8.280 nan 0.000 0.540 246 D N 1.725 121.837 120.400 -0.480 0.000 2.196 246 D HA 0.014 4.700 4.640 0.077 0.000 0.228 246 D C -0.392 175.841 176.300 -0.111 0.000 1.028 246 D CA 0.801 54.713 54.000 -0.148 0.000 0.924 246 D CB 0.378 41.124 40.800 -0.091 0.000 1.025 246 D HN 0.511 nan 8.370 nan 0.000 0.438 247 K N 0.745 121.078 120.400 -0.111 0.000 2.268 247 K HA 0.200 4.567 4.320 0.077 0.000 0.276 247 K C 0.550 177.246 176.600 0.159 0.000 1.080 247 K CA -0.223 56.066 56.287 0.002 0.000 0.910 247 K CB 1.872 34.369 32.500 -0.006 0.000 1.163 247 K HN -0.045 nan 8.250 nan 0.000 0.465 248 S N 2.107 117.825 115.700 0.030 0.000 2.325 248 S HA 0.006 4.522 4.470 0.077 0.000 0.214 248 S C 0.382 174.880 174.600 -0.170 0.000 1.031 248 S CA 0.671 58.835 58.200 -0.059 0.000 0.972 248 S CB 0.265 63.376 63.200 -0.150 0.000 0.908 248 S HN 0.463 nan 8.310 nan 0.000 0.453 249 S N 0.799 116.343 115.700 -0.261 0.000 2.620 249 S HA 0.504 5.021 4.470 0.077 0.000 0.244 249 S C -1.009 173.282 174.600 -0.515 0.000 1.192 249 S CA -0.486 57.488 58.200 -0.377 0.000 1.148 249 S CB 1.044 63.916 63.200 -0.547 0.000 1.106 249 S HN 0.421 nan 8.310 nan 0.000 0.474 250 I N 3.949 124.374 120.570 -0.242 0.000 2.307 250 I HA 0.376 4.593 4.170 0.077 0.000 0.289 250 I C -1.153 175.012 176.117 0.080 0.000 1.021 250 I CA -0.439 60.767 61.300 -0.157 0.000 1.224 250 I CB 0.589 38.547 38.000 -0.069 0.000 1.376 250 I HN 0.408 nan 8.210 nan 0.000 0.470 251 F N 4.528 124.468 119.950 -0.016 0.000 2.332 251 F HA 0.601 5.182 4.527 0.090 0.000 0.368 251 F C 0.817 176.611 175.800 -0.010 0.000 1.110 251 F CA -1.689 56.302 58.000 -0.015 0.000 1.087 251 F CB 0.872 39.870 39.000 -0.004 0.000 1.235 251 F HN 0.604 nan 8.300 nan 0.000 0.470 252 G N 1.741 110.645 108.800 0.173 0.000 3.436 252 G HA2 -0.038 3.968 3.960 0.077 0.000 0.685 252 G HA3 -0.038 3.968 3.960 0.077 0.000 0.685 252 G C 0.356 175.299 174.900 0.071 0.000 1.039 252 G CA -0.217 44.957 45.100 0.123 0.000 0.879 252 G HN 0.954 nan 8.290 nan 0.000 0.478 253 S N -0.289 115.438 115.700 0.046 0.000 2.556 253 S HA 0.652 5.169 4.470 0.077 0.000 0.216 253 S C 0.846 175.444 174.600 -0.002 0.000 0.970 253 S CA 0.887 59.093 58.200 0.009 0.000 0.912 253 S CB 0.760 63.962 63.200 0.002 0.000 0.790 253 S HN 2.046 nan 8.310 nan 0.000 0.504 254 S N -0.168 115.554 115.700 0.035 0.000 2.563 254 S HA 0.349 4.866 4.470 0.077 0.000 0.279 254 S C -0.724 173.951 174.600 0.124 0.000 1.155 254 S CA -0.542 57.680 58.200 0.037 0.000 0.928 254 S CB 1.213 64.424 63.200 0.018 0.000 1.107 254 S HN 0.041 nan 8.310 nan 0.000 0.462 255 D N 2.267 122.709 120.400 0.070 0.000 2.218 255 D HA -0.032 4.655 4.640 0.077 0.000 0.204 255 D C 1.622 178.041 176.300 0.199 0.000 0.976 255 D CA 1.377 55.443 54.000 0.110 0.000 0.853 255 D CB 0.022 40.825 40.800 0.005 0.000 0.939 255 D HN 0.468 nan 8.370 nan 0.000 0.481 256 S N -0.135 115.628 115.700 0.105 0.000 2.489 256 S HA -0.059 4.457 4.470 0.077 0.000 0.228 256 S C 1.288 175.904 174.600 0.026 0.000 0.995 256 S CA 0.162 58.399 58.200 0.062 0.000 0.934 256 S CB 0.150 63.360 63.200 0.017 0.000 0.771 256 S HN 0.110 nan 8.310 nan 0.000 0.522 257 K N 3.141 123.557 120.400 0.026 0.000 2.480 257 K HA 0.092 4.458 4.320 0.077 0.000 0.241 257 K C 1.112 177.474 176.600 -0.396 0.000 1.261 257 K CA -0.036 56.184 56.287 -0.112 0.000 1.193 257 K CB -0.380 32.076 32.500 -0.074 0.000 1.598 257 K HN 0.322 nan 8.250 nan 0.000 0.278 258 T N -2.833 111.503 114.554 -0.362 0.000 3.007 258 T HA -0.160 4.237 4.350 0.077 0.000 0.270 258 T C 1.740 176.086 174.700 -0.589 0.000 1.107 258 T CA 1.274 63.020 62.100 -0.589 0.000 1.118 258 T CB -0.189 68.564 68.868 -0.190 0.000 0.889 258 T HN 0.357 nan 8.240 nan 0.000 0.506 259 S N 1.643 117.108 115.700 -0.392 0.000 2.469 259 S HA -0.121 4.396 4.470 0.077 0.000 0.238 259 S C 1.384 175.763 174.600 -0.368 0.000 0.998 259 S CA 0.833 58.848 58.200 -0.309 0.000 0.957 259 S CB -0.480 62.598 63.200 -0.204 0.000 0.764 259 S HN 0.384 nan 8.310 nan 0.000 0.514 260 D N 1.803 121.891 120.400 -0.520 0.000 2.312 260 D HA 0.062 4.748 4.640 0.077 0.000 0.211 260 D C 0.268 176.306 176.300 -0.438 0.000 0.964 260 D CA 0.586 54.317 54.000 -0.448 0.000 0.877 260 D CB -0.583 40.002 40.800 -0.358 0.000 0.924 260 D HN 0.492 nan 8.370 nan 0.000 0.515 261 D N -0.868 119.176 120.400 -0.594 0.000 2.458 261 D HA 0.239 4.925 4.640 0.077 0.000 0.243 261 D C 1.491 177.661 176.300 -0.217 0.000 1.146 261 D CA 1.237 55.074 54.000 -0.271 0.000 0.877 261 D CB 0.485 41.166 40.800 -0.198 0.000 1.176 261 D HN 0.199 nan 8.370 nan 0.000 0.461 262 G N 2.887 111.574 108.800 -0.189 0.000 2.205 262 G HA2 -0.292 3.714 3.960 0.077 0.000 0.261 262 G HA3 -0.292 3.714 3.960 0.077 0.000 0.261 262 G C 0.533 175.212 174.900 -0.369 0.000 0.980 262 G CA 0.859 45.810 45.100 -0.248 0.000 0.632 262 G HN 0.605 nan 8.290 nan 0.000 0.533 263 K N -1.088 119.090 120.400 -0.370 0.000 2.270 263 K HA 0.810 5.176 4.320 0.077 0.000 0.248 263 K C 1.007 177.326 176.600 -0.468 0.000 1.076 263 K CA -0.724 55.279 56.287 -0.475 0.000 0.957 263 K CB 0.586 32.851 32.500 -0.392 0.000 1.400 263 K HN 0.411 nan 8.250 nan 0.000 0.573 264 L N 0.248 121.196 121.223 -0.459 0.000 3.634 264 L HA -0.260 4.127 4.340 0.077 0.000 0.423 264 L C -0.813 175.754 176.870 -0.505 0.000 1.253 264 L CA 0.443 55.048 54.840 -0.392 0.000 0.885 264 L CB -1.666 40.279 42.059 -0.189 0.000 1.789 264 L HN 0.465 nan 8.230 nan 0.000 0.904 265 K N 1.268 121.191 120.400 -0.796 0.000 2.262 265 K HA 0.582 4.948 4.320 0.077 0.000 0.288 265 K C -0.065 176.122 176.600 -0.688 0.000 1.090 265 K CA 0.058 55.610 56.287 -1.226 0.000 0.918 265 K CB 0.686 31.879 32.500 -2.179 0.000 1.139 265 K HN 0.212 nan 8.250 nan 0.000 0.462 266 I N 1.726 122.181 120.570 -0.192 0.000 2.582 266 I HA 0.185 4.401 4.170 0.077 0.000 0.292 266 I C -0.364 176.050 176.117 0.495 0.000 1.066 266 I CA -0.701 60.658 61.300 0.098 0.000 1.053 266 I CB 2.552 40.406 38.000 -0.244 0.000 1.241 266 I HN 0.351 nan 8.210 nan 0.000 0.421 267 T N 6.773 121.628 114.554 0.502 0.000 2.770 267 T HA 0.575 4.971 4.350 0.077 0.000 0.283 267 T C -0.361 174.560 174.700 0.367 0.000 0.988 267 T CA -0.441 61.960 62.100 0.502 0.000 0.957 267 T CB 0.743 69.925 68.868 0.524 0.000 0.930 267 T HN 0.252 nan 8.240 nan 0.000 0.443 268 L N 5.534 126.943 121.223 0.310 0.000 2.298 268 L HA 0.590 4.976 4.340 0.077 0.000 0.284 268 L C -0.132 176.759 176.870 0.035 0.000 1.013 268 L CA -0.913 54.059 54.840 0.220 0.000 0.824 268 L CB 0.510 42.755 42.059 0.310 0.000 1.221 268 L HN 0.837 nan 8.230 nan 0.000 0.418 269 H N -0.686 118.277 119.070 -0.178 0.000 2.930 269 H HA 0.458 5.061 4.556 0.078 0.000 0.371 269 H C -0.273 174.823 175.328 -0.386 0.000 1.169 269 H CA -0.954 54.761 56.048 -0.554 0.000 1.157 269 H CB 0.936 29.918 29.762 -1.300 0.000 1.789 269 H HN 0.592 nan 8.280 nan 0.000 0.547 270 H N -0.717 118.105 119.070 -0.414 0.000 2.861 270 H HA -0.197 4.406 4.556 0.077 0.000 0.289 270 H C -0.584 174.474 175.328 -0.450 0.000 1.176 270 H CA 1.006 56.719 56.048 -0.558 0.000 1.146 270 H CB -1.426 27.558 29.762 -1.297 0.000 1.330 270 H HN 0.719 nan 8.280 nan 0.000 0.379 271 N N 1.059 119.645 118.700 -0.190 0.000 2.524 271 N HA 0.270 5.056 4.740 0.077 0.000 0.283 271 N C 0.340 175.739 175.510 -0.185 0.000 1.142 271 N CA -0.479 52.475 53.050 -0.159 0.000 0.984 271 N CB 1.426 39.845 38.487 -0.113 0.000 1.155 271 N HN 0.320 nan 8.380 nan 0.000 0.467 272 R N 1.692 122.089 120.500 -0.171 0.000 2.387 272 R HA 0.289 4.675 4.340 0.077 0.000 0.314 272 R C -1.352 174.898 176.300 -0.085 0.000 0.958 272 R CA -0.494 55.578 56.100 -0.048 0.000 0.846 272 R CB 0.534 30.823 30.300 -0.017 0.000 1.147 272 R HN 0.512 nan 8.270 nan 0.000 0.447 273 Y N 3.520 123.859 120.300 0.065 0.000 2.447 273 Y HA 0.302 4.893 4.550 0.069 0.000 0.325 273 Y C -0.136 175.856 175.900 0.153 0.000 0.976 273 Y CA -0.670 57.505 58.100 0.125 0.000 1.280 273 Y CB 1.330 39.783 38.460 -0.011 0.000 1.104 273 Y HN 0.320 nan 8.280 nan 0.000 0.486 274 K N 3.220 123.843 120.400 0.372 0.000 2.274 274 K HA 0.325 4.691 4.320 0.077 0.000 0.262 274 K C -0.304 176.440 176.600 0.240 0.000 0.961 274 K CA -0.481 55.987 56.287 0.301 0.000 0.833 274 K CB 0.557 33.286 32.500 0.382 0.000 1.102 274 K HN 0.692 nan 8.250 nan 0.000 0.436 275 N N 2.962 121.786 118.700 0.206 0.000 2.725 275 N HA -0.190 4.596 4.740 0.077 0.000 0.251 275 N C -0.979 174.591 175.510 0.099 0.000 1.031 275 N CA 0.861 54.023 53.050 0.187 0.000 0.720 275 N CB -0.813 37.795 38.487 0.203 0.000 0.930 275 N HN 0.479 nan 8.380 nan 0.000 0.543 276 I N 0.291 120.946 120.570 0.142 0.000 2.377 276 I HA 0.178 4.395 4.170 0.077 0.000 0.293 276 I C 1.896 178.019 176.117 0.010 0.000 0.987 276 I CA -0.565 60.773 61.300 0.063 0.000 1.185 276 I CB 1.686 39.768 38.000 0.136 0.000 1.341 276 I HN -0.202 nan 8.210 nan 0.000 0.455 277 V N 5.383 125.271 119.914 -0.043 0.000 2.283 277 V HA -0.116 4.050 4.120 0.077 0.000 0.243 277 V C 0.798 176.631 176.094 -0.434 0.000 1.039 277 V CA 1.457 63.676 62.300 -0.134 0.000 1.016 277 V CB -0.415 31.388 31.823 -0.033 0.000 0.650 277 V HN 0.938 nan 8.190 nan 0.000 0.449 278 Q N -2.006 117.518 119.800 -0.459 0.000 2.630 278 Q HA 0.605 4.991 4.340 0.077 0.000 0.295 278 Q C -0.474 175.135 176.000 -0.650 0.000 0.944 278 Q CA -0.502 54.788 55.803 -0.855 0.000 0.766 278 Q CB 1.878 30.189 28.738 -0.713 0.000 1.471 278 Q HN 0.791 nan 8.270 nan 0.000 0.416 279 A N -0.708 121.613 122.820 -0.832 0.000 2.546 279 A HA 0.110 4.476 4.320 0.077 0.000 0.295 279 A C 0.123 177.518 177.584 -0.316 0.000 1.455 279 A CA 0.768 52.632 52.037 -0.290 0.000 0.730 279 A CB -1.965 16.939 19.000 -0.161 0.000 1.111 279 A HN 1.648 nan 8.150 nan 0.000 0.411 280 A N 1.129 123.769 122.820 -0.299 0.000 3.105 280 A HA 0.690 5.057 4.320 0.077 0.000 0.297 280 A C -2.016 175.488 177.584 -0.134 0.000 0.977 280 A CA -0.479 51.312 52.037 -0.410 0.000 1.020 280 A CB 0.784 19.421 19.000 -0.606 0.000 1.098 280 A HN 0.598 nan 8.150 nan 0.000 0.497 281 P HA 0.401 nan 4.420 nan 0.000 0.287 281 P C -0.867 176.374 177.300 -0.098 0.000 1.292 281 P CA -0.796 62.111 63.100 -0.322 0.000 0.879 281 P CB 1.325 32.649 31.700 -0.627 0.000 1.214 282 R N 1.018 121.415 120.500 -0.171 0.000 2.255 282 R HA 0.487 4.874 4.340 0.077 0.000 0.326 282 R C -1.318 174.936 176.300 -0.076 0.000 0.986 282 R CA -0.546 55.553 56.100 -0.001 0.000 0.847 282 R CB 0.445 30.757 30.300 0.019 0.000 1.111 282 R HN 0.275 nan 8.270 nan 0.000 0.452 283 V N 5.647 125.571 119.914 0.016 0.000 2.495 283 V HA 0.493 4.659 4.120 0.077 0.000 0.298 283 V C -0.043 176.052 176.094 0.002 0.000 1.031 283 V CA -0.845 61.493 62.300 0.063 0.000 0.871 283 V CB 1.841 33.742 31.823 0.131 0.000 0.988 283 V HN 0.756 nan 8.190 nan 0.000 0.432 284 R N 3.017 123.520 120.500 0.005 0.000 2.514 284 R HA 0.631 5.017 4.340 0.077 0.000 0.301 284 R C -0.029 176.285 176.300 0.023 0.000 0.962 284 R CA -0.569 55.457 56.100 -0.124 0.000 0.882 284 R CB 1.065 31.312 30.300 -0.088 0.000 1.143 284 R HN 0.641 nan 8.270 nan 0.000 0.452 285 F N -0.697 119.242 119.950 -0.019 0.000 2.574 285 F HA -0.285 4.288 4.527 0.077 0.000 0.630 285 F C 1.227 176.974 175.800 -0.088 0.000 0.496 285 F CA 1.756 59.724 58.000 -0.054 0.000 0.836 285 F CB -1.554 37.398 39.000 -0.081 0.000 1.679 285 F HN 0.737 nan 8.300 nan 0.000 0.260 286 G N 0.638 109.489 108.800 0.085 0.000 2.467 286 G HA2 0.440 4.446 3.960 0.077 0.000 0.257 286 G HA3 0.440 4.446 3.960 0.077 0.000 0.257 286 G C -0.297 174.538 174.900 -0.109 0.000 1.227 286 G CA -0.412 44.649 45.100 -0.066 0.000 0.835 286 G HN 0.317 nan 8.290 nan 0.000 0.556 287 Q N 0.465 120.046 119.800 -0.364 0.000 2.452 287 Q HA 0.275 4.662 4.340 0.077 0.000 0.230 287 Q C -0.510 175.396 176.000 -0.156 0.000 1.180 287 Q CA -0.172 55.275 55.803 -0.594 0.000 0.914 287 Q CB 1.109 28.928 28.738 -1.532 0.000 1.408 287 Q HN 0.227 nan 8.270 nan 0.000 0.520 288 V N 2.834 122.960 119.914 0.352 0.000 2.357 288 V HA 0.142 4.309 4.120 0.077 0.000 0.284 288 V C -0.239 176.326 176.094 0.784 0.000 1.018 288 V CA -0.714 61.892 62.300 0.511 0.000 0.841 288 V CB 1.098 33.150 31.823 0.381 0.000 0.991 288 V HN 0.700 nan 8.190 nan 0.000 0.437 289 H N 4.321 123.831 119.070 0.733 0.000 2.723 289 H HA 0.554 5.156 4.556 0.078 0.000 0.294 289 H C -1.152 174.422 175.328 0.411 0.000 1.079 289 H CA -0.593 55.781 56.048 0.544 0.000 1.411 289 H CB 1.362 31.408 29.762 0.473 0.000 1.439 289 H HN 0.479 nan 8.280 nan 0.000 0.474 290 V N 8.025 128.133 119.914 0.324 0.000 2.349 290 V HA 0.170 4.336 4.120 0.077 0.000 0.284 290 V C -1.026 175.145 176.094 0.128 0.000 1.014 290 V CA -0.672 61.703 62.300 0.126 0.000 0.826 290 V CB 0.130 31.899 31.823 -0.090 0.000 1.009 290 V HN 0.660 nan 8.190 nan 0.000 0.431 291 Y N 1.457 121.707 120.300 -0.083 0.000 2.553 291 Y HA 0.553 5.150 4.550 0.079 0.000 0.347 291 Y C 0.192 176.051 175.900 -0.069 0.000 1.019 291 Y CA -1.444 56.608 58.100 -0.081 0.000 1.032 291 Y CB 1.261 39.579 38.460 -0.238 0.000 1.284 291 Y HN 0.593 nan 8.280 nan 0.000 0.466 292 N N 1.615 120.337 118.700 0.038 0.000 2.721 292 N HA -0.271 4.515 4.740 0.077 0.000 0.249 292 N C -1.259 174.115 175.510 -0.227 0.000 1.072 292 N CA 0.632 53.568 53.050 -0.190 0.000 0.710 292 N CB -0.713 37.390 38.487 -0.639 0.000 0.993 292 N HN 0.665 nan 8.380 nan 0.000 0.547 293 N N 0.409 119.129 118.700 0.033 0.000 2.492 293 N HA 0.265 5.051 4.740 0.077 0.000 0.289 293 N C -0.979 174.622 175.510 0.152 0.000 1.133 293 N CA -0.092 52.991 53.050 0.056 0.000 0.961 293 N CB 1.142 39.717 38.487 0.146 0.000 1.186 293 N HN 0.157 nan 8.380 nan 0.000 0.493 294 Y N 1.738 121.972 120.300 -0.110 0.000 2.341 294 Y HA 0.379 4.980 4.550 0.085 0.000 0.338 294 Y C -1.501 174.352 175.900 -0.078 0.000 0.965 294 Y CA -0.869 57.227 58.100 -0.006 0.000 1.108 294 Y CB 0.523 38.987 38.460 0.007 0.000 1.180 294 Y HN 0.381 nan 8.280 nan 0.000 0.458 295 Y N 4.110 124.156 120.300 -0.424 0.000 2.364 295 Y HA 0.475 5.066 4.550 0.067 0.000 0.340 295 Y C -0.675 174.849 175.900 -0.626 0.000 0.975 295 Y CA -1.040 56.878 58.100 -0.304 0.000 1.089 295 Y CB 1.655 40.030 38.460 -0.141 0.000 1.192 295 Y HN 0.572 nan 8.280 nan 0.000 0.454 296 E N 1.550 121.604 120.200 -0.244 0.000 2.290 296 E HA 0.845 5.241 4.350 0.077 0.000 0.274 296 E C -0.683 175.914 176.600 -0.005 0.000 0.889 296 E CA -1.135 55.141 56.400 -0.208 0.000 0.760 296 E CB 2.402 31.999 29.700 -0.170 0.000 1.206 296 E HN 0.779 nan 8.360 nan 0.000 0.419 297 G N 0.707 109.484 108.800 -0.039 0.000 2.427 297 G HA2 0.488 4.494 3.960 0.077 0.000 0.306 297 G HA3 0.488 4.494 3.960 0.077 0.000 0.306 297 G C -1.534 173.368 174.900 0.002 0.000 1.280 297 G CA -0.291 44.844 45.100 0.057 0.000 0.837 297 G HN 0.590 nan 8.290 nan 0.000 0.482 298 S N -1.498 114.251 115.700 0.082 0.000 2.548 298 S HA 0.545 5.061 4.470 0.077 0.000 0.276 298 S C 1.222 175.892 174.600 0.117 0.000 1.129 298 S CA 0.751 58.984 58.200 0.056 0.000 0.931 298 S CB 1.455 64.689 63.200 0.057 0.000 1.068 298 S HN 1.595 nan 8.310 nan 0.000 0.480 299 T N 0.737 115.347 114.554 0.094 0.000 3.035 299 T HA -0.034 4.362 4.350 0.077 0.000 0.268 299 T C 1.423 176.173 174.700 0.084 0.000 1.109 299 T CA 1.306 63.481 62.100 0.124 0.000 1.119 299 T CB -0.413 68.516 68.868 0.101 0.000 0.900 299 T HN 0.739 nan 8.240 nan 0.000 0.503 300 S N 0.281 116.019 115.700 0.062 0.000 2.557 300 S HA 0.314 4.830 4.470 0.077 0.000 0.223 300 S C 0.763 175.392 174.600 0.048 0.000 0.969 300 S CA -0.416 57.812 58.200 0.047 0.000 0.927 300 S CB -0.180 63.040 63.200 0.033 0.000 0.806 300 S HN 0.416 nan 8.310 nan 0.000 0.489 301 S N 2.183 117.922 115.700 0.066 0.000 2.549 301 S HA 0.176 4.692 4.470 0.077 0.000 0.286 301 S C 1.363 175.988 174.600 0.042 0.000 1.314 301 S CA 0.155 58.395 58.200 0.068 0.000 1.062 301 S CB 0.571 63.836 63.200 0.108 0.000 0.865 301 S HN 0.621 nan 8.310 nan 0.000 0.498 302 S N 3.202 118.916 115.700 0.023 0.000 2.496 302 S HA -0.032 4.484 4.470 0.077 0.000 0.224 302 S C 1.728 176.295 174.600 -0.053 0.000 0.996 302 S CA 0.653 58.849 58.200 -0.007 0.000 0.927 302 S CB -0.360 62.837 63.200 -0.005 0.000 0.774 302 S HN 0.822 nan 8.310 nan 0.000 0.524 303 S N 0.021 115.685 115.700 -0.061 0.000 2.438 303 S HA 0.254 4.771 4.470 0.077 0.000 0.220 303 S C -0.001 174.350 174.600 -0.415 0.000 1.045 303 S CA -0.164 57.900 58.200 -0.227 0.000 0.940 303 S CB -0.555 62.563 63.200 -0.136 0.000 0.863 303 S HN 0.479 nan 8.310 nan 0.000 0.539 304 Y N 3.269 123.597 120.300 0.046 0.000 2.592 304 Y HA 0.515 5.010 4.550 -0.092 0.000 0.354 304 Y C -2.912 173.022 175.900 0.057 0.000 1.063 304 Y CA -2.798 55.327 58.100 0.041 0.000 1.205 304 Y CB 1.241 39.734 38.460 0.054 0.000 1.106 304 Y HN 0.237 nan 8.280 nan 0.000 0.649 305 P HA 0.027 nan 4.420 nan 0.000 0.276 305 P C -0.155 177.232 177.300 0.144 0.000 1.235 305 P CA -0.127 63.057 63.100 0.139 0.000 0.772 305 P CB 0.830 32.582 31.700 0.086 0.000 0.871 306 F N 3.264 123.231 119.950 0.028 0.000 2.602 306 F HA 0.023 4.613 4.527 0.104 0.000 0.385 306 F C 1.526 177.314 175.800 -0.021 0.000 1.063 306 F CA 0.969 58.962 58.000 -0.013 0.000 1.233 306 F CB 0.680 39.664 39.000 -0.027 0.000 1.067 306 F HN 0.321 nan 8.300 nan 0.000 0.564 307 S N 5.157 120.511 115.700 -0.577 0.000 2.655 307 S HA 0.215 4.731 4.470 0.077 0.000 0.231 307 S C -0.696 173.607 174.600 -0.495 0.000 1.044 307 S CA 0.528 58.522 58.200 -0.343 0.000 0.910 307 S CB -0.099 62.990 63.200 -0.186 0.000 0.833 307 S HN 0.734 nan 8.310 nan 0.000 0.581 308 Y N -2.047 117.644 120.300 -1.014 0.000 2.624 308 Y HA 0.821 5.436 4.550 0.109 0.000 0.334 308 Y C 0.312 175.711 175.900 -0.835 0.000 1.155 308 Y CA -0.773 56.844 58.100 -0.805 0.000 1.046 308 Y CB 0.749 39.004 38.460 -0.343 0.000 1.316 308 Y HN 0.017 nan 8.280 nan 0.000 0.457 309 A N 0.735 123.362 122.820 -0.321 0.000 1.922 309 A HA 0.261 4.628 4.320 0.077 0.000 0.216 309 A C -0.264 177.248 177.584 -0.121 0.000 1.370 309 A CA 0.365 52.124 52.037 -0.462 0.000 0.627 309 A CB -0.226 18.159 19.000 -1.025 0.000 1.060 309 A HN 0.643 nan 8.150 nan 0.000 0.487 310 W N 0.307 121.630 121.300 0.038 0.000 2.390 310 W HA 0.599 5.305 4.660 0.077 0.000 0.312 310 W C 0.196 176.812 176.519 0.163 0.000 1.123 310 W CA -1.295 56.099 57.345 0.081 0.000 1.202 310 W CB 0.171 29.630 29.460 -0.001 0.000 1.251 310 W HN 0.391 nan 8.180 nan 0.000 0.511 311 G N 4.361 113.426 108.800 0.442 0.000 2.404 311 G HA2 0.423 4.429 3.960 0.077 0.000 0.316 311 G HA3 0.423 4.429 3.960 0.077 0.000 0.316 311 G C -0.431 174.611 174.900 0.236 0.000 1.074 311 G CA -0.595 44.669 45.100 0.274 0.000 0.989 311 G HN 0.296 nan 8.290 nan 0.000 0.430 312 I N 3.835 124.503 120.570 0.164 0.000 2.227 312 I HA 0.192 4.409 4.170 0.077 0.000 0.297 312 I C 1.249 177.491 176.117 0.208 0.000 1.173 312 I CA -0.690 60.689 61.300 0.133 0.000 1.356 312 I CB -0.258 37.774 38.000 0.053 0.000 1.485 312 I HN 0.354 nan 8.210 nan 0.000 0.604 313 G N 4.409 113.302 108.800 0.155 0.000 2.543 313 G HA2 0.194 4.200 3.960 0.077 0.000 0.290 313 G HA3 0.194 4.200 3.960 0.077 0.000 0.290 313 G C -0.023 174.823 174.900 -0.090 0.000 1.310 313 G CA -0.751 44.377 45.100 0.047 0.000 1.025 313 G HN 0.541 nan 8.290 nan 0.000 0.502 314 K N -0.201 120.071 120.400 -0.213 0.000 2.437 314 K HA 0.065 4.432 4.320 0.077 0.000 0.277 314 K C 0.826 177.094 176.600 -0.553 0.000 1.073 314 K CA 1.173 57.254 56.287 -0.345 0.000 1.105 314 K CB -0.154 32.101 32.500 -0.409 0.000 0.881 314 K HN 0.631 nan 8.250 nan 0.000 0.475 315 S N 1.977 117.485 115.700 -0.319 0.000 3.380 315 S HA -0.180 4.336 4.470 0.077 0.000 0.300 315 S C -0.071 174.449 174.600 -0.134 0.000 1.255 315 S CA 0.872 58.936 58.200 -0.227 0.000 0.963 315 S CB -1.490 61.549 63.200 -0.268 0.000 1.106 315 S HN 0.929 nan 8.310 nan 0.000 0.629 316 S N 0.341 115.979 115.700 -0.104 0.000 2.572 316 S HA 0.524 5.040 4.470 0.077 0.000 0.279 316 S C -0.046 174.603 174.600 0.081 0.000 1.341 316 S CA -0.232 57.967 58.200 -0.002 0.000 1.043 316 S CB 1.193 64.408 63.200 0.025 0.000 0.887 316 S HN 0.478 nan 8.310 nan 0.000 0.516 317 K N 1.621 122.107 120.400 0.143 0.000 3.206 317 K HA 0.397 4.764 4.320 0.077 0.000 0.180 317 K C -0.907 175.973 176.600 0.466 0.000 1.088 317 K CA -0.036 56.418 56.287 0.278 0.000 0.872 317 K CB 0.274 32.908 32.500 0.223 0.000 0.976 317 K HN 0.632 nan 8.250 nan 0.000 0.564 318 I N 1.704 122.461 120.570 0.312 0.000 2.618 318 I HA -0.038 4.178 4.170 0.077 0.000 0.284 318 I C -0.336 175.961 176.117 0.300 0.000 1.146 318 I CA -0.051 61.418 61.300 0.281 0.000 1.425 318 I CB 0.187 38.223 38.000 0.060 0.000 1.383 318 I HN 0.280 nan 8.210 nan 0.000 0.562 319 Y N 6.762 127.184 120.300 0.204 0.000 2.464 319 Y HA 0.626 5.221 4.550 0.076 0.000 0.326 319 Y C -0.150 175.799 175.900 0.082 0.000 0.969 319 Y CA -0.769 57.330 58.100 -0.001 0.000 1.270 319 Y CB 1.047 39.191 38.460 -0.526 0.000 1.103 319 Y HN 0.597 nan 8.280 nan 0.000 0.491 320 A N 5.769 128.570 122.820 -0.031 0.000 2.304 320 A HA 0.704 5.071 4.320 0.077 0.000 0.323 320 A C -1.005 176.630 177.584 0.084 0.000 1.195 320 A CA -0.629 51.357 52.037 -0.084 0.000 0.826 320 A CB 0.855 19.490 19.000 -0.609 0.000 1.184 320 A HN 0.785 nan 8.150 nan 0.000 0.496 321 Q N 1.678 121.601 119.800 0.205 0.000 2.304 321 Q HA 0.337 4.723 4.340 0.077 0.000 0.270 321 Q C -0.972 175.160 176.000 0.220 0.000 1.035 321 Q CA -0.940 54.990 55.803 0.211 0.000 0.781 321 Q CB 1.581 30.459 28.738 0.232 0.000 1.261 321 Q HN 0.793 nan 8.270 nan 0.000 0.444 322 N N 1.770 120.580 118.700 0.183 0.000 2.725 322 N HA -0.181 4.605 4.740 0.077 0.000 0.251 322 N C -1.296 174.346 175.510 0.220 0.000 1.031 322 N CA 0.801 53.956 53.050 0.176 0.000 0.720 322 N CB -1.020 37.554 38.487 0.145 0.000 0.930 322 N HN 0.580 nan 8.380 nan 0.000 0.543 323 N N -0.328 118.553 118.700 0.301 0.000 2.487 323 N HA 0.499 5.286 4.740 0.077 0.000 0.292 323 N C -0.276 175.433 175.510 0.332 0.000 1.108 323 N CA -0.312 52.980 53.050 0.403 0.000 0.956 323 N CB 1.866 40.768 38.487 0.691 0.000 1.176 323 N HN -0.105 nan 8.380 nan 0.000 0.484 324 V N 2.804 122.942 119.914 0.372 0.000 2.444 324 V HA 0.469 4.635 4.120 0.077 0.000 0.294 324 V C -0.082 176.175 176.094 0.273 0.000 1.022 324 V CA -0.619 61.867 62.300 0.311 0.000 0.850 324 V CB 1.382 33.428 31.823 0.373 0.000 0.992 324 V HN 0.488 nan 8.190 nan 0.000 0.426 325 I N 3.917 124.532 120.570 0.075 0.000 2.389 325 I HA 0.482 4.698 4.170 0.077 0.000 0.288 325 I C -0.859 175.180 176.117 -0.131 0.000 0.999 325 I CA -0.348 60.892 61.300 -0.099 0.000 1.129 325 I CB 1.895 39.722 38.000 -0.289 0.000 1.288 325 I HN 0.459 nan 8.210 nan 0.000 0.444 326 D N 6.528 126.805 120.400 -0.204 0.000 2.462 326 D HA 0.374 5.061 4.640 0.077 0.000 0.249 326 D C -0.887 175.279 176.300 -0.223 0.000 1.117 326 D CA 0.048 53.970 54.000 -0.130 0.000 0.900 326 D CB 1.874 42.688 40.800 0.024 0.000 1.039 326 D HN 0.048 nan 8.370 nan 0.000 0.516 327 V N 3.835 123.579 119.914 -0.283 0.000 2.445 327 V HA 0.285 4.452 4.120 0.077 0.000 0.283 327 V C -2.308 173.662 176.094 -0.208 0.000 1.014 327 V CA -1.791 60.304 62.300 -0.341 0.000 0.852 327 V CB 2.014 33.392 31.823 -0.741 0.000 1.021 327 V HN 0.202 nan 8.190 nan 0.000 0.435 328 P HA 0.185 nan 4.420 nan 0.000 0.264 328 P C 1.151 178.409 177.300 -0.070 0.000 1.183 328 P CA 1.635 64.692 63.100 -0.072 0.000 0.763 328 P CB 0.656 32.333 31.700 -0.039 0.000 0.807 329 G N 1.638 110.404 108.800 -0.057 0.000 2.212 329 G HA2 -0.290 3.716 3.960 0.077 0.000 0.266 329 G HA3 -0.290 3.716 3.960 0.077 0.000 0.266 329 G C 0.007 174.876 174.900 -0.052 0.000 0.978 329 G CA -0.097 44.977 45.100 -0.043 0.000 0.632 329 G HN 0.576 nan 8.290 nan 0.000 0.537 330 L N 2.648 123.820 121.223 -0.086 0.000 2.416 330 L HA 0.596 4.982 4.340 0.077 0.000 0.272 330 L C 1.211 178.035 176.870 -0.077 0.000 1.161 330 L CA 0.498 55.284 54.840 -0.090 0.000 0.845 330 L CB 0.931 42.882 42.059 -0.180 0.000 1.119 330 L HN 0.626 nan 8.230 nan 0.000 0.464 331 S N 3.577 119.245 115.700 -0.054 0.000 2.617 331 S HA 0.506 5.022 4.470 0.077 0.000 0.269 331 S C 1.274 175.833 174.600 -0.068 0.000 1.292 331 S CA -0.269 57.899 58.200 -0.053 0.000 1.010 331 S CB 1.253 64.429 63.200 -0.039 0.000 0.944 331 S HN 0.902 nan 8.310 nan 0.000 0.536 332 A N 2.326 125.106 122.820 -0.066 0.000 1.917 332 A HA 0.001 4.367 4.320 0.077 0.000 0.219 332 A C 2.416 179.955 177.584 -0.075 0.000 1.182 332 A CA 2.188 54.181 52.037 -0.074 0.000 0.633 332 A CB -1.752 17.213 19.000 -0.057 0.000 0.819 332 A HN 1.430 nan 8.150 nan 0.000 0.448 333 A N -0.847 121.937 122.820 -0.060 0.000 1.902 333 A HA -0.129 4.238 4.320 0.077 0.000 0.217 333 A C 1.916 179.460 177.584 -0.067 0.000 1.181 333 A CA 1.735 53.736 52.037 -0.061 0.000 0.623 333 A CB -0.286 18.681 19.000 -0.054 0.000 0.818 333 A HN 0.323 nan 8.150 nan 0.000 0.443 334 K N 0.395 120.765 120.400 -0.050 0.000 2.487 334 K HA -0.019 4.347 4.320 0.077 0.000 0.192 334 K C 1.784 178.399 176.600 0.025 0.000 1.027 334 K CA 1.165 57.441 56.287 -0.018 0.000 1.054 334 K CB -0.715 31.792 32.500 0.013 0.000 0.824 334 K HN 0.768 nan 8.250 nan 0.000 0.510 335 T N -0.744 113.776 114.554 -0.057 0.000 2.929 335 T HA -0.050 4.346 4.350 0.077 0.000 0.271 335 T C 1.320 175.925 174.700 -0.159 0.000 1.085 335 T CA 0.493 62.515 62.100 -0.130 0.000 1.125 335 T CB -0.509 68.154 68.868 -0.341 0.000 0.874 335 T HN 0.328 nan 8.240 nan 0.000 0.494 336 I N -2.461 118.042 120.570 -0.112 0.000 3.002 336 I HA 0.790 5.006 4.170 0.077 0.000 0.310 336 I C -1.009 174.972 176.117 -0.226 0.000 1.087 336 I CA -1.402 59.842 61.300 -0.094 0.000 1.017 336 I CB 2.532 40.530 38.000 -0.003 0.000 1.226 336 I HN -0.072 nan 8.210 nan 0.000 0.443 337 S N 2.826 118.230 115.700 -0.493 0.000 2.519 337 S HA 0.669 5.185 4.470 0.077 0.000 0.309 337 S C -0.909 173.222 174.600 -0.782 0.000 1.100 337 S CA -0.477 57.244 58.200 -0.798 0.000 1.059 337 S CB 1.448 63.812 63.200 -1.392 0.000 1.008 337 S HN 0.498 nan 8.310 nan 0.000 0.478 338 V N 6.237 125.762 119.914 -0.648 0.000 2.370 338 V HA 0.542 4.708 4.120 0.077 0.000 0.279 338 V C -0.705 175.044 176.094 -0.575 0.000 1.029 338 V CA -0.449 61.589 62.300 -0.438 0.000 0.870 338 V CB 0.413 32.103 31.823 -0.221 0.000 0.984 338 V HN 0.800 nan 8.190 nan 0.000 0.451 339 F N 1.652 121.517 119.950 -0.142 0.000 2.497 339 F HA 0.511 5.075 4.527 0.063 0.000 0.331 339 F C 1.042 176.781 175.800 -0.101 0.000 1.060 339 F CA -0.735 57.190 58.000 -0.124 0.000 0.989 339 F CB 1.395 40.317 39.000 -0.131 0.000 1.245 339 F HN 0.529 nan 8.300 nan 0.000 0.486 340 S N 0.289 116.051 115.700 0.104 0.000 2.552 340 S HA 0.381 4.898 4.470 0.077 0.000 0.289 340 S C 0.960 175.562 174.600 0.003 0.000 1.304 340 S CA 0.015 58.231 58.200 0.028 0.000 1.063 340 S CB 0.393 63.604 63.200 0.018 0.000 0.848 340 S HN 1.548 nan 8.310 nan 0.000 0.499 341 G N 2.249 111.036 108.800 -0.020 0.000 2.217 341 G HA2 -0.106 3.900 3.960 0.077 0.000 0.246 341 G HA3 -0.106 3.900 3.960 0.077 0.000 0.246 341 G C 0.382 175.248 174.900 -0.056 0.000 0.990 341 G CA -0.166 44.903 45.100 -0.051 0.000 0.627 341 G HN 1.566 nan 8.290 nan 0.000 0.522 342 G N 0.091 108.876 108.800 -0.025 0.000 2.329 342 G HA2 0.616 4.622 3.960 0.077 0.000 0.309 342 G HA3 0.616 4.622 3.960 0.077 0.000 0.309 342 G C 0.726 175.620 174.900 -0.010 0.000 1.110 342 G CA 0.968 46.060 45.100 -0.013 0.000 0.923 342 G HN 1.188 nan 8.290 nan 0.000 0.430 343 T N -1.440 113.115 114.554 0.000 0.000 3.041 343 T HA 0.602 4.998 4.350 0.077 0.000 0.276 343 T C 0.561 175.273 174.700 0.020 0.000 0.948 343 T CA 0.584 62.687 62.100 0.005 0.000 0.885 343 T CB 0.586 69.457 68.868 0.005 0.000 1.175 343 T HN 1.110 nan 8.240 nan 0.000 0.529 344 A N 1.070 123.913 122.820 0.038 0.000 2.486 344 A HA 0.857 5.224 4.320 0.077 0.000 0.300 344 A C -1.909 175.722 177.584 0.079 0.000 1.048 344 A CA -0.861 51.212 52.037 0.061 0.000 0.696 344 A CB 1.942 20.993 19.000 0.085 0.000 1.278 344 A HN 0.630 nan 8.150 nan 0.000 0.405 345 L N 1.310 122.578 121.223 0.075 0.000 2.614 345 L HA 0.506 4.892 4.340 0.077 0.000 0.264 345 L C -1.887 175.011 176.870 0.046 0.000 0.940 345 L CA -0.187 54.700 54.840 0.078 0.000 0.903 345 L CB 1.485 43.590 42.059 0.076 0.000 1.306 345 L HN 0.751 nan 8.230 nan 0.000 0.410 346 Y N 5.366 125.597 120.300 -0.115 0.000 2.350 346 Y HA 0.602 5.197 4.550 0.076 0.000 0.340 346 Y C -0.669 175.043 175.900 -0.312 0.000 1.006 346 Y CA -0.063 57.868 58.100 -0.281 0.000 1.166 346 Y CB 0.723 38.847 38.460 -0.561 0.000 1.168 346 Y HN 0.714 nan 8.280 nan 0.000 0.502 347 D N 4.180 124.337 120.400 -0.404 0.000 2.863 347 D HA 0.324 5.010 4.640 0.077 0.000 0.245 347 D C -1.602 174.498 176.300 -0.333 0.000 1.211 347 D CA -0.587 53.277 54.000 -0.226 0.000 0.888 347 D CB 1.750 42.587 40.800 0.061 0.000 1.483 347 D HN 0.496 nan 8.370 nan 0.000 0.533 348 S N 0.113 115.696 115.700 -0.195 0.000 2.542 348 S HA 0.665 5.182 4.470 0.077 0.000 0.293 348 S C 0.930 175.541 174.600 0.018 0.000 1.089 348 S CA -0.121 58.004 58.200 -0.125 0.000 0.961 348 S CB 1.560 64.687 63.200 -0.121 0.000 1.062 348 S HN 1.308 nan 8.310 nan 0.000 0.483 349 G N 1.460 110.272 108.800 0.020 0.000 2.168 349 G HA2 -0.242 3.765 3.960 0.077 0.000 0.257 349 G HA3 -0.242 3.765 3.960 0.077 0.000 0.257 349 G C 0.126 175.081 174.900 0.092 0.000 0.997 349 G CA 0.271 45.405 45.100 0.058 0.000 0.708 349 G HN 1.127 nan 8.290 nan 0.000 0.520 350 T N 0.951 115.565 114.554 0.100 0.000 2.817 350 T HA 0.442 4.839 4.350 0.077 0.000 0.295 350 T C 0.623 175.363 174.700 0.067 0.000 0.958 350 T CA 0.217 62.394 62.100 0.128 0.000 1.157 350 T CB 1.162 70.114 68.868 0.140 0.000 0.898 350 T HN 0.299 nan 8.240 nan 0.000 0.536 351 L N 4.349 125.618 121.223 0.076 0.000 2.287 351 L HA 0.518 4.904 4.340 0.077 0.000 0.287 351 L C -0.596 176.283 176.870 0.015 0.000 1.022 351 L CA -1.000 53.870 54.840 0.050 0.000 0.814 351 L CB 1.424 43.531 42.059 0.079 0.000 1.217 351 L HN 0.422 nan 8.230 nan 0.000 0.420 352 L N 5.502 126.713 121.223 -0.020 0.000 2.319 352 L HA 0.470 4.856 4.340 0.077 0.000 0.281 352 L C 0.048 176.893 176.870 -0.041 0.000 1.005 352 L CA 0.015 54.817 54.840 -0.062 0.000 0.828 352 L CB 0.809 42.808 42.059 -0.099 0.000 1.227 352 L HN 0.564 nan 8.230 nan 0.000 0.415 353 N N 4.290 122.969 118.700 -0.035 0.000 2.721 353 N HA -0.219 4.567 4.740 0.077 0.000 0.249 353 N C 0.964 176.476 175.510 0.004 0.000 1.072 353 N CA 1.318 54.357 53.050 -0.018 0.000 0.710 353 N CB -1.382 37.080 38.487 -0.041 0.000 0.993 353 N HN 1.252 nan 8.380 nan 0.000 0.547 354 G N -2.759 106.054 108.800 0.022 0.000 2.176 354 G HA2 -0.302 3.704 3.960 0.077 0.000 0.253 354 G HA3 -0.302 3.704 3.960 0.077 0.000 0.253 354 G C 0.117 175.027 174.900 0.016 0.000 0.979 354 G CA 0.673 45.788 45.100 0.026 0.000 0.641 354 G HN 0.552 nan 8.290 nan 0.000 0.530 355 T N 1.446 116.003 114.554 0.006 0.000 2.797 355 T HA 0.540 4.937 4.350 0.077 0.000 0.279 355 T C 0.137 174.837 174.700 0.000 0.000 0.991 355 T CA -0.443 61.657 62.100 0.000 0.000 0.979 355 T CB 1.574 70.436 68.868 -0.010 0.000 0.943 355 T HN 0.366 nan 8.240 nan 0.000 0.444 356 Q N 2.772 122.575 119.800 0.004 0.000 2.271 356 Q HA 0.423 4.809 4.340 0.077 0.000 0.273 356 Q C 0.111 176.106 176.000 -0.008 0.000 1.051 356 Q CA 0.029 55.835 55.803 0.005 0.000 0.901 356 Q CB 0.228 28.970 28.738 0.007 0.000 1.174 356 Q HN 0.653 nan 8.270 nan 0.000 0.385 357 I N -1.069 119.495 120.570 -0.010 0.000 3.108 357 I HA 0.573 4.789 4.170 0.077 0.000 0.312 357 I C -0.695 175.410 176.117 -0.021 0.000 1.095 357 I CA -1.214 60.073 61.300 -0.022 0.000 1.000 357 I CB 2.143 40.121 38.000 -0.037 0.000 1.229 357 I HN 0.278 nan 8.210 nan 0.000 0.454 358 N N 2.090 120.772 118.700 -0.030 0.000 2.696 358 N HA 0.457 5.244 4.740 0.077 0.000 0.246 358 N C 0.392 175.888 175.510 -0.024 0.000 1.057 358 N CA -0.039 52.989 53.050 -0.036 0.000 0.867 358 N CB 1.621 40.076 38.487 -0.052 0.000 1.141 358 N HN 0.883 nan 8.380 nan 0.000 0.517 359 A N 2.055 124.879 122.820 0.007 0.000 1.933 359 A HA -0.137 4.230 4.320 0.077 0.000 0.218 359 A C 2.173 179.769 177.584 0.019 0.000 1.175 359 A CA 1.892 53.938 52.037 0.015 0.000 0.628 359 A CB -0.478 18.564 19.000 0.070 0.000 0.814 359 A HN 0.592 nan 8.150 nan 0.000 0.444 360 S N -0.471 115.242 115.700 0.021 0.000 2.348 360 S HA -0.052 4.464 4.470 0.077 0.000 0.221 360 S C 2.227 176.813 174.600 -0.022 0.000 1.033 360 S CA 1.655 59.855 58.200 0.000 0.000 1.010 360 S CB -0.511 62.670 63.200 -0.032 0.000 0.891 360 S HN 0.840 nan 8.310 nan 0.000 0.442 361 A N 1.249 124.047 122.820 -0.037 0.000 1.933 361 A HA 0.194 4.561 4.320 0.077 0.000 0.218 361 A C 2.382 179.947 177.584 -0.033 0.000 1.175 361 A CA 1.803 53.818 52.037 -0.037 0.000 0.628 361 A CB -1.264 17.710 19.000 -0.044 0.000 0.814 361 A HN 0.773 nan 8.150 nan 0.000 0.444 362 A N -0.487 122.313 122.820 -0.033 0.000 2.125 362 A HA -0.109 4.257 4.320 0.077 0.000 0.219 362 A C 1.596 179.157 177.584 -0.039 0.000 1.156 362 A CA 1.383 53.398 52.037 -0.036 0.000 0.671 362 A CB -0.377 18.599 19.000 -0.040 0.000 0.794 362 A HN 0.586 nan 8.150 nan 0.000 0.459 363 N N -1.282 117.396 118.700 -0.037 0.000 2.204 363 N HA 0.171 4.958 4.740 0.077 0.000 0.219 363 N C 0.920 176.407 175.510 -0.038 0.000 1.151 363 N CA 0.686 53.709 53.050 -0.044 0.000 0.867 363 N CB 0.722 39.180 38.487 -0.049 0.000 1.043 363 N HN 0.520 nan 8.380 nan 0.000 0.516 364 G N 1.583 110.364 108.800 -0.031 0.000 2.187 364 G HA2 -0.282 3.724 3.960 0.077 0.000 0.261 364 G HA3 -0.282 3.724 3.960 0.077 0.000 0.261 364 G C 0.124 175.012 174.900 -0.020 0.000 1.000 364 G CA 0.303 45.387 45.100 -0.026 0.000 0.718 364 G HN 0.254 nan 8.290 nan 0.000 0.519 365 L N 0.462 121.675 121.223 -0.018 0.000 2.439 365 L HA 0.514 4.900 4.340 0.077 0.000 0.261 365 L C 1.415 178.284 176.870 -0.002 0.000 1.153 365 L CA -0.189 54.647 54.840 -0.007 0.000 0.808 365 L CB 1.229 43.289 42.059 0.002 0.000 1.126 365 L HN 0.237 nan 8.230 nan 0.000 0.460 366 S N 0.105 115.812 115.700 0.011 0.000 2.562 366 S HA 0.012 4.529 4.470 0.077 0.000 0.281 366 S C 1.118 175.730 174.600 0.020 0.000 1.333 366 S CA -0.189 58.022 58.200 0.018 0.000 1.052 366 S CB 0.826 64.047 63.200 0.034 0.000 0.884 366 S HN 0.719 nan 8.310 nan 0.000 0.506 367 S N 2.795 118.500 115.700 0.009 0.000 2.558 367 S HA 0.149 4.665 4.470 0.077 0.000 0.217 367 S C 0.682 175.329 174.600 0.079 0.000 0.975 367 S CA -0.128 58.064 58.200 -0.013 0.000 0.912 367 S CB -0.048 63.107 63.200 -0.075 0.000 0.776 367 S HN 0.519 nan 8.310 nan 0.000 0.526 368 S N 1.239 117.003 115.700 0.107 0.000 2.462 368 S HA 0.491 5.007 4.470 0.077 0.000 0.294 368 S C 0.437 175.140 174.600 0.172 0.000 1.144 368 S CA -0.531 57.764 58.200 0.159 0.000 1.088 368 S CB 1.432 64.706 63.200 0.124 0.000 1.009 368 S HN 0.517 nan 8.310 nan 0.000 0.484 369 V N 2.155 122.206 119.914 0.228 0.000 3.319 369 V HA 0.540 4.706 4.120 0.077 0.000 0.317 369 V C 1.215 177.544 176.094 0.391 0.000 1.411 369 V CA 0.212 62.696 62.300 0.305 0.000 1.112 369 V CB -0.426 31.639 31.823 0.403 0.000 1.031 369 V HN 1.262 nan 8.190 nan 0.000 0.448 370 G N -0.113 108.856 108.800 0.282 0.000 2.148 370 G HA2 -0.249 3.757 3.960 0.077 0.000 0.254 370 G HA3 -0.249 3.757 3.960 0.077 0.000 0.254 370 G C -0.196 174.915 174.900 0.352 0.000 0.981 370 G CA 0.579 45.833 45.100 0.257 0.000 0.670 370 G HN 1.517 nan 8.290 nan 0.000 0.528 371 W N -0.806 120.526 121.300 0.054 0.000 3.066 371 W HA 0.728 5.433 4.660 0.075 0.000 0.330 371 W C -0.567 175.865 176.519 -0.146 0.000 1.253 371 W CA -0.656 56.681 57.345 -0.013 0.000 1.187 371 W CB 0.672 30.148 29.460 0.027 0.000 1.434 371 W HN 0.887 nan 8.180 nan 0.000 0.572 372 T N 0.205 114.507 114.554 -0.419 0.000 2.928 372 T HA 0.557 4.953 4.350 0.077 0.000 0.296 372 T C -2.912 171.279 174.700 -0.849 0.000 1.000 372 T CA -1.712 59.780 62.100 -1.014 0.000 0.989 372 T CB 1.960 70.490 68.868 -0.564 0.000 1.005 372 T HN 0.189 nan 8.240 nan 0.000 0.442 373 P HA 0.235 nan 4.420 nan 0.000 0.271 373 P C 0.733 177.791 177.300 -0.403 0.000 1.226 373 P CA -0.420 62.206 63.100 -0.788 0.000 0.765 373 P CB 0.974 31.915 31.700 -1.267 0.000 0.835 374 S N 2.623 118.161 115.700 -0.270 0.000 2.497 374 S HA 0.116 4.633 4.470 0.077 0.000 0.218 374 S C 0.663 175.111 174.600 -0.255 0.000 1.023 374 S CA -0.043 58.032 58.200 -0.208 0.000 0.913 374 S CB -0.298 62.812 63.200 -0.150 0.000 0.800 374 S HN 0.266 nan 8.310 nan 0.000 0.505 375 L N 3.902 124.981 121.223 -0.239 0.000 2.288 375 L HA 0.535 4.922 4.340 0.077 0.000 0.283 375 L C -0.523 176.323 176.870 -0.040 0.000 1.072 375 L CA -0.507 54.224 54.840 -0.182 0.000 0.862 375 L CB -0.207 41.761 42.059 -0.152 0.000 1.245 375 L HN 0.536 nan 8.230 nan 0.000 0.432 376 H N 0.396 119.419 119.070 -0.077 0.000 3.079 376 H HA 0.662 5.265 4.556 0.078 0.000 0.356 376 H C -0.156 175.135 175.328 -0.062 0.000 1.221 376 H CA -0.687 55.334 56.048 -0.047 0.000 1.185 376 H CB 0.653 30.321 29.762 -0.156 0.000 1.882 376 H HN 0.310 nan 8.280 nan 0.000 0.543 377 G N 0.349 109.209 108.800 0.099 0.000 2.489 377 G HA2 0.315 4.321 3.960 0.077 0.000 0.271 377 G HA3 0.315 4.321 3.960 0.077 0.000 0.271 377 G C -0.384 174.617 174.900 0.168 0.000 1.427 377 G CA -0.589 44.566 45.100 0.093 0.000 1.057 377 G HN 0.665 nan 8.290 nan 0.000 0.532 378 S N -0.747 115.048 115.700 0.158 0.000 2.552 378 S HA 0.110 4.626 4.470 0.077 0.000 0.289 378 S C 0.319 175.048 174.600 0.215 0.000 1.304 378 S CA 0.123 58.421 58.200 0.164 0.000 1.063 378 S CB 0.067 63.357 63.200 0.151 0.000 0.848 378 S HN 0.295 nan 8.310 nan 0.000 0.499 379 I N 3.564 124.213 120.570 0.132 0.000 2.312 379 I HA 0.192 4.408 4.170 0.077 0.000 0.290 379 I C -0.228 175.986 176.117 0.162 0.000 1.008 379 I CA -0.802 60.567 61.300 0.115 0.000 1.226 379 I CB 1.033 38.999 38.000 -0.058 0.000 1.371 379 I HN 0.434 nan 8.210 nan 0.000 0.468 380 D N 5.477 126.015 120.400 0.229 0.000 2.414 380 D HA 0.232 4.919 4.640 0.077 0.000 0.242 380 D C 0.356 176.736 176.300 0.133 0.000 1.129 380 D CA -0.012 54.103 54.000 0.192 0.000 0.885 380 D CB 1.144 42.084 40.800 0.233 0.000 1.198 380 D HN 0.586 nan 8.370 nan 0.000 0.437 381 A N 1.860 124.745 122.820 0.107 0.000 2.540 381 A HA 0.061 4.428 4.320 0.077 0.000 0.239 381 A C 1.545 179.183 177.584 0.091 0.000 1.061 381 A CA -0.047 52.042 52.037 0.086 0.000 0.758 381 A CB 0.156 19.198 19.000 0.070 0.000 0.991 381 A HN 0.507 nan 8.150 nan 0.000 0.502 382 S N 2.146 117.899 115.700 0.089 0.000 2.392 382 S HA -0.232 4.284 4.470 0.077 0.000 0.232 382 S C 2.215 176.863 174.600 0.081 0.000 1.041 382 S CA 1.673 59.931 58.200 0.096 0.000 1.026 382 S CB -0.439 62.819 63.200 0.096 0.000 0.845 382 S HN 1.121 nan 8.310 nan 0.000 0.465 383 A N 1.847 124.706 122.820 0.064 0.000 2.076 383 A HA -0.123 4.243 4.320 0.077 0.000 0.220 383 A C 1.770 179.378 177.584 0.040 0.000 1.160 383 A CA 1.440 53.506 52.037 0.048 0.000 0.653 383 A CB -0.306 18.719 19.000 0.041 0.000 0.801 383 A HN 0.466 nan 8.150 nan 0.000 0.455 384 N N -0.999 117.733 118.700 0.053 0.000 2.220 384 N HA 0.088 4.874 4.740 0.077 0.000 0.195 384 N C 1.350 176.889 175.510 0.049 0.000 1.123 384 N CA 0.570 53.651 53.050 0.050 0.000 0.874 384 N CB 0.446 38.976 38.487 0.073 0.000 0.995 384 N HN 0.228 nan 8.380 nan 0.000 0.498 385 V N 1.650 121.596 119.914 0.054 0.000 2.295 385 V HA -0.224 3.943 4.120 0.077 0.000 0.246 385 V C 2.551 178.616 176.094 -0.048 0.000 1.049 385 V CA 1.614 63.944 62.300 0.051 0.000 1.024 385 V CB -0.335 31.541 31.823 0.088 0.000 0.648 385 V HN 0.297 nan 8.190 nan 0.000 0.447 386 K N 0.035 120.331 120.400 -0.174 0.000 2.009 386 K HA -0.208 4.158 4.320 0.077 0.000 0.210 386 K C 2.378 178.752 176.600 -0.378 0.000 1.049 386 K CA 2.125 58.060 56.287 -0.587 0.000 0.929 386 K CB -0.291 31.830 32.500 -0.632 0.000 0.714 386 K HN 0.427 nan 8.250 nan 0.000 0.440 387 S N 1.126 116.716 115.700 -0.183 0.000 2.356 387 S HA -0.111 4.406 4.470 0.077 0.000 0.223 387 S C 1.639 176.214 174.600 -0.041 0.000 1.032 387 S CA 1.454 59.593 58.200 -0.100 0.000 1.005 387 S CB -0.476 62.697 63.200 -0.045 0.000 0.867 387 S HN 0.386 nan 8.310 nan 0.000 0.449 388 N N 1.222 119.934 118.700 0.020 0.000 2.069 388 N HA -0.069 4.717 4.740 0.077 0.000 0.191 388 N C 1.728 177.316 175.510 0.129 0.000 1.031 388 N CA 1.034 54.152 53.050 0.112 0.000 0.852 388 N CB -0.818 37.794 38.487 0.209 0.000 1.018 388 N HN 0.206 nan 8.380 nan 0.000 0.423 389 V N 1.505 121.461 119.914 0.070 0.000 2.323 389 V HA -0.103 4.064 4.120 0.077 0.000 0.244 389 V C 2.280 178.355 176.094 -0.031 0.000 1.041 389 V CA 1.000 63.331 62.300 0.051 0.000 1.025 389 V CB -0.386 31.459 31.823 0.037 0.000 0.656 389 V HN 0.206 nan 8.190 nan 0.000 0.451 390 I N 0.683 121.186 120.570 -0.112 0.000 2.163 390 I HA -0.272 3.944 4.170 0.077 0.000 0.243 390 I C 2.360 178.416 176.117 -0.102 0.000 1.085 390 I CA 1.638 62.846 61.300 -0.153 0.000 1.347 390 I CB -0.522 37.379 38.000 -0.164 0.000 1.044 390 I HN 0.369 nan 8.210 nan 0.000 0.408 391 N N 0.343 119.018 118.700 -0.042 0.000 2.244 391 N HA -0.164 4.623 4.740 0.077 0.000 0.183 391 N C 1.694 177.224 175.510 0.033 0.000 1.016 391 N CA 1.234 54.281 53.050 -0.006 0.000 0.866 391 N CB -0.059 38.434 38.487 0.011 0.000 0.980 391 N HN 0.559 nan 8.380 nan 0.000 0.430 392 Q N -0.751 119.105 119.800 0.093 0.000 2.391 392 Q HA 0.336 4.722 4.340 0.077 0.000 0.243 392 Q C 0.062 176.219 176.000 0.261 0.000 0.874 392 Q CA -0.203 55.714 55.803 0.190 0.000 0.950 392 Q CB 0.803 29.710 28.738 0.282 0.000 1.103 392 Q HN 0.142 nan 8.270 nan 0.000 0.544 393 A N 1.060 123.976 122.820 0.160 0.000 2.401 393 A HA 0.605 4.971 4.320 0.077 0.000 0.259 393 A C 0.533 178.166 177.584 0.082 0.000 1.103 393 A CA 0.770 52.863 52.037 0.093 0.000 0.789 393 A CB 0.086 19.078 19.000 -0.014 0.000 1.035 393 A HN 0.288 nan 8.150 nan 0.000 0.491 394 G N -0.357 108.518 108.800 0.125 0.000 2.497 394 G HA2 0.507 4.513 3.960 0.077 0.000 0.686 394 G HA3 0.507 4.513 3.960 0.077 0.000 0.686 394 G C -0.091 174.895 174.900 0.143 0.000 1.288 394 G CA -0.238 44.958 45.100 0.161 0.000 0.899 394 G HN 2.171 nan 8.290 nan 0.000 0.608 395 A N -0.590 122.263 122.820 0.055 0.000 2.425 395 A HA 0.743 5.109 4.320 0.077 0.000 0.242 395 A C 1.976 179.568 177.584 0.013 0.000 1.077 395 A CA 1.941 53.978 52.037 -0.001 0.000 0.781 395 A CB 0.145 19.091 19.000 -0.089 0.000 1.020 395 A HN 2.971 nan 8.150 nan 0.000 0.494 396 G N 0.617 109.405 108.800 -0.020 0.000 2.162 396 G HA2 -0.238 3.768 3.960 0.077 0.000 0.260 396 G HA3 -0.238 3.768 3.960 0.077 0.000 0.260 396 G C 0.821 175.709 174.900 -0.020 0.000 0.976 396 G CA 0.744 45.830 45.100 -0.023 0.000 0.655 396 G HN 0.668 nan 8.290 nan 0.000 0.533 397 K N -0.651 119.740 120.400 -0.016 0.000 2.323 397 K HA 0.312 4.678 4.320 0.077 0.000 0.197 397 K C 1.306 177.834 176.600 -0.120 0.000 1.043 397 K CA 0.713 56.984 56.287 -0.027 0.000 0.997 397 K CB 0.168 32.706 32.500 0.063 0.000 0.807 397 K HN 0.585 nan 8.250 nan 0.000 0.497 398 L N 1.194 122.300 121.223 -0.196 0.000 2.286 398 L HA 0.430 4.816 4.340 0.077 0.000 0.265 398 L C 0.056 176.854 176.870 -0.119 0.000 1.012 398 L CA -1.127 53.592 54.840 -0.201 0.000 0.818 398 L CB 1.232 43.094 42.059 -0.328 0.000 1.337 398 L HN -0.014 nan 8.230 nan 0.000 0.438 399 N N 0.000 118.650 118.700 -0.084 0.000 1.763 399 N HA 0.000 4.786 4.740 0.077 0.000 0.220 399 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 399 N CB 0.000 38.465 38.487 -0.038 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667