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 2d5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKSLGARTL AYPTPLFLVG TYDRDSRPNI MAAAWAGICC SQPPSIAVSL DATA SEQUENCE RKATYTYRSI TERGAFTISI PSRAYVRHAD YAGIYSGENE DKFASLGLTP DATA SEQUENCE VPGEHVDAPY VGEFPMAIEL KLIHQIEXXX HTQFIGEIMD VKVDESCLRD DATA SEQUENCE DGLPDINKVD PVIFAPVSRE YYAVGEFLAK AFSAGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 K N 2.885 123.278 120.400 -0.012 0.000 2.118 2 K HA 0.523 4.850 4.320 0.013 0.000 0.267 2 K C -0.957 175.635 176.600 -0.013 0.000 0.991 2 K CA -0.836 55.444 56.287 -0.013 0.000 0.916 2 K CB 1.720 34.211 32.500 -0.015 0.000 1.041 2 K HN 0.620 nan 8.250 nan 0.000 0.455 3 K N 0.826 121.219 120.400 -0.013 0.000 2.221 3 K HA 0.210 4.538 4.320 0.013 0.000 0.258 3 K C -0.812 175.778 176.600 -0.016 0.000 0.944 3 K CA -0.440 55.840 56.287 -0.013 0.000 0.823 3 K CB 1.445 33.939 32.500 -0.010 0.000 1.113 3 K HN 0.404 nan 8.250 nan 0.000 0.431 4 S N 3.861 119.551 115.700 -0.017 0.000 2.474 4 S HA 0.162 4.640 4.470 0.013 0.000 0.276 4 S C 0.562 175.150 174.600 -0.020 0.000 1.227 4 S CA -0.554 57.634 58.200 -0.020 0.000 1.050 4 S CB 0.641 63.830 63.200 -0.019 0.000 0.939 4 S HN 0.489 nan 8.310 nan 0.000 0.490 5 L N 3.402 124.611 121.223 -0.025 0.000 2.592 5 L HA 0.318 4.665 4.340 0.013 0.000 0.227 5 L C 1.412 178.267 176.870 -0.025 0.000 1.127 5 L CA 0.869 55.694 54.840 -0.024 0.000 0.884 5 L CB -1.283 40.758 42.059 -0.029 0.000 1.065 5 L HN 0.992 nan 8.230 nan 0.000 0.457 6 G N -0.320 108.464 108.800 -0.027 0.000 2.681 6 G HA2 -0.057 3.911 3.960 0.013 0.000 0.220 6 G HA3 -0.057 3.911 3.960 0.013 0.000 0.220 6 G C -0.074 174.807 174.900 -0.032 0.000 1.353 6 G CA -0.459 44.626 45.100 -0.025 0.000 0.872 6 G HN 0.506 nan 8.290 nan 0.000 0.557 7 A N 0.719 123.523 122.820 -0.027 0.000 2.666 7 A HA 0.690 5.018 4.320 0.013 0.000 0.312 7 A C 0.838 178.404 177.584 -0.029 0.000 1.471 7 A CA 0.367 52.385 52.037 -0.032 0.000 1.134 7 A CB -0.209 18.776 19.000 -0.025 0.000 1.129 7 A HN 0.713 nan 8.150 nan 0.000 0.539 8 R N 0.773 121.247 120.500 -0.042 0.000 2.807 8 R HA 0.493 4.840 4.340 0.013 0.000 0.276 8 R C -0.250 176.011 176.300 -0.065 0.000 0.979 8 R CA -0.561 55.518 56.100 -0.035 0.000 0.928 8 R CB 1.539 31.818 30.300 -0.035 0.000 1.191 8 R HN 0.533 nan 8.270 nan 0.000 0.471 9 T N 0.144 114.678 114.554 -0.034 0.000 4.219 9 T HA 0.249 4.607 4.350 0.013 0.000 0.263 9 T C -0.168 174.458 174.700 -0.123 0.000 1.217 9 T CA -0.363 61.677 62.100 -0.101 0.000 1.145 9 T CB -0.398 68.483 68.868 0.021 0.000 1.298 9 T HN 0.096 nan 8.240 nan 0.000 0.999 10 L N 2.631 123.734 121.223 -0.199 0.000 2.406 10 L HA 0.840 5.188 4.340 0.013 0.000 0.270 10 L C -0.681 175.949 176.870 -0.400 0.000 0.982 10 L CA -0.789 53.878 54.840 -0.288 0.000 0.843 10 L CB 1.020 42.938 42.059 -0.235 0.000 1.225 10 L HN 0.755 nan 8.230 nan 0.000 0.412 11 A N 3.510 126.012 122.820 -0.530 0.000 2.612 11 A HA 0.838 5.166 4.320 0.013 0.000 0.293 11 A C -2.203 175.043 177.584 -0.562 0.000 1.075 11 A CA -0.447 51.289 52.037 -0.502 0.000 0.680 11 A CB 1.216 20.051 19.000 -0.275 0.000 1.279 11 A HN 0.433 nan 8.150 nan 0.000 0.411 12 Y N 0.552 120.807 120.300 -0.075 0.000 2.534 12 Y HA 0.667 5.225 4.550 0.014 0.000 0.345 12 Y C -1.812 174.059 175.900 -0.049 0.000 1.031 12 Y CA -2.005 56.053 58.100 -0.070 0.000 1.022 12 Y CB 0.746 39.146 38.460 -0.100 0.000 1.292 12 Y HN 0.696 nan 8.280 nan 0.000 0.459 13 P HA 0.344 nan 4.420 nan 0.000 0.274 13 P C -0.698 176.678 177.300 0.127 0.000 1.246 13 P CA -0.404 62.787 63.100 0.151 0.000 0.795 13 P CB 1.144 32.902 31.700 0.097 0.000 1.006 14 T N -2.442 112.214 114.554 0.169 0.000 2.908 14 T HA 0.602 4.960 4.350 0.013 0.000 0.290 14 T C -2.735 172.056 174.700 0.150 0.000 1.034 14 T CA -1.954 60.252 62.100 0.177 0.000 1.010 14 T CB 1.902 70.964 68.868 0.323 0.000 1.068 14 T HN 0.274 nan 8.240 nan 0.000 0.481 15 P HA 0.451 nan 4.420 nan 0.000 0.279 15 P C -1.072 176.153 177.300 -0.126 0.000 1.276 15 P CA -0.803 62.157 63.100 -0.232 0.000 0.801 15 P CB 0.872 32.003 31.700 -0.948 0.000 1.127 16 L N 0.969 122.139 121.223 -0.089 0.000 2.457 16 L HA 0.437 4.785 4.340 0.013 0.000 0.252 16 L C -1.114 175.855 176.870 0.165 0.000 1.132 16 L CA -0.546 54.305 54.840 0.018 0.000 0.938 16 L CB -0.679 41.410 42.059 0.050 0.000 1.246 16 L HN 0.165 nan 8.230 nan 0.000 0.476 17 F N 3.770 123.783 119.950 0.105 0.000 2.410 17 F HA 0.376 4.910 4.527 0.011 0.000 0.348 17 F C 0.301 176.170 175.800 0.114 0.000 1.106 17 F CA -1.000 57.073 58.000 0.122 0.000 1.163 17 F CB 1.147 40.230 39.000 0.138 0.000 1.129 17 F HN 0.093 nan 8.300 nan 0.000 0.516 18 L N 5.094 126.518 121.223 0.336 0.000 2.255 18 L HA 0.314 4.661 4.340 0.013 0.000 0.289 18 L C -0.509 176.472 176.870 0.185 0.000 1.046 18 L CA -0.772 54.206 54.840 0.232 0.000 0.816 18 L CB 1.126 43.328 42.059 0.239 0.000 1.197 18 L HN 0.330 nan 8.230 nan 0.000 0.427 19 V N 3.061 123.069 119.914 0.157 0.000 2.408 19 V HA 0.368 4.496 4.120 0.013 0.000 0.267 19 V C 0.858 177.018 176.094 0.110 0.000 1.047 19 V CA -0.330 62.054 62.300 0.142 0.000 0.937 19 V CB 1.113 32.977 31.823 0.067 0.000 0.999 19 V HN 0.854 nan 8.190 nan 0.000 0.472 20 G N 3.515 112.392 108.800 0.129 0.000 2.379 20 G HA2 0.733 4.700 3.960 0.013 0.000 0.327 20 G HA3 0.733 4.700 3.960 0.013 0.000 0.327 20 G C -0.262 174.652 174.900 0.022 0.000 1.145 20 G CA -0.131 45.020 45.100 0.086 0.000 0.905 20 G HN 0.819 nan 8.290 nan 0.000 0.466 21 T N -1.479 113.045 114.554 -0.050 0.000 2.843 21 T HA 0.600 4.958 4.350 0.013 0.000 0.302 21 T C -1.526 173.051 174.700 -0.204 0.000 1.232 21 T CA -0.829 61.207 62.100 -0.107 0.000 1.009 21 T CB 1.554 70.400 68.868 -0.035 0.000 1.254 21 T HN 0.331 nan 8.240 nan 0.000 0.504 22 Y N 1.629 121.939 120.300 0.018 0.000 2.360 22 Y HA 0.502 5.059 4.550 0.012 0.000 0.337 22 Y C 0.671 176.564 175.900 -0.013 0.000 1.039 22 Y CA -1.048 57.057 58.100 0.007 0.000 1.109 22 Y CB 1.202 39.652 38.460 -0.017 0.000 1.201 22 Y HN 0.899 nan 8.280 nan 0.000 0.458 23 D N 1.816 122.329 120.400 0.188 0.000 2.447 23 D HA 0.069 4.717 4.640 0.013 0.000 0.265 23 D C 1.165 177.509 176.300 0.073 0.000 1.250 23 D CA -0.518 53.524 54.000 0.070 0.000 1.046 23 D CB 0.536 41.422 40.800 0.144 0.000 1.095 23 D HN 0.659 nan 8.370 nan 0.000 0.555 24 R N -0.782 119.744 120.500 0.043 0.000 2.193 24 R HA -0.080 4.268 4.340 0.013 0.000 0.229 24 R C -0.098 176.220 176.300 0.030 0.000 1.110 24 R CA 1.092 57.210 56.100 0.031 0.000 0.988 24 R CB -0.352 29.966 30.300 0.029 0.000 0.871 24 R HN 0.314 nan 8.270 nan 0.000 0.458 25 D N 0.532 120.965 120.400 0.055 0.000 2.388 25 D HA 0.115 4.763 4.640 0.013 0.000 0.221 25 D C -0.272 176.034 176.300 0.011 0.000 1.133 25 D CA 0.055 54.075 54.000 0.033 0.000 0.831 25 D CB 0.762 41.595 40.800 0.056 0.000 0.962 25 D HN 0.112 nan 8.370 nan 0.000 0.502 26 S N 0.248 115.951 115.700 0.005 0.000 3.490 26 S HA -0.221 4.257 4.470 0.013 0.000 0.301 26 S C 0.407 175.041 174.600 0.057 0.000 1.233 26 S CA 0.325 58.476 58.200 -0.082 0.000 0.914 26 S CB -1.148 61.910 63.200 -0.238 0.000 1.047 26 S HN 0.449 nan 8.310 nan 0.000 0.602 27 R N 2.023 122.614 120.500 0.152 0.000 2.347 27 R HA 0.298 4.646 4.340 0.013 0.000 0.304 27 R C -2.340 174.131 176.300 0.286 0.000 1.072 27 R CA -1.330 54.883 56.100 0.190 0.000 0.980 27 R CB 0.173 30.582 30.300 0.182 0.000 0.986 27 R HN 0.219 nan 8.270 nan 0.000 0.448 28 P HA 0.132 nan 4.420 nan 0.000 0.278 28 P C -1.090 176.396 177.300 0.310 0.000 1.238 28 P CA -0.382 62.799 63.100 0.135 0.000 0.794 28 P CB 1.117 32.676 31.700 -0.236 0.000 0.955 29 N N 1.346 120.239 118.700 0.323 0.000 2.416 29 N HA 0.634 5.382 4.740 0.013 0.000 0.276 29 N C -1.321 174.343 175.510 0.257 0.000 1.261 29 N CA -0.832 52.413 53.050 0.325 0.000 0.790 29 N CB 1.400 40.041 38.487 0.257 0.000 1.554 29 N HN 0.350 nan 8.380 nan 0.000 0.481 30 I N -1.176 119.448 120.570 0.090 0.000 2.722 30 I HA 0.637 4.814 4.170 0.013 0.000 0.295 30 I C -0.806 175.337 176.117 0.043 0.000 1.161 30 I CA -1.053 60.257 61.300 0.016 0.000 1.032 30 I CB 2.043 39.945 38.000 -0.163 0.000 1.244 30 I HN 0.542 nan 8.210 nan 0.000 0.421 31 M N 3.348 122.984 119.600 0.060 0.000 2.619 31 M HA 0.947 5.435 4.480 0.013 0.000 0.297 31 M C -1.009 175.326 176.300 0.058 0.000 1.229 31 M CA -0.638 54.695 55.300 0.054 0.000 0.860 31 M CB 2.190 34.822 32.600 0.052 0.000 1.741 31 M HN 0.677 nan 8.290 nan 0.000 0.462 32 A N 1.530 124.365 122.820 0.026 0.000 2.331 32 A HA 0.880 5.208 4.320 0.013 0.000 0.283 32 A C -0.437 177.134 177.584 -0.022 0.000 1.142 32 A CA -0.342 51.704 52.037 0.015 0.000 0.812 32 A CB 0.261 19.238 19.000 -0.039 0.000 1.074 32 A HN 1.212 nan 8.150 nan 0.000 0.497 33 A N 1.337 124.175 122.820 0.030 0.000 2.381 33 A HA 0.686 5.014 4.320 0.013 0.000 0.299 33 A C 0.346 177.932 177.584 0.004 0.000 1.049 33 A CA 0.147 52.198 52.037 0.023 0.000 0.715 33 A CB 1.164 20.247 19.000 0.139 0.000 1.222 33 A HN 1.928 nan 8.150 nan 0.000 0.428 34 A N 1.598 124.393 122.820 -0.042 0.000 2.259 34 A HA 0.269 4.597 4.320 0.013 0.000 0.213 34 A C 0.357 178.216 177.584 0.459 0.000 1.209 34 A CA -0.147 51.961 52.037 0.118 0.000 0.910 34 A CB 0.028 19.140 19.000 0.186 0.000 0.946 34 A HN 0.841 nan 8.150 nan 0.000 0.497 35 W N 1.297 122.615 121.300 0.030 0.000 1.864 35 W HA 0.549 5.216 4.660 0.011 0.000 0.425 35 W C 0.154 176.710 176.519 0.062 0.000 0.791 35 W CA -0.037 57.335 57.345 0.044 0.000 1.650 35 W CB 0.053 29.535 29.460 0.037 0.000 1.791 35 W HN 0.459 nan 8.180 nan 0.000 0.266 36 A N 1.363 124.347 122.820 0.273 0.000 2.608 36 A HA 0.927 5.255 4.320 0.013 0.000 0.292 36 A C -0.561 177.157 177.584 0.224 0.000 1.066 36 A CA -0.241 51.959 52.037 0.272 0.000 0.676 36 A CB 1.401 20.634 19.000 0.388 0.000 1.277 36 A HN 0.474 nan 8.150 nan 0.000 0.413 37 G N -0.600 108.396 108.800 0.326 0.000 2.328 37 G HA2 0.529 4.497 3.960 0.013 0.000 0.295 37 G HA3 0.529 4.497 3.960 0.013 0.000 0.295 37 G C -1.146 173.921 174.900 0.278 0.000 1.413 37 G CA -0.640 44.641 45.100 0.303 0.000 0.817 37 G HN 0.931 nan 8.290 nan 0.000 0.546 38 I N 0.735 121.443 120.570 0.231 0.000 2.648 38 I HA 0.117 4.295 4.170 0.013 0.000 0.284 38 I C 1.736 177.937 176.117 0.139 0.000 1.153 38 I CA -0.007 61.393 61.300 0.168 0.000 1.426 38 I CB 0.836 38.919 38.000 0.138 0.000 1.381 38 I HN 0.787 nan 8.210 nan 0.000 0.571 39 C N 3.182 122.559 119.300 0.128 0.000 2.964 39 C HA 0.426 4.894 4.460 0.013 0.000 0.358 39 C C 0.565 175.608 174.990 0.089 0.000 1.289 39 C CA -0.616 58.468 59.018 0.110 0.000 1.856 39 C CB -0.342 27.472 27.740 0.123 0.000 2.488 39 C HN 0.801 nan 8.230 nan 0.000 0.604 40 C N 0.596 119.947 119.300 0.085 0.000 3.086 40 C HA 0.671 5.139 4.460 0.013 0.000 0.311 40 C C 1.227 176.250 174.990 0.056 0.000 1.260 40 C CA 0.049 59.108 59.018 0.068 0.000 1.426 40 C CB 1.498 29.285 27.740 0.077 0.000 1.826 40 C HN 0.499 nan 8.230 nan 0.000 0.474 41 S N 0.899 116.625 115.700 0.043 0.000 2.503 41 S HA 0.111 4.589 4.470 0.013 0.000 0.215 41 S C -0.017 174.595 174.600 0.020 0.000 1.003 41 S CA 0.446 58.664 58.200 0.029 0.000 0.910 41 S CB -0.012 63.202 63.200 0.023 0.000 0.790 41 S HN 0.717 nan 8.310 nan 0.000 0.514 42 Q N 1.788 121.604 119.800 0.027 0.000 2.337 42 Q HA 0.358 4.706 4.340 0.013 0.000 0.260 42 Q C -2.921 173.101 176.000 0.037 0.000 0.982 42 Q CA -2.103 53.713 55.803 0.022 0.000 0.734 42 Q CB 1.527 30.275 28.738 0.017 0.000 1.272 42 Q HN 0.029 nan 8.270 nan 0.000 0.461 43 P HA 0.239 nan 4.420 nan 0.000 0.272 43 P C -2.562 174.747 177.300 0.016 0.000 1.223 43 P CA -1.428 61.679 63.100 0.011 0.000 0.784 43 P CB 0.016 31.713 31.700 -0.004 0.000 0.923 44 P HA 0.051 nan 4.420 nan 0.000 0.260 44 P C -0.532 176.771 177.300 0.005 0.000 1.172 44 P CA 1.080 64.182 63.100 0.003 0.000 0.760 44 P CB 0.145 31.834 31.700 -0.018 0.000 0.773 45 S N 2.610 118.331 115.700 0.035 0.000 2.556 45 S HA 0.603 5.081 4.470 0.013 0.000 0.271 45 S C -0.614 174.040 174.600 0.092 0.000 1.135 45 S CA -0.570 57.665 58.200 0.058 0.000 0.858 45 S CB 1.179 64.437 63.200 0.097 0.000 1.114 45 S HN 0.221 nan 8.310 nan 0.000 0.468 46 I N 1.658 122.300 120.570 0.119 0.000 2.509 46 I HA 0.656 4.833 4.170 0.013 0.000 0.293 46 I C -0.121 176.152 176.117 0.260 0.000 1.020 46 I CA -0.812 60.599 61.300 0.184 0.000 1.088 46 I CB 1.819 39.911 38.000 0.152 0.000 1.267 46 I HN 0.735 nan 8.210 nan 0.000 0.430 47 A N 6.129 129.103 122.820 0.257 0.000 2.305 47 A HA 0.801 5.129 4.320 0.013 0.000 0.322 47 A C -0.617 177.129 177.584 0.271 0.000 1.187 47 A CA -0.480 51.708 52.037 0.252 0.000 0.825 47 A CB 1.095 20.213 19.000 0.196 0.000 1.164 47 A HN 0.591 nan 8.150 nan 0.000 0.498 48 V N 0.205 120.262 119.914 0.238 0.000 2.623 48 V HA 0.677 4.805 4.120 0.013 0.000 0.304 48 V C -0.232 175.947 176.094 0.141 0.000 1.054 48 V CA -0.528 61.901 62.300 0.214 0.000 0.882 48 V CB 1.424 33.350 31.823 0.171 0.000 1.002 48 V HN 0.650 nan 8.190 nan 0.000 0.424 49 S N 6.479 122.265 115.700 0.144 0.000 2.409 49 S HA 0.661 5.139 4.470 0.013 0.000 0.308 49 S C -0.287 174.369 174.600 0.093 0.000 1.080 49 S CA -0.396 57.850 58.200 0.076 0.000 1.081 49 S CB -0.043 63.240 63.200 0.137 0.000 1.009 49 S HN 0.659 nan 8.310 nan 0.000 0.502 50 L N 3.804 125.073 121.223 0.077 0.000 2.333 50 L HA 0.520 4.867 4.340 0.013 0.000 0.280 50 L C 0.463 177.425 176.870 0.155 0.000 1.004 50 L CA -0.854 54.076 54.840 0.150 0.000 0.820 50 L CB 1.388 43.629 42.059 0.304 0.000 1.247 50 L HN 0.385 nan 8.230 nan 0.000 0.416 51 R N 1.689 122.231 120.500 0.071 0.000 2.594 51 R HA 0.112 4.460 4.340 0.013 0.000 0.272 51 R C 0.858 177.075 176.300 -0.138 0.000 1.074 51 R CA -0.308 55.775 56.100 -0.028 0.000 1.105 51 R CB 0.999 31.270 30.300 -0.048 0.000 1.008 51 R HN 0.513 nan 8.270 nan 0.000 0.472 52 K N 1.410 121.552 120.400 -0.431 0.000 2.209 52 K HA -0.169 4.158 4.320 0.013 0.000 0.204 52 K C 1.761 178.131 176.600 -0.384 0.000 1.048 52 K CA 1.556 57.323 56.287 -0.867 0.000 0.940 52 K CB -0.030 32.051 32.500 -0.700 0.000 0.729 52 K HN 0.625 nan 8.250 nan 0.000 0.451 53 A N 1.595 124.310 122.820 -0.175 0.000 2.119 53 A HA -0.064 4.263 4.320 0.013 0.000 0.217 53 A C 1.221 178.813 177.584 0.013 0.000 1.153 53 A CA 0.971 52.969 52.037 -0.065 0.000 0.692 53 A CB -0.698 18.274 19.000 -0.048 0.000 0.799 53 A HN 0.422 nan 8.150 nan 0.000 0.458 54 T N -4.251 110.326 114.554 0.039 0.000 2.918 54 T HA 0.206 4.564 4.350 0.013 0.000 0.302 54 T C 0.694 175.516 174.700 0.203 0.000 1.045 54 T CA -0.097 62.073 62.100 0.117 0.000 1.114 54 T CB 0.500 69.439 68.868 0.120 0.000 0.965 54 T HN 0.279 nan 8.240 nan 0.000 0.540 55 Y N 2.555 122.899 120.300 0.073 0.000 2.224 55 Y HA -0.067 4.492 4.550 0.014 0.000 0.289 55 Y C 2.674 178.637 175.900 0.105 0.000 1.146 55 Y CA 2.006 60.157 58.100 0.086 0.000 1.182 55 Y CB -0.963 37.538 38.460 0.069 0.000 0.983 55 Y HN 0.843 nan 8.280 nan 0.000 0.524 56 T N -0.201 114.431 114.554 0.129 0.000 2.759 56 T HA -0.296 4.062 4.350 0.013 0.000 0.269 56 T C 1.526 176.230 174.700 0.006 0.000 1.042 56 T CA 1.800 63.916 62.100 0.027 0.000 1.140 56 T CB -0.822 68.078 68.868 0.053 0.000 0.864 56 T HN 0.597 nan 8.240 nan 0.000 0.455 57 Y N 2.066 122.370 120.300 0.007 0.000 2.081 57 Y HA -0.279 4.277 4.550 0.009 0.000 0.280 57 Y C 2.775 178.686 175.900 0.019 0.000 1.163 57 Y CA 2.006 60.175 58.100 0.116 0.000 1.135 57 Y CB -0.163 38.400 38.460 0.171 0.000 0.970 57 Y HN -0.012 nan 8.280 nan 0.000 0.498 58 R N -0.207 120.416 120.500 0.204 0.000 2.083 58 R HA -0.173 4.174 4.340 0.013 0.000 0.237 58 R C 2.333 178.563 176.300 -0.117 0.000 1.137 58 R CA 2.016 58.148 56.100 0.052 0.000 0.951 58 R CB -0.535 29.736 30.300 -0.048 0.000 0.851 58 R HN 0.337 nan 8.270 nan 0.000 0.434 59 S N 0.598 116.168 115.700 -0.217 0.000 2.382 59 S HA -0.097 4.380 4.470 0.013 0.000 0.228 59 S C 1.886 176.380 174.600 -0.176 0.000 1.027 59 S CA 1.362 59.446 58.200 -0.193 0.000 0.991 59 S CB -0.166 62.922 63.200 -0.188 0.000 0.823 59 S HN 0.323 nan 8.310 nan 0.000 0.469 60 I N 1.792 122.190 120.570 -0.285 0.000 2.252 60 I HA -0.171 4.007 4.170 0.013 0.000 0.245 60 I C 2.851 178.754 176.117 -0.355 0.000 1.102 60 I CA 1.540 62.589 61.300 -0.418 0.000 1.385 60 I CB -0.888 36.543 38.000 -0.948 0.000 1.064 60 I HN 0.431 nan 8.210 nan 0.000 0.414 61 T N -1.829 112.543 114.554 -0.304 0.000 2.833 61 T HA -0.168 4.190 4.350 0.013 0.000 0.269 61 T C 1.576 176.234 174.700 -0.070 0.000 1.054 61 T CA 1.328 63.347 62.100 -0.135 0.000 1.135 61 T CB -0.308 68.531 68.868 -0.048 0.000 0.869 61 T HN 0.426 nan 8.240 nan 0.000 0.466 62 E N 0.582 120.739 120.200 -0.072 0.000 2.086 62 E HA 0.112 4.469 4.350 0.013 0.000 0.190 62 E C 2.560 179.141 176.600 -0.031 0.000 0.975 62 E CA 0.452 56.830 56.400 -0.038 0.000 0.813 62 E CB 0.103 29.780 29.700 -0.038 0.000 0.768 62 E HN 0.432 nan 8.360 nan 0.000 0.457 63 R N -0.682 119.794 120.500 -0.040 0.000 2.282 63 R HA 0.112 4.460 4.340 0.013 0.000 0.195 63 R C 0.862 177.152 176.300 -0.016 0.000 0.909 63 R CA 0.538 56.631 56.100 -0.012 0.000 1.039 63 R CB 0.867 31.180 30.300 0.021 0.000 1.015 63 R HN 0.216 nan 8.270 nan 0.000 0.513 64 G N 1.137 109.912 108.800 -0.042 0.000 2.198 64 G HA2 -0.269 3.698 3.960 0.013 0.000 0.260 64 G HA3 -0.269 3.698 3.960 0.013 0.000 0.260 64 G C -0.164 174.730 174.900 -0.010 0.000 1.025 64 G CA 0.394 45.477 45.100 -0.029 0.000 0.769 64 G HN 0.572 nan 8.290 nan 0.000 0.507 65 A N -1.019 121.810 122.820 0.016 0.000 2.589 65 A HA 1.037 5.364 4.320 0.013 0.000 0.296 65 A C -0.646 177.006 177.584 0.113 0.000 1.062 65 A CA -0.111 51.926 52.037 0.001 0.000 0.686 65 A CB 1.392 20.387 19.000 -0.008 0.000 1.282 65 A HN 1.822 nan 8.150 nan 0.000 0.404 66 F N -1.003 118.888 119.950 -0.098 0.000 2.713 66 F HA 0.843 5.376 4.527 0.011 0.000 0.311 66 F C -0.195 175.566 175.800 -0.066 0.000 1.141 66 F CA -0.257 57.683 58.000 -0.100 0.000 0.939 66 F CB 1.237 40.161 39.000 -0.126 0.000 1.325 66 F HN 0.799 nan 8.300 nan 0.000 0.453 67 T N -0.628 113.994 114.554 0.113 0.000 2.942 67 T HA 0.822 5.180 4.350 0.013 0.000 0.289 67 T C -0.966 173.820 174.700 0.142 0.000 1.044 67 T CA -0.764 61.355 62.100 0.031 0.000 1.023 67 T CB 1.997 70.906 68.868 0.068 0.000 1.123 67 T HN 0.741 nan 8.240 nan 0.000 0.512 68 I N 1.752 122.333 120.570 0.018 0.000 2.418 68 I HA 0.392 4.570 4.170 0.013 0.000 0.287 68 I C -0.293 175.821 176.117 -0.004 0.000 1.008 68 I CA -0.691 60.602 61.300 -0.012 0.000 1.104 68 I CB 2.112 39.963 38.000 -0.248 0.000 1.264 68 I HN 0.654 nan 8.210 nan 0.000 0.438 69 S N 6.836 122.604 115.700 0.114 0.000 2.472 69 S HA 0.608 5.086 4.470 0.013 0.000 0.303 69 S C -0.270 174.549 174.600 0.365 0.000 1.099 69 S CA -0.542 57.787 58.200 0.214 0.000 1.077 69 S CB 1.518 64.825 63.200 0.178 0.000 1.031 69 S HN 0.353 nan 8.310 nan 0.000 0.487 70 I N 5.240 126.000 120.570 0.317 0.000 2.330 70 I HA 0.308 4.486 4.170 0.013 0.000 0.289 70 I C -2.205 173.911 176.117 -0.002 0.000 1.001 70 I CA -2.439 58.991 61.300 0.217 0.000 1.193 70 I CB 1.623 39.725 38.000 0.170 0.000 1.345 70 I HN 0.302 nan 8.210 nan 0.000 0.461 71 P HA 0.119 nan 4.420 nan 0.000 0.275 71 P C -0.405 176.670 177.300 -0.376 0.000 1.228 71 P CA -0.271 62.244 63.100 -0.975 0.000 0.786 71 P CB 1.134 32.351 31.700 -0.804 0.000 0.927 72 S N 1.860 117.390 115.700 -0.283 0.000 2.669 72 S HA 0.255 4.733 4.470 0.013 0.000 0.270 72 S C 1.472 176.014 174.600 -0.096 0.000 1.225 72 S CA -0.697 57.450 58.200 -0.088 0.000 0.991 72 S CB 0.986 64.191 63.200 0.007 0.000 0.987 72 S HN 0.563 nan 8.310 nan 0.000 0.552 73 R N 0.083 120.543 120.500 -0.067 0.000 2.152 73 R HA -0.036 4.311 4.340 0.013 0.000 0.232 73 R C 1.914 178.144 176.300 -0.118 0.000 1.117 73 R CA 1.351 57.405 56.100 -0.077 0.000 0.981 73 R CB -1.109 29.164 30.300 -0.044 0.000 0.870 73 R HN 0.682 nan 8.270 nan 0.000 0.451 74 A N 0.507 123.218 122.820 -0.183 0.000 2.070 74 A HA -0.118 4.209 4.320 0.013 0.000 0.220 74 A C 0.700 177.976 177.584 -0.513 0.000 1.159 74 A CA 0.786 52.605 52.037 -0.362 0.000 0.656 74 A CB -0.415 18.277 19.000 -0.514 0.000 0.800 74 A HN 0.541 nan 8.150 nan 0.000 0.453 75 Y N -2.021 118.194 120.300 -0.142 0.000 2.636 75 Y HA 0.251 4.809 4.550 0.013 0.000 0.260 75 Y C 1.759 177.638 175.900 -0.036 0.000 1.177 75 Y CA -0.254 57.755 58.100 -0.152 0.000 1.209 75 Y CB -0.032 38.175 38.460 -0.422 0.000 1.166 75 Y HN 0.087 nan 8.280 nan 0.000 0.531 76 V N 0.637 120.553 119.914 0.002 0.000 2.407 76 V HA -0.282 3.846 4.120 0.013 0.000 0.248 76 V C 2.176 178.258 176.094 -0.019 0.000 1.055 76 V CA 2.065 64.293 62.300 -0.119 0.000 1.049 76 V CB -0.025 31.703 31.823 -0.158 0.000 0.662 76 V HN 0.419 nan 8.190 nan 0.000 0.455 77 R N -1.188 119.375 120.500 0.106 0.000 2.092 77 R HA -0.127 4.221 4.340 0.013 0.000 0.231 77 R C 2.133 178.505 176.300 0.119 0.000 1.119 77 R CA 1.731 57.881 56.100 0.084 0.000 0.970 77 R CB -0.510 29.789 30.300 -0.001 0.000 0.864 77 R HN 0.655 nan 8.270 nan 0.000 0.440 78 H N 0.527 119.672 119.070 0.125 0.000 2.321 78 H HA -0.009 4.555 4.556 0.013 0.000 0.300 78 H C 2.087 177.526 175.328 0.186 0.000 1.087 78 H CA 1.505 57.653 56.048 0.166 0.000 1.319 78 H CB -0.389 29.530 29.762 0.261 0.000 1.379 78 H HN 0.270 nan 8.280 nan 0.000 0.501 79 A N 0.674 123.661 122.820 0.279 0.000 1.902 79 A HA -0.242 4.085 4.320 0.013 0.000 0.217 79 A C 2.059 179.704 177.584 0.103 0.000 1.181 79 A CA 2.016 54.146 52.037 0.155 0.000 0.623 79 A CB -0.664 18.337 19.000 0.002 0.000 0.818 79 A HN 0.456 nan 8.150 nan 0.000 0.443 80 D N -1.983 118.467 120.400 0.083 0.000 2.117 80 D HA -0.212 4.435 4.640 0.013 0.000 0.197 80 D C 1.716 178.096 176.300 0.134 0.000 0.987 80 D CA 1.577 55.662 54.000 0.141 0.000 0.829 80 D CB -0.304 40.634 40.800 0.230 0.000 0.961 80 D HN 0.544 nan 8.370 nan 0.000 0.460 81 Y N 0.673 121.018 120.300 0.076 0.000 2.114 81 Y HA -0.272 4.286 4.550 0.013 0.000 0.282 81 Y C 2.180 178.146 175.900 0.110 0.000 1.165 81 Y CA 2.174 60.354 58.100 0.133 0.000 1.148 81 Y CB -0.438 38.112 38.460 0.150 0.000 0.972 81 Y HN 0.040 nan 8.280 nan 0.000 0.504 82 A N -0.363 122.638 122.820 0.302 0.000 2.070 82 A HA -0.076 4.251 4.320 0.013 0.000 0.220 82 A C 2.236 179.842 177.584 0.038 0.000 1.159 82 A CA 1.500 53.642 52.037 0.174 0.000 0.656 82 A CB -1.396 17.682 19.000 0.129 0.000 0.800 82 A HN 0.593 nan 8.150 nan 0.000 0.453 83 G N -1.234 107.558 108.800 -0.014 0.000 3.042 83 G HA2 0.256 4.224 3.960 0.013 0.000 0.212 83 G HA3 0.256 4.224 3.960 0.013 0.000 0.212 83 G C 1.179 175.963 174.900 -0.193 0.000 1.166 83 G CA 0.561 45.604 45.100 -0.095 0.000 0.767 83 G HN 0.468 nan 8.290 nan 0.000 0.546 84 I N -1.427 118.949 120.570 -0.323 0.000 3.300 84 I HA 0.262 4.439 4.170 0.013 0.000 0.279 84 I C 0.033 175.729 176.117 -0.701 0.000 1.172 84 I CA -0.048 60.888 61.300 -0.606 0.000 1.431 84 I CB 0.347 37.788 38.000 -0.932 0.000 1.240 84 I HN -0.070 nan 8.210 nan 0.000 0.453 85 Y N 0.355 120.493 120.300 -0.270 0.000 2.457 85 Y HA 0.453 5.011 4.550 0.013 0.000 0.333 85 Y C 0.501 176.326 175.900 -0.124 0.000 1.119 85 Y CA -0.968 56.982 58.100 -0.250 0.000 1.143 85 Y CB 1.314 39.505 38.460 -0.449 0.000 1.230 85 Y HN -0.219 nan 8.280 nan 0.000 0.469 86 S N 0.078 115.824 115.700 0.077 0.000 2.578 86 S HA 0.479 4.957 4.470 0.013 0.000 0.283 86 S C 1.015 175.634 174.600 0.033 0.000 1.195 86 S CA -0.189 58.039 58.200 0.047 0.000 1.050 86 S CB 0.747 63.956 63.200 0.015 0.000 1.012 86 S HN 0.959 nan 8.310 nan 0.000 0.511 87 G N 1.916 110.743 108.800 0.044 0.000 2.985 87 G HA2 0.038 4.006 3.960 0.013 0.000 0.209 87 G HA3 0.038 4.006 3.960 0.013 0.000 0.209 87 G C 0.960 175.664 174.900 -0.327 0.000 1.165 87 G CA 0.077 45.181 45.100 0.008 0.000 0.776 87 G HN 0.853 nan 8.290 nan 0.000 0.541 88 E N 0.843 120.689 120.200 -0.590 0.000 2.097 88 E HA -0.139 4.218 4.350 0.013 0.000 0.196 88 E C 0.840 177.082 176.600 -0.596 0.000 1.000 88 E CA 0.914 56.609 56.400 -1.175 0.000 0.804 88 E CB 0.032 29.375 29.700 -0.595 0.000 0.740 88 E HN 0.323 nan 8.360 nan 0.000 0.454 89 N N 0.287 118.820 118.700 -0.278 0.000 2.451 89 N HA 0.101 4.849 4.740 0.013 0.000 0.271 89 N C -1.315 174.151 175.510 -0.073 0.000 1.410 89 N CA 0.038 53.002 53.050 -0.143 0.000 0.884 89 N CB 1.322 39.750 38.487 -0.098 0.000 1.332 89 N HN 0.180 nan 8.380 nan 0.000 0.498 90 E N 0.737 120.904 120.200 -0.055 0.000 2.335 90 E HA 0.093 4.451 4.350 0.013 0.000 0.280 90 E C -1.965 174.668 176.600 0.056 0.000 0.918 90 E CA -0.524 55.881 56.400 0.008 0.000 0.765 90 E CB 1.758 31.473 29.700 0.025 0.000 1.218 90 E HN -0.146 nan 8.360 nan 0.000 0.425 91 D N 4.032 124.479 120.400 0.079 0.000 2.411 91 D HA 0.134 4.781 4.640 0.013 0.000 0.225 91 D C 0.373 176.757 176.300 0.141 0.000 1.156 91 D CA -0.003 54.078 54.000 0.135 0.000 0.874 91 D CB 1.027 41.900 40.800 0.121 0.000 1.034 91 D HN 0.431 nan 8.370 nan 0.000 0.502 92 K N 2.524 123.017 120.400 0.156 0.000 2.211 92 K HA -0.079 4.249 4.320 0.013 0.000 0.203 92 K C 1.564 178.153 176.600 -0.018 0.000 1.050 92 K CA 0.798 57.141 56.287 0.092 0.000 0.945 92 K CB 0.130 32.683 32.500 0.088 0.000 0.732 92 K HN 0.378 nan 8.250 nan 0.000 0.451 93 F N 1.293 121.253 119.950 0.017 0.000 2.134 93 F HA -0.199 4.336 4.527 0.012 0.000 0.299 93 F C 2.562 178.349 175.800 -0.021 0.000 1.097 93 F CA 1.244 59.233 58.000 -0.019 0.000 1.264 93 F CB -0.453 38.527 39.000 -0.034 0.000 1.001 93 F HN 0.026 nan 8.300 nan 0.000 0.479 94 A N -0.567 122.356 122.820 0.171 0.000 1.877 94 A HA -0.171 4.157 4.320 0.013 0.000 0.216 94 A C 2.359 179.954 177.584 0.020 0.000 1.186 94 A CA 2.066 54.152 52.037 0.081 0.000 0.620 94 A CB -1.113 17.925 19.000 0.064 0.000 0.822 94 A HN 0.307 nan 8.150 nan 0.000 0.443 95 S N -0.264 115.427 115.700 -0.015 0.000 2.382 95 S HA -0.056 4.422 4.470 0.013 0.000 0.228 95 S C 1.618 176.098 174.600 -0.200 0.000 1.027 95 S CA 1.455 59.590 58.200 -0.109 0.000 0.991 95 S CB -0.330 62.786 63.200 -0.139 0.000 0.823 95 S HN 0.491 nan 8.310 nan 0.000 0.469 96 L N 0.437 121.550 121.223 -0.182 0.000 2.567 96 L HA 0.230 4.578 4.340 0.013 0.000 0.225 96 L C 1.486 178.381 176.870 0.043 0.000 1.119 96 L CA 0.264 55.024 54.840 -0.134 0.000 0.871 96 L CB -0.455 41.541 42.059 -0.105 0.000 1.036 96 L HN 0.475 nan 8.230 nan 0.000 0.459 97 G N 1.240 110.063 108.800 0.038 0.000 2.246 97 G HA2 -0.268 3.700 3.960 0.013 0.000 0.273 97 G HA3 -0.268 3.700 3.960 0.013 0.000 0.273 97 G C -0.053 174.909 174.900 0.103 0.000 1.055 97 G CA 0.151 45.297 45.100 0.077 0.000 0.851 97 G HN 0.237 nan 8.290 nan 0.000 0.500 98 L N -0.755 120.532 121.223 0.107 0.000 2.313 98 L HA 0.719 5.067 4.340 0.013 0.000 0.268 98 L C 0.477 177.481 176.870 0.223 0.000 1.010 98 L CA -0.987 53.913 54.840 0.098 0.000 0.814 98 L CB 1.999 44.032 42.059 -0.043 0.000 1.304 98 L HN 0.087 nan 8.230 nan 0.000 0.441 99 T N 2.238 116.870 114.554 0.131 0.000 2.756 99 T HA 0.343 4.701 4.350 0.013 0.000 0.290 99 T C -2.573 172.030 174.700 -0.162 0.000 0.985 99 T CA -1.133 60.961 62.100 -0.010 0.000 0.955 99 T CB 1.310 70.136 68.868 -0.070 0.000 0.930 99 T HN 0.295 nan 8.240 nan 0.000 0.451 100 P HA 0.294 nan 4.420 nan 0.000 0.283 100 P C -0.590 176.384 177.300 -0.543 0.000 1.412 100 P CA -0.402 62.106 63.100 -0.988 0.000 0.912 100 P CB 0.415 31.205 31.700 -1.516 0.000 1.132 101 V N 7.128 126.694 119.914 -0.581 0.000 2.432 101 V HA 0.217 4.344 4.120 0.013 0.000 0.271 101 V C -1.917 173.863 176.094 -0.523 0.000 1.046 101 V CA -2.013 59.924 62.300 -0.606 0.000 0.945 101 V CB 0.863 32.112 31.823 -0.957 0.000 0.992 101 V HN 0.400 nan 8.190 nan 0.000 0.471 102 P HA 0.130 nan 4.420 nan 0.000 0.268 102 P C 0.459 177.756 177.300 -0.005 0.000 1.204 102 P CA 0.239 63.318 63.100 -0.034 0.000 0.768 102 P CB 0.457 32.168 31.700 0.018 0.000 0.842 103 G N 2.554 111.415 108.800 0.102 0.000 2.484 103 G HA2 -0.077 3.890 3.960 0.013 0.000 0.235 103 G HA3 -0.077 3.890 3.960 0.013 0.000 0.235 103 G C 0.601 175.546 174.900 0.075 0.000 1.282 103 G CA -0.243 44.965 45.100 0.179 0.000 0.857 103 G HN 0.511 nan 8.290 nan 0.000 0.571 104 E N 0.246 120.467 120.200 0.035 0.000 2.230 104 E HA -0.023 4.335 4.350 0.013 0.000 0.192 104 E C 1.205 177.577 176.600 -0.380 0.000 0.987 104 E CA 0.555 56.836 56.400 -0.199 0.000 0.841 104 E CB 0.209 29.738 29.700 -0.286 0.000 0.783 104 E HN 0.681 nan 8.360 nan 0.000 0.481 105 H N -1.054 118.019 119.070 0.006 0.000 3.017 105 H HA 0.166 4.729 4.556 0.013 0.000 0.255 105 H C 0.631 175.945 175.328 -0.023 0.000 0.990 105 H CA 0.431 56.469 56.048 -0.017 0.000 1.205 105 H CB 1.347 31.086 29.762 -0.038 0.000 1.460 105 H HN -0.003 nan 8.280 nan 0.000 0.478 106 V N -0.918 119.046 119.914 0.083 0.000 3.078 106 V HA 0.352 4.480 4.120 0.013 0.000 0.311 106 V C -0.598 175.531 176.094 0.058 0.000 1.138 106 V CA -1.102 61.220 62.300 0.037 0.000 1.007 106 V CB 3.030 34.842 31.823 -0.019 0.000 1.045 106 V HN -0.130 nan 8.190 nan 0.000 0.432 107 D N 2.275 122.712 120.400 0.062 0.000 2.688 107 D HA 0.664 5.312 4.640 0.013 0.000 0.228 107 D C -0.009 176.417 176.300 0.210 0.000 1.116 107 D CA 1.007 55.089 54.000 0.136 0.000 1.023 107 D CB -0.253 40.602 40.800 0.091 0.000 1.100 107 D HN 1.233 nan 8.370 nan 0.000 0.487 108 A N 2.329 125.234 122.820 0.143 0.000 2.605 108 A HA 0.614 4.942 4.320 0.013 0.000 0.294 108 A C -2.996 174.400 177.584 -0.314 0.000 1.062 108 A CA -1.212 50.715 52.037 -0.183 0.000 0.682 108 A CB 1.806 20.755 19.000 -0.085 0.000 1.278 108 A HN 0.162 nan 8.150 nan 0.000 0.410 109 P HA 0.583 nan 4.420 nan 0.000 0.284 109 P C -1.407 175.808 177.300 -0.140 0.000 1.258 109 P CA -0.083 62.741 63.100 -0.459 0.000 0.824 109 P CB 0.825 32.103 31.700 -0.704 0.000 1.038 110 Y N -1.023 119.201 120.300 -0.127 0.000 2.659 110 Y HA 0.674 5.231 4.550 0.012 0.000 0.333 110 Y C -0.670 175.199 175.900 -0.050 0.000 1.064 110 Y CA -1.671 56.392 58.100 -0.063 0.000 1.141 110 Y CB 0.287 38.712 38.460 -0.058 0.000 1.316 110 Y HN -0.008 nan 8.280 nan 0.000 0.509 111 V N 2.428 122.389 119.914 0.079 0.000 2.368 111 V HA 0.253 4.381 4.120 0.013 0.000 0.266 111 V C 1.111 177.129 176.094 -0.126 0.000 1.045 111 V CA 0.433 62.618 62.300 -0.193 0.000 0.899 111 V CB 0.344 31.594 31.823 -0.954 0.000 1.006 111 V HN 1.170 nan 8.190 nan 0.000 0.470 112 G N 3.519 112.237 108.800 -0.137 0.000 2.432 112 G HA2 -0.158 3.810 3.960 0.013 0.000 0.219 112 G HA3 -0.158 3.810 3.960 0.013 0.000 0.219 112 G C 1.159 176.058 174.900 -0.002 0.000 1.135 112 G CA 0.414 45.491 45.100 -0.038 0.000 0.767 112 G HN 0.708 nan 8.290 nan 0.000 0.550 113 E N -0.349 119.783 120.200 -0.114 0.000 2.347 113 E HA 0.107 4.464 4.350 0.013 0.000 0.196 113 E C 0.319 176.940 176.600 0.036 0.000 1.008 113 E CA -0.047 56.300 56.400 -0.088 0.000 0.852 113 E CB -0.058 29.466 29.700 -0.293 0.000 0.783 113 E HN 0.302 nan 8.360 nan 0.000 0.505 114 F N 0.820 120.645 119.950 -0.210 0.000 2.410 114 F HA 0.156 4.691 4.527 0.012 0.000 0.334 114 F C -1.067 174.723 175.800 -0.016 0.000 1.134 114 F CA -2.827 55.092 58.000 -0.136 0.000 1.227 114 F CB 0.027 38.968 39.000 -0.098 0.000 1.194 114 F HN -0.097 nan 8.300 nan 0.000 0.571 115 P HA -0.049 nan 4.420 nan 0.000 0.225 115 P C 0.015 177.365 177.300 0.084 0.000 1.156 115 P CA 1.094 64.261 63.100 0.113 0.000 0.787 115 P CB 0.908 32.656 31.700 0.080 0.000 0.802 116 M N -0.417 119.240 119.600 0.094 0.000 2.378 116 M HA 0.638 5.126 4.480 0.013 0.000 0.289 116 M C -2.168 174.137 176.300 0.008 0.000 1.136 116 M CA -0.724 54.594 55.300 0.030 0.000 0.917 116 M CB 2.773 35.394 32.600 0.036 0.000 1.669 116 M HN -0.189 nan 8.290 nan 0.000 0.461 117 A N 5.096 127.841 122.820 -0.126 0.000 2.486 117 A HA 0.870 5.198 4.320 0.013 0.000 0.300 117 A C -1.684 175.745 177.584 -0.258 0.000 1.048 117 A CA -0.661 51.239 52.037 -0.229 0.000 0.696 117 A CB 1.437 20.096 19.000 -0.568 0.000 1.278 117 A HN 0.849 nan 8.150 nan 0.000 0.405 118 I N 1.367 121.810 120.570 -0.212 0.000 2.465 118 I HA 0.339 4.516 4.170 0.013 0.000 0.291 118 I C -0.342 175.656 176.117 -0.198 0.000 1.014 118 I CA -0.324 60.855 61.300 -0.201 0.000 1.093 118 I CB 2.151 40.031 38.000 -0.200 0.000 1.267 118 I HN 0.666 nan 8.210 nan 0.000 0.431 119 E N 6.706 126.793 120.200 -0.189 0.000 2.156 119 E HA 0.590 4.948 4.350 0.013 0.000 0.279 119 E C -1.347 175.104 176.600 -0.250 0.000 0.965 119 E CA -0.705 55.595 56.400 -0.166 0.000 0.789 119 E CB 2.099 31.765 29.700 -0.056 0.000 1.098 119 E HN 0.313 nan 8.360 nan 0.000 0.397 120 L N 2.732 123.719 121.223 -0.392 0.000 2.381 120 L HA 0.414 4.762 4.340 0.013 0.000 0.268 120 L C -0.252 176.329 176.870 -0.481 0.000 0.997 120 L CA -0.650 53.861 54.840 -0.549 0.000 0.818 120 L CB 1.728 43.165 42.059 -1.036 0.000 1.310 120 L HN 0.307 nan 8.230 nan 0.000 0.416 121 K N 2.384 122.599 120.400 -0.309 0.000 2.213 121 K HA 0.480 4.807 4.320 0.013 0.000 0.270 121 K C -0.844 175.672 176.600 -0.141 0.000 1.002 121 K CA -0.867 55.309 56.287 -0.185 0.000 0.868 121 K CB 1.270 33.701 32.500 -0.114 0.000 1.093 121 K HN 0.502 nan 8.250 nan 0.000 0.454 122 L N 6.858 128.051 121.223 -0.050 0.000 2.462 122 L HA 0.095 4.443 4.340 0.013 0.000 0.272 122 L C 0.523 177.384 176.870 -0.014 0.000 1.166 122 L CA 0.737 55.610 54.840 0.055 0.000 0.880 122 L CB 0.366 42.467 42.059 0.070 0.000 1.142 122 L HN 0.806 nan 8.230 nan 0.000 0.473 123 I N 0.479 121.024 120.570 -0.042 0.000 4.312 123 I HA 0.356 4.534 4.170 0.013 0.000 0.324 123 I C -0.111 175.759 176.117 -0.411 0.000 1.298 123 I CA -0.202 60.951 61.300 -0.246 0.000 1.231 123 I CB 0.165 37.967 38.000 -0.329 0.000 1.152 123 I HN 0.445 nan 8.210 nan 0.000 0.421 124 H N 1.862 121.007 119.070 0.125 0.000 2.996 124 H HA 0.471 5.035 4.556 0.013 0.000 0.368 124 H C -1.562 173.861 175.328 0.157 0.000 1.185 124 H CA -0.539 55.579 56.048 0.117 0.000 1.160 124 H CB 2.161 31.981 29.762 0.097 0.000 1.820 124 H HN 0.135 nan 8.280 nan 0.000 0.547 125 Q N 2.942 122.892 119.800 0.250 0.000 2.363 125 Q HA 0.433 4.781 4.340 0.013 0.000 0.265 125 Q C -1.236 174.808 176.000 0.074 0.000 1.032 125 Q CA -0.543 55.350 55.803 0.150 0.000 0.746 125 Q CB 0.800 29.636 28.738 0.163 0.000 1.237 125 Q HN 0.536 nan 8.270 nan 0.000 0.475 126 I N 3.335 123.921 120.570 0.027 0.000 2.336 126 I HA 0.408 4.585 4.170 0.013 0.000 0.292 126 I C -0.048 176.082 176.117 0.020 0.000 0.991 126 I CA -0.176 61.152 61.300 0.046 0.000 1.227 126 I CB 1.469 39.521 38.000 0.087 0.000 1.366 126 I HN 0.654 nan 8.210 nan 0.000 0.466 132 T N 5.532 119.879 114.554 -0.345 0.000 2.879 132 T HA 0.437 4.795 4.350 0.013 0.000 0.290 132 T C -1.015 173.462 174.700 -0.372 0.000 0.993 132 T CA -0.724 61.212 62.100 -0.272 0.000 0.975 132 T CB 1.626 70.414 68.868 -0.135 0.000 0.981 132 T HN 0.573 nan 8.240 nan 0.000 0.439 133 Q N 1.745 121.343 119.800 -0.336 0.000 2.309 133 Q HA 0.483 4.830 4.340 0.013 0.000 0.273 133 Q C -1.442 174.425 176.000 -0.223 0.000 1.040 133 Q CA -0.679 54.980 55.803 -0.240 0.000 0.834 133 Q CB 2.453 31.133 28.738 -0.096 0.000 1.345 133 Q HN 0.591 nan 8.270 nan 0.000 0.414 134 F N 2.139 122.086 119.950 -0.004 0.000 2.408 134 F HA 0.447 4.982 4.527 0.014 0.000 0.344 134 F C 0.065 175.943 175.800 0.130 0.000 1.112 134 F CA -0.932 57.076 58.000 0.013 0.000 1.096 134 F CB 0.964 39.880 39.000 -0.140 0.000 1.129 134 F HN 0.262 nan 8.300 nan 0.000 0.486 135 I N 3.066 123.870 120.570 0.390 0.000 2.330 135 I HA 0.340 4.518 4.170 0.013 0.000 0.289 135 I C 0.359 176.675 176.117 0.332 0.000 1.001 135 I CA -0.493 61.016 61.300 0.347 0.000 1.193 135 I CB 0.834 39.049 38.000 0.358 0.000 1.345 135 I HN 0.600 nan 8.210 nan 0.000 0.461 136 G N 4.776 113.780 108.800 0.340 0.000 2.379 136 G HA2 0.402 4.369 3.960 0.013 0.000 0.327 136 G HA3 0.402 4.369 3.960 0.013 0.000 0.327 136 G C -0.463 174.425 174.900 -0.020 0.000 1.145 136 G CA -0.454 44.698 45.100 0.088 0.000 0.905 136 G HN 0.654 nan 8.290 nan 0.000 0.466 137 E N 2.382 122.531 120.200 -0.085 0.000 2.259 137 E HA 0.187 4.545 4.350 0.013 0.000 0.281 137 E C 0.022 176.535 176.600 -0.144 0.000 1.037 137 E CA -0.509 55.840 56.400 -0.084 0.000 0.854 137 E CB 0.622 30.273 29.700 -0.082 0.000 1.051 137 E HN 0.343 nan 8.360 nan 0.000 0.409 138 I N 6.115 126.613 120.570 -0.119 0.000 2.505 138 I HA -0.067 4.110 4.170 0.013 0.000 0.287 138 I C 1.076 177.103 176.117 -0.151 0.000 1.104 138 I CA -0.263 60.949 61.300 -0.146 0.000 1.387 138 I CB 0.631 38.566 38.000 -0.109 0.000 1.404 138 I HN 0.648 nan 8.210 nan 0.000 0.528 139 M N 3.182 122.670 119.600 -0.186 0.000 2.534 139 M HA 0.218 4.706 4.480 0.013 0.000 0.263 139 M C 0.136 176.240 176.300 -0.327 0.000 1.152 139 M CA 0.752 55.917 55.300 -0.224 0.000 1.145 139 M CB -0.921 31.567 32.600 -0.186 0.000 1.333 139 M HN 0.498 nan 8.290 nan 0.000 0.477 140 D N -0.905 119.335 120.400 -0.267 0.000 2.706 140 D HA 0.416 5.063 4.640 0.013 0.000 0.225 140 D C -1.668 174.529 176.300 -0.172 0.000 1.241 140 D CA -0.166 53.683 54.000 -0.251 0.000 0.784 140 D CB 2.309 42.932 40.800 -0.294 0.000 1.521 140 D HN -0.210 nan 8.370 nan 0.000 0.461 141 V N 3.305 123.136 119.914 -0.139 0.000 2.409 141 V HA 0.500 4.628 4.120 0.013 0.000 0.291 141 V C -0.158 175.871 176.094 -0.109 0.000 1.020 141 V CA -0.679 61.547 62.300 -0.123 0.000 0.848 141 V CB 1.646 33.416 31.823 -0.089 0.000 0.990 141 V HN 0.371 nan 8.190 nan 0.000 0.430 142 K N 3.598 123.911 120.400 -0.144 0.000 2.244 142 K HA 0.825 5.153 4.320 0.013 0.000 0.260 142 K C -1.381 175.163 176.600 -0.093 0.000 0.951 142 K CA -0.631 55.579 56.287 -0.128 0.000 0.826 142 K CB 2.461 34.833 32.500 -0.215 0.000 1.108 142 K HN 0.448 nan 8.250 nan 0.000 0.433 143 V N 2.182 122.071 119.914 -0.043 0.000 2.709 143 V HA 0.113 4.240 4.120 0.013 0.000 0.308 143 V C -0.678 175.421 176.094 0.009 0.000 1.062 143 V CA -1.159 61.135 62.300 -0.010 0.000 0.901 143 V CB 2.094 33.916 31.823 -0.002 0.000 1.003 143 V HN 0.719 nan 8.190 nan 0.000 0.425 144 D N 2.701 123.118 120.400 0.028 0.000 2.533 144 D HA 0.018 4.666 4.640 0.013 0.000 0.236 144 D C 1.274 177.592 176.300 0.029 0.000 1.137 144 D CA 0.435 54.458 54.000 0.038 0.000 0.867 144 D CB 1.024 41.855 40.800 0.053 0.000 1.170 144 D HN 0.658 nan 8.370 nan 0.000 0.474 145 E N 0.689 120.906 120.200 0.027 0.000 2.160 145 E HA -0.198 4.159 4.350 0.013 0.000 0.195 145 E C 1.803 178.416 176.600 0.022 0.000 0.991 145 E CA 1.285 57.698 56.400 0.022 0.000 0.810 145 E CB -0.016 29.697 29.700 0.020 0.000 0.742 145 E HN 0.471 nan 8.360 nan 0.000 0.466 146 S N -0.070 115.646 115.700 0.027 0.000 2.469 146 S HA -0.108 4.369 4.470 0.013 0.000 0.238 146 S C 1.820 176.435 174.600 0.025 0.000 0.998 146 S CA 0.696 58.911 58.200 0.026 0.000 0.957 146 S CB -0.208 63.011 63.200 0.031 0.000 0.764 146 S HN 0.278 nan 8.310 nan 0.000 0.514 147 C N 1.266 120.582 119.300 0.027 0.000 2.906 147 C HA 0.528 4.995 4.460 0.013 0.000 0.274 147 C C 0.620 175.624 174.990 0.022 0.000 1.257 147 C CA -0.862 58.173 59.018 0.028 0.000 1.695 147 C CB -1.527 26.233 27.740 0.034 0.000 1.958 147 C HN 0.530 nan 8.230 nan 0.000 0.619 148 L N 1.204 122.438 121.223 0.018 0.000 2.343 148 L HA 0.443 4.790 4.340 0.013 0.000 0.275 148 L C 0.409 177.285 176.870 0.009 0.000 1.056 148 L CA -0.394 54.454 54.840 0.013 0.000 0.804 148 L CB 0.785 42.851 42.059 0.011 0.000 1.203 148 L HN 0.216 nan 8.230 nan 0.000 0.440 149 R N 0.552 121.056 120.500 0.007 0.000 2.580 149 R HA 0.114 4.461 4.340 0.013 0.000 0.267 149 R C 0.174 176.473 176.300 -0.000 0.000 1.125 149 R CA -0.892 55.208 56.100 0.000 0.000 1.188 149 R CB 0.510 30.808 30.300 -0.004 0.000 1.155 149 R HN 0.510 nan 8.270 nan 0.000 0.586 150 D N 1.007 121.405 120.400 -0.004 0.000 2.218 150 D HA -0.153 4.495 4.640 0.013 0.000 0.204 150 D C 1.041 177.340 176.300 -0.002 0.000 0.976 150 D CA 1.359 55.357 54.000 -0.003 0.000 0.853 150 D CB -0.223 40.573 40.800 -0.005 0.000 0.939 150 D HN 0.565 nan 8.370 nan 0.000 0.481 151 D N -0.917 119.482 120.400 -0.002 0.000 2.349 151 D HA 0.070 4.718 4.640 0.013 0.000 0.224 151 D C 1.533 177.834 176.300 0.002 0.000 1.029 151 D CA 0.791 54.791 54.000 -0.000 0.000 0.879 151 D CB -0.203 40.597 40.800 0.001 0.000 0.906 151 D HN 0.223 nan 8.370 nan 0.000 0.528 152 G N -0.101 108.701 108.800 0.002 0.000 2.176 152 G HA2 -0.248 3.720 3.960 0.013 0.000 0.253 152 G HA3 -0.248 3.720 3.960 0.013 0.000 0.253 152 G C 0.081 174.984 174.900 0.005 0.000 0.979 152 G CA 0.306 45.407 45.100 0.003 0.000 0.641 152 G HN 0.405 nan 8.290 nan 0.000 0.530 153 L N 0.934 122.162 121.223 0.008 0.000 2.399 153 L HA 0.518 4.866 4.340 0.013 0.000 0.265 153 L C -1.886 174.994 176.870 0.017 0.000 1.089 153 L CA -2.378 52.471 54.840 0.013 0.000 0.802 153 L CB 1.190 43.261 42.059 0.020 0.000 1.180 153 L HN -0.118 nan 8.230 nan 0.000 0.454 154 P HA 0.046 nan 4.420 nan 0.000 0.274 154 P C -1.238 176.081 177.300 0.033 0.000 1.231 154 P CA -0.346 62.770 63.100 0.027 0.000 0.790 154 P CB 0.531 32.250 31.700 0.033 0.000 0.951 155 D N 2.235 122.653 120.400 0.030 0.000 2.380 155 D HA 0.087 4.735 4.640 0.013 0.000 0.230 155 D C 1.091 177.418 176.300 0.046 0.000 1.154 155 D CA -0.255 53.764 54.000 0.033 0.000 0.859 155 D CB 0.245 41.057 40.800 0.021 0.000 1.045 155 D HN 0.274 nan 8.370 nan 0.000 0.495 156 I N 3.910 124.517 120.570 0.061 0.000 2.335 156 I HA -0.285 3.893 4.170 0.013 0.000 0.251 156 I C 1.246 177.401 176.117 0.063 0.000 1.129 156 I CA 1.094 62.435 61.300 0.069 0.000 1.402 156 I CB 0.149 38.200 38.000 0.086 0.000 1.069 156 I HN 0.368 nan 8.210 nan 0.000 0.424 157 N N 0.270 119.006 118.700 0.060 0.000 2.331 157 N HA -0.143 4.605 4.740 0.013 0.000 0.180 157 N C 1.626 177.160 175.510 0.041 0.000 1.019 157 N CA 0.813 53.894 53.050 0.052 0.000 0.881 157 N CB 0.105 38.623 38.487 0.052 0.000 0.972 157 N HN 0.323 nan 8.380 nan 0.000 0.435 158 K N 0.279 120.701 120.400 0.037 0.000 2.076 158 K HA 0.026 4.353 4.320 0.013 0.000 0.204 158 K C 1.851 178.474 176.600 0.038 0.000 1.051 158 K CA 0.621 56.928 56.287 0.034 0.000 0.949 158 K CB -0.018 32.500 32.500 0.030 0.000 0.726 158 K HN -0.031 nan 8.250 nan 0.000 0.443 159 V N 1.535 121.475 119.914 0.042 0.000 2.282 159 V HA -0.251 3.876 4.120 0.013 0.000 0.249 159 V C 0.533 176.650 176.094 0.039 0.000 1.057 159 V CA 1.829 64.156 62.300 0.045 0.000 1.032 159 V CB -0.757 31.097 31.823 0.052 0.000 0.645 159 V HN 0.590 nan 8.190 nan 0.000 0.447 160 D N -0.886 119.539 120.400 0.041 0.000 2.718 160 D HA -0.113 4.534 4.640 0.013 0.000 0.242 160 D C -2.068 174.247 176.300 0.025 0.000 1.123 160 D CA 0.377 54.397 54.000 0.034 0.000 0.690 160 D CB -0.418 40.395 40.800 0.022 0.000 1.059 160 D HN 0.412 nan 8.370 nan 0.000 0.429 161 P HA 0.169 nan 4.420 nan 0.000 0.274 161 P C -0.045 177.285 177.300 0.050 0.000 1.237 161 P CA -0.557 62.570 63.100 0.044 0.000 0.793 161 P CB 1.035 32.788 31.700 0.089 0.000 0.977 162 V N 3.167 123.101 119.914 0.033 0.000 2.567 162 V HA 0.251 4.379 4.120 0.013 0.000 0.289 162 V C 0.798 176.975 176.094 0.138 0.000 1.049 162 V CA -0.414 61.920 62.300 0.057 0.000 0.969 162 V CB 0.658 32.450 31.823 -0.052 0.000 0.995 162 V HN 0.350 nan 8.190 nan 0.000 0.471 163 I N 4.391 125.091 120.570 0.217 0.000 2.412 163 I HA 0.381 4.559 4.170 0.013 0.000 0.296 163 I C -0.674 175.712 176.117 0.447 0.000 0.987 163 I CA -0.349 61.112 61.300 0.268 0.000 1.180 163 I CB 1.468 39.593 38.000 0.209 0.000 1.340 163 I HN 0.523 nan 8.210 nan 0.000 0.455 164 F N 6.192 126.301 119.950 0.265 0.000 2.415 164 F HA 0.684 5.218 4.527 0.012 0.000 0.348 164 F C 0.018 175.965 175.800 0.245 0.000 1.119 164 F CA -1.010 57.163 58.000 0.288 0.000 1.069 164 F CB 1.154 40.308 39.000 0.257 0.000 1.124 164 F HN 0.450 nan 8.300 nan 0.000 0.472 165 A N 9.055 131.698 122.820 -0.295 0.000 2.341 165 A HA 0.540 4.868 4.320 0.013 0.000 0.326 165 A C -2.633 174.459 177.584 -0.819 0.000 1.402 165 A CA -1.651 50.222 52.037 -0.273 0.000 0.957 165 A CB -0.530 18.433 19.000 -0.061 0.000 1.151 165 A HN 0.539 nan 8.150 nan 0.000 0.533 166 P HA 0.330 nan 4.420 nan 0.000 0.274 166 P C 0.944 178.127 177.300 -0.195 0.000 1.237 166 P CA 0.381 63.138 63.100 -0.572 0.000 0.793 166 P CB 1.349 33.050 31.700 0.001 0.000 0.977 167 V N -0.412 119.470 119.914 -0.054 0.000 0.508 167 V HA -0.358 3.770 4.120 0.013 0.000 0.092 167 V C 2.318 178.404 176.094 -0.014 0.000 2.282 167 V CA 2.863 65.164 62.300 0.001 0.000 3.591 167 V CB -2.814 29.008 31.823 -0.002 0.000 0.878 167 V HN 0.760 nan 8.190 nan 0.000 0.919 168 S N 1.123 116.803 115.700 -0.032 0.000 2.453 168 S HA -0.018 4.459 4.470 0.013 0.000 0.231 168 S C 0.803 175.381 174.600 -0.036 0.000 1.005 168 S CA 1.092 59.282 58.200 -0.016 0.000 0.949 168 S CB -0.292 62.914 63.200 0.010 0.000 0.774 168 S HN 0.910 nan 8.310 nan 0.000 0.510 169 R N 1.276 121.718 120.500 -0.097 0.000 3.076 169 R HA -0.102 4.246 4.340 0.013 0.000 0.261 169 R C -1.064 175.186 176.300 -0.083 0.000 0.930 169 R CA 0.792 56.874 56.100 -0.030 0.000 0.649 169 R CB -1.983 28.343 30.300 0.044 0.000 1.350 169 R HN 0.687 nan 8.270 nan 0.000 0.453 170 E N 0.181 120.299 120.200 -0.137 0.000 2.393 170 E HA 0.414 4.772 4.350 0.013 0.000 0.273 170 E C -1.019 175.542 176.600 -0.065 0.000 0.918 170 E CA -0.950 55.384 56.400 -0.110 0.000 0.773 170 E CB 1.755 31.507 29.700 0.086 0.000 1.275 170 E HN 0.156 nan 8.360 nan 0.000 0.451 171 Y N 0.363 120.740 120.300 0.128 0.000 2.393 171 Y HA 0.469 5.026 4.550 0.012 0.000 0.341 171 Y C -0.735 175.107 175.900 -0.096 0.000 0.988 171 Y CA -0.836 57.348 58.100 0.140 0.000 1.078 171 Y CB 1.388 39.906 38.460 0.096 0.000 1.203 171 Y HN 0.433 nan 8.280 nan 0.000 0.453 172 Y N 0.675 121.102 120.300 0.212 0.000 2.545 172 Y HA 0.691 5.249 4.550 0.013 0.000 0.348 172 Y C 0.019 175.969 175.900 0.084 0.000 1.002 172 Y CA -1.311 56.847 58.100 0.098 0.000 1.039 172 Y CB 1.842 40.319 38.460 0.028 0.000 1.271 172 Y HN 0.672 nan 8.280 nan 0.000 0.467 173 A N 1.192 124.118 122.820 0.177 0.000 2.271 173 A HA 0.631 4.959 4.320 0.013 0.000 0.288 173 A C -0.747 176.911 177.584 0.125 0.000 1.094 173 A CA -0.571 51.537 52.037 0.118 0.000 0.828 173 A CB 0.287 19.329 19.000 0.070 0.000 1.091 173 A HN 0.510 nan 8.150 nan 0.000 0.493 174 V N 1.261 121.230 119.914 0.092 0.000 2.614 174 V HA 0.452 4.580 4.120 0.013 0.000 0.291 174 V C 1.262 177.397 176.094 0.067 0.000 1.049 174 V CA 0.583 62.929 62.300 0.077 0.000 1.038 174 V CB 0.747 32.614 31.823 0.074 0.000 0.980 174 V HN 1.155 nan 8.190 nan 0.000 0.481 175 G N 3.534 112.368 108.800 0.057 0.000 2.882 175 G HA2 0.383 4.350 3.960 0.013 0.000 0.164 175 G HA3 0.383 4.350 3.960 0.013 0.000 0.164 175 G C -0.012 174.924 174.900 0.060 0.000 1.429 175 G CA -0.396 44.734 45.100 0.051 0.000 1.059 175 G HN 0.729 nan 8.290 nan 0.000 0.581 176 E N -0.335 119.898 120.200 0.055 0.000 2.349 176 E HA 0.207 4.564 4.350 0.013 0.000 0.265 176 E C -0.950 175.712 176.600 0.104 0.000 1.064 176 E CA -0.820 55.632 56.400 0.088 0.000 0.886 176 E CB 1.377 31.122 29.700 0.076 0.000 1.036 176 E HN 0.192 nan 8.360 nan 0.000 0.413 177 F N 1.953 121.911 119.950 0.013 0.000 2.607 177 F HA -0.021 4.514 4.527 0.013 0.000 0.374 177 F C 0.401 176.205 175.800 0.007 0.000 1.104 177 F CA 0.283 58.290 58.000 0.012 0.000 1.296 177 F CB 0.416 39.424 39.000 0.014 0.000 1.085 177 F HN 0.436 nan 8.300 nan 0.000 0.584 178 L N 4.485 125.221 121.223 -0.812 0.000 2.435 178 L HA 0.513 4.861 4.340 0.013 0.000 0.195 178 L C 0.531 176.847 176.870 -0.923 0.000 1.072 178 L CA 0.386 54.837 54.840 -0.648 0.000 0.833 178 L CB -0.339 41.506 42.059 -0.358 0.000 1.081 178 L HN 0.757 nan 8.230 nan 0.000 0.485 179 A N -0.495 121.574 122.820 -1.253 0.000 2.567 179 A HA 0.466 4.794 4.320 0.013 0.000 0.291 179 A C -1.533 175.897 177.584 -0.258 0.000 1.048 179 A CA -0.706 50.988 52.037 -0.572 0.000 0.661 179 A CB 0.983 19.830 19.000 -0.255 0.000 1.288 179 A HN -0.031 nan 8.150 nan 0.000 0.424 180 K N 0.874 121.321 120.400 0.079 0.000 2.234 180 K HA 0.594 4.922 4.320 0.013 0.000 0.282 180 K C 0.265 176.892 176.600 0.044 0.000 1.039 180 K CA 0.086 56.466 56.287 0.154 0.000 0.928 180 K CB 1.674 34.290 32.500 0.193 0.000 1.039 180 K HN 0.903 nan 8.250 nan 0.000 0.470 181 A N 2.361 125.206 122.820 0.042 0.000 2.351 181 A HA 0.370 4.698 4.320 0.013 0.000 0.257 181 A C -0.185 177.423 177.584 0.040 0.000 1.087 181 A CA -0.343 51.638 52.037 -0.094 0.000 0.798 181 A CB -0.481 18.427 19.000 -0.153 0.000 1.033 181 A HN 0.815 nan 8.150 nan 0.000 0.488 182 F N 0.764 120.727 119.950 0.022 0.000 3.090 182 F HA -0.231 4.304 4.527 0.012 0.000 0.282 182 F C 1.258 177.072 175.800 0.022 0.000 0.923 182 F CA 1.134 59.146 58.000 0.020 0.000 0.977 182 F CB -1.708 37.305 39.000 0.021 0.000 0.954 182 F HN 0.678 nan 8.300 nan 0.000 0.695 183 S N -1.493 114.260 115.700 0.088 0.000 4.476 183 S HA 0.381 4.859 4.470 0.013 0.000 0.193 183 S C 1.702 176.322 174.600 0.034 0.000 1.131 183 S CA 0.669 58.914 58.200 0.076 0.000 1.198 183 S CB -0.807 62.451 63.200 0.096 0.000 1.566 183 S HN 0.468 nan 8.310 nan 0.000 0.507 184 A N 1.181 124.004 122.820 0.005 0.000 1.940 184 A HA 0.154 4.482 4.320 0.013 0.000 0.219 184 A C 2.087 179.660 177.584 -0.019 0.000 1.176 184 A CA 2.220 54.249 52.037 -0.013 0.000 0.631 184 A CB -1.466 17.505 19.000 -0.048 0.000 0.814 184 A HN 0.820 nan 8.150 nan 0.000 0.446 185 G N -0.455 108.327 108.800 -0.029 0.000 2.484 185 G HA2 0.006 3.974 3.960 0.013 0.000 0.218 185 G HA3 0.006 3.974 3.960 0.013 0.000 0.218 185 G C 0.913 175.811 174.900 -0.004 0.000 1.130 185 G CA 0.405 45.490 45.100 -0.025 0.000 0.784 185 G HN 0.576 nan 8.290 nan 0.000 0.543 186 K N 0.000 120.407 120.400 0.011 0.000 2.780 186 K HA 0.000 4.328 4.320 0.013 0.000 0.191 186 K CA 0.000 56.298 56.287 0.019 0.000 0.838 186 K CB 0.000 32.519 32.500 0.031 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543