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 3pnw_1_P DATA FIRST_RESID 2 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HGPFYWLFTF DATA SEQUENCE GQGTKVEIKR TVAAPSVFIF PPSDSQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.283 176.300 -0.028 0.000 2.045 2 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 2 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 3 I N 1.275 121.826 120.570 -0.030 0.000 2.441 3 I HA 0.344 4.524 4.170 0.017 0.000 0.287 3 I C 0.641 176.755 176.117 -0.004 0.000 1.049 3 I CA -0.261 61.030 61.300 -0.014 0.000 1.381 3 I CB 1.525 39.506 38.000 -0.032 0.000 1.409 3 I HN 0.420 nan 8.210 nan 0.000 0.523 4 Q N 5.691 125.496 119.800 0.008 0.000 2.306 4 Q HA 0.632 4.982 4.340 0.017 0.000 0.265 4 Q C -1.012 175.001 176.000 0.022 0.000 1.022 4 Q CA -1.046 54.769 55.803 0.021 0.000 0.853 4 Q CB 2.831 31.586 28.738 0.029 0.000 1.327 4 Q HN 0.466 nan 8.270 nan 0.000 0.449 5 M N 1.038 120.658 119.600 0.034 0.000 2.259 5 M HA 0.312 4.802 4.480 0.017 0.000 0.304 5 M C -1.409 174.931 176.300 0.068 0.000 1.019 5 M CA -0.037 55.285 55.300 0.038 0.000 0.922 5 M CB 2.149 34.759 32.600 0.016 0.000 1.600 5 M HN 0.374 nan 8.290 nan 0.000 0.433 6 T N 4.205 118.806 114.554 0.079 0.000 2.801 6 T HA 0.367 4.727 4.350 0.017 0.000 0.306 6 T C -0.774 173.998 174.700 0.120 0.000 1.020 6 T CA -0.460 61.696 62.100 0.093 0.000 0.948 6 T CB 0.615 69.532 68.868 0.082 0.000 0.962 6 T HN 0.676 nan 8.240 nan 0.000 0.465 7 Q N 3.035 122.917 119.800 0.136 0.000 2.340 7 Q HA 0.520 4.870 4.340 0.017 0.000 0.259 7 Q C -0.548 175.545 176.000 0.155 0.000 0.964 7 Q CA -0.554 55.355 55.803 0.178 0.000 0.900 7 Q CB 0.625 29.488 28.738 0.209 0.000 1.228 7 Q HN 0.771 nan 8.270 nan 0.000 0.449 8 S N 3.875 119.667 115.700 0.153 0.000 2.542 8 S HA 0.758 5.238 4.470 0.017 0.000 0.293 8 S C -2.721 171.941 174.600 0.104 0.000 1.089 8 S CA -1.493 56.775 58.200 0.114 0.000 0.961 8 S CB 1.922 65.176 63.200 0.089 0.000 1.062 8 S HN 0.476 nan 8.310 nan 0.000 0.483 9 P HA 0.256 nan 4.420 nan 0.000 0.276 9 P C 0.829 178.181 177.300 0.086 0.000 1.252 9 P CA -0.576 62.567 63.100 0.073 0.000 0.802 9 P CB 0.944 32.678 31.700 0.057 0.000 1.035 10 S N -0.419 115.329 115.700 0.080 0.000 2.461 10 S HA 0.038 4.519 4.470 0.017 0.000 0.228 10 S C 0.764 175.411 174.600 0.079 0.000 1.005 10 S CA 0.585 58.835 58.200 0.082 0.000 0.942 10 S CB -0.708 62.538 63.200 0.076 0.000 0.776 10 S HN 0.725 nan 8.310 nan 0.000 0.514 11 S N -0.149 115.598 115.700 0.077 0.000 2.570 11 S HA 0.747 5.228 4.470 0.017 0.000 0.270 11 S C -1.541 173.112 174.600 0.087 0.000 1.149 11 S CA -0.932 57.321 58.200 0.088 0.000 0.837 11 S CB 1.691 64.942 63.200 0.084 0.000 1.124 11 S HN 0.581 nan 8.310 nan 0.000 0.465 12 L N 1.014 122.302 121.223 0.109 0.000 2.493 12 L HA 0.730 5.080 4.340 0.017 0.000 0.265 12 L C -1.133 175.831 176.870 0.157 0.000 0.954 12 L CA 0.001 54.906 54.840 0.107 0.000 0.844 12 L CB 2.280 44.385 42.059 0.078 0.000 1.302 12 L HN 0.814 nan 8.230 nan 0.000 0.405 13 S N 3.611 119.405 115.700 0.156 0.000 2.410 13 S HA 0.896 5.376 4.470 0.017 0.000 0.304 13 S C -0.135 174.579 174.600 0.190 0.000 1.095 13 S CA -0.047 58.275 58.200 0.203 0.000 1.089 13 S CB 0.894 64.221 63.200 0.212 0.000 0.968 13 S HN 0.878 nan 8.310 nan 0.000 0.480 14 A N 3.155 126.134 122.820 0.265 0.000 2.387 14 A HA 0.905 5.235 4.320 0.017 0.000 0.303 14 A C -0.255 177.506 177.584 0.296 0.000 1.145 14 A CA -0.710 51.473 52.037 0.244 0.000 0.801 14 A CB 1.337 20.454 19.000 0.195 0.000 1.342 14 A HN 0.606 nan 8.150 nan 0.000 0.440 15 S N -0.697 115.132 115.700 0.215 0.000 2.568 15 S HA 0.536 5.016 4.470 0.017 0.000 0.302 15 S C -0.271 174.465 174.600 0.227 0.000 1.082 15 S CA -0.572 57.739 58.200 0.185 0.000 1.009 15 S CB 1.611 64.859 63.200 0.081 0.000 1.069 15 S HN 0.658 nan 8.310 nan 0.000 0.500 16 V N 2.297 122.347 119.914 0.226 0.000 2.599 16 V HA 0.386 4.516 4.120 0.017 0.000 0.300 16 V C 1.512 177.644 176.094 0.063 0.000 1.034 16 V CA 1.506 63.907 62.300 0.169 0.000 1.115 16 V CB -0.095 31.816 31.823 0.146 0.000 0.934 16 V HN 1.313 nan 8.190 nan 0.000 0.485 17 G N 3.713 112.521 108.800 0.013 0.000 2.258 17 G HA2 -0.201 3.769 3.960 0.017 0.000 0.233 17 G HA3 -0.201 3.769 3.960 0.017 0.000 0.233 17 G C -0.010 174.868 174.900 -0.037 0.000 1.006 17 G CA 0.029 45.118 45.100 -0.017 0.000 0.620 17 G HN 0.685 nan 8.290 nan 0.000 0.511 18 D N 0.723 121.107 120.400 -0.028 0.000 2.472 18 D HA 0.322 4.973 4.640 0.017 0.000 0.237 18 D C 0.939 177.182 176.300 -0.096 0.000 1.141 18 D CA 0.112 54.085 54.000 -0.045 0.000 0.875 18 D CB 0.474 41.260 40.800 -0.023 0.000 1.192 18 D HN 0.482 nan 8.370 nan 0.000 0.450 19 R N 1.837 122.281 120.500 -0.093 0.000 2.267 19 R HA 0.330 4.680 4.340 0.017 0.000 0.319 19 R C -1.261 174.960 176.300 -0.132 0.000 1.067 19 R CA -0.417 55.609 56.100 -0.124 0.000 0.936 19 R CB 0.355 30.594 30.300 -0.101 0.000 1.006 19 R HN 0.148 nan 8.270 nan 0.000 0.452 20 V N 4.062 123.864 119.914 -0.187 0.000 2.459 20 V HA 0.348 4.479 4.120 0.017 0.000 0.295 20 V C -0.284 175.679 176.094 -0.219 0.000 1.029 20 V CA -0.520 61.665 62.300 -0.192 0.000 0.874 20 V CB 2.143 33.821 31.823 -0.241 0.000 0.985 20 V HN 0.815 nan 8.190 nan 0.000 0.438 21 T N 6.209 120.660 114.554 -0.171 0.000 2.840 21 T HA 0.640 5.000 4.350 0.017 0.000 0.287 21 T C -0.435 174.177 174.700 -0.148 0.000 0.991 21 T CA -0.151 61.842 62.100 -0.178 0.000 0.964 21 T CB 0.934 69.727 68.868 -0.124 0.000 0.954 21 T HN 0.368 nan 8.240 nan 0.000 0.438 22 I N 2.652 123.097 120.570 -0.209 0.000 2.412 22 I HA 0.443 4.624 4.170 0.017 0.000 0.296 22 I C 0.258 176.368 176.117 -0.012 0.000 0.987 22 I CA -0.614 60.622 61.300 -0.107 0.000 1.180 22 I CB 1.905 39.825 38.000 -0.134 0.000 1.340 22 I HN 0.474 nan 8.210 nan 0.000 0.455 23 T N 4.200 118.848 114.554 0.156 0.000 2.829 23 T HA 0.415 4.775 4.350 0.017 0.000 0.280 23 T C -0.902 174.019 174.700 0.367 0.000 0.999 23 T CA -0.364 61.886 62.100 0.250 0.000 0.983 23 T CB 1.292 70.246 68.868 0.143 0.000 0.968 23 T HN 0.506 nan 8.240 nan 0.000 0.446 24 c N 2.893 121.760 118.600 0.444 0.000 2.408 24 c HA 0.728 5.308 4.570 0.017 0.000 0.321 24 c C 0.115 174.367 174.090 0.270 0.000 1.245 24 c CA -0.833 55.676 56.329 0.299 0.000 1.523 24 c CB 0.733 43.333 42.510 0.149 0.000 2.178 24 c HN 0.894 nan 8.230 nan 0.000 0.488 25 R N 2.502 123.112 120.500 0.183 0.000 2.502 25 R HA 0.692 5.042 4.340 0.017 0.000 0.300 25 R C -0.661 175.707 176.300 0.114 0.000 0.984 25 R CA -0.097 56.102 56.100 0.166 0.000 0.882 25 R CB 1.277 31.652 30.300 0.125 0.000 1.180 25 R HN 0.859 nan 8.270 nan 0.000 0.444 26 A N 2.083 124.969 122.820 0.109 0.000 2.295 26 A HA 0.311 4.641 4.320 0.017 0.000 0.318 26 A C 1.122 178.744 177.584 0.063 0.000 1.134 26 A CA -0.216 51.856 52.037 0.059 0.000 0.827 26 A CB 1.186 20.194 19.000 0.015 0.000 1.136 26 A HN 0.968 nan 8.150 nan 0.000 0.493 27 S N 0.849 116.577 115.700 0.047 0.000 2.374 27 S HA -0.171 4.309 4.470 0.017 0.000 0.227 27 S C 0.549 175.183 174.600 0.057 0.000 1.037 27 S CA 1.585 59.813 58.200 0.047 0.000 1.024 27 S CB -0.392 62.830 63.200 0.036 0.000 0.861 27 S HN 0.720 nan 8.310 nan 0.000 0.456 28 Q N 0.950 120.784 119.800 0.057 0.000 2.309 28 Q HA 0.709 5.060 4.340 0.017 0.000 0.270 28 Q C -0.597 175.441 176.000 0.062 0.000 1.023 28 Q CA -0.094 55.755 55.803 0.078 0.000 0.758 28 Q CB 1.958 30.759 28.738 0.105 0.000 1.247 28 Q HN 0.476 nan 8.270 nan 0.000 0.455 29 S N 1.434 117.185 115.700 0.085 0.000 2.652 29 S HA 0.737 5.217 4.470 0.017 0.000 0.270 29 S C 0.219 174.852 174.600 0.055 0.000 1.243 29 S CA -0.521 57.746 58.200 0.112 0.000 0.999 29 S CB 0.699 63.994 63.200 0.157 0.000 0.973 29 S HN 0.464 nan 8.310 nan 0.000 0.544 30 V N -0.988 118.973 119.914 0.078 0.000 3.046 30 V HA 0.715 4.845 4.120 0.017 0.000 0.316 30 V C 0.827 176.978 176.094 0.096 0.000 1.104 30 V CA -0.184 62.108 62.300 -0.012 0.000 1.006 30 V CB 1.005 32.750 31.823 -0.130 0.000 1.058 30 V HN 0.796 nan 8.190 nan 0.000 0.440 31 S N 1.621 117.334 115.700 0.021 0.000 2.348 31 S HA -0.103 4.377 4.470 0.017 0.000 0.221 31 S C 1.435 176.115 174.600 0.133 0.000 1.033 31 S CA 1.816 60.050 58.200 0.058 0.000 1.010 31 S CB -0.272 62.929 63.200 0.002 0.000 0.891 31 S HN 1.585 nan 8.310 nan 0.000 0.442 32 S N -0.770 114.983 115.700 0.088 0.000 2.551 32 S HA 0.402 4.882 4.470 0.017 0.000 0.276 32 S C 0.620 175.225 174.600 0.008 0.000 1.051 32 S CA 0.164 58.432 58.200 0.113 0.000 1.377 32 S CB -0.179 63.071 63.200 0.084 0.000 1.208 32 S HN 0.441 nan 8.310 nan 0.000 0.656 33 A N 2.124 124.896 122.820 -0.080 0.000 3.029 33 A HA 0.622 4.953 4.320 0.017 0.000 0.251 33 A C 0.008 177.448 177.584 -0.241 0.000 1.749 33 A CA -0.102 51.860 52.037 -0.124 0.000 1.386 33 A CB -0.830 18.102 19.000 -0.114 0.000 1.043 33 A HN 0.485 nan 8.150 nan 0.000 0.638 34 V N 0.846 120.575 119.914 -0.308 0.000 2.417 34 V HA 0.668 4.798 4.120 0.017 0.000 0.291 34 V C 0.459 176.389 176.094 -0.273 0.000 1.024 34 V CA -0.187 61.836 62.300 -0.463 0.000 0.861 34 V CB 1.216 32.497 31.823 -0.903 0.000 0.985 34 V HN 0.733 nan 8.190 nan 0.000 0.436 35 A N 4.307 126.927 122.820 -0.334 0.000 2.354 35 A HA 0.930 5.261 4.320 0.017 0.000 0.321 35 A C -1.675 175.595 177.584 -0.522 0.000 1.125 35 A CA -0.610 51.248 52.037 -0.297 0.000 0.799 35 A CB 1.174 20.013 19.000 -0.267 0.000 1.293 35 A HN 0.808 nan 8.150 nan 0.000 0.452 36 W N -0.178 120.935 121.300 -0.312 0.000 2.785 36 W HA 0.646 5.316 4.660 0.017 0.000 0.333 36 W C -1.359 174.944 176.519 -0.359 0.000 1.062 36 W CA 0.024 57.273 57.345 -0.160 0.000 1.233 36 W CB 1.629 31.096 29.460 0.012 0.000 1.413 36 W HN 0.611 nan 8.180 nan 0.000 0.489 37 Y N 1.115 121.687 120.300 0.452 0.000 2.485 37 Y HA 0.407 4.967 4.550 0.017 0.000 0.345 37 Y C 0.037 176.095 175.900 0.265 0.000 0.998 37 Y CA -1.368 56.909 58.100 0.296 0.000 1.059 37 Y CB 1.987 40.589 38.460 0.237 0.000 1.234 37 Y HN 0.286 nan 8.280 nan 0.000 0.461 38 Q N 2.426 122.348 119.800 0.202 0.000 2.274 38 Q HA 0.433 4.783 4.340 0.017 0.000 0.260 38 Q C -1.492 174.475 176.000 -0.054 0.000 0.974 38 Q CA -0.804 54.883 55.803 -0.193 0.000 0.876 38 Q CB 1.906 30.489 28.738 -0.257 0.000 1.297 38 Q HN 0.820 nan 8.270 nan 0.000 0.446 39 Q N 2.875 122.602 119.800 -0.121 0.000 2.289 39 Q HA 0.391 4.741 4.340 0.017 0.000 0.270 39 Q C -1.660 174.314 176.000 -0.044 0.000 1.038 39 Q CA -0.592 55.204 55.803 -0.011 0.000 0.812 39 Q CB 1.815 30.625 28.738 0.121 0.000 1.300 39 Q HN 0.536 nan 8.270 nan 0.000 0.427 40 K N 3.114 123.504 120.400 -0.016 0.000 2.166 40 K HA 0.559 4.889 4.320 0.017 0.000 0.245 40 K C -2.567 174.042 176.600 0.016 0.000 0.967 40 K CA -2.054 54.234 56.287 0.002 0.000 0.863 40 K CB 1.282 33.789 32.500 0.010 0.000 1.107 40 K HN 0.397 nan 8.250 nan 0.000 0.436 41 P HA -0.037 nan 4.420 nan 0.000 0.264 41 P C 0.451 177.759 177.300 0.013 0.000 1.193 41 P CA 0.818 63.932 63.100 0.024 0.000 0.763 41 P CB 0.371 32.089 31.700 0.030 0.000 0.810 42 G N 1.164 109.968 108.800 0.007 0.000 2.166 42 G HA2 -0.227 3.743 3.960 0.017 0.000 0.260 42 G HA3 -0.227 3.743 3.960 0.017 0.000 0.260 42 G C 0.080 174.975 174.900 -0.008 0.000 0.986 42 G CA 0.112 45.211 45.100 -0.002 0.000 0.683 42 G HN 0.507 nan 8.290 nan 0.000 0.527 43 K N -0.049 120.347 120.400 -0.007 0.000 2.328 43 K HA 0.786 5.116 4.320 0.017 0.000 0.246 43 K C 0.473 177.058 176.600 -0.025 0.000 0.955 43 K CA -0.109 56.171 56.287 -0.012 0.000 0.817 43 K CB 1.899 34.397 32.500 -0.003 0.000 1.208 43 K HN 0.621 nan 8.250 nan 0.000 0.432 44 A N 3.014 125.813 122.820 -0.034 0.000 2.483 44 A HA 0.339 4.669 4.320 0.017 0.000 0.238 44 A C -2.071 175.486 177.584 -0.045 0.000 1.070 44 A CA -0.681 51.322 52.037 -0.057 0.000 0.770 44 A CB -0.713 18.253 19.000 -0.057 0.000 1.008 44 A HN 0.341 nan 8.150 nan 0.000 0.497 45 P HA 0.211 nan 4.420 nan 0.000 0.269 45 P C -0.685 176.636 177.300 0.035 0.000 1.215 45 P CA 0.144 63.226 63.100 -0.030 0.000 0.780 45 P CB 0.418 32.013 31.700 -0.175 0.000 0.898 46 K N 1.516 121.989 120.400 0.122 0.000 2.345 46 K HA 0.396 4.726 4.320 0.017 0.000 0.255 46 K C -0.675 176.055 176.600 0.216 0.000 0.934 46 K CA -1.138 55.227 56.287 0.130 0.000 0.801 46 K CB 1.750 34.290 32.500 0.068 0.000 1.137 46 K HN 0.277 nan 8.250 nan 0.000 0.424 47 L N 4.047 125.347 121.223 0.129 0.000 2.410 47 L HA 0.092 4.442 4.340 0.017 0.000 0.273 47 L C 0.207 177.066 176.870 -0.018 0.000 1.152 47 L CA 0.632 55.437 54.840 -0.059 0.000 0.855 47 L CB 0.218 42.053 42.059 -0.374 0.000 1.129 47 L HN 0.747 nan 8.230 nan 0.000 0.463 48 L N 4.714 125.915 121.223 -0.036 0.000 2.590 48 L HA 0.336 4.686 4.340 0.017 0.000 0.181 48 L C -0.112 176.817 176.870 0.098 0.000 1.134 48 L CA -0.115 54.721 54.840 -0.007 0.000 0.850 48 L CB 0.126 42.165 42.059 -0.032 0.000 1.172 48 L HN 0.415 nan 8.230 nan 0.000 0.498 49 I N -0.207 120.434 120.570 0.119 0.000 2.608 49 I HA 0.297 4.477 4.170 0.017 0.000 0.295 49 I C -1.100 175.102 176.117 0.142 0.000 1.049 49 I CA -0.635 60.748 61.300 0.139 0.000 1.063 49 I CB 1.823 39.947 38.000 0.206 0.000 1.248 49 I HN 0.059 nan 8.210 nan 0.000 0.424 50 Y N 1.344 121.684 120.300 0.067 0.000 2.570 50 Y HA 0.607 5.167 4.550 0.017 0.000 0.345 50 Y C 0.617 176.549 175.900 0.054 0.000 1.014 50 Y CA -1.501 56.608 58.100 0.016 0.000 1.063 50 Y CB 1.448 39.908 38.460 0.001 0.000 1.272 50 Y HN 0.572 nan 8.280 nan 0.000 0.477 51 S N 0.789 116.585 115.700 0.160 0.000 3.682 51 S HA -0.080 4.400 4.470 0.017 0.000 0.354 51 S C 0.915 175.553 174.600 0.063 0.000 1.034 51 S CA 1.484 59.743 58.200 0.097 0.000 1.084 51 S CB -1.831 61.462 63.200 0.155 0.000 0.903 51 S HN 2.234 nan 8.310 nan 0.000 0.470 52 A N -0.958 121.929 122.820 0.112 0.000 1.699 52 A HA -0.329 4.002 4.320 0.017 0.000 0.227 52 A C 1.606 179.306 177.584 0.194 0.000 0.493 52 A CA 2.201 54.398 52.037 0.268 0.000 1.113 52 A CB -2.206 17.016 19.000 0.370 0.000 1.450 52 A HN 2.067 nan 8.150 nan 0.000 0.714 53 S N -1.507 114.216 115.700 0.039 0.000 2.787 53 S HA 0.561 5.041 4.470 0.017 0.000 0.255 53 S C 0.254 174.776 174.600 -0.130 0.000 1.051 53 S CA 0.935 59.126 58.200 -0.016 0.000 1.124 53 S CB 0.291 63.490 63.200 -0.002 0.000 1.104 53 S HN 1.161 nan 8.310 nan 0.000 0.623 54 S N 2.628 118.127 115.700 -0.336 0.000 2.499 54 S HA 0.564 5.045 4.470 0.017 0.000 0.279 54 S C -0.599 173.740 174.600 -0.435 0.000 1.219 54 S CA -0.557 57.326 58.200 -0.528 0.000 1.062 54 S CB 1.215 63.773 63.200 -1.070 0.000 0.978 54 S HN 0.468 nan 8.310 nan 0.000 0.489 55 L N 4.883 126.024 121.223 -0.137 0.000 2.361 55 L HA 0.313 4.663 4.340 0.017 0.000 0.278 55 L C -0.455 176.531 176.870 0.193 0.000 1.113 55 L CA -0.281 54.579 54.840 0.034 0.000 0.849 55 L CB -0.216 41.872 42.059 0.048 0.000 1.155 55 L HN 0.652 nan 8.230 nan 0.000 0.452 56 Y N 4.360 124.758 120.300 0.164 0.000 2.610 56 Y HA 0.142 4.702 4.550 0.017 0.000 0.332 56 Y C 0.835 176.808 175.900 0.121 0.000 1.201 56 Y CA -0.055 58.183 58.100 0.231 0.000 1.465 56 Y CB 0.492 39.053 38.460 0.168 0.000 1.283 56 Y HN 0.829 nan 8.280 nan 0.000 0.563 57 S N 3.959 119.348 115.700 -0.519 0.000 2.626 57 S HA 0.274 4.754 4.470 0.017 0.000 0.303 57 S C 1.185 175.553 174.600 -0.387 0.000 1.256 57 S CA 0.193 58.140 58.200 -0.421 0.000 1.069 57 S CB -0.107 62.831 63.200 -0.437 0.000 0.807 57 S HN 1.835 nan 8.310 nan 0.000 0.500 58 G N 1.615 110.320 108.800 -0.158 0.000 2.199 58 G HA2 -0.246 3.724 3.960 0.017 0.000 0.254 58 G HA3 -0.246 3.724 3.960 0.017 0.000 0.254 58 G C 0.074 174.964 174.900 -0.017 0.000 0.982 58 G CA -0.095 44.958 45.100 -0.078 0.000 0.632 58 G HN 1.301 nan 8.290 nan 0.000 0.529 59 V N 2.786 122.698 119.914 -0.004 0.000 2.530 59 V HA 0.418 4.548 4.120 0.017 0.000 0.282 59 V C -1.237 174.907 176.094 0.082 0.000 1.048 59 V CA -1.273 61.036 62.300 0.015 0.000 0.997 59 V CB 1.153 32.971 31.823 -0.007 0.000 0.987 59 V HN 0.153 nan 8.190 nan 0.000 0.477 60 P HA 0.029 nan 4.420 nan 0.000 0.266 60 P C 0.858 178.290 177.300 0.220 0.000 1.193 60 P CA 0.108 63.331 63.100 0.205 0.000 0.770 60 P CB 0.458 32.327 31.700 0.282 0.000 0.836 61 S N 2.730 118.498 115.700 0.114 0.000 2.547 61 S HA -0.162 4.318 4.470 0.017 0.000 0.235 61 S C 1.494 176.118 174.600 0.041 0.000 0.980 61 S CA 0.424 58.668 58.200 0.073 0.000 0.941 61 S CB -0.711 62.509 63.200 0.033 0.000 0.763 61 S HN 0.547 nan 8.310 nan 0.000 0.532 62 R N -0.109 120.401 120.500 0.017 0.000 2.189 62 R HA 0.128 4.478 4.340 0.017 0.000 0.223 62 R C -0.274 175.878 176.300 -0.246 0.000 1.092 62 R CA 0.376 56.397 56.100 -0.133 0.000 0.989 62 R CB -0.652 29.520 30.300 -0.213 0.000 0.876 62 R HN 0.402 nan 8.270 nan 0.000 0.457 63 F N 2.364 122.276 119.950 -0.064 0.000 2.438 63 F HA 0.221 4.758 4.527 0.017 0.000 0.356 63 F C 0.576 176.322 175.800 -0.090 0.000 1.099 63 F CA -0.048 57.900 58.000 -0.088 0.000 1.185 63 F CB 1.307 40.284 39.000 -0.039 0.000 1.115 63 F HN 0.133 nan 8.300 nan 0.000 0.526 64 S N 1.727 117.433 115.700 0.010 0.000 2.618 64 S HA 0.944 5.425 4.470 0.017 0.000 0.277 64 S C -0.631 173.912 174.600 -0.095 0.000 1.138 64 S CA -0.783 57.399 58.200 -0.030 0.000 0.844 64 S CB 1.858 65.026 63.200 -0.054 0.000 1.127 64 S HN 0.876 nan 8.310 nan 0.000 0.474 65 G N 0.052 108.819 108.800 -0.056 0.000 2.563 65 G HA2 0.765 4.735 3.960 0.017 0.000 0.302 65 G HA3 0.765 4.735 3.960 0.017 0.000 0.302 65 G C -0.638 174.276 174.900 0.022 0.000 1.301 65 G CA -0.291 44.789 45.100 -0.033 0.000 0.965 65 G HN 1.653 nan 8.290 nan 0.000 0.480 66 S N -0.194 115.540 115.700 0.057 0.000 2.757 66 S HA 0.855 5.335 4.470 0.017 0.000 0.285 66 S C -0.970 173.644 174.600 0.023 0.000 1.196 66 S CA -0.990 57.232 58.200 0.037 0.000 0.856 66 S CB 1.834 65.020 63.200 -0.023 0.000 1.212 66 S HN 1.343 nan 8.310 nan 0.000 0.516 67 R N -1.066 119.362 120.500 -0.119 0.000 2.584 67 R HA 0.780 5.131 4.340 0.017 0.000 0.276 67 R C -1.177 174.975 176.300 -0.246 0.000 1.046 67 R CA -0.503 55.388 56.100 -0.350 0.000 0.906 67 R CB 1.328 31.170 30.300 -0.763 0.000 1.215 67 R HN 0.973 nan 8.270 nan 0.000 0.449 68 S N 1.480 117.044 115.700 -0.227 0.000 2.667 68 S HA 0.645 5.125 4.470 0.017 0.000 0.304 68 S C 0.853 175.355 174.600 -0.162 0.000 1.135 68 S CA -0.236 57.873 58.200 -0.152 0.000 1.125 68 S CB 0.826 63.973 63.200 -0.088 0.000 0.996 68 S HN 1.313 nan 8.310 nan 0.000 0.474 69 G N 2.301 111.004 108.800 -0.162 0.000 2.565 69 G HA2 -0.315 3.655 3.960 0.017 0.000 0.295 69 G HA3 -0.315 3.655 3.960 0.017 0.000 0.295 69 G C 1.294 176.093 174.900 -0.168 0.000 1.165 69 G CA 1.567 46.595 45.100 -0.121 0.000 0.977 69 G HN 1.867 nan 8.290 nan 0.000 0.546 70 T N -1.169 113.342 114.554 -0.072 0.000 3.100 70 T HA 0.277 4.638 4.350 0.017 0.000 0.253 70 T C 0.427 175.154 174.700 0.045 0.000 1.118 70 T CA 1.329 63.439 62.100 0.015 0.000 1.058 70 T CB 0.081 68.993 68.868 0.074 0.000 0.953 70 T HN 0.461 nan 8.240 nan 0.000 0.515 71 D N 1.534 121.900 120.400 -0.057 0.000 2.295 71 D HA 0.367 5.018 4.640 0.017 0.000 0.248 71 D C -0.999 175.237 176.300 -0.107 0.000 1.154 71 D CA -0.229 53.784 54.000 0.021 0.000 0.857 71 D CB 0.640 41.449 40.800 0.015 0.000 1.117 71 D HN 0.259 nan 8.370 nan 0.000 0.468 72 F N 0.906 120.946 119.950 0.150 0.000 2.436 72 F HA 0.296 4.833 4.527 0.017 0.000 0.340 72 F C 0.992 177.011 175.800 0.364 0.000 1.113 72 F CA -0.706 57.437 58.000 0.239 0.000 1.022 72 F CB 1.737 40.889 39.000 0.253 0.000 1.128 72 F HN 0.019 nan 8.300 nan 0.000 0.466 73 T N 1.618 116.387 114.554 0.358 0.000 2.863 73 T HA 0.693 5.053 4.350 0.017 0.000 0.285 73 T C -1.208 173.330 174.700 -0.270 0.000 1.009 73 T CA -0.820 61.329 62.100 0.081 0.000 0.989 73 T CB 1.767 70.624 68.868 -0.018 0.000 1.004 73 T HN 0.463 nan 8.240 nan 0.000 0.455 74 L N 2.399 123.136 121.223 -0.811 0.000 2.296 74 L HA 0.707 5.058 4.340 0.017 0.000 0.286 74 L C -0.457 176.088 176.870 -0.541 0.000 1.023 74 L CA 0.123 54.373 54.840 -0.982 0.000 0.812 74 L CB 1.681 42.740 42.059 -1.666 0.000 1.223 74 L HN 0.936 nan 8.230 nan 0.000 0.421 75 T N 6.295 120.624 114.554 -0.376 0.000 2.829 75 T HA 0.597 4.957 4.350 0.017 0.000 0.280 75 T C -0.286 174.201 174.700 -0.356 0.000 0.999 75 T CA -0.152 61.761 62.100 -0.311 0.000 0.983 75 T CB 1.051 69.788 68.868 -0.218 0.000 0.968 75 T HN 0.428 nan 8.240 nan 0.000 0.446 76 I N 2.929 123.242 120.570 -0.429 0.000 2.359 76 I HA 0.185 4.365 4.170 0.017 0.000 0.284 76 I C 1.544 177.434 176.117 -0.379 0.000 1.018 76 I CA -0.545 60.412 61.300 -0.572 0.000 1.173 76 I CB 1.577 39.145 38.000 -0.721 0.000 1.326 76 I HN 0.758 nan 8.210 nan 0.000 0.462 77 S N 2.740 118.254 115.700 -0.311 0.000 2.383 77 S HA -0.073 4.407 4.470 0.017 0.000 0.227 77 S C 0.947 175.440 174.600 -0.177 0.000 1.026 77 S CA 0.390 58.469 58.200 -0.203 0.000 0.981 77 S CB 0.045 63.153 63.200 -0.153 0.000 0.818 77 S HN 0.564 nan 8.310 nan 0.000 0.472 78 S N 0.609 116.187 115.700 -0.203 0.000 2.775 78 S HA 0.521 5.001 4.470 0.017 0.000 0.277 78 S C -1.020 173.465 174.600 -0.193 0.000 1.156 78 S CA -0.828 57.278 58.200 -0.156 0.000 1.081 78 S CB 0.755 63.893 63.200 -0.104 0.000 1.054 78 S HN 0.359 nan 8.310 nan 0.000 0.482 79 L N 5.263 126.372 121.223 -0.191 0.000 2.462 79 L HA 0.397 4.747 4.340 0.017 0.000 0.272 79 L C 0.159 176.950 176.870 -0.133 0.000 1.166 79 L CA 0.934 55.628 54.840 -0.243 0.000 0.880 79 L CB 0.555 42.449 42.059 -0.275 0.000 1.142 79 L HN 0.642 nan 8.230 nan 0.000 0.473 80 Q N 6.200 125.924 119.800 -0.126 0.000 2.195 80 Q HA 0.398 4.748 4.340 0.017 0.000 0.250 80 Q C -1.758 174.306 176.000 0.106 0.000 0.988 80 Q CA -2.015 53.792 55.803 0.007 0.000 0.911 80 Q CB 0.672 29.423 28.738 0.021 0.000 1.258 80 Q HN 0.369 nan 8.270 nan 0.000 0.475 81 P HA -0.141 nan 4.420 nan 0.000 0.220 81 P C 0.781 178.282 177.300 0.336 0.000 1.148 81 P CA 1.168 64.483 63.100 0.358 0.000 0.803 81 P CB 0.332 32.142 31.700 0.183 0.000 0.782 82 E N -0.626 119.691 120.200 0.196 0.000 2.482 82 E HA -0.109 4.251 4.350 0.017 0.000 0.196 82 E C 0.362 177.067 176.600 0.176 0.000 1.047 82 E CA 0.839 57.341 56.400 0.170 0.000 0.869 82 E CB -0.739 29.039 29.700 0.129 0.000 0.836 82 E HN 0.256 nan 8.360 nan 0.000 0.520 83 D N 0.477 120.948 120.400 0.118 0.000 2.349 83 D HA 0.048 4.698 4.640 0.017 0.000 0.215 83 D C -0.325 175.966 176.300 -0.016 0.000 1.016 83 D CA 0.095 54.151 54.000 0.093 0.000 0.870 83 D CB -0.307 40.443 40.800 -0.083 0.000 0.917 83 D HN 0.120 nan 8.370 nan 0.000 0.524 84 F N 1.335 121.383 119.950 0.164 0.000 2.466 84 F HA 0.433 4.971 4.527 0.018 0.000 0.363 84 F C 0.941 176.799 175.800 0.097 0.000 1.109 84 F CA -0.214 57.868 58.000 0.137 0.000 1.161 84 F CB 0.443 39.490 39.000 0.079 0.000 1.117 84 F HN -0.149 nan 8.300 nan 0.000 0.539 85 A N 1.762 124.705 122.820 0.206 0.000 2.410 85 A HA 0.669 4.999 4.320 0.017 0.000 0.300 85 A C -0.957 176.602 177.584 -0.042 0.000 1.077 85 A CA -0.937 51.107 52.037 0.011 0.000 0.610 85 A CB 0.480 19.375 19.000 -0.175 0.000 1.371 85 A HN 0.321 nan 8.150 nan 0.000 0.510 86 T N 0.939 115.387 114.554 -0.177 0.000 2.829 86 T HA 0.635 4.995 4.350 0.017 0.000 0.282 86 T C -1.347 173.093 174.700 -0.433 0.000 0.990 86 T CA 0.377 62.356 62.100 -0.202 0.000 1.028 86 T CB 0.273 69.025 68.868 -0.192 0.000 0.951 86 T HN 0.349 nan 8.240 nan 0.000 0.460 87 Y N 1.452 121.661 120.300 -0.153 0.000 2.377 87 Y HA 0.566 5.126 4.550 0.017 0.000 0.339 87 Y C -0.616 175.221 175.900 -0.104 0.000 1.011 87 Y CA -1.023 57.084 58.100 0.012 0.000 1.093 87 Y CB 1.289 39.844 38.460 0.159 0.000 1.201 87 Y HN 0.566 nan 8.280 nan 0.000 0.455 88 Y N 1.327 121.926 120.300 0.500 0.000 2.425 88 Y HA 0.519 5.079 4.550 0.017 0.000 0.344 88 Y C 0.036 176.141 175.900 0.341 0.000 0.969 88 Y CA -1.561 56.782 58.100 0.405 0.000 1.052 88 Y CB 1.375 40.032 38.460 0.327 0.000 1.215 88 Y HN 0.774 nan 8.280 nan 0.000 0.451 89 c N 1.831 120.477 118.600 0.077 0.000 2.398 89 c HA 0.776 5.356 4.570 0.017 0.000 0.364 89 c C -0.408 173.572 174.090 -0.184 0.000 1.219 89 c CA -0.615 55.333 56.329 -0.634 0.000 2.312 89 c CB 1.014 42.707 42.510 -1.361 0.000 2.428 89 c HN 0.921 nan 8.230 nan 0.000 0.564 90 Q N 1.606 121.196 119.800 -0.349 0.000 2.323 90 Q HA 0.460 4.810 4.340 0.017 0.000 0.271 90 Q C -1.383 174.370 176.000 -0.410 0.000 1.048 90 Q CA -0.139 55.415 55.803 -0.416 0.000 0.792 90 Q CB 1.815 30.386 28.738 -0.278 0.000 1.280 90 Q HN 0.956 nan 8.270 nan 0.000 0.441 91 Q N 3.112 122.677 119.800 -0.392 0.000 2.312 91 Q HA 0.266 4.617 4.340 0.017 0.000 0.263 91 Q C -1.596 174.225 176.000 -0.298 0.000 0.995 91 Q CA -0.648 54.948 55.803 -0.346 0.000 0.853 91 Q CB 1.440 29.973 28.738 -0.342 0.000 1.300 91 Q HN 0.738 nan 8.270 nan 0.000 0.448 92 H N 3.051 121.864 119.070 -0.429 0.000 2.467 92 H HA 0.449 5.015 4.556 0.017 0.000 0.326 92 H C 0.340 175.343 175.328 -0.542 0.000 1.094 92 H CA 1.145 56.780 56.048 -0.688 0.000 1.253 92 H CB 1.044 30.325 29.762 -0.803 0.000 1.439 92 H HN 1.002 nan 8.280 nan 0.000 0.479 93 G N 5.314 113.514 108.800 -0.999 0.000 2.569 93 G HA2 -0.249 3.722 3.960 0.017 0.000 0.259 93 G HA3 -0.249 3.722 3.960 0.017 0.000 0.259 93 G C -2.639 172.075 174.900 -0.311 0.000 1.263 93 G CA -0.248 44.490 45.100 -0.604 0.000 0.928 93 G HN 0.617 nan 8.290 nan 0.000 0.572 94 P HA 0.586 nan 4.420 nan 0.000 0.278 94 P C 0.534 177.737 177.300 -0.162 0.000 1.258 94 P CA 0.379 63.267 63.100 -0.354 0.000 0.811 94 P CB 0.700 32.106 31.700 -0.491 0.000 1.063 95 F N -3.262 116.592 119.950 -0.160 0.000 2.511 95 F HA -0.265 4.272 4.527 0.017 0.000 0.625 95 F C 0.144 175.638 175.800 -0.510 0.000 0.499 95 F CA 1.504 59.328 58.000 -0.293 0.000 1.029 95 F CB -2.228 36.593 39.000 -0.298 0.000 1.823 95 F HN 0.253 nan 8.300 nan 0.000 0.261 96 Y N -1.958 118.366 120.300 0.040 0.000 2.485 96 Y HA 0.433 4.993 4.550 0.017 0.000 0.345 96 Y C -0.315 175.507 175.900 -0.131 0.000 0.998 96 Y CA -1.591 56.515 58.100 0.010 0.000 1.059 96 Y CB 0.746 39.216 38.460 0.017 0.000 1.234 96 Y HN 0.059 nan 8.280 nan 0.000 0.461 97 W N 5.662 126.933 121.300 -0.048 0.000 2.598 97 W HA 0.517 5.187 4.660 0.017 0.000 0.396 97 W C -1.386 175.006 176.519 -0.212 0.000 1.142 97 W CA 0.196 57.429 57.345 -0.188 0.000 1.568 97 W CB -0.173 29.280 29.460 -0.012 0.000 1.637 97 W HN 0.326 nan 8.180 nan 0.000 0.417 98 L N 4.717 125.641 121.223 -0.499 0.000 2.465 98 L HA 0.534 4.884 4.340 0.017 0.000 0.257 98 L C -0.929 175.542 176.870 -0.665 0.000 0.988 98 L CA -1.126 53.536 54.840 -0.296 0.000 0.827 98 L CB 1.595 43.569 42.059 -0.141 0.000 1.397 98 L HN -0.082 nan 8.230 nan 0.000 0.410 99 F N -0.294 119.552 119.950 -0.172 0.000 2.458 99 F HA 0.648 5.185 4.527 0.017 0.000 0.336 99 F C 0.151 175.792 175.800 -0.264 0.000 1.114 99 F CA -0.488 57.346 58.000 -0.277 0.000 0.987 99 F CB 2.369 41.218 39.000 -0.251 0.000 1.130 99 F HN 0.244 nan 8.300 nan 0.000 0.458 100 T N 3.689 118.120 114.554 -0.205 0.000 2.824 100 T HA 0.556 4.916 4.350 0.017 0.000 0.282 100 T C -0.945 173.581 174.700 -0.291 0.000 0.993 100 T CA -0.542 61.471 62.100 -0.145 0.000 0.967 100 T CB 0.732 69.538 68.868 -0.103 0.000 0.960 100 T HN 0.146 nan 8.240 nan 0.000 0.441 101 F N 1.196 121.146 119.950 -0.000 0.000 2.458 101 F HA 0.621 5.159 4.527 0.017 0.000 0.330 101 F C 1.259 177.078 175.800 0.032 0.000 1.082 101 F CA -0.658 57.341 58.000 -0.003 0.000 0.995 101 F CB 1.206 40.172 39.000 -0.058 0.000 1.170 101 F HN 0.710 nan 8.300 nan 0.000 0.478 102 G N 0.946 109.891 108.800 0.243 0.000 2.636 102 G HA2 0.126 4.096 3.960 0.017 0.000 0.246 102 G HA3 0.126 4.096 3.960 0.017 0.000 0.246 102 G C 0.250 175.354 174.900 0.340 0.000 1.216 102 G CA -0.409 44.830 45.100 0.231 0.000 0.854 102 G HN 0.795 nan 8.290 nan 0.000 0.572 103 Q N -0.115 119.841 119.800 0.260 0.000 2.472 103 Q HA 0.254 4.605 4.340 0.017 0.000 0.208 103 Q C 1.259 177.445 176.000 0.311 0.000 0.958 103 Q CA 0.623 56.584 55.803 0.264 0.000 0.932 103 Q CB 0.116 28.955 28.738 0.167 0.000 1.007 103 Q HN 1.032 nan 8.270 nan 0.000 0.508 104 G N 0.048 108.995 108.800 0.246 0.000 2.629 104 G HA2 -0.149 3.821 3.960 0.017 0.000 0.686 104 G HA3 -0.149 3.821 3.960 0.017 0.000 0.686 104 G C -0.710 174.191 174.900 0.003 0.000 1.232 104 G CA -0.803 44.254 45.100 -0.071 0.000 0.803 104 G HN 0.003 nan 8.290 nan 0.000 0.638 105 T N 1.331 115.874 114.554 -0.018 0.000 2.847 105 T HA 0.492 4.852 4.350 0.017 0.000 0.291 105 T C 0.141 174.894 174.700 0.087 0.000 0.998 105 T CA -0.587 61.562 62.100 0.081 0.000 0.967 105 T CB 1.524 70.478 68.868 0.144 0.000 0.954 105 T HN 0.671 nan 8.240 nan 0.000 0.441 106 K N 3.427 123.878 120.400 0.084 0.000 2.284 106 K HA 0.439 4.769 4.320 0.017 0.000 0.287 106 K C -0.676 176.030 176.600 0.176 0.000 1.081 106 K CA -0.422 55.934 56.287 0.115 0.000 0.910 106 K CB 0.421 32.982 32.500 0.102 0.000 1.088 106 K HN 0.332 nan 8.250 nan 0.000 0.478 107 V N 5.205 125.262 119.914 0.238 0.000 2.348 107 V HA 0.200 4.330 4.120 0.017 0.000 0.270 107 V C -0.106 176.240 176.094 0.420 0.000 1.037 107 V CA -0.477 61.987 62.300 0.274 0.000 0.872 107 V CB 0.927 32.879 31.823 0.215 0.000 1.002 107 V HN 0.811 nan 8.190 nan 0.000 0.464 108 E N 2.995 123.433 120.200 0.398 0.000 2.249 108 E HA 0.555 4.915 4.350 0.017 0.000 0.263 108 E C -0.729 176.028 176.600 0.262 0.000 0.950 108 E CA -0.988 55.619 56.400 0.345 0.000 0.827 108 E CB 3.029 32.898 29.700 0.283 0.000 1.220 108 E HN 0.615 nan 8.360 nan 0.000 0.411 109 I N 1.705 122.172 120.570 -0.172 0.000 2.342 109 I HA 0.147 4.327 4.170 0.017 0.000 0.291 109 I C -0.374 175.636 176.117 -0.178 0.000 1.010 109 I CA -0.263 60.733 61.300 -0.507 0.000 1.308 109 I CB 0.400 37.726 38.000 -1.123 0.000 1.400 109 I HN 0.298 nan 8.210 nan 0.000 0.488 110 K N 8.114 128.468 120.400 -0.077 0.000 2.297 110 K HA 0.373 4.704 4.320 0.017 0.000 0.286 110 K C -0.488 175.958 176.600 -0.258 0.000 1.053 110 K CA -0.398 55.864 56.287 -0.042 0.000 0.940 110 K CB 0.626 33.174 32.500 0.080 0.000 1.019 110 K HN 0.759 nan 8.250 nan 0.000 0.475 111 R N 0.610 120.786 120.500 -0.541 0.000 2.846 111 R HA 0.376 4.726 4.340 0.017 0.000 0.263 111 R C -0.766 175.342 176.300 -0.321 0.000 1.080 111 R CA -0.951 54.858 56.100 -0.485 0.000 0.961 111 R CB 0.412 30.343 30.300 -0.616 0.000 1.231 111 R HN 0.582 nan 8.270 nan 0.000 0.465 112 T N -1.034 113.427 114.554 -0.155 0.000 2.802 112 T HA 0.219 4.580 4.350 0.017 0.000 0.305 112 T C 0.541 175.323 174.700 0.136 0.000 1.053 112 T CA -0.716 61.388 62.100 0.006 0.000 1.058 112 T CB 0.745 69.618 68.868 0.009 0.000 0.988 112 T HN 0.303 nan 8.240 nan 0.000 0.539 113 V N 1.808 121.850 119.914 0.214 0.000 2.655 113 V HA 0.505 4.635 4.120 0.017 0.000 0.300 113 V C 0.743 176.990 176.094 0.256 0.000 1.044 113 V CA -0.001 62.484 62.300 0.307 0.000 1.095 113 V CB 0.016 31.963 31.823 0.208 0.000 0.952 113 V HN 1.250 nan 8.190 nan 0.000 0.485 114 A N 4.387 127.410 122.820 0.338 0.000 2.393 114 A HA 0.875 5.205 4.320 0.017 0.000 0.306 114 A C -0.102 177.627 177.584 0.241 0.000 1.050 114 A CA -0.284 51.897 52.037 0.239 0.000 0.724 114 A CB 1.497 20.611 19.000 0.190 0.000 1.248 114 A HN 1.246 nan 8.150 nan 0.000 0.424 115 A N 3.286 126.192 122.820 0.143 0.000 2.322 115 A HA 0.776 5.106 4.320 0.017 0.000 0.269 115 A C -2.420 175.162 177.584 -0.004 0.000 1.094 115 A CA -1.473 50.591 52.037 0.045 0.000 0.807 115 A CB -0.156 18.876 19.000 0.054 0.000 1.047 115 A HN 0.592 nan 8.150 nan 0.000 0.487 116 P HA 0.237 nan 4.420 nan 0.000 0.279 116 P C -0.659 176.620 177.300 -0.034 0.000 1.239 116 P CA -0.178 62.914 63.100 -0.014 0.000 0.789 116 P CB 1.085 32.668 31.700 -0.195 0.000 0.933 117 S N 1.263 116.981 115.700 0.030 0.000 2.513 117 S HA 0.342 4.822 4.470 0.017 0.000 0.276 117 S C 0.261 174.752 174.600 -0.182 0.000 1.254 117 S CA -0.601 57.541 58.200 -0.097 0.000 1.053 117 S CB 0.518 63.728 63.200 0.017 0.000 0.958 117 S HN 0.228 nan 8.310 nan 0.000 0.491 118 V N 4.112 123.761 119.914 -0.443 0.000 2.459 118 V HA 0.604 4.734 4.120 0.017 0.000 0.295 118 V C -0.884 174.827 176.094 -0.638 0.000 1.029 118 V CA -0.595 61.506 62.300 -0.332 0.000 0.874 118 V CB 0.697 32.381 31.823 -0.231 0.000 0.985 118 V HN 0.784 nan 8.190 nan 0.000 0.438 119 F N 3.975 123.869 119.950 -0.092 0.000 2.565 119 F HA 0.652 5.188 4.527 0.014 0.000 0.313 119 F C -0.228 175.405 175.800 -0.279 0.000 1.091 119 F CA -0.595 57.268 58.000 -0.229 0.000 0.915 119 F CB 1.941 40.761 39.000 -0.301 0.000 1.208 119 F HN 0.293 nan 8.300 nan 0.000 0.453 120 I N 2.479 122.942 120.570 -0.177 0.000 2.530 120 I HA 0.554 4.734 4.170 0.017 0.000 0.297 120 I C -1.656 174.274 176.117 -0.313 0.000 1.011 120 I CA -0.781 60.485 61.300 -0.057 0.000 1.107 120 I CB 1.507 39.611 38.000 0.174 0.000 1.285 120 I HN 0.439 nan 8.210 nan 0.000 0.436 121 F N 7.169 127.239 119.950 0.200 0.000 2.477 121 F HA 0.514 5.054 4.527 0.022 0.000 0.335 121 F C -2.231 173.531 175.800 -0.064 0.000 1.130 121 F CA -2.250 55.775 58.000 0.041 0.000 0.948 121 F CB 1.194 40.218 39.000 0.040 0.000 1.154 121 F HN 0.245 nan 8.300 nan 0.000 0.439 122 P HA 0.171 nan 4.420 nan 0.000 0.272 122 P C -2.553 174.636 177.300 -0.185 0.000 1.240 122 P CA -1.256 61.568 63.100 -0.461 0.000 0.791 122 P CB -0.136 31.047 31.700 -0.862 0.000 0.978 123 P HA 0.017 nan 4.420 nan 0.000 0.271 123 P C -0.109 177.089 177.300 -0.170 0.000 1.216 123 P CA 0.109 63.056 63.100 -0.255 0.000 0.771 123 P CB 0.129 31.546 31.700 -0.472 0.000 0.864 124 S N 1.486 117.114 115.700 -0.120 0.000 2.566 124 S HA -0.027 4.453 4.470 0.017 0.000 0.280 124 S C 0.678 175.235 174.600 -0.072 0.000 1.343 124 S CA 0.062 58.213 58.200 -0.082 0.000 1.036 124 S CB 0.086 63.242 63.200 -0.073 0.000 0.866 124 S HN 0.329 nan 8.310 nan 0.000 0.526 125 D N 1.411 121.787 120.400 -0.041 0.000 2.219 125 D HA -0.076 4.574 4.640 0.017 0.000 0.205 125 D C 2.196 178.480 176.300 -0.027 0.000 0.970 125 D CA 1.566 55.553 54.000 -0.022 0.000 0.851 125 D CB -0.217 40.581 40.800 -0.004 0.000 0.943 125 D HN 0.713 nan 8.370 nan 0.000 0.488 126 S N 0.173 115.852 115.700 -0.034 0.000 2.370 126 S HA -0.312 4.169 4.470 0.017 0.000 0.226 126 S C 1.972 176.547 174.600 -0.042 0.000 1.033 126 S CA 1.023 59.202 58.200 -0.034 0.000 1.011 126 S CB -0.516 62.662 63.200 -0.036 0.000 0.852 126 S HN 0.294 nan 8.310 nan 0.000 0.457 127 Q N 1.053 120.818 119.800 -0.059 0.000 2.046 127 Q HA -0.006 4.344 4.340 0.017 0.000 0.200 127 Q C 2.237 178.200 176.000 -0.063 0.000 0.975 127 Q CA 1.351 57.112 55.803 -0.069 0.000 0.836 127 Q CB -0.327 28.352 28.738 -0.097 0.000 0.896 127 Q HN 0.609 nan 8.270 nan 0.000 0.428 128 L N 0.713 121.896 121.223 -0.067 0.000 2.129 128 L HA -0.235 4.115 4.340 0.017 0.000 0.212 128 L C 2.892 179.754 176.870 -0.014 0.000 1.087 128 L CA 1.717 56.533 54.840 -0.040 0.000 0.757 128 L CB -0.762 41.288 42.059 -0.015 0.000 0.896 128 L HN 0.251 nan 8.230 nan 0.000 0.434 129 K N 0.001 120.392 120.400 -0.016 0.000 2.209 129 K HA -0.114 4.216 4.320 0.017 0.000 0.204 129 K C 1.879 178.472 176.600 -0.012 0.000 1.048 129 K CA 1.539 57.821 56.287 -0.009 0.000 0.940 129 K CB -0.891 31.603 32.500 -0.010 0.000 0.729 129 K HN 0.551 nan 8.250 nan 0.000 0.451 130 S N -1.531 114.157 115.700 -0.020 0.000 2.618 130 S HA 0.433 4.913 4.470 0.017 0.000 0.242 130 S C 1.545 176.133 174.600 -0.020 0.000 0.972 130 S CA 0.581 58.769 58.200 -0.020 0.000 1.004 130 S CB -0.380 62.805 63.200 -0.025 0.000 0.778 130 S HN 1.497 nan 8.310 nan 0.000 0.459 131 G N 0.662 109.453 108.800 -0.015 0.000 2.205 131 G HA2 -0.264 3.707 3.960 0.017 0.000 0.261 131 G HA3 -0.264 3.707 3.960 0.017 0.000 0.261 131 G C 0.183 175.073 174.900 -0.016 0.000 0.980 131 G CA 0.397 45.492 45.100 -0.009 0.000 0.632 131 G HN 0.807 nan 8.290 nan 0.000 0.533 132 T N -0.222 114.310 114.554 -0.037 0.000 2.940 132 T HA 0.790 5.150 4.350 0.017 0.000 0.288 132 T C -0.134 174.502 174.700 -0.108 0.000 1.033 132 T CA 0.175 62.241 62.100 -0.056 0.000 1.033 132 T CB 2.295 71.128 68.868 -0.057 0.000 1.079 132 T HN 1.521 nan 8.240 nan 0.000 0.496 133 A N 1.594 124.326 122.820 -0.145 0.000 2.466 133 A HA 0.664 4.994 4.320 0.017 0.000 0.291 133 A C -0.152 177.273 177.584 -0.265 0.000 1.234 133 A CA -0.710 51.144 52.037 -0.305 0.000 0.752 133 A CB 0.708 19.446 19.000 -0.437 0.000 1.153 133 A HN 0.627 nan 8.150 nan 0.000 0.458 134 S N 1.009 116.566 115.700 -0.238 0.000 2.442 134 S HA 0.542 5.023 4.470 0.017 0.000 0.297 134 S C -0.162 174.336 174.600 -0.170 0.000 1.131 134 S CA -0.428 57.664 58.200 -0.180 0.000 1.092 134 S CB 1.299 64.428 63.200 -0.118 0.000 0.998 134 S HN 0.600 nan 8.310 nan 0.000 0.478 135 V N 4.271 124.089 119.914 -0.160 0.000 2.350 135 V HA 0.387 4.517 4.120 0.017 0.000 0.285 135 V C -0.283 175.891 176.094 0.133 0.000 1.014 135 V CA -0.726 61.565 62.300 -0.015 0.000 0.831 135 V CB 1.257 33.042 31.823 -0.063 0.000 1.000 135 V HN 0.641 nan 8.190 nan 0.000 0.433 136 V N 4.139 124.262 119.914 0.348 0.000 2.394 136 V HA 0.357 4.488 4.120 0.017 0.000 0.282 136 V C 0.109 176.599 176.094 0.660 0.000 1.031 136 V CA -0.396 62.181 62.300 0.461 0.000 0.881 136 V CB 1.609 33.624 31.823 0.320 0.000 0.982 136 V HN 1.007 nan 8.190 nan 0.000 0.451 137 c N 7.359 126.348 118.600 0.649 0.000 2.322 137 c HA 0.788 5.368 4.570 0.017 0.000 0.324 137 c C -0.457 173.832 174.090 0.331 0.000 1.284 137 c CA -0.664 55.891 56.329 0.375 0.000 1.606 137 c CB 0.363 42.903 42.510 0.049 0.000 2.251 137 c HN 0.853 nan 8.230 nan 0.000 0.502 138 L N 6.920 128.338 121.223 0.326 0.000 2.313 138 L HA 0.745 5.095 4.340 0.017 0.000 0.283 138 L C -1.226 175.813 176.870 0.281 0.000 1.013 138 L CA -0.128 54.919 54.840 0.345 0.000 0.816 138 L CB 1.294 43.630 42.059 0.463 0.000 1.236 138 L HN 0.588 nan 8.230 nan 0.000 0.419 139 L N 5.157 126.526 121.223 0.243 0.000 2.276 139 L HA 0.497 4.848 4.340 0.017 0.000 0.286 139 L C -0.361 176.745 176.870 0.393 0.000 1.024 139 L CA -0.019 54.944 54.840 0.204 0.000 0.826 139 L CB 0.921 42.983 42.059 0.006 0.000 1.211 139 L HN 0.614 nan 8.230 nan 0.000 0.422 140 N N 3.157 122.077 118.700 0.368 0.000 2.417 140 N HA 0.394 5.144 4.740 0.017 0.000 0.274 140 N C -0.854 174.832 175.510 0.293 0.000 0.987 140 N CA -0.259 52.993 53.050 0.337 0.000 0.912 140 N CB 0.582 39.290 38.487 0.367 0.000 1.177 140 N HN 0.397 nan 8.380 nan 0.000 0.490 141 N N 1.806 120.621 118.700 0.191 0.000 2.663 141 N HA -0.204 4.546 4.740 0.017 0.000 0.263 141 N C -1.460 174.137 175.510 0.146 0.000 1.109 141 N CA 0.817 53.916 53.050 0.082 0.000 0.701 141 N CB -1.558 36.976 38.487 0.078 0.000 0.879 141 N HN 0.489 nan 8.380 nan 0.000 0.550 142 F N -1.285 118.708 119.950 0.073 0.000 2.598 142 F HA 0.856 5.393 4.527 0.017 0.000 0.327 142 F C -0.469 175.496 175.800 0.275 0.000 1.057 142 F CA -1.367 56.652 58.000 0.032 0.000 0.957 142 F CB 1.468 40.295 39.000 -0.288 0.000 1.278 142 F HN 0.059 nan 8.300 nan 0.000 0.484 143 Y N 2.064 122.596 120.300 0.386 0.000 2.436 143 Y HA 0.499 5.059 4.550 0.016 0.000 0.327 143 Y C -2.969 173.222 175.900 0.486 0.000 1.138 143 Y CA -2.162 56.181 58.100 0.406 0.000 1.042 143 Y CB 2.394 40.977 38.460 0.205 0.000 1.302 143 Y HN 0.530 nan 8.280 nan 0.000 0.439 144 P HA 0.210 nan 4.420 nan 0.000 0.289 144 P C 0.127 177.410 177.300 -0.028 0.000 1.299 144 P CA -0.107 62.541 63.100 -0.753 0.000 0.766 144 P CB 1.142 32.468 31.700 -0.623 0.000 1.226 145 R N -0.522 119.799 120.500 -0.299 0.000 2.120 145 R HA -0.094 4.256 4.340 0.017 0.000 0.234 145 R C 0.079 176.427 176.300 0.080 0.000 1.123 145 R CA 1.106 56.983 56.100 -0.371 0.000 0.975 145 R CB -0.233 29.570 30.300 -0.829 0.000 0.866 145 R HN 0.477 nan 8.270 nan 0.000 0.446 146 E N 0.178 120.380 120.200 0.003 0.000 2.324 146 E HA 0.302 4.662 4.350 0.017 0.000 0.271 146 E C -1.006 175.618 176.600 0.039 0.000 1.028 146 E CA 0.250 56.649 56.400 -0.003 0.000 0.890 146 E CB 1.599 31.255 29.700 -0.075 0.000 1.004 146 E HN 0.353 nan 8.360 nan 0.000 0.431 147 A N 3.324 126.151 122.820 0.011 0.000 2.572 147 A HA 0.649 4.979 4.320 0.017 0.000 0.295 147 A C -1.145 176.401 177.584 -0.064 0.000 1.072 147 A CA -0.886 51.119 52.037 -0.052 0.000 0.691 147 A CB 1.490 20.320 19.000 -0.282 0.000 1.291 147 A HN 0.437 nan 8.150 nan 0.000 0.404 148 K N 1.229 121.584 120.400 -0.075 0.000 2.292 148 K HA 0.699 5.029 4.320 0.017 0.000 0.257 148 K C -1.574 174.977 176.600 -0.082 0.000 0.940 148 K CA -0.409 55.842 56.287 -0.059 0.000 0.811 148 K CB 1.707 34.178 32.500 -0.049 0.000 1.120 148 K HN 0.507 nan 8.250 nan 0.000 0.428 149 V N 4.046 123.922 119.914 -0.062 0.000 2.680 149 V HA 0.433 4.563 4.120 0.017 0.000 0.309 149 V C -0.930 175.120 176.094 -0.073 0.000 1.052 149 V CA -0.819 61.419 62.300 -0.103 0.000 0.908 149 V CB 1.806 33.579 31.823 -0.083 0.000 1.001 149 V HN 0.822 nan 8.190 nan 0.000 0.431 150 Q N 2.265 121.971 119.800 -0.156 0.000 2.315 150 Q HA 0.449 4.800 4.340 0.017 0.000 0.273 150 Q C -1.889 174.009 176.000 -0.170 0.000 1.053 150 Q CA -0.596 55.165 55.803 -0.070 0.000 0.817 150 Q CB 2.715 31.426 28.738 -0.045 0.000 1.326 150 Q HN 0.694 nan 8.270 nan 0.000 0.423 151 W N 1.420 122.727 121.300 0.012 0.000 2.516 151 W HA 0.498 5.167 4.660 0.015 0.000 0.343 151 W C -0.065 176.444 176.519 -0.017 0.000 1.094 151 W CA -0.414 56.943 57.345 0.020 0.000 1.250 151 W CB 1.466 30.960 29.460 0.056 0.000 1.308 151 W HN 0.306 nan 8.180 nan 0.000 0.588 152 K N 1.979 122.506 120.400 0.212 0.000 2.637 152 K HA 0.396 4.727 4.320 0.017 0.000 0.248 152 K C -1.527 175.046 176.600 -0.046 0.000 0.971 152 K CA -0.663 55.647 56.287 0.039 0.000 0.858 152 K CB 1.844 34.323 32.500 -0.036 0.000 1.170 152 K HN 0.147 nan 8.250 nan 0.000 0.443 153 V N 3.697 123.520 119.914 -0.151 0.000 2.318 153 V HA 0.113 4.244 4.120 0.017 0.000 0.271 153 V C -0.070 175.741 176.094 -0.472 0.000 1.030 153 V CA -0.478 61.562 62.300 -0.435 0.000 0.844 153 V CB 0.889 32.478 31.823 -0.391 0.000 1.015 153 V HN 0.862 nan 8.190 nan 0.000 0.460 154 D N 4.473 124.612 120.400 -0.435 0.000 2.699 154 D HA -0.204 4.446 4.640 0.017 0.000 0.239 154 D C 0.997 177.173 176.300 -0.208 0.000 1.136 154 D CA 1.068 54.891 54.000 -0.295 0.000 0.668 154 D CB -0.925 39.699 40.800 -0.294 0.000 1.060 154 D HN 0.843 nan 8.370 nan 0.000 0.429 155 N N -2.363 116.234 118.700 -0.173 0.000 2.909 155 N HA -0.238 4.512 4.740 0.017 0.000 0.242 155 N C -0.206 175.242 175.510 -0.103 0.000 0.975 155 N CA 1.309 54.289 53.050 -0.117 0.000 0.921 155 N CB -0.955 37.475 38.487 -0.094 0.000 1.112 155 N HN 0.563 nan 8.380 nan 0.000 0.581 156 A N 1.023 123.764 122.820 -0.131 0.000 2.366 156 A HA 0.510 4.840 4.320 0.017 0.000 0.322 156 A C 0.402 177.950 177.584 -0.060 0.000 1.397 156 A CA -0.470 51.505 52.037 -0.103 0.000 0.984 156 A CB 0.437 19.349 19.000 -0.147 0.000 1.149 156 A HN 0.292 nan 8.150 nan 0.000 0.540 157 L N 2.537 123.742 121.223 -0.030 0.000 2.601 157 L HA 0.037 4.387 4.340 0.017 0.000 0.277 157 L C 0.169 177.056 176.870 0.029 0.000 1.219 157 L CA 1.076 55.920 54.840 0.006 0.000 0.915 157 L CB 0.125 42.184 42.059 0.001 0.000 1.160 157 L HN 0.668 nan 8.230 nan 0.000 0.494 158 Q N 3.437 123.285 119.800 0.080 0.000 2.222 158 Q HA 0.497 4.848 4.340 0.017 0.000 0.252 158 Q C -0.641 175.413 176.000 0.090 0.000 0.926 158 Q CA -0.313 55.546 55.803 0.093 0.000 0.899 158 Q CB 1.750 30.583 28.738 0.157 0.000 1.250 158 Q HN 0.721 nan 8.270 nan 0.000 0.441 159 S N -0.894 114.843 115.700 0.063 0.000 2.548 159 S HA 0.557 5.037 4.470 0.017 0.000 0.276 159 S C 0.462 175.087 174.600 0.042 0.000 1.129 159 S CA 0.422 58.654 58.200 0.054 0.000 0.931 159 S CB 1.052 64.275 63.200 0.038 0.000 1.068 159 S HN 0.875 nan 8.310 nan 0.000 0.480 160 G N 3.965 112.791 108.800 0.043 0.000 2.220 160 G HA2 -0.307 3.664 3.960 0.017 0.000 0.269 160 G HA3 -0.307 3.664 3.960 0.017 0.000 0.269 160 G C 0.336 175.248 174.900 0.019 0.000 0.977 160 G CA 0.869 45.988 45.100 0.031 0.000 0.634 160 G HN 1.245 nan 8.290 nan 0.000 0.539 161 N N 0.125 118.832 118.700 0.011 0.000 2.275 161 N HA 0.344 5.094 4.740 0.017 0.000 0.236 161 N C 0.330 175.797 175.510 -0.072 0.000 1.154 161 N CA 0.729 53.766 53.050 -0.021 0.000 0.866 161 N CB 0.185 38.660 38.487 -0.019 0.000 1.093 161 N HN 0.902 nan 8.380 nan 0.000 0.515 162 S N -1.010 114.668 115.700 -0.036 0.000 2.632 162 S HA 0.589 5.069 4.470 0.017 0.000 0.289 162 S C -0.908 173.710 174.600 0.031 0.000 1.115 162 S CA -0.801 57.370 58.200 -0.050 0.000 0.889 162 S CB 2.286 65.475 63.200 -0.019 0.000 1.116 162 S HN 0.132 nan 8.310 nan 0.000 0.486 163 Q N 0.332 120.162 119.800 0.050 0.000 2.323 163 Q HA 0.458 4.809 4.340 0.017 0.000 0.271 163 Q C -1.356 174.708 176.000 0.107 0.000 1.048 163 Q CA -0.489 55.354 55.803 0.066 0.000 0.792 163 Q CB 2.726 31.486 28.738 0.038 0.000 1.280 163 Q HN 0.730 nan 8.270 nan 0.000 0.441 164 E N 0.906 121.170 120.200 0.105 0.000 2.195 164 E HA 0.553 4.913 4.350 0.017 0.000 0.271 164 E C -1.174 175.487 176.600 0.102 0.000 0.923 164 E CA -0.439 56.034 56.400 0.122 0.000 0.790 164 E CB 2.242 32.014 29.700 0.121 0.000 1.155 164 E HN 0.321 nan 8.360 nan 0.000 0.402 165 S N 1.658 117.427 115.700 0.115 0.000 2.540 165 S HA 0.553 5.034 4.470 0.017 0.000 0.275 165 S C -1.471 173.204 174.600 0.126 0.000 1.123 165 S CA -0.612 57.649 58.200 0.102 0.000 0.907 165 S CB 1.295 64.546 63.200 0.085 0.000 1.081 165 S HN 0.215 nan 8.310 nan 0.000 0.476 166 V N 3.642 123.626 119.914 0.116 0.000 2.709 166 V HA 0.569 4.699 4.120 0.017 0.000 0.308 166 V C 0.461 176.630 176.094 0.125 0.000 1.062 166 V CA -0.815 61.569 62.300 0.139 0.000 0.901 166 V CB 1.913 33.810 31.823 0.123 0.000 1.003 166 V HN 1.022 nan 8.190 nan 0.000 0.425 167 T N 0.696 115.329 114.554 0.132 0.000 2.849 167 T HA 0.435 4.795 4.350 0.017 0.000 0.284 167 T C 0.006 174.798 174.700 0.154 0.000 1.004 167 T CA -0.661 61.502 62.100 0.106 0.000 1.021 167 T CB 1.015 69.919 68.868 0.061 0.000 1.013 167 T HN 0.566 nan 8.240 nan 0.000 0.527 168 E N 0.796 121.053 120.200 0.096 0.000 2.392 168 E HA 0.060 4.421 4.350 0.017 0.000 0.259 168 E C 0.238 176.816 176.600 -0.036 0.000 1.108 168 E CA -0.201 56.254 56.400 0.091 0.000 0.916 168 E CB 0.478 30.210 29.700 0.053 0.000 0.989 168 E HN 0.743 nan 8.360 nan 0.000 0.432 169 Q N 1.421 121.137 119.800 -0.139 0.000 2.263 169 Q HA -0.094 4.256 4.340 0.017 0.000 0.289 169 Q C -0.599 175.228 176.000 -0.288 0.000 1.061 169 Q CA 0.287 55.795 55.803 -0.492 0.000 0.927 169 Q CB 0.379 28.864 28.738 -0.421 0.000 1.154 169 Q HN 0.315 nan 8.270 nan 0.000 0.378 170 D N 1.218 121.429 120.400 -0.315 0.000 2.424 170 D HA -0.027 4.623 4.640 0.017 0.000 0.244 170 D C 0.791 176.992 176.300 -0.166 0.000 1.134 170 D CA 0.537 54.423 54.000 -0.189 0.000 0.881 170 D CB 0.906 41.606 40.800 -0.166 0.000 1.191 170 D HN 0.601 nan 8.370 nan 0.000 0.445 171 S N 1.991 117.626 115.700 -0.108 0.000 2.428 171 S HA -0.121 4.360 4.470 0.017 0.000 0.230 171 S C 1.938 176.486 174.600 -0.088 0.000 1.014 171 S CA 1.038 59.187 58.200 -0.085 0.000 0.957 171 S CB -0.323 62.850 63.200 -0.045 0.000 0.784 171 S HN 0.524 nan 8.310 nan 0.000 0.499 172 K N 1.943 122.291 120.400 -0.086 0.000 2.141 172 K HA 0.114 4.444 4.320 0.017 0.000 0.202 172 K C 1.511 178.055 176.600 -0.093 0.000 1.045 172 K CA 1.121 57.364 56.287 -0.074 0.000 0.971 172 K CB -0.935 31.533 32.500 -0.053 0.000 0.795 172 K HN 0.696 nan 8.250 nan 0.000 0.459 173 D N -1.683 118.651 120.400 -0.109 0.000 2.433 173 D HA 0.135 4.785 4.640 0.017 0.000 0.211 173 D C -0.034 176.161 176.300 -0.175 0.000 1.114 173 D CA 0.689 54.618 54.000 -0.118 0.000 0.837 173 D CB 0.259 41.011 40.800 -0.079 0.000 0.984 173 D HN 0.123 nan 8.370 nan 0.000 0.505 174 S N -0.607 114.959 115.700 -0.224 0.000 3.521 174 S HA -0.184 4.296 4.470 0.017 0.000 0.328 174 S C 0.590 174.986 174.600 -0.341 0.000 1.165 174 S CA 1.093 59.105 58.200 -0.314 0.000 0.941 174 S CB -2.658 60.328 63.200 -0.357 0.000 0.951 174 S HN 0.849 nan 8.310 nan 0.000 0.539 175 T N -1.523 112.854 114.554 -0.294 0.000 2.923 175 T HA 0.758 5.118 4.350 0.017 0.000 0.281 175 T C -0.282 174.107 174.700 -0.518 0.000 0.995 175 T CA -0.652 61.295 62.100 -0.254 0.000 0.985 175 T CB 0.993 69.792 68.868 -0.115 0.000 1.114 175 T HN 0.176 nan 8.240 nan 0.000 0.548 176 Y N -0.763 119.295 120.300 -0.403 0.000 2.549 176 Y HA 0.652 5.212 4.550 0.016 0.000 0.339 176 Y C 0.459 175.967 175.900 -0.652 0.000 1.053 176 Y CA -0.904 56.871 58.100 -0.542 0.000 1.105 176 Y CB 2.521 40.548 38.460 -0.722 0.000 1.258 176 Y HN 0.746 nan 8.280 nan 0.000 0.478 177 S N 1.844 117.470 115.700 -0.124 0.000 2.568 177 S HA 0.718 5.199 4.470 0.017 0.000 0.293 177 S C -1.643 173.115 174.600 0.263 0.000 1.089 177 S CA -0.807 57.453 58.200 0.099 0.000 0.945 177 S CB 1.862 65.132 63.200 0.117 0.000 1.077 177 S HN 0.573 nan 8.310 nan 0.000 0.485 178 L N 2.239 123.723 121.223 0.435 0.000 2.408 178 L HA 0.729 5.079 4.340 0.017 0.000 0.268 178 L C -0.726 176.299 176.870 0.258 0.000 0.986 178 L CA -0.341 54.703 54.840 0.339 0.000 0.820 178 L CB 1.961 44.255 42.059 0.392 0.000 1.303 178 L HN 0.790 nan 8.230 nan 0.000 0.411 179 S N 2.103 117.930 115.700 0.211 0.000 2.451 179 S HA 0.637 5.117 4.470 0.017 0.000 0.301 179 S C -0.563 174.170 174.600 0.223 0.000 1.116 179 S CA -0.582 57.747 58.200 0.215 0.000 1.093 179 S CB 1.713 65.017 63.200 0.174 0.000 1.017 179 S HN 0.626 nan 8.310 nan 0.000 0.482 180 S N 2.212 118.088 115.700 0.294 0.000 2.478 180 S HA 0.641 5.121 4.470 0.017 0.000 0.312 180 S C -0.858 174.029 174.600 0.479 0.000 1.094 180 S CA -0.451 57.982 58.200 0.389 0.000 1.081 180 S CB 0.858 64.347 63.200 0.483 0.000 1.007 180 S HN 0.799 nan 8.310 nan 0.000 0.475 181 T N 5.627 120.332 114.554 0.252 0.000 2.833 181 T HA 0.352 4.712 4.350 0.017 0.000 0.297 181 T C -0.703 173.876 174.700 -0.202 0.000 1.015 181 T CA -0.383 61.756 62.100 0.066 0.000 0.963 181 T CB 0.796 69.689 68.868 0.042 0.000 0.955 181 T HN 0.578 nan 8.240 nan 0.000 0.449 182 L N 4.135 124.973 121.223 -0.641 0.000 2.278 182 L HA 0.489 4.839 4.340 0.017 0.000 0.287 182 L C 0.371 177.012 176.870 -0.381 0.000 1.072 182 L CA 0.299 54.680 54.840 -0.765 0.000 0.819 182 L CB 0.875 42.047 42.059 -1.479 0.000 1.176 182 L HN 0.539 nan 8.230 nan 0.000 0.435 183 T N 6.457 120.879 114.554 -0.219 0.000 2.749 183 T HA 0.591 4.951 4.350 0.017 0.000 0.287 183 T C -0.388 174.265 174.700 -0.080 0.000 0.970 183 T CA -0.433 61.587 62.100 -0.132 0.000 0.980 183 T CB 0.010 68.826 68.868 -0.087 0.000 0.924 183 T HN 0.505 nan 8.240 nan 0.000 0.456 184 L N 2.774 123.967 121.223 -0.051 0.000 2.283 184 L HA 0.603 4.953 4.340 0.017 0.000 0.259 184 L C 0.622 177.503 176.870 0.019 0.000 1.027 184 L CA -1.290 53.564 54.840 0.022 0.000 0.828 184 L CB 1.992 44.124 42.059 0.121 0.000 1.380 184 L HN 0.552 nan 8.230 nan 0.000 0.425 185 S N 0.003 115.731 115.700 0.047 0.000 2.600 185 S HA 0.048 4.528 4.470 0.017 0.000 0.265 185 S C 0.980 175.623 174.600 0.071 0.000 1.325 185 S CA -0.040 58.184 58.200 0.041 0.000 1.002 185 S CB 0.937 64.160 63.200 0.039 0.000 0.921 185 S HN 0.714 nan 8.310 nan 0.000 0.554 186 K N 1.449 121.883 120.400 0.055 0.000 2.025 186 K HA -0.060 4.270 4.320 0.017 0.000 0.207 186 K C 2.027 178.700 176.600 0.122 0.000 1.049 186 K CA 1.378 57.719 56.287 0.089 0.000 0.933 186 K CB -0.666 31.865 32.500 0.051 0.000 0.714 186 K HN 0.699 nan 8.250 nan 0.000 0.438 187 A N 0.997 123.859 122.820 0.069 0.000 2.014 187 A HA -0.114 4.216 4.320 0.017 0.000 0.218 187 A C 1.452 179.047 177.584 0.019 0.000 1.163 187 A CA 1.631 53.691 52.037 0.039 0.000 0.652 187 A CB -0.293 18.716 19.000 0.015 0.000 0.808 187 A HN 0.345 nan 8.150 nan 0.000 0.449 188 D N -1.691 118.739 120.400 0.051 0.000 2.144 188 D HA -0.116 4.535 4.640 0.017 0.000 0.200 188 D C 1.599 177.981 176.300 0.136 0.000 0.978 188 D CA 1.230 55.259 54.000 0.048 0.000 0.833 188 D CB -0.355 40.508 40.800 0.105 0.000 0.961 188 D HN 0.568 nan 8.370 nan 0.000 0.470 189 Y N 1.443 121.800 120.300 0.095 0.000 2.242 189 Y HA -0.075 4.485 4.550 0.016 0.000 0.291 189 Y C 1.524 177.531 175.900 0.178 0.000 1.137 189 Y CA 1.383 59.591 58.100 0.180 0.000 1.181 189 Y CB 0.088 38.580 38.460 0.054 0.000 0.989 189 Y HN -0.060 nan 8.280 nan 0.000 0.527 190 E N -1.051 119.179 120.200 0.050 0.000 2.465 190 E HA -0.035 4.326 4.350 0.017 0.000 0.191 190 E C 1.802 178.354 176.600 -0.080 0.000 1.053 190 E CA -0.017 56.354 56.400 -0.047 0.000 0.869 190 E CB 0.337 30.059 29.700 0.037 0.000 0.977 190 E HN 0.110 nan 8.360 nan 0.000 0.483 191 K N -0.696 119.612 120.400 -0.154 0.000 2.211 191 K HA 0.097 4.428 4.320 0.017 0.000 0.201 191 K C 0.367 176.794 176.600 -0.289 0.000 1.052 191 K CA 0.710 56.832 56.287 -0.275 0.000 0.973 191 K CB 0.035 32.267 32.500 -0.447 0.000 0.766 191 K HN 0.335 nan 8.250 nan 0.000 0.466 192 H N -1.399 117.656 119.070 -0.025 0.000 2.615 192 H HA 0.450 5.016 4.556 0.016 0.000 0.346 192 H C 1.026 176.288 175.328 -0.109 0.000 1.200 192 H CA -0.761 55.222 56.048 -0.108 0.000 1.264 192 H CB 1.760 31.394 29.762 -0.212 0.000 1.699 192 H HN -0.134 nan 8.280 nan 0.000 0.567 193 K N 0.021 120.391 120.400 -0.050 0.000 2.363 193 K HA 0.212 4.543 4.320 0.017 0.000 0.215 193 K C -0.637 175.896 176.600 -0.111 0.000 1.179 193 K CA 0.223 56.492 56.287 -0.030 0.000 0.856 193 K CB 0.410 32.895 32.500 -0.025 0.000 1.371 193 K HN 0.329 nan 8.250 nan 0.000 0.455 194 V N 3.373 123.126 119.914 -0.269 0.000 2.368 194 V HA 0.277 4.407 4.120 0.017 0.000 0.266 194 V C -1.088 174.713 176.094 -0.488 0.000 1.045 194 V CA -0.533 61.602 62.300 -0.275 0.000 0.899 194 V CB 0.183 31.900 31.823 -0.177 0.000 1.006 194 V HN 0.156 nan 8.190 nan 0.000 0.470 195 Y N 3.315 123.363 120.300 -0.419 0.000 2.434 195 Y HA 0.671 5.229 4.550 0.013 0.000 0.341 195 Y C 0.517 176.282 175.900 -0.224 0.000 0.965 195 Y CA -0.492 57.406 58.100 -0.337 0.000 1.205 195 Y CB 1.450 39.555 38.460 -0.592 0.000 1.121 195 Y HN 0.666 nan 8.280 nan 0.000 0.507 196 A N 2.659 125.486 122.820 0.012 0.000 2.303 196 A HA 0.548 4.878 4.320 0.017 0.000 0.320 196 A C -0.868 176.607 177.584 -0.181 0.000 1.192 196 A CA -0.712 51.287 52.037 -0.065 0.000 0.821 196 A CB 0.433 19.378 19.000 -0.091 0.000 1.188 196 A HN 0.873 nan 8.150 nan 0.000 0.492 197 c N 2.985 121.354 118.600 -0.384 0.000 2.285 197 c HA 0.692 5.272 4.570 0.017 0.000 0.335 197 c C -0.008 173.840 174.090 -0.404 0.000 1.267 197 c CA -0.316 55.572 56.329 -0.734 0.000 1.762 197 c CB -0.387 41.567 42.510 -0.927 0.000 2.365 197 c HN 0.904 nan 8.230 nan 0.000 0.527 198 E N 4.635 124.618 120.200 -0.361 0.000 2.199 198 E HA 0.666 5.027 4.350 0.017 0.000 0.265 198 E C -1.593 174.882 176.600 -0.207 0.000 0.882 198 E CA -0.480 55.785 56.400 -0.225 0.000 0.759 198 E CB 1.758 31.359 29.700 -0.164 0.000 1.148 198 E HN 0.620 nan 8.360 nan 0.000 0.412 199 V N 3.534 123.345 119.914 -0.172 0.000 2.540 199 V HA 0.420 4.551 4.120 0.017 0.000 0.302 199 V C -0.339 175.688 176.094 -0.113 0.000 1.035 199 V CA -0.625 61.580 62.300 -0.157 0.000 0.873 199 V CB 2.060 33.773 31.823 -0.183 0.000 0.992 199 V HN 0.770 nan 8.190 nan 0.000 0.428 200 T N 4.431 118.929 114.554 -0.094 0.000 2.807 200 T HA 0.599 4.959 4.350 0.017 0.000 0.279 200 T C -0.957 173.731 174.700 -0.020 0.000 0.993 200 T CA -0.353 61.712 62.100 -0.058 0.000 0.970 200 T CB 0.717 69.549 68.868 -0.061 0.000 0.950 200 T HN 0.787 nan 8.240 nan 0.000 0.441 201 H N 1.595 120.592 119.070 -0.123 0.000 3.079 201 H HA 0.183 4.750 4.556 0.017 0.000 0.356 201 H C 0.471 175.761 175.328 -0.064 0.000 1.221 201 H CA -0.428 55.547 56.048 -0.122 0.000 1.185 201 H CB 2.003 31.659 29.762 -0.178 0.000 1.882 201 H HN 0.696 nan 8.280 nan 0.000 0.543 202 Q N 2.359 121.851 119.800 -0.512 0.000 2.197 202 Q HA -0.100 4.250 4.340 0.017 0.000 0.207 202 Q C 1.274 177.238 176.000 -0.060 0.000 0.984 202 Q CA 2.068 57.707 55.803 -0.273 0.000 0.869 202 Q CB -0.146 28.396 28.738 -0.328 0.000 0.906 202 Q HN 0.804 nan 8.270 nan 0.000 0.426 203 G N -0.133 108.751 108.800 0.140 0.000 2.880 203 G HA2 0.125 4.095 3.960 0.017 0.000 0.209 203 G HA3 0.125 4.095 3.960 0.017 0.000 0.209 203 G C 0.282 175.275 174.900 0.155 0.000 1.157 203 G CA -0.292 44.944 45.100 0.228 0.000 0.779 203 G HN 0.157 nan 8.290 nan 0.000 0.539 204 L N 1.863 123.167 121.223 0.134 0.000 2.265 204 L HA 0.201 4.552 4.340 0.017 0.000 0.288 204 L C 1.780 178.661 176.870 0.018 0.000 1.058 204 L CA -0.480 54.391 54.840 0.051 0.000 0.809 204 L CB 1.828 43.903 42.059 0.026 0.000 1.179 204 L HN 0.191 nan 8.230 nan 0.000 0.429 205 S N 0.621 116.326 115.700 0.008 0.000 2.447 205 S HA -0.018 4.463 4.470 0.017 0.000 0.233 205 S C 0.652 175.244 174.600 -0.013 0.000 1.006 205 S CA 0.412 58.611 58.200 -0.002 0.000 0.957 205 S CB -0.112 63.087 63.200 -0.001 0.000 0.773 205 S HN 0.721 nan 8.310 nan 0.000 0.507 206 S N -0.217 115.473 115.700 -0.018 0.000 2.565 206 S HA 0.647 5.127 4.470 0.017 0.000 0.269 206 S C -3.554 171.024 174.600 -0.036 0.000 1.153 206 S CA -1.582 56.602 58.200 -0.027 0.000 0.835 206 S CB 0.624 63.807 63.200 -0.027 0.000 1.122 206 S HN 0.026 nan 8.310 nan 0.000 0.462 207 P HA 0.290 nan 4.420 nan 0.000 0.267 207 P C -0.940 176.318 177.300 -0.070 0.000 1.205 207 P CA -0.290 62.774 63.100 -0.059 0.000 0.765 207 P CB 0.382 32.044 31.700 -0.063 0.000 0.828 208 V N 4.379 124.242 119.914 -0.086 0.000 2.465 208 V HA 0.258 4.388 4.120 0.017 0.000 0.279 208 V C 0.381 176.402 176.094 -0.122 0.000 1.045 208 V CA 0.185 62.424 62.300 -0.102 0.000 0.938 208 V CB 1.306 33.060 31.823 -0.116 0.000 0.986 208 V HN 0.530 nan 8.190 nan 0.000 0.467 209 T N 5.677 120.163 114.554 -0.114 0.000 2.833 209 T HA 0.394 4.754 4.350 0.017 0.000 0.297 209 T C -0.338 174.294 174.700 -0.114 0.000 1.015 209 T CA -0.818 61.209 62.100 -0.122 0.000 0.963 209 T CB 0.814 69.622 68.868 -0.099 0.000 0.955 209 T HN 0.369 nan 8.240 nan 0.000 0.449 210 K N 2.684 123.004 120.400 -0.133 0.000 2.156 210 K HA 0.740 5.070 4.320 0.017 0.000 0.271 210 K C 0.169 176.740 176.600 -0.049 0.000 0.995 210 K CA -0.476 55.754 56.287 -0.095 0.000 0.890 210 K CB 1.727 34.156 32.500 -0.119 0.000 1.073 210 K HN 0.800 nan 8.250 nan 0.000 0.454 211 S N 1.282 116.996 115.700 0.023 0.000 2.656 211 S HA 0.833 5.313 4.470 0.017 0.000 0.273 211 S C -1.036 173.691 174.600 0.211 0.000 1.168 211 S CA -0.930 57.308 58.200 0.064 0.000 0.817 211 S CB 1.226 64.413 63.200 -0.021 0.000 1.146 211 S HN 0.486 nan 8.310 nan 0.000 0.475 212 F N -0.896 119.135 119.950 0.135 0.000 2.668 212 F HA 0.756 5.288 4.527 0.008 0.000 0.309 212 F C -1.651 174.257 175.800 0.181 0.000 1.117 212 F CA -1.027 57.055 58.000 0.137 0.000 0.951 212 F CB 0.870 39.955 39.000 0.141 0.000 1.323 212 F HN 0.520 nan 8.300 nan 0.000 0.451 213 N N 2.251 121.147 118.700 0.326 0.000 2.399 213 N HA 0.387 5.137 4.740 0.017 0.000 0.295 213 N C -0.786 174.969 175.510 0.409 0.000 1.048 213 N CA -0.719 52.474 53.050 0.238 0.000 0.886 213 N CB 2.259 40.825 38.487 0.132 0.000 1.185 213 N HN 0.765 nan 8.380 nan 0.000 0.487 214 R N 0.000 120.704 120.500 0.340 0.000 2.786 214 R HA 0.000 4.350 4.340 0.017 0.000 0.208 214 R CA 0.000 56.261 56.100 0.269 0.000 0.921 214 R CB 0.000 30.334 30.300 0.056 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535