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 1kq4_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIDILDKGFV ELVDVXGNDL SAVRAARVSF XXXXXXEERD RHLIEYLXKH DATA SEQUENCE GHETPFEHIV FTFHVKAPIF VARQWFRHRI ASYNELSGRY SXXXYEFYIP DATA SEQUENCE SPERLEGYKT TIPPERVTEK ISEIVDKAYR TYLELIESGV PREVARIVLP DATA SEQUENCE LNLYTRFFWT VNARSLXNFL NLRADSHAQW EIQQYALAIA RIFKEKCPWT DATA SEQUENCE FEAFLKYAYK GDILKEVQV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.041 0.000 0.988 2 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 2 K CB 0.000 32.386 32.500 -0.190 0.000 1.064 3 I N 3.596 124.171 120.570 0.009 0.000 2.362 3 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 3 I C -0.276 175.858 176.117 0.028 0.000 0.994 3 I CA -0.930 60.375 61.300 0.009 0.000 1.158 3 I CB 1.544 39.549 38.000 0.009 0.000 1.315 3 I HN 0.457 nan 8.210 nan 0.000 0.451 4 D N 7.275 127.680 120.400 0.009 0.000 2.351 4 D HA 0.343 4.983 4.640 -0.000 0.000 0.251 4 D C -0.175 176.092 176.300 -0.056 0.000 1.137 4 D CA 0.223 54.237 54.000 0.024 0.000 0.879 4 D CB 1.845 42.656 40.800 0.019 0.000 1.181 4 D HN 0.175 nan 8.370 nan 0.000 0.448 5 I N 2.879 123.379 120.570 -0.116 0.000 2.608 5 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 5 I C 1.069 177.095 176.117 -0.151 0.000 1.049 5 I CA -0.586 60.535 61.300 -0.299 0.000 1.063 5 I CB 1.384 38.868 38.000 -0.861 0.000 1.248 5 I HN 0.481 nan 8.210 nan 0.000 0.424 6 L N 2.833 123.999 121.223 -0.095 0.000 7.382 6 L HA -0.340 4.000 4.340 -0.000 0.000 0.055 6 L C 1.202 178.197 176.870 0.208 0.000 1.434 6 L CA 1.343 56.247 54.840 0.106 0.000 1.563 6 L CB -0.855 41.217 42.059 0.023 0.000 2.813 6 L HN 0.799 nan 8.230 nan 0.000 1.135 7 D N -0.755 119.855 120.400 0.351 0.000 2.271 7 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 7 D C 1.185 177.562 176.300 0.128 0.000 0.967 7 D CA 1.657 55.819 54.000 0.269 0.000 0.867 7 D CB 0.083 41.090 40.800 0.344 0.000 0.960 7 D HN 0.635 nan 8.370 nan 0.000 0.509 8 K N -0.517 119.896 120.400 0.021 0.000 2.603 8 K HA 0.299 4.619 4.320 -0.000 0.000 0.202 8 K C 0.691 177.018 176.600 -0.455 0.000 1.279 8 K CA -0.065 56.063 56.287 -0.266 0.000 1.056 8 K CB 2.092 34.327 32.500 -0.442 0.000 1.062 8 K HN 0.084 nan 8.250 nan 0.000 0.606 9 G N 0.986 109.649 108.800 -0.229 0.000 2.557 9 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 9 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 9 G C -0.424 174.463 174.900 -0.022 0.000 1.237 9 G CA -0.427 44.598 45.100 -0.125 0.000 0.978 9 G HN 0.175 nan 8.290 nan 0.000 0.498 10 F N -3.345 116.601 119.950 -0.006 0.000 2.770 10 F HA 0.612 5.139 4.527 -0.000 0.000 0.313 10 F C -1.526 174.269 175.800 -0.009 0.000 1.154 10 F CA -1.435 56.522 58.000 -0.072 0.000 0.923 10 F CB 1.486 40.415 39.000 -0.119 0.000 1.301 10 F HN 0.452 nan 8.300 nan 0.000 0.449 11 V N 1.302 121.436 119.914 0.367 0.000 2.525 11 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 11 V C -1.089 175.177 176.094 0.287 0.000 1.034 11 V CA -0.432 62.048 62.300 0.300 0.000 0.863 11 V CB 1.575 33.533 31.823 0.224 0.000 0.999 11 V HN 0.847 nan 8.190 nan 0.000 0.423 12 E N 3.835 124.208 120.200 0.288 0.000 2.234 12 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 12 E C -1.478 175.220 176.600 0.164 0.000 0.877 12 E CA -0.944 55.540 56.400 0.140 0.000 0.758 12 E CB 2.131 31.826 29.700 -0.009 0.000 1.170 12 E HN 0.577 nan 8.360 nan 0.000 0.415 13 L N 5.783 127.056 121.223 0.083 0.000 2.313 13 L HA 0.161 4.501 4.340 -0.000 0.000 0.282 13 L C -0.023 176.765 176.870 -0.136 0.000 1.092 13 L CA 0.363 55.158 54.840 -0.074 0.000 0.831 13 L CB 1.264 43.275 42.059 -0.080 0.000 1.159 13 L HN 0.648 nan 8.230 nan 0.000 0.442 14 V N 3.208 122.985 119.914 -0.228 0.000 2.426 14 V HA 0.201 4.321 4.120 -0.000 0.000 0.242 14 V C 0.447 176.437 176.094 -0.174 0.000 1.036 14 V CA 0.994 63.163 62.300 -0.219 0.000 1.044 14 V CB -0.273 31.333 31.823 -0.362 0.000 0.688 14 V HN 0.881 nan 8.190 nan 0.000 0.462 15 D N -2.450 117.820 120.400 -0.217 0.000 2.622 15 D HA 0.580 5.220 4.640 -0.000 0.000 0.255 15 D C -1.370 174.775 176.300 -0.259 0.000 1.246 15 D CA -0.013 53.874 54.000 -0.189 0.000 0.795 15 D CB 2.670 43.385 40.800 -0.141 0.000 1.369 15 D HN -0.096 nan 8.370 nan 0.000 0.425 19 N N -2.251 116.382 118.700 -0.112 0.000 3.526 19 N HA 0.303 5.043 4.740 -0.000 0.000 0.328 19 N C 0.154 175.646 175.510 -0.031 0.000 1.601 19 N CA -0.156 52.838 53.050 -0.093 0.000 0.834 19 N CB 0.155 38.557 38.487 -0.142 0.000 1.983 19 N HN 0.245 nan 8.380 nan 0.000 0.579 20 D N -0.069 120.296 120.400 -0.058 0.000 2.158 20 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 20 D C 1.587 177.936 176.300 0.082 0.000 0.995 20 D CA 1.191 55.224 54.000 0.055 0.000 0.846 20 D CB -0.080 40.691 40.800 -0.047 0.000 0.941 20 D HN 0.398 nan 8.370 nan 0.000 0.456 21 L N 0.745 121.962 121.223 -0.011 0.000 2.201 21 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 21 L C 2.490 179.333 176.870 -0.046 0.000 1.105 21 L CA 0.502 55.348 54.840 0.010 0.000 0.775 21 L CB -0.218 41.832 42.059 -0.016 0.000 0.913 21 L HN -0.067 nan 8.230 nan 0.000 0.440 22 S N 0.209 115.873 115.700 -0.060 0.000 2.383 22 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 22 S C 2.186 176.717 174.600 -0.115 0.000 1.030 22 S CA 1.317 59.457 58.200 -0.099 0.000 1.002 22 S CB -0.218 62.943 63.200 -0.066 0.000 0.829 22 S HN 0.531 nan 8.310 nan 0.000 0.467 23 A N 0.910 123.689 122.820 -0.068 0.000 1.929 23 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 23 A C 2.307 179.760 177.584 -0.218 0.000 1.176 23 A CA 1.089 53.011 52.037 -0.191 0.000 0.628 23 A CB -0.691 18.138 19.000 -0.286 0.000 0.816 23 A HN 0.339 nan 8.150 nan 0.000 0.444 24 V N -0.007 119.848 119.914 -0.099 0.000 2.358 24 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 24 V C 2.628 178.644 176.094 -0.130 0.000 1.047 24 V CA 2.175 64.433 62.300 -0.071 0.000 1.035 24 V CB -0.784 31.059 31.823 0.034 0.000 0.658 24 V HN 0.510 nan 8.190 nan 0.000 0.452 25 R N -0.097 120.301 120.500 -0.170 0.000 2.073 25 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 25 R C 2.457 178.581 176.300 -0.293 0.000 1.134 25 R CA 1.581 57.528 56.100 -0.256 0.000 0.952 25 R CB -0.617 29.457 30.300 -0.377 0.000 0.850 25 R HN 0.539 nan 8.270 nan 0.000 0.433 26 A N 1.068 123.683 122.820 -0.343 0.000 1.902 26 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 26 A C 2.360 179.772 177.584 -0.287 0.000 1.181 26 A CA 1.773 53.547 52.037 -0.438 0.000 0.623 26 A CB -0.696 17.918 19.000 -0.643 0.000 0.818 26 A HN 0.431 nan 8.150 nan 0.000 0.443 27 A N -0.237 122.432 122.820 -0.252 0.000 1.908 27 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 27 A C 2.234 179.757 177.584 -0.101 0.000 1.181 27 A CA 1.684 53.606 52.037 -0.191 0.000 0.627 27 A CB -0.421 18.456 19.000 -0.204 0.000 0.818 27 A HN 0.556 nan 8.150 nan 0.000 0.445 28 R N -1.636 118.799 120.500 -0.109 0.000 2.240 28 R HA 0.209 4.549 4.340 -0.000 0.000 0.203 28 R C 0.032 176.289 176.300 -0.072 0.000 1.011 28 R CA 0.509 56.565 56.100 -0.072 0.000 1.007 28 R CB 0.048 30.311 30.300 -0.063 0.000 0.911 28 R HN 0.238 nan 8.270 nan 0.000 0.468 29 V N 1.461 121.306 119.914 -0.116 0.000 5.961 29 V HA -0.283 3.837 4.120 -0.000 0.000 0.311 29 V C -0.410 175.641 176.094 -0.071 0.000 0.552 29 V CA 1.180 63.415 62.300 -0.108 0.000 0.641 29 V CB -2.459 29.328 31.823 -0.060 0.000 0.286 29 V HN 0.626 nan 8.190 nan 0.000 0.939 30 S N -1.644 113.993 115.700 -0.106 0.000 2.660 30 S HA 0.828 5.297 4.470 -0.000 0.000 0.264 30 S C -1.022 173.528 174.600 -0.084 0.000 1.131 30 S CA -0.869 57.332 58.200 0.002 0.000 0.846 30 S CB 1.570 64.802 63.200 0.054 0.000 1.151 30 S HN 0.390 nan 8.310 nan 0.000 0.486 39 E N 1.016 121.171 120.200 -0.075 0.000 2.285 39 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 39 E C 2.036 178.567 176.600 -0.115 0.000 0.997 39 E CA 1.294 57.608 56.400 -0.142 0.000 0.845 39 E CB -0.485 nan 29.700 nan 0.000 0.782 39 E HN 0.436 nan 8.360 nan 0.000 0.491 40 R N 0.094 120.561 120.500 -0.056 0.000 2.161 40 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 40 R C 1.500 177.823 176.300 0.038 0.000 1.055 40 R CA 1.024 57.127 56.100 0.005 0.000 0.996 40 R CB 0.147 30.442 30.300 -0.007 0.000 0.901 40 R HN 0.340 nan 8.270 nan 0.000 0.456 41 D N 0.718 121.116 120.400 -0.003 0.000 2.123 41 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 41 D C 1.827 178.117 176.300 -0.017 0.000 0.976 41 D CA 0.985 55.020 54.000 0.058 0.000 0.831 41 D CB -0.099 40.823 40.800 0.204 0.000 0.974 41 D HN 0.108 nan 8.370 nan 0.000 0.469 42 R N -0.118 120.163 120.500 -0.365 0.000 2.120 42 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 42 R C 2.224 178.438 176.300 -0.144 0.000 1.123 42 R CA 1.189 56.954 56.100 -0.557 0.000 0.975 42 R CB -0.157 29.427 30.300 -1.193 0.000 0.866 42 R HN 0.219 nan 8.270 nan 0.000 0.446 43 H N 0.158 119.143 119.070 -0.143 0.000 2.389 43 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 43 H C 1.805 177.159 175.328 0.043 0.000 1.081 43 H CA 1.606 57.633 56.048 -0.035 0.000 1.345 43 H CB -0.069 29.665 29.762 -0.046 0.000 1.393 43 H HN 0.171 nan 8.280 nan 0.000 0.520 44 L N 0.281 121.480 121.223 -0.041 0.000 2.027 44 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 44 L C 1.903 178.817 176.870 0.073 0.000 1.074 44 L CA 1.493 56.309 54.840 -0.040 0.000 0.745 44 L CB -0.831 41.234 42.059 0.010 0.000 0.898 44 L HN 0.359 nan 8.230 nan 0.000 0.433 45 I N 0.792 121.452 120.570 0.150 0.000 2.151 45 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 45 I C 2.602 178.890 176.117 0.285 0.000 1.080 45 I CA 1.465 62.954 61.300 0.315 0.000 1.339 45 I CB -1.136 37.107 38.000 0.405 0.000 1.039 45 I HN 0.387 nan 8.210 nan 0.000 0.409 46 E N -0.261 120.031 120.200 0.154 0.000 2.058 46 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 46 E C 2.248 178.807 176.600 -0.067 0.000 0.997 46 E CA 1.506 57.962 56.400 0.095 0.000 0.801 46 E CB -0.439 29.330 29.700 0.115 0.000 0.746 46 E HN 0.514 nan 8.360 nan 0.000 0.450 47 Y N 1.875 122.062 120.300 -0.189 0.000 2.128 47 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 47 Y C 1.126 177.050 175.900 0.039 0.000 1.154 47 Y CA 1.000 59.008 58.100 -0.154 0.000 1.149 47 Y CB -0.147 38.119 38.460 -0.323 0.000 0.976 47 Y HN -0.128 nan 8.280 nan 0.000 0.505 51 H N 1.107 120.005 119.070 -0.287 0.000 2.549 51 H HA 0.328 4.884 4.556 -0.000 0.000 0.279 51 H C 1.034 176.318 175.328 -0.073 0.000 1.018 51 H CA 0.851 56.755 56.048 -0.240 0.000 1.175 51 H CB 1.413 30.904 29.762 -0.452 0.000 1.485 51 H HN 0.562 nan 8.280 nan 0.000 0.543 52 G N 0.673 109.523 108.800 0.084 0.000 2.153 52 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.252 52 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.252 52 G C 0.040 175.073 174.900 0.223 0.000 0.994 52 G CA 0.284 45.464 45.100 0.133 0.000 0.698 52 G HN 0.678 nan 8.290 nan 0.000 0.521 53 H N 0.561 119.713 119.070 0.137 0.000 2.982 53 H HA 0.389 4.945 4.556 -0.000 0.000 0.261 53 H C 1.450 176.911 175.328 0.223 0.000 1.603 53 H CA -0.009 56.122 56.048 0.138 0.000 1.398 53 H CB 0.263 30.090 29.762 0.108 0.000 1.693 53 H HN 0.587 nan 8.280 nan 0.000 0.535 54 E N 1.291 121.703 120.200 0.355 0.000 2.170 54 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 54 E C 2.193 178.944 176.600 0.251 0.000 0.981 54 E CA 1.133 57.762 56.400 0.381 0.000 0.830 54 E CB 0.271 30.137 29.700 0.277 0.000 0.775 54 E HN 0.718 nan 8.360 nan 0.000 0.470 55 T N 0.146 114.791 114.554 0.152 0.000 2.714 55 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 55 T C -0.954 173.729 174.700 -0.028 0.000 1.036 55 T CA 1.247 63.386 62.100 0.066 0.000 1.148 55 T CB -1.667 67.271 68.868 0.117 0.000 0.856 55 T HN 0.032 nan 8.240 nan 0.000 0.462 56 P HA 0.017 nan 4.420 nan 0.000 0.218 56 P C 0.958 178.114 177.300 -0.239 0.000 1.148 56 P CA 0.837 63.769 63.100 -0.280 0.000 0.822 56 P CB -0.400 30.895 31.700 -0.675 0.000 0.784 57 F N -0.326 119.658 119.950 0.056 0.000 2.699 57 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 57 F C 1.891 177.697 175.800 0.011 0.000 1.154 57 F CA 0.697 58.738 58.000 0.068 0.000 1.457 57 F CB -0.739 38.313 39.000 0.086 0.000 1.106 57 F HN -0.010 nan 8.300 nan 0.000 0.585 58 E N -0.758 119.455 120.200 0.023 0.000 2.418 58 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 58 E C 1.081 177.520 176.600 -0.268 0.000 1.026 58 E CA 0.384 56.701 56.400 -0.137 0.000 0.862 58 E CB -0.143 29.413 29.700 -0.239 0.000 0.799 58 E HN 0.563 nan 8.360 nan 0.000 0.518 59 H N -0.388 118.664 119.070 -0.030 0.000 2.536 59 H HA 0.189 4.745 4.556 -0.000 0.000 0.276 59 H C 0.224 175.508 175.328 -0.072 0.000 1.019 59 H CA 0.399 56.407 56.048 -0.067 0.000 1.159 59 H CB 0.296 29.997 29.762 -0.103 0.000 1.373 59 H HN 0.087 nan 8.280 nan 0.000 0.584 60 I N 1.465 122.051 120.570 0.027 0.000 2.406 60 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 60 I C -0.477 175.567 176.117 -0.123 0.000 0.999 60 I CA -0.698 60.575 61.300 -0.046 0.000 1.124 60 I CB 2.357 40.419 38.000 0.104 0.000 1.289 60 I HN -0.268 nan 8.210 nan 0.000 0.441 61 V N 6.412 126.142 119.914 -0.307 0.000 2.709 61 V HA 0.520 4.640 4.120 -0.000 0.000 0.308 61 V C -0.791 174.993 176.094 -0.517 0.000 1.062 61 V CA -0.654 61.478 62.300 -0.280 0.000 0.901 61 V CB 2.010 33.715 31.823 -0.198 0.000 1.003 61 V HN 0.382 nan 8.190 nan 0.000 0.425 62 F N 0.759 120.531 119.950 -0.297 0.000 2.561 62 F HA 0.749 5.276 4.527 -0.000 0.000 0.321 62 F C 0.428 175.949 175.800 -0.464 0.000 1.065 62 F CA -0.698 57.037 58.000 -0.442 0.000 0.934 62 F CB 2.424 41.061 39.000 -0.605 0.000 1.215 62 F HN 0.293 nan 8.300 nan 0.000 0.471 63 T N 2.681 117.028 114.554 -0.345 0.000 2.847 63 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 63 T C -1.114 173.369 174.700 -0.362 0.000 0.998 63 T CA -0.443 61.507 62.100 -0.249 0.000 0.967 63 T CB 0.306 69.074 68.868 -0.168 0.000 0.954 63 T HN 0.199 nan 8.240 nan 0.000 0.441 64 F N 1.414 121.322 119.950 -0.069 0.000 2.523 64 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 64 F C 0.679 176.351 175.800 -0.214 0.000 1.061 64 F CA -1.044 56.924 58.000 -0.053 0.000 0.967 64 F CB 1.391 40.477 39.000 0.143 0.000 1.218 64 F HN 0.529 nan 8.300 nan 0.000 0.480 65 H N 1.486 120.476 119.070 -0.133 0.000 2.587 65 H HA 0.682 5.238 4.556 -0.000 0.000 0.325 65 H C -1.793 173.477 175.328 -0.097 0.000 1.012 65 H CA -0.694 55.192 56.048 -0.270 0.000 1.213 65 H CB 1.231 30.853 29.762 -0.233 0.000 1.431 65 H HN 0.424 nan 8.280 nan 0.000 0.492 66 V N 5.796 125.430 119.914 -0.467 0.000 2.540 66 V HA 0.227 4.347 4.120 -0.000 0.000 0.302 66 V C -0.277 175.238 176.094 -0.965 0.000 1.035 66 V CA -0.873 60.943 62.300 -0.808 0.000 0.873 66 V CB 1.744 32.742 31.823 -1.375 0.000 0.992 66 V HN 0.683 nan 8.190 nan 0.000 0.428 67 K N 3.365 123.170 120.400 -0.991 0.000 2.425 67 K HA 0.824 5.144 4.320 -0.000 0.000 0.259 67 K C -0.729 175.686 176.600 -0.308 0.000 0.978 67 K CA -0.199 55.579 56.287 -0.848 0.000 0.883 67 K CB 1.397 32.951 32.500 -1.575 0.000 1.110 67 K HN 0.948 nan 8.250 nan 0.000 0.436 68 A N 4.770 127.506 122.820 -0.140 0.000 2.594 68 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 68 A C -2.954 174.448 177.584 -0.303 0.000 1.105 68 A CA -1.658 50.290 52.037 -0.148 0.000 0.694 68 A CB 1.454 20.056 19.000 -0.663 0.000 1.291 68 A HN 0.522 nan 8.150 nan 0.000 0.410 69 P HA 0.255 nan 4.420 nan 0.000 0.268 69 P C 0.805 177.799 177.300 -0.510 0.000 1.205 69 P CA -0.137 62.540 63.100 -0.705 0.000 0.771 69 P CB 0.397 31.616 31.700 -0.801 0.000 0.858 70 I N 2.141 122.545 120.570 -0.277 0.000 2.248 70 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 70 I C 1.946 177.960 176.117 -0.171 0.000 1.107 70 I CA 1.777 62.951 61.300 -0.211 0.000 1.373 70 I CB -0.585 37.345 38.000 -0.117 0.000 1.055 70 I HN 0.437 nan 8.210 nan 0.000 0.418 71 F N -0.382 119.500 119.950 -0.113 0.000 2.293 71 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 71 F C 2.075 177.835 175.800 -0.067 0.000 1.086 71 F CA 0.765 58.721 58.000 -0.074 0.000 1.375 71 F CB -1.237 37.749 39.000 -0.024 0.000 1.045 71 F HN -0.227 nan 8.300 nan 0.000 0.516 72 V N 0.942 120.413 119.914 -0.737 0.000 2.446 72 V HA -0.060 4.060 4.120 -0.000 0.000 0.244 72 V C 2.895 178.875 176.094 -0.190 0.000 1.039 72 V CA 1.372 63.373 62.300 -0.499 0.000 1.045 72 V CB -0.950 30.440 31.823 -0.721 0.000 0.681 72 V HN 0.503 nan 8.190 nan 0.000 0.459 73 A N 0.216 122.880 122.820 -0.260 0.000 1.902 73 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 73 A C 2.352 179.769 177.584 -0.278 0.000 1.181 73 A CA 1.701 53.580 52.037 -0.263 0.000 0.623 73 A CB -0.497 18.220 19.000 -0.470 0.000 0.818 73 A HN 0.473 nan 8.150 nan 0.000 0.443 74 R N -0.681 119.650 120.500 -0.281 0.000 2.091 74 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 74 R C 2.430 178.704 176.300 -0.043 0.000 1.136 74 R CA 1.833 57.805 56.100 -0.213 0.000 0.959 74 R CB -0.407 29.812 30.300 -0.135 0.000 0.856 74 R HN 0.704 nan 8.270 nan 0.000 0.437 75 Q N -0.649 119.163 119.800 0.019 0.000 2.079 75 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 75 Q C 1.882 178.004 176.000 0.203 0.000 0.974 75 Q CA 1.110 56.959 55.803 0.077 0.000 0.840 75 Q CB -0.138 28.637 28.738 0.061 0.000 0.898 75 Q HN 0.426 nan 8.270 nan 0.000 0.430 76 W N 0.271 121.591 121.300 0.033 0.000 2.355 76 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 76 W C 1.371 177.940 176.519 0.083 0.000 1.206 76 W CA 1.099 58.519 57.345 0.125 0.000 1.284 76 W CB -0.464 28.958 29.460 -0.063 0.000 1.145 76 W HN 0.145 nan 8.180 nan 0.000 0.502 77 F N 1.177 121.017 119.950 -0.183 0.000 2.583 77 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 77 F C 2.211 177.887 175.800 -0.208 0.000 1.131 77 F CA 0.964 58.622 58.000 -0.569 0.000 1.467 77 F CB -0.740 37.838 39.000 -0.703 0.000 1.097 77 F HN -0.249 nan 8.300 nan 0.000 0.586 78 R N -0.495 120.075 120.500 0.117 0.000 2.237 78 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 78 R C 0.189 176.478 176.300 -0.017 0.000 1.080 78 R CA 0.458 56.565 56.100 0.012 0.000 0.995 78 R CB -1.056 29.209 30.300 -0.058 0.000 0.875 78 R HN 0.309 nan 8.270 nan 0.000 0.462 79 H N 1.087 120.300 119.070 0.238 0.000 3.067 79 H HA 0.145 4.701 4.556 -0.000 0.000 0.265 79 H C 0.897 176.447 175.328 0.370 0.000 1.234 79 H CA 0.018 56.264 56.048 0.331 0.000 1.452 79 H CB 0.581 30.642 29.762 0.499 0.000 1.527 79 H HN -0.026 nan 8.280 nan 0.000 0.486 80 R N 1.889 122.562 120.500 0.288 0.000 2.189 80 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 80 R C 0.582 177.024 176.300 0.236 0.000 1.074 80 R CA 0.591 56.840 56.100 0.249 0.000 0.991 80 R CB 0.381 30.766 30.300 0.141 0.000 0.883 80 R HN 0.389 nan 8.270 nan 0.000 0.457 81 I N 1.449 122.156 120.570 0.229 0.000 2.212 81 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 81 I C -0.025 176.167 176.117 0.125 0.000 1.116 81 I CA -0.076 61.313 61.300 0.148 0.000 1.644 81 I CB -0.948 37.125 38.000 0.122 0.000 1.485 81 I HN 0.058 nan 8.210 nan 0.000 0.728 82 A N 2.657 125.538 122.820 0.101 0.000 2.544 82 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 82 A C -0.852 176.643 177.584 -0.147 0.000 1.055 82 A CA -0.512 51.483 52.037 -0.071 0.000 0.651 82 A CB 0.967 19.989 19.000 0.036 0.000 1.296 82 A HN 0.207 nan 8.150 nan 0.000 0.431 83 S N -0.203 115.315 115.700 -0.303 0.000 2.482 83 S HA 0.776 5.246 4.470 -0.000 0.000 0.303 83 S C -1.547 172.854 174.600 -0.331 0.000 1.091 83 S CA -0.134 57.953 58.200 -0.188 0.000 1.057 83 S CB 0.673 63.822 63.200 -0.086 0.000 1.031 83 S HN 0.458 nan 8.310 nan 0.000 0.485 84 Y N 1.180 121.498 120.300 0.030 0.000 2.499 84 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 84 Y C -0.102 175.840 175.900 0.069 0.000 0.987 84 Y CA -1.029 57.053 58.100 -0.030 0.000 1.044 84 Y CB 1.747 39.889 38.460 -0.531 0.000 1.245 84 Y HN 0.587 nan 8.280 nan 0.000 0.461 85 N N 1.538 120.441 118.700 0.339 0.000 2.533 85 N HA 0.227 4.967 4.740 -0.000 0.000 0.289 85 N C -1.645 174.063 175.510 0.330 0.000 1.103 85 N CA -0.756 52.442 53.050 0.247 0.000 0.877 85 N CB 1.743 40.290 38.487 0.099 0.000 1.419 85 N HN 0.682 nan 8.380 nan 0.000 0.517 86 E N 2.608 122.995 120.200 0.312 0.000 2.235 86 E HA 0.434 4.784 4.350 -0.000 0.000 0.265 86 E C -0.638 176.056 176.600 0.157 0.000 0.940 86 E CA -0.720 55.866 56.400 0.310 0.000 0.819 86 E CB 1.280 31.159 29.700 0.298 0.000 1.206 86 E HN 0.344 nan 8.360 nan 0.000 0.409 87 L N 2.287 123.586 121.223 0.127 0.000 2.525 87 L HA 0.124 4.464 4.340 -0.000 0.000 0.278 87 L C 0.739 177.637 176.870 0.046 0.000 1.218 87 L CA 0.251 55.132 54.840 0.067 0.000 0.878 87 L CB 0.344 42.425 42.059 0.038 0.000 1.127 87 L HN 0.695 nan 8.230 nan 0.000 0.492 88 S N 1.939 117.675 115.700 0.060 0.000 2.488 88 S HA 0.331 4.801 4.470 -0.000 0.000 0.278 88 S C 1.251 175.855 174.600 0.006 0.000 1.259 88 S CA -0.121 58.115 58.200 0.059 0.000 1.061 88 S CB 0.816 nan 63.200 nan 0.000 0.910 88 S HN 0.844 nan 8.310 nan 0.000 0.491 89 G N 1.890 110.669 108.800 -0.034 0.000 2.534 89 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.217 89 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.217 89 G C 1.533 176.383 174.900 -0.082 0.000 1.128 89 G CA 0.399 45.466 45.100 -0.054 0.000 0.784 89 G HN 0.753 nan 8.290 nan 0.000 0.542 90 R N -1.288 119.109 120.500 -0.172 0.000 2.080 90 R HA 0.121 4.461 4.340 -0.000 0.000 0.222 90 R C 1.479 177.424 176.300 -0.591 0.000 1.107 90 R CA 0.985 56.818 56.100 -0.444 0.000 0.980 90 R CB -0.093 29.793 30.300 -0.690 0.000 0.879 90 R HN 0.523 nan 8.270 nan 0.000 0.439 91 Y N -0.534 119.793 120.300 0.045 0.000 2.423 91 Y HA 0.328 4.878 4.550 -0.000 0.000 0.257 91 Y C 0.865 176.791 175.900 0.043 0.000 1.087 91 Y CA -0.551 57.577 58.100 0.046 0.000 1.258 91 Y CB 0.749 39.228 38.460 0.032 0.000 1.237 91 Y HN -0.145 nan 8.280 nan 0.000 0.517 97 E N 2.167 122.152 120.200 -0.359 0.000 2.244 97 E HA 0.783 5.133 4.350 -0.000 0.000 0.266 97 E C -1.343 175.057 176.600 -0.333 0.000 0.914 97 E CA -1.055 55.231 56.400 -0.191 0.000 0.794 97 E CB 2.244 31.899 29.700 -0.076 0.000 1.210 97 E HN 0.198 nan 8.360 nan 0.000 0.414 98 F N 0.618 120.741 119.950 0.287 0.000 2.563 98 F HA 0.256 4.783 4.527 -0.000 0.000 0.316 98 F C -0.674 175.364 175.800 0.397 0.000 1.076 98 F CA -1.054 57.110 58.000 0.273 0.000 0.921 98 F CB 1.034 40.097 39.000 0.105 0.000 1.209 98 F HN 0.425 nan 8.300 nan 0.000 0.462 99 Y N 4.328 124.791 120.300 0.272 0.000 2.436 99 Y HA 0.464 5.014 4.550 -0.000 0.000 0.343 99 Y C -0.806 175.247 175.900 0.254 0.000 1.008 99 Y CA -0.637 57.626 58.100 0.271 0.000 1.241 99 Y CB 0.258 38.768 38.460 0.084 0.000 1.153 99 Y HN 0.292 nan 8.280 nan 0.000 0.521 100 I N 9.610 130.129 120.570 -0.084 0.000 2.359 100 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 100 I C -2.246 173.609 176.117 -0.437 0.000 1.018 100 I CA -2.872 58.279 61.300 -0.249 0.000 1.173 100 I CB 0.669 38.653 38.000 -0.026 0.000 1.326 100 I HN 0.589 nan 8.210 nan 0.000 0.462 101 P HA 0.015 nan 4.420 nan 0.000 0.266 101 P C 0.095 177.334 177.300 -0.102 0.000 1.193 101 P CA 0.213 63.086 63.100 -0.379 0.000 0.770 101 P CB 0.479 32.016 31.700 -0.273 0.000 0.836 102 S N 2.672 118.382 115.700 0.017 0.000 2.617 102 S HA 0.313 4.783 4.470 -0.000 0.000 0.269 102 S C -1.785 172.798 174.600 -0.029 0.000 1.292 102 S CA -1.088 57.123 58.200 0.018 0.000 1.010 102 S CB 0.507 63.746 63.200 0.065 0.000 0.944 102 S HN 0.232 nan 8.310 nan 0.000 0.536 103 P HA -0.125 nan 4.420 nan 0.000 0.218 103 P C 1.294 178.569 177.300 -0.042 0.000 1.148 103 P CA 1.211 64.293 63.100 -0.031 0.000 0.822 103 P CB 0.047 31.737 31.700 -0.017 0.000 0.784 104 E N -0.352 119.821 120.200 -0.045 0.000 2.265 104 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 104 E C 2.064 178.582 176.600 -0.137 0.000 0.996 104 E CA 0.520 56.879 56.400 -0.068 0.000 0.832 104 E CB -0.118 29.552 29.700 -0.050 0.000 0.756 104 E HN -0.120 nan 8.360 nan 0.000 0.491 105 R N 0.151 120.547 120.500 -0.173 0.000 2.152 105 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 105 R C 1.258 177.468 176.300 -0.150 0.000 1.117 105 R CA 0.854 56.783 56.100 -0.284 0.000 0.981 105 R CB -0.214 29.959 30.300 -0.212 0.000 0.870 105 R HN 0.166 nan 8.270 nan 0.000 0.451 106 L N 1.335 122.517 121.223 -0.068 0.000 2.728 106 L HA 0.246 4.586 4.340 -0.000 0.000 0.235 106 L C -0.056 176.876 176.870 0.104 0.000 1.197 106 L CA 0.121 54.974 54.840 0.021 0.000 0.992 106 L CB -0.106 41.937 42.059 -0.027 0.000 1.263 106 L HN 0.145 nan 8.230 nan 0.000 0.484 107 E N 0.106 120.328 120.200 0.036 0.000 2.289 107 E HA 0.383 4.733 4.350 -0.000 0.000 0.278 107 E C 0.957 177.535 176.600 -0.037 0.000 1.032 107 E CA 0.720 57.120 56.400 -0.001 0.000 0.854 107 E CB 0.854 30.526 29.700 -0.047 0.000 1.046 107 E HN 0.342 nan 8.360 nan 0.000 0.409 108 G N 4.279 113.027 108.800 -0.086 0.000 2.278 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.210 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.210 108 G C -0.527 174.170 174.900 -0.339 0.000 1.000 108 G CA 0.027 44.972 45.100 -0.258 0.000 0.635 108 G HN 0.486 nan 8.290 nan 0.000 0.495 109 Y N 1.784 122.056 120.300 -0.046 0.000 2.331 109 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 109 Y C 0.493 176.372 175.900 -0.035 0.000 0.976 109 Y CA -1.152 56.925 58.100 -0.039 0.000 1.137 109 Y CB 1.336 39.772 38.460 -0.041 0.000 1.172 109 Y HN -0.207 nan 8.280 nan 0.000 0.478 110 K N 3.442 123.900 120.400 0.097 0.000 2.378 110 K HA 0.175 4.495 4.320 -0.000 0.000 0.288 110 K C 0.058 176.689 176.600 0.053 0.000 1.057 110 K CA -0.018 56.300 56.287 0.051 0.000 0.971 110 K CB 0.413 32.927 32.500 0.023 0.000 0.975 110 K HN 0.849 nan 8.250 nan 0.000 0.475 111 T N -0.986 113.588 114.554 0.033 0.000 2.918 111 T HA 0.252 4.601 4.350 -0.000 0.000 0.286 111 T C 1.200 175.901 174.700 0.001 0.000 1.026 111 T CA -0.753 61.355 62.100 0.013 0.000 1.031 111 T CB 1.390 70.258 68.868 0.000 0.000 1.046 111 T HN 0.362 nan 8.240 nan 0.000 0.479 112 T N 1.451 116.001 114.554 -0.006 0.000 2.915 112 T HA 0.127 4.477 4.350 -0.000 0.000 0.269 112 T C 0.995 175.689 174.700 -0.011 0.000 1.071 112 T CA 0.897 62.992 62.100 -0.008 0.000 1.132 112 T CB -0.683 68.178 68.868 -0.011 0.000 0.878 112 T HN 0.743 nan 8.240 nan 0.000 0.479 113 I N -1.674 118.888 120.570 -0.014 0.000 2.846 113 I HA 0.613 4.783 4.170 -0.000 0.000 0.307 113 I C -3.184 172.924 176.117 -0.015 0.000 1.053 113 I CA -3.486 57.804 61.300 -0.016 0.000 1.050 113 I CB 1.748 39.735 38.000 -0.021 0.000 1.239 113 I HN -0.339 nan 8.210 nan 0.000 0.439 114 P HA 0.218 nan 4.420 nan 0.000 0.268 114 P C -2.221 175.068 177.300 -0.019 0.000 1.205 114 P CA -0.934 62.158 63.100 -0.014 0.000 0.771 114 P CB 0.165 31.858 31.700 -0.012 0.000 0.858 115 P HA -0.246 nan 4.420 nan 0.000 0.216 115 P C 1.344 178.626 177.300 -0.031 0.000 1.154 115 P CA 1.620 64.704 63.100 -0.026 0.000 0.865 115 P CB -0.210 31.477 31.700 -0.021 0.000 0.789 116 E N -0.628 119.559 120.200 -0.023 0.000 2.265 116 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 116 E C 1.932 178.517 176.600 -0.025 0.000 0.996 116 E CA 0.999 57.386 56.400 -0.021 0.000 0.832 116 E CB -0.794 28.898 29.700 -0.013 0.000 0.756 116 E HN 0.253 nan 8.360 nan 0.000 0.491 117 R N 0.867 121.351 120.500 -0.025 0.000 2.066 117 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 117 R C 2.567 178.844 176.300 -0.037 0.000 1.131 117 R CA 1.036 57.120 56.100 -0.027 0.000 0.955 117 R CB -0.719 29.566 30.300 -0.025 0.000 0.851 117 R HN 0.147 nan 8.270 nan 0.000 0.432 118 V N 0.656 120.543 119.914 -0.044 0.000 2.287 118 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 118 V C 2.329 178.383 176.094 -0.066 0.000 1.053 118 V CA 2.287 64.552 62.300 -0.059 0.000 1.027 118 V CB -0.773 31.009 31.823 -0.068 0.000 0.646 118 V HN 0.383 nan 8.190 nan 0.000 0.447 119 T N -0.565 113.952 114.554 -0.061 0.000 2.720 119 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 119 T C 1.838 176.506 174.700 -0.054 0.000 1.037 119 T CA 1.833 63.894 62.100 -0.064 0.000 1.144 119 T CB -0.246 68.593 68.868 -0.048 0.000 0.864 119 T HN 0.603 nan 8.240 nan 0.000 0.444 120 E N 0.713 120.889 120.200 -0.040 0.000 2.051 120 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 120 E C 2.395 178.970 176.600 -0.041 0.000 0.991 120 E CA 0.990 57.370 56.400 -0.033 0.000 0.799 120 E CB -0.035 29.649 29.700 -0.025 0.000 0.748 120 E HN 0.417 nan 8.360 nan 0.000 0.449 121 K N 0.381 120.753 120.400 -0.046 0.000 2.097 121 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 121 K C 2.163 178.725 176.600 -0.063 0.000 1.049 121 K CA 0.974 57.230 56.287 -0.050 0.000 0.933 121 K CB -0.114 32.356 32.500 -0.050 0.000 0.717 121 K HN 0.159 nan 8.250 nan 0.000 0.442 122 I N 0.916 121.441 120.570 -0.075 0.000 2.179 122 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 122 I C 2.160 178.223 176.117 -0.090 0.000 1.088 122 I CA 1.149 62.395 61.300 -0.090 0.000 1.357 122 I CB -0.259 37.674 38.000 -0.112 0.000 1.051 122 I HN 0.053 nan 8.210 nan 0.000 0.409 123 S N 0.177 115.833 115.700 -0.074 0.000 2.399 123 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 123 S C 1.835 176.392 174.600 -0.071 0.000 1.022 123 S CA 1.252 59.413 58.200 -0.066 0.000 0.983 123 S CB -0.296 62.882 63.200 -0.036 0.000 0.803 123 S HN 0.461 nan 8.310 nan 0.000 0.480 124 E N 0.938 121.103 120.200 -0.059 0.000 2.028 124 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 124 E C 2.099 178.660 176.600 -0.064 0.000 0.988 124 E CA 1.432 57.801 56.400 -0.051 0.000 0.799 124 E CB -0.356 29.320 29.700 -0.040 0.000 0.755 124 E HN 0.585 nan 8.360 nan 0.000 0.447 125 I N 0.275 120.801 120.570 -0.074 0.000 2.226 125 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 125 I C 2.427 178.473 176.117 -0.119 0.000 1.100 125 I CA 0.731 61.984 61.300 -0.078 0.000 1.374 125 I CB -0.695 37.262 38.000 -0.073 0.000 1.057 125 I HN -0.075 nan 8.210 nan 0.000 0.413 126 V N 1.729 121.534 119.914 -0.181 0.000 2.324 126 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 126 V C 2.352 178.251 176.094 -0.325 0.000 1.060 126 V CA 2.619 64.699 62.300 -0.367 0.000 1.042 126 V CB -0.823 30.722 31.823 -0.464 0.000 0.650 126 V HN 0.515 nan 8.190 nan 0.000 0.450 127 D N -0.362 119.936 120.400 -0.170 0.000 2.117 127 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 127 D C 2.237 178.532 176.300 -0.008 0.000 0.987 127 D CA 1.414 55.382 54.000 -0.054 0.000 0.829 127 D CB -0.071 40.716 40.800 -0.022 0.000 0.961 127 D HN 0.379 nan 8.370 nan 0.000 0.460 128 K N -0.057 120.323 120.400 -0.034 0.000 2.025 128 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 128 K C 2.211 178.809 176.600 -0.005 0.000 1.049 128 K CA 1.067 57.343 56.287 -0.018 0.000 0.933 128 K CB -0.174 32.311 32.500 -0.026 0.000 0.714 128 K HN 0.126 nan 8.250 nan 0.000 0.438 129 A N 0.842 123.652 122.820 -0.018 0.000 1.883 129 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 129 A C 2.102 179.748 177.584 0.104 0.000 1.186 129 A CA 1.477 53.526 52.037 0.020 0.000 0.624 129 A CB -0.836 18.155 19.000 -0.016 0.000 0.822 129 A HN 0.408 nan 8.150 nan 0.000 0.444 130 Y N 0.536 120.796 120.300 -0.066 0.000 2.181 130 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 130 Y C 2.472 178.421 175.900 0.082 0.000 1.146 130 Y CA 1.924 60.051 58.100 0.044 0.000 1.164 130 Y CB -0.413 38.038 38.460 -0.015 0.000 0.982 130 Y HN 0.281 nan 8.280 nan 0.000 0.515 131 R N -1.020 119.459 120.500 -0.034 0.000 2.081 131 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 131 R C 2.218 178.444 176.300 -0.122 0.000 1.131 131 R CA 2.019 58.039 56.100 -0.134 0.000 0.960 131 R CB -0.629 29.642 30.300 -0.048 0.000 0.856 131 R HN 0.253 nan 8.270 nan 0.000 0.436 132 T N 0.147 114.676 114.554 -0.042 0.000 2.788 132 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 132 T C 1.368 176.053 174.700 -0.025 0.000 1.044 132 T CA 1.412 63.495 62.100 -0.027 0.000 1.139 132 T CB -0.383 68.492 68.868 0.011 0.000 0.867 132 T HN 0.324 nan 8.240 nan 0.000 0.454 133 Y N 1.961 122.195 120.300 -0.111 0.000 2.145 133 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 133 Y C 1.943 177.733 175.900 -0.184 0.000 1.145 133 Y CA 1.108 59.145 58.100 -0.105 0.000 1.148 133 Y CB -0.671 37.763 38.460 -0.043 0.000 0.981 133 Y HN 0.123 nan 8.280 nan 0.000 0.507 134 L N 0.293 121.207 121.223 -0.515 0.000 2.083 134 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 134 L C 2.620 179.265 176.870 -0.376 0.000 1.083 134 L CA 1.902 56.392 54.840 -0.583 0.000 0.752 134 L CB -0.623 41.125 42.059 -0.519 0.000 0.899 134 L HN 0.342 nan 8.230 nan 0.000 0.433 135 E N 0.595 120.640 120.200 -0.260 0.000 2.077 135 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 135 E C 2.370 178.872 176.600 -0.162 0.000 0.989 135 E CA 1.027 57.325 56.400 -0.170 0.000 0.800 135 E CB -0.000 29.630 29.700 -0.115 0.000 0.746 135 E HN 0.448 nan 8.360 nan 0.000 0.452 136 L N 0.680 121.798 121.223 -0.175 0.000 2.046 136 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 136 L C 2.582 179.347 176.870 -0.176 0.000 1.077 136 L CA 0.929 55.686 54.840 -0.139 0.000 0.747 136 L CB -0.309 41.693 42.059 -0.095 0.000 0.896 136 L HN 0.272 nan 8.230 nan 0.000 0.432 137 I N -0.615 119.773 120.570 -0.304 0.000 2.252 137 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 137 I C 2.553 178.564 176.117 -0.176 0.000 1.102 137 I CA 1.142 62.277 61.300 -0.275 0.000 1.385 137 I CB -0.275 37.456 38.000 -0.450 0.000 1.064 137 I HN 0.329 nan 8.210 nan 0.000 0.414 138 E N 0.535 120.627 120.200 -0.180 0.000 2.265 138 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 138 E C 1.983 178.532 176.600 -0.085 0.000 0.996 138 E CA 0.949 57.277 56.400 -0.119 0.000 0.832 138 E CB 0.120 29.749 29.700 -0.118 0.000 0.756 138 E HN 0.381 nan 8.360 nan 0.000 0.491 139 S N -1.211 114.436 115.700 -0.088 0.000 2.593 139 S HA 0.130 4.600 4.470 -0.000 0.000 0.217 139 S C 1.291 175.862 174.600 -0.047 0.000 0.966 139 S CA 0.580 58.743 58.200 -0.061 0.000 0.914 139 S CB 0.837 64.002 63.200 -0.059 0.000 0.776 139 S HN 0.468 nan 8.310 nan 0.000 0.523 140 G N 0.813 109.582 108.800 -0.052 0.000 2.179 140 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 140 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 140 G C 0.115 174.997 174.900 -0.029 0.000 0.990 140 G CA -0.198 44.882 45.100 -0.033 0.000 0.646 140 G HN 0.377 nan 8.290 nan 0.000 0.517 141 V N 2.791 122.679 119.914 -0.042 0.000 2.529 141 V HA 0.320 4.439 4.120 -0.000 0.000 0.292 141 V C -1.200 174.881 176.094 -0.020 0.000 1.028 141 V CA -0.719 61.563 62.300 -0.029 0.000 1.074 141 V CB 0.861 32.663 31.823 -0.035 0.000 0.958 141 V HN 0.190 nan 8.190 nan 0.000 0.481 142 P HA 0.148 nan 4.420 nan 0.000 0.265 142 P C 0.724 178.038 177.300 0.024 0.000 1.193 142 P CA -0.024 63.082 63.100 0.010 0.000 0.765 142 P CB 0.494 32.200 31.700 0.010 0.000 0.823 143 R N 2.402 122.925 120.500 0.039 0.000 2.105 143 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 143 R C 1.984 178.329 176.300 0.075 0.000 1.135 143 R CA 1.923 58.089 56.100 0.110 0.000 0.967 143 R CB -0.345 30.032 30.300 0.128 0.000 0.861 143 R HN 0.676 nan 8.270 nan 0.000 0.442 144 E N 0.110 120.292 120.200 -0.030 0.000 2.267 144 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 144 E C 1.462 178.062 176.600 -0.001 0.000 0.998 144 E CA 1.308 57.673 56.400 -0.058 0.000 0.830 144 E CB -0.002 29.623 29.700 -0.124 0.000 0.751 144 E HN 0.147 nan 8.360 nan 0.000 0.491 145 V N 0.857 120.787 119.914 0.026 0.000 2.788 145 V HA 0.085 4.205 4.120 -0.000 0.000 0.241 145 V C 2.384 178.525 176.094 0.078 0.000 1.083 145 V CA 1.042 63.364 62.300 0.037 0.000 1.103 145 V CB 0.078 31.915 31.823 0.023 0.000 0.800 145 V HN 0.430 nan 8.190 nan 0.000 0.476 146 A N 1.676 124.567 122.820 0.118 0.000 1.972 146 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 146 A C 2.261 180.061 177.584 0.359 0.000 1.169 146 A CA 1.905 54.062 52.037 0.201 0.000 0.635 146 A CB -0.528 18.549 19.000 0.129 0.000 0.810 146 A HN 0.679 nan 8.150 nan 0.000 0.446 147 R N 0.841 121.522 120.500 0.301 0.000 2.237 147 R HA -0.013 4.327 4.340 -0.000 0.000 0.219 147 R C 1.743 178.078 176.300 0.059 0.000 1.080 147 R CA 1.341 57.513 56.100 0.120 0.000 0.995 147 R CB -0.999 29.340 30.300 0.065 0.000 0.875 147 R HN 0.663 nan 8.270 nan 0.000 0.462 148 I N -0.335 120.279 120.570 0.073 0.000 2.700 148 I HA -0.112 4.058 4.170 -0.000 0.000 0.261 148 I C 1.816 177.962 176.117 0.049 0.000 1.219 148 I CA 0.947 62.272 61.300 0.043 0.000 1.463 148 I CB -0.116 37.904 38.000 0.033 0.000 1.092 148 I HN 0.105 nan 8.210 nan 0.000 0.452 149 V N -0.520 119.440 119.914 0.076 0.000 3.406 149 V HA 0.217 4.337 4.120 -0.000 0.000 0.263 149 V C 1.165 177.301 176.094 0.071 0.000 1.172 149 V CA -0.019 62.324 62.300 0.071 0.000 1.140 149 V CB -0.982 30.894 31.823 0.090 0.000 0.784 149 V HN 0.301 nan 8.190 nan 0.000 0.467 150 L N 2.957 124.222 121.223 0.071 0.000 2.456 150 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 150 L C -1.589 175.352 176.870 0.118 0.000 1.189 150 L CA -1.398 53.511 54.840 0.114 0.000 0.846 150 L CB 0.133 42.248 42.059 0.093 0.000 1.111 150 L HN 0.188 nan 8.230 nan 0.000 0.475 151 P HA 0.094 nan 4.420 nan 0.000 0.274 151 P C 0.644 178.038 177.300 0.156 0.000 1.237 151 P CA -0.497 62.675 63.100 0.120 0.000 0.793 151 P CB 0.982 32.727 31.700 0.075 0.000 0.977 152 L N 0.746 122.035 121.223 0.110 0.000 2.450 152 L HA -0.155 4.185 4.340 -0.000 0.000 0.224 152 L C 1.747 178.788 176.870 0.284 0.000 1.149 152 L CA 1.062 55.990 54.840 0.147 0.000 0.816 152 L CB -1.013 41.113 42.059 0.111 0.000 0.932 152 L HN 0.492 nan 8.230 nan 0.000 0.449 153 N N 0.254 119.126 118.700 0.287 0.000 2.322 153 N HA -0.011 4.729 4.740 -0.000 0.000 0.194 153 N C 0.381 176.004 175.510 0.188 0.000 1.126 153 N CA -0.240 53.030 53.050 0.367 0.000 0.845 153 N CB -0.130 38.568 38.487 0.351 0.000 0.976 153 N HN 0.176 nan 8.380 nan 0.000 0.475 154 L N 1.216 122.521 121.223 0.137 0.000 2.453 154 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 154 L C -0.581 176.132 176.870 -0.262 0.000 1.182 154 L CA -0.492 54.232 54.840 -0.193 0.000 0.858 154 L CB -0.054 41.931 42.059 -0.124 0.000 1.120 154 L HN 0.046 nan 8.230 nan 0.000 0.474 155 Y N 3.720 123.841 120.300 -0.298 0.000 2.359 155 Y HA 0.394 4.944 4.550 -0.000 0.000 0.330 155 Y C 0.920 176.680 175.900 -0.233 0.000 1.143 155 Y CA 0.548 58.512 58.100 -0.225 0.000 1.318 155 Y CB 1.270 39.600 38.460 -0.217 0.000 1.234 155 Y HN 0.737 nan 8.280 nan 0.000 0.522 156 T N 3.726 118.262 114.554 -0.030 0.000 2.887 156 T HA 0.670 5.019 4.350 -0.000 0.000 0.292 156 T C -0.993 173.693 174.700 -0.023 0.000 1.087 156 T CA -0.864 61.208 62.100 -0.047 0.000 1.009 156 T CB 0.996 69.822 68.868 -0.070 0.000 1.203 156 T HN 0.643 nan 8.240 nan 0.000 0.518 157 R N 0.903 121.427 120.500 0.040 0.000 2.744 157 R HA 0.736 5.076 4.340 -0.000 0.000 0.279 157 R C -1.476 174.990 176.300 0.277 0.000 0.977 157 R CA -0.722 55.400 56.100 0.036 0.000 0.906 157 R CB 1.828 32.185 30.300 0.094 0.000 1.197 157 R HN 0.645 nan 8.270 nan 0.000 0.463 158 F N -0.795 119.276 119.950 0.201 0.000 2.693 158 F HA 0.567 5.094 4.527 -0.000 0.000 0.309 158 F C -1.718 174.355 175.800 0.455 0.000 1.129 158 F CA -1.352 56.827 58.000 0.299 0.000 0.948 158 F CB 0.841 40.013 39.000 0.286 0.000 1.315 158 F HN 0.148 nan 8.300 nan 0.000 0.447 159 F N 2.019 122.147 119.950 0.296 0.000 2.399 159 F HA 0.499 5.026 4.527 -0.000 0.000 0.334 159 F C -0.938 175.072 175.800 0.349 0.000 1.097 159 F CA -1.001 57.124 58.000 0.208 0.000 1.076 159 F CB 1.646 40.709 39.000 0.105 0.000 1.162 159 F HN 0.689 nan 8.300 nan 0.000 0.495 160 W N 3.786 125.178 121.300 0.153 0.000 2.647 160 W HA 0.507 5.167 4.660 -0.000 0.000 0.328 160 W C -1.337 175.185 176.519 0.005 0.000 1.018 160 W CA -1.013 56.327 57.345 -0.009 0.000 1.245 160 W CB 1.637 31.111 29.460 0.023 0.000 1.356 160 W HN 0.305 nan 8.180 nan 0.000 0.443 161 T N 5.536 119.970 114.554 -0.201 0.000 2.758 161 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 161 T C -1.272 173.108 174.700 -0.534 0.000 0.981 161 T CA -0.405 61.525 62.100 -0.285 0.000 0.965 161 T CB 1.245 70.031 68.868 -0.137 0.000 0.927 161 T HN 0.340 nan 8.240 nan 0.000 0.448 162 V N 4.384 123.958 119.914 -0.567 0.000 3.048 162 V HA 0.605 4.725 4.120 -0.000 0.000 0.303 162 V C -1.316 174.604 176.094 -0.289 0.000 1.214 162 V CA -1.112 60.843 62.300 -0.575 0.000 0.984 162 V CB 2.425 33.544 31.823 -1.173 0.000 1.054 162 V HN 1.006 nan 8.190 nan 0.000 0.430 163 N N 4.841 123.425 118.700 -0.193 0.000 2.434 163 N HA 0.589 5.329 4.740 -0.000 0.000 0.266 163 N C 0.909 176.385 175.510 -0.057 0.000 1.223 163 N CA 0.119 53.118 53.050 -0.085 0.000 0.972 163 N CB 1.443 39.875 38.487 -0.091 0.000 1.207 163 N HN 0.816 nan 8.380 nan 0.000 0.525 164 A N -0.011 122.841 122.820 0.054 0.000 1.933 164 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 164 A C 2.197 179.721 177.584 -0.100 0.000 1.175 164 A CA 1.026 53.060 52.037 -0.005 0.000 0.628 164 A CB -0.703 18.468 19.000 0.286 0.000 0.814 164 A HN 0.707 nan 8.150 nan 0.000 0.444 165 R N -0.469 120.042 120.500 0.018 0.000 2.073 165 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 165 R C 2.554 178.833 176.300 -0.036 0.000 1.134 165 R CA 1.711 57.823 56.100 0.019 0.000 0.952 165 R CB -0.449 29.906 30.300 0.092 0.000 0.850 165 R HN 0.538 nan 8.270 nan 0.000 0.433 166 S N 0.498 116.177 115.700 -0.035 0.000 2.402 166 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 166 S C 1.278 175.864 174.600 -0.023 0.000 1.021 166 S CA 0.282 58.488 58.200 0.009 0.000 0.974 166 S CB -0.172 63.033 63.200 0.009 0.000 0.800 166 S HN 0.265 nan 8.310 nan 0.000 0.484 170 F N 2.311 122.251 119.950 -0.016 0.000 2.126 170 F HA 0.136 4.663 4.527 -0.000 0.000 0.299 170 F C 1.579 177.320 175.800 -0.099 0.000 1.096 170 F CA 1.583 59.452 58.000 -0.219 0.000 1.255 170 F CB -0.113 38.712 39.000 -0.292 0.000 0.997 170 F HN 0.131 nan 8.300 nan 0.000 0.479 171 L N -0.064 121.225 121.223 0.109 0.000 2.093 171 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 171 L C 2.236 179.271 176.870 0.274 0.000 1.085 171 L CA 0.969 55.899 54.840 0.150 0.000 0.755 171 L CB -0.889 41.360 42.059 0.317 0.000 0.904 171 L HN 0.143 nan 8.230 nan 0.000 0.435 172 N N 0.322 119.234 118.700 0.354 0.000 2.149 172 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 172 N C 1.854 177.410 175.510 0.077 0.000 1.019 172 N CA 1.395 54.613 53.050 0.280 0.000 0.857 172 N CB -0.140 38.490 38.487 0.237 0.000 0.997 172 N HN 0.316 nan 8.380 nan 0.000 0.426 173 L N -0.148 121.082 121.223 0.013 0.000 2.253 173 L HA 0.104 4.443 4.340 -0.000 0.000 0.205 173 L C 1.971 178.751 176.870 -0.150 0.000 1.078 173 L CA 0.517 55.327 54.840 -0.051 0.000 0.805 173 L CB -0.016 42.055 42.059 0.020 0.000 0.963 173 L HN -0.050 nan 8.230 nan 0.000 0.459 174 R N 0.563 120.844 120.500 -0.365 0.000 2.206 174 R HA 0.265 4.605 4.340 -0.000 0.000 0.198 174 R C 0.965 177.117 176.300 -0.246 0.000 0.986 174 R CA 0.589 56.423 56.100 -0.444 0.000 1.029 174 R CB -0.264 29.426 30.300 -1.016 0.000 0.966 174 R HN 0.121 nan 8.270 nan 0.000 0.487 175 A N 2.010 124.757 122.820 -0.122 0.000 3.126 175 A HA 0.298 4.618 4.320 -0.000 0.000 0.268 175 A C -0.998 176.662 177.584 0.127 0.000 1.605 175 A CA -0.186 51.866 52.037 0.024 0.000 1.305 175 A CB -0.455 18.608 19.000 0.104 0.000 1.160 175 A HN 0.098 nan 8.150 nan 0.000 0.609 176 D N -0.902 119.536 120.400 0.064 0.000 2.717 176 D HA 0.297 4.937 4.640 -0.000 0.000 0.223 176 D C 1.139 177.501 176.300 0.103 0.000 1.240 176 D CA 0.256 54.316 54.000 0.100 0.000 0.801 176 D CB 1.388 42.237 40.800 0.081 0.000 1.556 176 D HN 0.092 nan 8.370 nan 0.000 0.462 177 S N 0.991 116.755 115.700 0.107 0.000 2.469 177 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 177 S C 1.207 175.788 174.600 -0.031 0.000 0.998 177 S CA 1.049 59.267 58.200 0.031 0.000 0.957 177 S CB -0.460 62.715 63.200 -0.041 0.000 0.764 177 S HN 0.581 nan 8.310 nan 0.000 0.514 178 H N 1.935 121.018 119.070 0.022 0.000 2.470 178 H HA 0.531 5.087 4.556 -0.000 0.000 0.289 178 H C 1.316 176.661 175.328 0.029 0.000 1.033 178 H CA 0.501 56.562 56.048 0.022 0.000 1.331 178 H CB -0.398 29.365 29.762 0.001 0.000 1.414 178 H HN 0.607 nan 8.280 nan 0.000 0.545 179 A N 0.698 123.593 122.820 0.125 0.000 2.332 179 A HA 0.128 4.448 4.320 -0.000 0.000 0.258 179 A C 0.274 177.915 177.584 0.094 0.000 1.087 179 A CA -0.511 51.567 52.037 0.069 0.000 0.802 179 A CB 0.220 19.215 19.000 -0.009 0.000 1.042 179 A HN 0.427 nan 8.150 nan 0.000 0.489 180 Q N 0.023 119.889 119.800 0.108 0.000 2.361 180 Q HA -0.023 4.317 4.340 -0.000 0.000 0.276 180 Q C 0.630 176.755 176.000 0.208 0.000 1.022 180 Q CA 0.106 56.019 55.803 0.183 0.000 0.898 180 Q CB 0.295 29.164 28.738 0.219 0.000 1.246 180 Q HN 0.815 nan 8.270 nan 0.000 0.410 181 W N 4.133 125.501 121.300 0.113 0.000 2.305 181 W HA -0.288 4.372 4.660 -0.000 0.000 0.308 181 W C 1.208 177.797 176.519 0.118 0.000 1.226 181 W CA 2.097 59.508 57.345 0.110 0.000 1.253 181 W CB 0.165 29.702 29.460 0.129 0.000 1.146 181 W HN 0.826 nan 8.180 nan 0.000 0.507 182 E N 0.075 120.396 120.200 0.202 0.000 2.085 182 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 182 E C 2.155 178.707 176.600 -0.079 0.000 0.994 182 E CA 1.996 58.377 56.400 -0.032 0.000 0.801 182 E CB -0.773 29.055 29.700 0.214 0.000 0.743 182 E HN 0.483 nan 8.360 nan 0.000 0.453 183 I N 0.217 120.773 120.570 -0.023 0.000 2.761 183 I HA -0.234 3.936 4.170 -0.000 0.000 0.261 183 I C 1.770 177.814 176.117 -0.123 0.000 1.198 183 I CA 0.722 61.997 61.300 -0.040 0.000 1.482 183 I CB 0.077 38.013 38.000 -0.107 0.000 1.100 183 I HN 0.123 nan 8.210 nan 0.000 0.445 184 Q N 0.144 119.836 119.800 -0.180 0.000 2.096 184 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 184 Q C 2.111 177.965 176.000 -0.243 0.000 0.982 184 Q CA 1.456 57.141 55.803 -0.197 0.000 0.850 184 Q CB -0.108 28.522 28.738 -0.179 0.000 0.901 184 Q HN 0.505 nan 8.270 nan 0.000 0.422 185 Q N -0.290 119.261 119.800 -0.414 0.000 2.096 185 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 185 Q C 1.811 177.626 176.000 -0.309 0.000 0.982 185 Q CA 1.604 57.137 55.803 -0.450 0.000 0.850 185 Q CB -0.530 27.778 28.738 -0.717 0.000 0.901 185 Q HN 0.548 nan 8.270 nan 0.000 0.422 186 Y N 0.531 120.706 120.300 -0.208 0.000 2.242 186 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 186 Y C 2.407 178.235 175.900 -0.120 0.000 1.137 186 Y CA 0.986 59.028 58.100 -0.096 0.000 1.181 186 Y CB -0.415 38.052 38.460 0.012 0.000 0.989 186 Y HN 0.140 nan 8.280 nan 0.000 0.527 187 A N -0.119 122.679 122.820 -0.036 0.000 1.972 187 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 187 A C 2.185 179.768 177.584 -0.000 0.000 1.169 187 A CA 1.300 53.316 52.037 -0.035 0.000 0.635 187 A CB -0.941 17.959 19.000 -0.168 0.000 0.810 187 A HN 0.479 nan 8.150 nan 0.000 0.446 188 L N -0.954 120.244 121.223 -0.041 0.000 2.056 188 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 188 L C 3.124 179.982 176.870 -0.021 0.000 1.078 188 L CA 1.076 55.902 54.840 -0.024 0.000 0.749 188 L CB -0.558 41.466 42.059 -0.058 0.000 0.901 188 L HN 0.440 nan 8.230 nan 0.000 0.433 189 A N 0.185 122.980 122.820 -0.042 0.000 1.902 189 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 189 A C 2.176 179.768 177.584 0.014 0.000 1.181 189 A CA 1.297 53.322 52.037 -0.020 0.000 0.623 189 A CB -0.500 18.479 19.000 -0.035 0.000 0.818 189 A HN 0.263 nan 8.150 nan 0.000 0.443 190 I N 0.032 120.601 120.570 -0.002 0.000 2.163 190 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 190 I C 2.946 179.076 176.117 0.021 0.000 1.085 190 I CA 1.614 62.869 61.300 -0.075 0.000 1.347 190 I CB -1.521 36.410 38.000 -0.115 0.000 1.044 190 I HN 0.381 nan 8.210 nan 0.000 0.408 191 A N 0.391 123.253 122.820 0.069 0.000 1.933 191 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 191 A C 2.462 179.969 177.584 -0.129 0.000 1.175 191 A CA 1.183 53.295 52.037 0.124 0.000 0.628 191 A CB -0.513 18.618 19.000 0.218 0.000 0.814 191 A HN 0.225 nan 8.150 nan 0.000 0.444 192 R N 0.052 120.498 120.500 -0.090 0.000 2.080 192 R HA -0.104 4.236 4.340 -0.000 0.000 0.236 192 R C 1.963 178.197 176.300 -0.110 0.000 1.137 192 R CA 1.955 57.974 56.100 -0.134 0.000 0.943 192 R CB -0.744 29.523 30.300 -0.055 0.000 0.846 192 R HN 0.630 nan 8.270 nan 0.000 0.431 193 I N 0.131 120.712 120.570 0.017 0.000 2.226 193 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 193 I C 2.302 178.489 176.117 0.117 0.000 1.100 193 I CA 0.878 62.239 61.300 0.101 0.000 1.374 193 I CB -0.413 37.754 38.000 0.278 0.000 1.057 193 I HN 0.070 nan 8.210 nan 0.000 0.413 194 F N 2.292 122.157 119.950 -0.142 0.000 2.095 194 F HA -0.257 4.269 4.527 -0.000 0.000 0.298 194 F C 2.498 178.205 175.800 -0.155 0.000 1.104 194 F CA 1.843 59.724 58.000 -0.197 0.000 1.232 194 F CB -0.580 38.287 39.000 -0.222 0.000 0.987 194 F HN -0.087 nan 8.300 nan 0.000 0.475 195 K N 0.273 120.341 120.400 -0.554 0.000 2.097 195 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 195 K C 2.229 178.639 176.600 -0.317 0.000 1.049 195 K CA 1.768 57.593 56.287 -0.770 0.000 0.933 195 K CB -0.428 31.341 32.500 -1.218 0.000 0.717 195 K HN 0.438 nan 8.250 nan 0.000 0.442 196 E N -0.015 120.073 120.200 -0.188 0.000 2.152 196 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 196 E C 1.437 178.005 176.600 -0.053 0.000 0.983 196 E CA 0.835 57.178 56.400 -0.095 0.000 0.818 196 E CB 0.316 29.983 29.700 -0.055 0.000 0.758 196 E HN 0.152 nan 8.360 nan 0.000 0.467 197 K N -0.627 119.789 120.400 0.026 0.000 2.262 197 K HA 0.059 4.379 4.320 -0.000 0.000 0.200 197 K C 0.664 177.278 176.600 0.023 0.000 1.049 197 K CA 0.337 56.665 56.287 0.068 0.000 0.979 197 K CB 0.479 33.132 32.500 0.256 0.000 0.773 197 K HN 0.089 nan 8.250 nan 0.000 0.474 198 C N 2.540 121.839 119.300 -0.001 0.000 3.465 198 C HA 0.225 4.685 4.460 -0.000 0.000 0.193 198 C C -1.432 173.471 174.990 -0.145 0.000 1.515 198 C CA -1.194 57.789 59.018 -0.058 0.000 1.340 198 C CB 0.953 28.759 27.740 0.109 0.000 1.928 198 C HN 0.194 nan 8.230 nan 0.000 0.510 199 P HA -0.156 nan 4.420 nan 0.000 0.216 199 P C 1.250 178.678 177.300 0.214 0.000 1.153 199 P CA 1.864 64.965 63.100 0.001 0.000 0.858 199 P CB 0.111 31.797 31.700 -0.024 0.000 0.789 200 W N 0.454 121.790 121.300 0.060 0.000 2.381 200 W HA -0.028 4.632 4.660 -0.000 0.000 0.301 200 W C 2.547 179.121 176.519 0.091 0.000 1.205 200 W CA 1.144 58.542 57.345 0.088 0.000 1.285 200 W CB -2.434 27.090 29.460 0.107 0.000 1.133 200 W HN 0.008 nan 8.180 nan 0.000 0.521 201 T N 0.776 115.507 114.554 0.295 0.000 2.746 201 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 201 T C 1.607 176.329 174.700 0.036 0.000 1.039 201 T CA 1.576 63.768 62.100 0.154 0.000 1.142 201 T CB -0.750 68.209 68.868 0.151 0.000 0.866 201 T HN -0.008 nan 8.240 nan 0.000 0.444 202 F N 2.273 122.069 119.950 -0.257 0.000 2.102 202 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 202 F C 2.364 178.164 175.800 0.001 0.000 1.105 202 F CA 1.287 59.126 58.000 -0.268 0.000 1.239 202 F CB -0.159 38.569 39.000 -0.453 0.000 0.991 202 F HN 0.002 nan 8.300 nan 0.000 0.474 203 E N 0.515 120.757 120.200 0.069 0.000 2.072 203 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 203 E C 2.430 179.011 176.600 -0.033 0.000 0.985 203 E CA 1.155 57.550 56.400 -0.009 0.000 0.801 203 E CB -0.995 28.774 29.700 0.115 0.000 0.750 203 E HN 0.472 nan 8.360 nan 0.000 0.452 204 A N 1.068 123.945 122.820 0.096 0.000 1.902 204 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 204 A C 2.096 179.779 177.584 0.166 0.000 1.181 204 A CA 1.361 53.517 52.037 0.200 0.000 0.623 204 A CB -0.809 18.345 19.000 0.257 0.000 0.818 204 A HN 0.276 nan 8.150 nan 0.000 0.443 205 F N 0.918 120.809 119.950 -0.099 0.000 2.069 205 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 205 F C 1.942 177.665 175.800 -0.129 0.000 1.113 205 F CA 1.793 59.723 58.000 -0.118 0.000 1.214 205 F CB -0.666 38.237 39.000 -0.163 0.000 0.978 205 F HN 0.151 nan 8.300 nan 0.000 0.474 206 L N 0.135 121.039 121.223 -0.531 0.000 2.042 206 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 206 L C 2.635 179.299 176.870 -0.343 0.000 1.076 206 L CA 2.024 56.525 54.840 -0.566 0.000 0.749 206 L CB -0.858 40.874 42.059 -0.545 0.000 0.893 206 L HN 0.179 nan 8.230 nan 0.000 0.432 207 K N -0.454 119.749 120.400 -0.329 0.000 2.057 207 K HA -0.171 4.148 4.320 -0.000 0.000 0.206 207 K C 1.800 178.063 176.600 -0.562 0.000 1.050 207 K CA 1.647 57.646 56.287 -0.479 0.000 0.935 207 K CB 0.020 32.125 32.500 -0.658 0.000 0.715 207 K HN 0.257 nan 8.250 nan 0.000 0.439 208 Y N -2.117 118.135 120.300 -0.079 0.000 2.535 208 Y HA 0.321 4.871 4.550 -0.000 0.000 0.264 208 Y C 1.613 177.481 175.900 -0.052 0.000 1.087 208 Y CA 0.152 58.218 58.100 -0.056 0.000 1.285 208 Y CB 0.823 39.269 38.460 -0.023 0.000 1.200 208 Y HN 0.097 nan 8.280 nan 0.000 0.514 209 A N -1.618 121.251 122.820 0.081 0.000 2.312 209 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 209 A C -0.289 177.272 177.584 -0.038 0.000 1.256 209 A CA -0.227 51.866 52.037 0.094 0.000 0.966 209 A CB -0.435 18.733 19.000 0.281 0.000 1.053 209 A HN 0.261 nan 8.150 nan 0.000 0.510 210 Y N 2.493 122.403 120.300 -0.651 0.000 2.632 210 Y HA 0.212 4.762 4.550 -0.000 0.000 0.329 210 Y C 0.865 176.570 175.900 -0.325 0.000 1.174 210 Y CA 0.361 57.949 58.100 -0.854 0.000 1.469 210 Y CB 0.590 38.261 38.460 -1.314 0.000 1.242 210 Y HN 0.165 nan 8.280 nan 0.000 0.540 211 K N 4.240 124.303 120.400 -0.562 0.000 2.353 211 K HA 0.234 4.554 4.320 -0.000 0.000 0.195 211 K C 1.040 177.220 176.600 -0.701 0.000 1.031 211 K CA 0.332 56.323 56.287 -0.495 0.000 1.079 211 K CB 0.509 32.883 32.500 -0.211 0.000 0.857 211 K HN 0.809 nan 8.250 nan 0.000 0.535 212 G N 1.577 109.576 108.800 -1.333 0.000 2.553 212 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.278 212 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.278 212 G C 0.142 174.638 174.900 -0.674 0.000 1.349 212 G CA -0.091 44.520 45.100 -0.814 0.000 1.037 212 G HN 0.198 nan 8.290 nan 0.000 0.508 213 D N -1.942 118.384 120.400 -0.123 0.000 2.626 213 D HA -0.092 4.548 4.640 -0.000 0.000 0.274 213 D C 2.390 178.783 176.300 0.155 0.000 1.045 213 D CA 0.622 54.627 54.000 0.008 0.000 0.925 213 D CB -0.336 40.473 40.800 0.015 0.000 1.260 213 D HN 0.497 nan 8.370 nan 0.000 0.490 214 I N -0.396 120.281 120.570 0.179 0.000 2.335 214 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 214 I C 2.204 178.412 176.117 0.152 0.000 1.129 214 I CA 0.981 62.371 61.300 0.150 0.000 1.402 214 I CB -0.482 37.588 38.000 0.117 0.000 1.069 214 I HN -0.125 nan 8.210 nan 0.000 0.424 215 L N 0.739 122.084 121.223 0.203 0.000 2.362 215 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 215 L C 2.255 179.139 176.870 0.023 0.000 1.134 215 L CA 1.160 56.008 54.840 0.013 0.000 0.807 215 L CB -0.442 41.364 42.059 -0.423 0.000 0.927 215 L HN 0.277 nan 8.230 nan 0.000 0.447 216 K N -0.799 119.674 120.400 0.122 0.000 2.404 216 K HA 0.013 4.333 4.320 -0.000 0.000 0.194 216 K C 1.400 178.028 176.600 0.047 0.000 1.023 216 K CA 0.219 56.543 56.287 0.061 0.000 1.094 216 K CB 0.442 32.987 32.500 0.075 0.000 0.841 216 K HN 0.221 nan 8.250 nan 0.000 0.523 217 E N 0.007 120.244 120.200 0.062 0.000 2.306 217 E HA 0.056 4.406 4.350 -0.000 0.000 0.201 217 E C -0.138 176.492 176.600 0.050 0.000 0.874 217 E CA 0.344 56.774 56.400 0.049 0.000 0.972 217 E CB 0.873 30.604 29.700 0.052 0.000 0.957 217 E HN -0.123 nan 8.360 nan 0.000 0.492 218 V N 3.793 123.743 119.914 0.060 0.000 2.353 218 V HA 0.067 4.187 4.120 -0.000 0.000 0.264 218 V C 0.361 176.490 176.094 0.058 0.000 1.049 218 V CA -0.121 62.213 62.300 0.057 0.000 0.896 218 V CB 0.674 32.532 31.823 0.059 0.000 1.025 218 V HN 0.183 nan 8.190 nan 0.000 0.475 219 Q N 4.510 124.339 119.800 0.050 0.000 2.304 219 Q HA 0.240 4.580 4.340 -0.000 0.000 0.315 219 Q C 0.008 176.035 176.000 0.046 0.000 1.075 219 Q CA 0.337 56.171 55.803 0.051 0.000 0.988 219 Q CB 0.393 29.154 28.738 0.037 0.000 1.146 219 Q HN 0.623 nan 8.270 nan 0.000 0.383 220 V N 0.000 119.951 119.914 0.061 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.302 62.300 0.003 0.000 1.235 220 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556