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 1q0u_1_B DATA FIRST_RESID 2 DATA SEQUENCE AETQFTRFPF QPFIIEAIKT LRFYKPTEIQ ERIIPGALRG ESXVGQSQTG DATA SEQUENCE TGKTHAYLLP IXEKIKPERA EVQAVITAPT RELATQIYHE TLKITKFCPK DATA SEQUENCE DRXIVARCLI GGTDKQKALE KLNVQPHIVI GTPGRINDFI REQALDVHTA DATA SEQUENCE HILVVDEADL XLDXGFITDV DQIAARXPKD LQXLVFSATI PEKLKPFLKK DATA SEQUENCE YXENPTFVHV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.599 177.584 0.024 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 E N 0.149 120.375 120.200 0.043 0.000 2.390 3 E HA 0.848 5.197 4.350 -0.000 0.000 0.249 3 E C -0.141 176.522 176.600 0.105 0.000 0.981 3 E CA -0.641 55.793 56.400 0.057 0.000 0.860 3 E CB 1.549 31.277 29.700 0.047 0.000 1.278 3 E HN 0.557 nan 8.360 nan 0.000 0.416 4 T N -0.214 114.417 114.554 0.128 0.000 2.916 4 T HA 0.098 4.448 4.350 -0.000 0.000 0.298 4 T C 0.006 174.841 174.700 0.224 0.000 1.031 4 T CA -0.587 61.645 62.100 0.220 0.000 0.993 4 T CB 0.957 69.968 68.868 0.238 0.000 1.045 4 T HN 0.341 nan 8.240 nan 0.000 0.454 5 Q N 3.013 122.945 119.800 0.219 0.000 2.443 5 Q HA -0.064 4.276 4.340 -0.000 0.000 0.213 5 Q C 0.961 176.965 176.000 0.007 0.000 0.982 5 Q CA 1.146 56.982 55.803 0.055 0.000 0.894 5 Q CB -0.188 28.523 28.738 -0.045 0.000 0.947 5 Q HN 0.796 nan 8.270 nan 0.000 0.480 6 F N 1.276 121.294 119.950 0.114 0.000 2.546 6 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 6 F C 2.547 178.484 175.800 0.228 0.000 1.120 6 F CA 1.444 59.623 58.000 0.298 0.000 1.456 6 F CB -0.539 38.705 39.000 0.407 0.000 1.088 6 F HN 0.156 nan 8.300 nan 0.000 0.572 7 T N -1.073 113.612 114.554 0.217 0.000 2.849 7 T HA -0.281 4.069 4.350 -0.000 0.000 0.270 7 T C 2.007 176.675 174.700 -0.053 0.000 1.066 7 T CA 1.261 63.424 62.100 0.104 0.000 1.130 7 T CB -0.680 68.222 68.868 0.056 0.000 0.864 7 T HN 0.493 nan 8.240 nan 0.000 0.481 8 R N 0.782 121.138 120.500 -0.241 0.000 2.159 8 R HA 0.014 4.353 4.340 -0.000 0.000 0.237 8 R C 0.122 176.080 176.300 -0.570 0.000 1.131 8 R CA 0.700 56.522 56.100 -0.463 0.000 0.982 8 R CB -0.869 29.033 30.300 -0.664 0.000 0.868 8 R HN 0.445 nan 8.270 nan 0.000 0.453 9 F N 1.491 121.355 119.950 -0.143 0.000 2.378 9 F HA 0.364 4.891 4.527 -0.000 0.000 0.325 9 F C -1.640 173.942 175.800 -0.363 0.000 1.097 9 F CA -3.447 54.329 58.000 -0.372 0.000 1.079 9 F CB 0.815 39.319 39.000 -0.827 0.000 1.240 9 F HN -0.152 nan 8.300 nan 0.000 0.519 10 P HA 0.124 nan 4.420 nan 0.000 0.218 10 P C -0.856 176.389 177.300 -0.092 0.000 1.793 10 P CA 0.278 63.311 63.100 -0.112 0.000 0.941 10 P CB -0.649 31.004 31.700 -0.077 0.000 1.919 11 F N 0.153 120.161 119.950 0.097 0.000 2.377 11 F HA 0.264 4.791 4.527 -0.000 0.000 0.328 11 F C 1.536 177.323 175.800 -0.023 0.000 1.094 11 F CA -1.106 56.904 58.000 0.018 0.000 1.093 11 F CB 1.058 40.059 39.000 0.002 0.000 1.214 11 F HN -0.069 nan 8.300 nan 0.000 0.518 12 Q N 3.180 123.072 119.800 0.153 0.000 2.474 12 Q HA 0.013 4.353 4.340 -0.000 0.000 0.256 12 Q C -1.645 174.368 176.000 0.022 0.000 1.048 12 Q CA -1.217 54.637 55.803 0.085 0.000 0.922 12 Q CB 0.107 28.922 28.738 0.129 0.000 1.288 12 Q HN 0.318 nan 8.270 nan 0.000 0.484 13 P HA -0.217 nan 4.420 nan 0.000 0.217 13 P C 0.811 178.142 177.300 0.052 0.000 1.148 13 P CA 1.315 64.457 63.100 0.071 0.000 0.828 13 P CB -0.072 31.688 31.700 0.099 0.000 0.783 14 F N -1.025 118.942 119.950 0.028 0.000 2.216 14 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 14 F C 1.886 177.639 175.800 -0.079 0.000 1.085 14 F CA 1.059 59.069 58.000 0.017 0.000 1.326 14 F CB -1.530 37.513 39.000 0.072 0.000 1.027 14 F HN -0.193 nan 8.300 nan 0.000 0.497 15 I N 0.558 120.613 120.570 -0.857 0.000 2.252 15 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 15 I C 2.427 178.248 176.117 -0.494 0.000 1.102 15 I CA 0.648 61.473 61.300 -0.790 0.000 1.385 15 I CB -0.496 36.960 38.000 -0.907 0.000 1.064 15 I HN 0.162 nan 8.210 nan 0.000 0.414 16 I N 0.901 121.302 120.570 -0.280 0.000 2.208 16 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 16 I C 2.574 178.534 176.117 -0.263 0.000 1.097 16 I CA 1.670 62.874 61.300 -0.160 0.000 1.363 16 I CB -1.201 36.790 38.000 -0.014 0.000 1.051 16 I HN 0.296 nan 8.210 nan 0.000 0.413 17 E N 1.263 121.291 120.200 -0.286 0.000 2.110 17 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 17 E C 2.218 178.288 176.600 -0.883 0.000 0.988 17 E CA 1.588 57.736 56.400 -0.420 0.000 0.804 17 E CB -0.111 29.444 29.700 -0.243 0.000 0.745 17 E HN 0.394 nan 8.360 nan 0.000 0.458 18 A N 0.571 122.797 122.820 -0.991 0.000 1.902 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 18 A C 2.314 179.443 177.584 -0.759 0.000 1.181 18 A CA 1.482 52.868 52.037 -1.084 0.000 0.623 18 A CB -0.706 17.957 19.000 -0.561 0.000 0.818 18 A HN 0.364 nan 8.150 nan 0.000 0.443 19 I N -0.259 119.913 120.570 -0.663 0.000 2.163 19 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 19 I C 2.415 178.186 176.117 -0.578 0.000 1.085 19 I CA 1.772 62.646 61.300 -0.709 0.000 1.347 19 I CB -0.324 37.297 38.000 -0.631 0.000 1.044 19 I HN 0.335 nan 8.210 nan 0.000 0.408 20 K N 0.160 120.319 120.400 -0.403 0.000 2.097 20 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 20 K C 1.996 178.429 176.600 -0.280 0.000 1.049 20 K CA 1.817 57.951 56.287 -0.256 0.000 0.933 20 K CB -0.418 31.980 32.500 -0.171 0.000 0.717 20 K HN 0.319 nan 8.250 nan 0.000 0.442 21 T N 1.874 116.199 114.554 -0.381 0.000 2.915 21 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 21 T C 1.669 176.186 174.700 -0.305 0.000 1.071 21 T CA 0.766 62.708 62.100 -0.264 0.000 1.132 21 T CB -0.033 68.722 68.868 -0.188 0.000 0.878 21 T HN 0.115 nan 8.240 nan 0.000 0.479 22 L N 0.246 121.140 121.223 -0.548 0.000 2.552 22 L HA 0.210 4.550 4.340 -0.000 0.000 0.227 22 L C 0.831 177.356 176.870 -0.575 0.000 1.146 22 L CA 0.285 54.655 54.840 -0.783 0.000 0.858 22 L CB -0.240 40.804 42.059 -1.691 0.000 0.969 22 L HN 0.187 nan 8.230 nan 0.000 0.451 23 R N -1.621 118.696 120.500 -0.305 0.000 3.656 23 R HA -0.175 4.165 4.340 -0.000 0.000 0.297 23 R C -0.478 175.962 176.300 0.232 0.000 1.166 23 R CA 0.384 56.475 56.100 -0.015 0.000 0.799 23 R CB -2.555 27.779 30.300 0.056 0.000 1.285 23 R HN 0.198 nan 8.270 nan 0.000 0.477 24 F N 1.344 121.218 119.950 -0.127 0.000 2.368 24 F HA 0.118 4.645 4.527 -0.000 0.000 0.362 24 F C 1.826 177.673 175.800 0.079 0.000 1.137 24 F CA -1.021 56.907 58.000 -0.121 0.000 1.161 24 F CB 0.295 38.987 39.000 -0.513 0.000 1.265 24 F HN 0.123 nan 8.300 nan 0.000 0.530 25 Y N 2.499 122.977 120.300 0.297 0.000 2.231 25 Y HA 0.152 4.702 4.550 -0.000 0.000 0.294 25 Y C 0.387 176.471 175.900 0.306 0.000 1.120 25 Y CA 0.264 58.511 58.100 0.245 0.000 1.141 25 Y CB 0.081 38.619 38.460 0.129 0.000 1.022 25 Y HN 0.289 nan 8.280 nan 0.000 0.523 26 K N 1.719 121.893 120.400 -0.377 0.000 2.427 26 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 26 K C -3.262 173.160 176.600 -0.297 0.000 0.931 26 K CA -2.324 53.798 56.287 -0.275 0.000 0.793 26 K CB 2.252 34.583 32.500 -0.283 0.000 1.211 26 K HN -0.125 nan 8.250 nan 0.000 0.426 27 P HA -0.045 nan 4.420 nan 0.000 0.265 27 P C -0.238 176.930 177.300 -0.219 0.000 1.187 27 P CA 0.102 62.903 63.100 -0.500 0.000 0.766 27 P CB 0.551 31.939 31.700 -0.520 0.000 0.820 28 T N -0.997 113.473 114.554 -0.140 0.000 2.732 28 T HA 0.141 4.491 4.350 -0.000 0.000 0.287 28 T C 1.175 175.835 174.700 -0.067 0.000 0.993 28 T CA -0.342 61.692 62.100 -0.111 0.000 0.966 28 T CB 0.508 69.314 68.868 -0.104 0.000 1.047 28 T HN 0.359 nan 8.240 nan 0.000 0.527 29 E N -0.298 119.875 120.200 -0.045 0.000 2.038 29 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 29 E C 1.967 178.567 176.600 -0.000 0.000 1.000 29 E CA 1.296 57.684 56.400 -0.020 0.000 0.803 29 E CB -0.339 29.356 29.700 -0.009 0.000 0.750 29 E HN 0.672 nan 8.360 nan 0.000 0.448 30 I N 1.405 121.979 120.570 0.007 0.000 2.264 30 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 30 I C 2.112 178.254 176.117 0.042 0.000 1.111 30 I CA 1.612 62.934 61.300 0.038 0.000 1.382 30 I CB 0.016 38.050 38.000 0.056 0.000 1.060 30 I HN 0.107 nan 8.210 nan 0.000 0.418 31 Q N 0.079 119.886 119.800 0.012 0.000 2.079 31 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 31 Q C 2.111 178.126 176.000 0.025 0.000 0.974 31 Q CA 1.617 57.423 55.803 0.005 0.000 0.840 31 Q CB -0.292 28.449 28.738 0.006 0.000 0.898 31 Q HN 0.565 nan 8.270 nan 0.000 0.430 32 E N 0.704 120.937 120.200 0.055 0.000 2.085 32 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 32 E C 2.031 178.688 176.600 0.094 0.000 0.994 32 E CA 0.904 57.372 56.400 0.114 0.000 0.801 32 E CB -0.062 29.657 29.700 0.032 0.000 0.743 32 E HN 0.318 nan 8.360 nan 0.000 0.453 33 R N 0.210 120.741 120.500 0.051 0.000 2.119 33 R HA 0.038 4.378 4.340 -0.000 0.000 0.222 33 R C 2.287 178.615 176.300 0.046 0.000 1.088 33 R CA 0.579 56.702 56.100 0.039 0.000 0.984 33 R CB -0.153 30.156 30.300 0.015 0.000 0.884 33 R HN 0.221 nan 8.270 nan 0.000 0.447 34 I N 0.667 121.275 120.570 0.064 0.000 2.628 34 I HA -0.064 4.106 4.170 -0.000 0.000 0.255 34 I C 2.401 178.557 176.117 0.064 0.000 1.119 34 I CA 0.415 61.769 61.300 0.089 0.000 1.448 34 I CB -0.579 37.535 38.000 0.189 0.000 1.133 34 I HN -0.017 nan 8.210 nan 0.000 0.438 35 I N 2.107 122.677 120.570 0.001 0.000 2.065 35 I HA -0.299 3.871 4.170 -0.000 0.000 0.236 35 I C -0.296 175.805 176.117 -0.028 0.000 1.028 35 I CA 2.271 63.509 61.300 -0.104 0.000 1.299 35 I CB -2.154 35.523 38.000 -0.538 0.000 1.015 35 I HN 0.138 nan 8.210 nan 0.000 0.396 36 P HA -0.185 nan 4.420 nan 0.000 0.215 36 P C 1.586 178.912 177.300 0.043 0.000 1.163 36 P CA 2.244 65.384 63.100 0.067 0.000 0.894 36 P CB -0.426 31.333 31.700 0.098 0.000 0.791 37 G N -0.178 108.649 108.800 0.046 0.000 2.440 37 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 37 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 37 G C 1.724 176.654 174.900 0.050 0.000 1.154 37 G CA 1.139 46.264 45.100 0.042 0.000 0.767 37 G HN 0.383 nan 8.290 nan 0.000 0.552 38 A N 0.639 123.496 122.820 0.062 0.000 1.902 38 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 38 A C 2.433 180.063 177.584 0.077 0.000 1.181 38 A CA 1.339 53.426 52.037 0.083 0.000 0.623 38 A CB -0.399 18.672 19.000 0.118 0.000 0.818 38 A HN 0.364 nan 8.150 nan 0.000 0.443 39 L N -0.606 120.651 121.223 0.056 0.000 2.079 39 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 39 L C 2.461 179.363 176.870 0.052 0.000 1.081 39 L CA 1.739 56.608 54.840 0.049 0.000 0.752 39 L CB -0.471 41.587 42.059 -0.002 0.000 0.896 39 L HN 0.426 nan 8.230 nan 0.000 0.433 40 R N 0.403 120.930 120.500 0.044 0.000 2.323 40 R HA 0.191 4.531 4.340 -0.000 0.000 0.198 40 R C 1.224 177.555 176.300 0.051 0.000 0.988 40 R CA 0.619 56.744 56.100 0.042 0.000 1.041 40 R CB -0.275 30.044 30.300 0.032 0.000 0.926 40 R HN 0.333 nan 8.270 nan 0.000 0.476 41 G N 1.061 109.900 108.800 0.065 0.000 2.132 41 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.234 41 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.234 41 G C -0.411 174.524 174.900 0.059 0.000 0.989 41 G CA -0.286 44.859 45.100 0.075 0.000 0.676 41 G HN 0.449 nan 8.290 nan 0.000 0.522 42 E N 0.868 121.097 120.200 0.049 0.000 2.354 42 E HA 0.509 4.859 4.350 -0.000 0.000 0.269 42 E C 0.724 177.342 176.600 0.029 0.000 1.036 42 E CA 0.031 56.453 56.400 0.036 0.000 0.876 42 E CB 0.840 30.558 29.700 0.031 0.000 1.009 42 E HN 0.224 nan 8.360 nan 0.000 0.416 46 G N 2.999 111.464 108.800 -0.558 0.000 2.468 46 G HA2 0.569 4.529 3.960 -0.000 0.000 0.315 46 G HA3 0.569 4.529 3.960 -0.000 0.000 0.315 46 G C -0.608 174.151 174.900 -0.234 0.000 1.203 46 G CA -0.388 44.468 45.100 -0.407 0.000 0.962 46 G HN 0.688 nan 8.290 nan 0.000 0.476 47 Q N 1.759 121.339 119.800 -0.366 0.000 2.349 47 Q HA 0.557 4.897 4.340 -0.000 0.000 0.254 47 Q C -0.167 175.772 176.000 -0.102 0.000 0.980 47 Q CA -0.363 55.278 55.803 -0.270 0.000 0.924 47 Q CB 0.630 29.032 28.738 -0.558 0.000 1.209 47 Q HN 0.712 nan 8.270 nan 0.000 0.445 48 S N 1.943 117.660 115.700 0.028 0.000 2.627 48 S HA 0.182 4.652 4.470 -0.000 0.000 0.268 48 S C -1.206 173.446 174.600 0.087 0.000 1.130 48 S CA -1.179 57.071 58.200 0.084 0.000 0.819 48 S CB 0.653 63.908 63.200 0.092 0.000 1.100 48 S HN 0.761 nan 8.310 nan 0.000 0.465 49 Q N 1.061 120.906 119.800 0.075 0.000 2.364 49 Q HA 0.451 4.791 4.340 -0.000 0.000 0.267 49 Q C -0.338 175.694 176.000 0.054 0.000 0.999 49 Q CA -0.136 55.703 55.803 0.060 0.000 0.886 49 Q CB -0.025 28.742 28.738 0.048 0.000 1.243 49 Q HN 0.620 nan 8.270 nan 0.000 0.415 50 T N 1.357 115.940 114.554 0.049 0.000 2.855 50 T HA 0.489 4.839 4.350 -0.000 0.000 0.322 50 T C 0.328 175.038 174.700 0.017 0.000 1.088 50 T CA 0.487 62.610 62.100 0.038 0.000 1.104 50 T CB 0.553 69.444 68.868 0.038 0.000 0.996 50 T HN 0.909 nan 8.240 nan 0.000 0.549 51 G N 0.452 109.251 108.800 -0.003 0.000 2.358 51 G HA2 0.258 4.218 3.960 -0.000 0.000 0.303 51 G HA3 0.258 4.218 3.960 -0.000 0.000 0.303 51 G C 0.508 175.383 174.900 -0.042 0.000 1.537 51 G CA -0.315 44.777 45.100 -0.013 0.000 0.928 51 G HN 0.506 nan 8.290 nan 0.000 0.656 52 T N 0.719 115.262 114.554 -0.018 0.000 2.822 52 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 52 T C 2.559 177.254 174.700 -0.009 0.000 1.064 52 T CA 2.645 64.746 62.100 0.001 0.000 1.131 52 T CB -0.412 68.519 68.868 0.105 0.000 0.858 52 T HN 1.165 nan 8.240 nan 0.000 0.483 53 G N 1.889 110.651 108.800 -0.063 0.000 2.421 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 53 G C 1.514 176.348 174.900 -0.110 0.000 1.171 53 G CA 0.954 45.985 45.100 -0.114 0.000 0.775 53 G HN 0.436 nan 8.290 nan 0.000 0.543 54 K N 0.375 120.702 120.400 -0.120 0.000 2.097 54 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 54 K C 2.380 178.731 176.600 -0.415 0.000 1.050 54 K CA 1.715 57.893 56.287 -0.182 0.000 0.938 54 K CB -0.793 31.646 32.500 -0.102 0.000 0.718 54 K HN 0.253 nan 8.250 nan 0.000 0.442 55 T N 1.163 115.456 114.554 -0.434 0.000 2.665 55 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 55 T C 1.648 175.702 174.700 -1.077 0.000 1.035 55 T CA 1.454 63.046 62.100 -0.848 0.000 1.151 55 T CB -0.378 68.162 68.868 -0.547 0.000 0.862 55 T HN 0.395 nan 8.240 nan 0.000 0.438 56 H N 0.398 119.196 119.070 -0.453 0.000 2.495 56 H HA 0.250 4.806 4.556 -0.000 0.000 0.287 56 H C 2.495 177.670 175.328 -0.255 0.000 1.033 56 H CA 0.874 56.741 56.048 -0.302 0.000 1.307 56 H CB -0.310 29.412 29.762 -0.067 0.000 1.401 56 H HN 0.391 nan 8.280 nan 0.000 0.555 57 A N 1.191 123.904 122.820 -0.178 0.000 1.972 57 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 57 A C 2.074 179.646 177.584 -0.019 0.000 1.169 57 A CA 1.714 53.711 52.037 -0.067 0.000 0.635 57 A CB -0.739 18.246 19.000 -0.026 0.000 0.810 57 A HN 0.603 nan 8.150 nan 0.000 0.446 58 Y N -2.941 117.266 120.300 -0.154 0.000 2.522 58 Y HA 0.391 4.941 4.550 -0.000 0.000 0.277 58 Y C 1.697 177.565 175.900 -0.053 0.000 1.104 58 Y CA -0.035 58.021 58.100 -0.072 0.000 1.260 58 Y CB -0.489 37.911 38.460 -0.100 0.000 1.151 58 Y HN 0.043 nan 8.280 nan 0.000 0.539 59 L N 0.450 121.484 121.223 -0.316 0.000 2.046 59 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 59 L C 2.324 179.159 176.870 -0.059 0.000 1.077 59 L CA 1.422 56.172 54.840 -0.150 0.000 0.747 59 L CB -0.525 41.330 42.059 -0.341 0.000 0.896 59 L HN 0.334 nan 8.230 nan 0.000 0.432 60 L N -0.271 120.904 121.223 -0.080 0.000 1.994 60 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 60 L C -0.161 176.690 176.870 -0.032 0.000 1.071 60 L CA 1.382 56.100 54.840 -0.204 0.000 0.745 60 L CB -2.105 39.715 42.059 -0.398 0.000 0.892 60 L HN 0.222 nan 8.230 nan 0.000 0.431 61 P HA -0.125 nan 4.420 nan 0.000 0.217 61 P C 1.090 178.491 177.300 0.169 0.000 1.150 61 P CA 1.287 64.545 63.100 0.264 0.000 0.832 61 P CB 0.111 31.922 31.700 0.185 0.000 0.787 65 K N 0.997 121.490 120.400 0.156 0.000 2.418 65 K HA 0.196 4.516 4.320 -0.000 0.000 0.195 65 K C 0.604 177.298 176.600 0.158 0.000 1.035 65 K CA 0.082 56.467 56.287 0.162 0.000 1.003 65 K CB 0.359 32.978 32.500 0.199 0.000 0.793 65 K HN 0.236 nan 8.250 nan 0.000 0.494 66 I N 2.283 122.931 120.570 0.131 0.000 2.754 66 I HA -0.044 4.126 4.170 -0.000 0.000 0.285 66 I C 0.593 176.736 176.117 0.044 0.000 1.166 66 I CA 0.170 61.521 61.300 0.086 0.000 1.417 66 I CB 0.210 38.221 38.000 0.018 0.000 1.382 66 I HN -0.169 nan 8.210 nan 0.000 0.588 67 K N 7.888 128.298 120.400 0.017 0.000 2.414 67 K HA 0.272 4.592 4.320 -0.000 0.000 0.251 67 K C -1.817 174.737 176.600 -0.077 0.000 1.037 67 K CA -1.515 54.771 56.287 -0.001 0.000 0.980 67 K CB 1.543 34.060 32.500 0.029 0.000 1.280 67 K HN 0.270 nan 8.250 nan 0.000 0.451 68 P HA -0.240 nan 4.420 nan 0.000 0.217 68 P C 1.086 178.379 177.300 -0.010 0.000 1.148 68 P CA 1.365 64.306 63.100 -0.264 0.000 0.828 68 P CB 0.341 31.916 31.700 -0.207 0.000 0.783 69 E N 0.610 120.822 120.200 0.021 0.000 2.274 69 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 69 E C 0.678 177.334 176.600 0.093 0.000 0.996 69 E CA 0.553 56.989 56.400 0.059 0.000 0.840 69 E CB -0.589 29.130 29.700 0.032 0.000 0.772 69 E HN 0.249 nan 8.360 nan 0.000 0.491 70 R N 1.133 121.696 120.500 0.105 0.000 2.242 70 R HA 0.342 4.682 4.340 -0.000 0.000 0.334 70 R C -0.332 176.073 176.300 0.175 0.000 1.071 70 R CA 0.284 56.450 56.100 0.109 0.000 0.922 70 R CB 0.921 31.270 30.300 0.082 0.000 1.023 70 R HN 0.092 nan 8.270 nan 0.000 0.458 71 A N 5.078 127.960 122.820 0.105 0.000 3.037 71 A HA 0.066 4.386 4.320 -0.000 0.000 0.272 71 A C 0.036 177.625 177.584 0.008 0.000 1.723 71 A CA -0.004 52.059 52.037 0.044 0.000 1.413 71 A CB -0.364 18.649 19.000 0.021 0.000 1.112 71 A HN 0.834 nan 8.150 nan 0.000 0.606 72 E N -0.633 119.582 120.200 0.024 0.000 2.416 72 E HA 0.420 4.770 4.350 -0.000 0.000 0.280 72 E C -1.524 175.096 176.600 0.033 0.000 1.055 72 E CA -1.031 55.375 56.400 0.010 0.000 0.825 72 E CB 0.921 30.626 29.700 0.009 0.000 1.312 72 E HN -0.031 nan 8.360 nan 0.000 0.452 73 V N 1.792 121.712 119.914 0.011 0.000 2.521 73 V HA -0.000 4.120 4.120 -0.000 0.000 0.286 73 V C 0.657 176.785 176.094 0.057 0.000 1.034 73 V CA 0.506 62.821 62.300 0.025 0.000 1.045 73 V CB 0.586 32.411 31.823 0.004 0.000 0.974 73 V HN 0.709 nan 8.190 nan 0.000 0.480 74 Q N 2.960 122.813 119.800 0.089 0.000 2.322 74 Q HA 0.506 4.845 4.340 -0.000 0.000 0.250 74 Q C 0.379 176.336 176.000 -0.073 0.000 0.853 74 Q CA 0.452 56.321 55.803 0.109 0.000 0.951 74 Q CB 1.417 30.282 28.738 0.210 0.000 1.114 74 Q HN 0.861 nan 8.270 nan 0.000 0.523 75 A N 0.586 123.379 122.820 -0.045 0.000 2.488 75 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 75 A C -1.302 176.253 177.584 -0.048 0.000 1.044 75 A CA -0.469 51.514 52.037 -0.091 0.000 0.693 75 A CB 1.829 20.790 19.000 -0.066 0.000 1.272 75 A HN -0.013 nan 8.150 nan 0.000 0.402 76 V N 3.096 122.971 119.914 -0.065 0.000 2.487 76 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 76 V C -0.633 175.420 176.094 -0.069 0.000 1.028 76 V CA -0.184 62.081 62.300 -0.058 0.000 0.860 76 V CB 1.437 33.227 31.823 -0.056 0.000 0.991 76 V HN 0.723 nan 8.190 nan 0.000 0.427 77 I N 4.636 125.168 120.570 -0.063 0.000 2.418 77 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 77 I C 0.250 176.320 176.117 -0.077 0.000 1.008 77 I CA -0.284 60.967 61.300 -0.080 0.000 1.104 77 I CB 2.250 40.235 38.000 -0.025 0.000 1.264 77 I HN 0.699 nan 8.210 nan 0.000 0.438 78 T N 2.800 117.303 114.554 -0.084 0.000 2.895 78 T HA 0.905 5.255 4.350 -0.000 0.000 0.283 78 T C -0.419 174.253 174.700 -0.046 0.000 1.014 78 T CA -0.740 61.319 62.100 -0.069 0.000 1.037 78 T CB 2.225 71.055 68.868 -0.063 0.000 1.006 78 T HN 0.683 nan 8.240 nan 0.000 0.468 79 A N 2.987 125.787 122.820 -0.035 0.000 2.539 79 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 79 A C -2.299 175.299 177.584 0.025 0.000 1.073 79 A CA -1.876 50.162 52.037 0.002 0.000 0.700 79 A CB 1.403 20.406 19.000 0.006 0.000 1.296 79 A HN 0.564 nan 8.150 nan 0.000 0.405 80 P HA 0.007 nan 4.420 nan 0.000 0.221 80 P C 0.680 178.093 177.300 0.189 0.000 1.150 80 P CA 1.827 65.054 63.100 0.213 0.000 0.800 80 P CB -0.027 31.785 31.700 0.186 0.000 0.787 81 T N -4.770 109.834 114.554 0.084 0.000 2.901 81 T HA 0.432 4.782 4.350 -0.000 0.000 0.293 81 T C 1.075 175.776 174.700 0.002 0.000 1.084 81 T CA -0.955 61.179 62.100 0.057 0.000 1.008 81 T CB 2.047 70.951 68.868 0.060 0.000 1.170 81 T HN -0.192 nan 8.240 nan 0.000 0.509 82 R N 0.283 120.777 120.500 -0.009 0.000 2.096 82 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 82 R C 1.877 178.158 176.300 -0.031 0.000 1.127 82 R CA 1.680 57.760 56.100 -0.032 0.000 0.968 82 R CB -0.307 29.979 30.300 -0.024 0.000 0.861 82 R HN 0.686 nan 8.270 nan 0.000 0.440 83 E N 0.926 121.119 120.200 -0.012 0.000 2.072 83 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 83 E C 1.999 178.586 176.600 -0.021 0.000 0.985 83 E CA 0.913 57.306 56.400 -0.012 0.000 0.801 83 E CB -0.254 29.451 29.700 0.008 0.000 0.750 83 E HN 0.234 nan 8.360 nan 0.000 0.452 84 L N 0.205 121.424 121.223 -0.007 0.000 2.093 84 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 84 L C 2.342 179.201 176.870 -0.018 0.000 1.085 84 L CA 1.158 55.996 54.840 -0.003 0.000 0.755 84 L CB -0.477 41.593 42.059 0.018 0.000 0.904 84 L HN 0.146 nan 8.230 nan 0.000 0.435 85 A N -0.502 122.299 122.820 -0.031 0.000 1.902 85 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 85 A C 2.376 179.925 177.584 -0.058 0.000 1.181 85 A CA 2.368 54.377 52.037 -0.046 0.000 0.623 85 A CB -0.997 17.957 19.000 -0.077 0.000 0.818 85 A HN 0.379 nan 8.150 nan 0.000 0.443 86 T N 0.169 114.667 114.554 -0.094 0.000 2.720 86 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 86 T C 2.063 176.565 174.700 -0.330 0.000 1.037 86 T CA 1.659 63.654 62.100 -0.176 0.000 1.144 86 T CB -0.290 68.473 68.868 -0.176 0.000 0.864 86 T HN 0.530 nan 8.240 nan 0.000 0.444 87 Q N 0.154 119.835 119.800 -0.197 0.000 2.124 87 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 87 Q C 2.457 178.422 176.000 -0.058 0.000 0.977 87 Q CA 1.078 56.806 55.803 -0.124 0.000 0.850 87 Q CB -0.381 28.344 28.738 -0.021 0.000 0.901 87 Q HN 0.560 nan 8.270 nan 0.000 0.429 88 I N -0.146 120.403 120.570 -0.034 0.000 2.252 88 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 88 I C 2.332 178.474 176.117 0.042 0.000 1.102 88 I CA 1.052 62.346 61.300 -0.011 0.000 1.385 88 I CB -0.403 37.623 38.000 0.044 0.000 1.064 88 I HN 0.132 nan 8.210 nan 0.000 0.414 89 Y N 1.525 121.767 120.300 -0.097 0.000 2.128 89 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 89 Y C 2.585 178.502 175.900 0.029 0.000 1.154 89 Y CA 1.702 59.767 58.100 -0.058 0.000 1.149 89 Y CB -0.916 37.481 38.460 -0.105 0.000 0.976 89 Y HN 0.258 nan 8.280 nan 0.000 0.505 90 H N -0.777 118.244 119.070 -0.082 0.000 2.352 90 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 90 H C 2.011 177.265 175.328 -0.123 0.000 1.097 90 H CA 0.919 56.866 56.048 -0.168 0.000 1.311 90 H CB 0.218 29.941 29.762 -0.065 0.000 1.377 90 H HN 0.287 nan 8.280 nan 0.000 0.504 91 E N 0.108 120.339 120.200 0.052 0.000 2.110 91 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 91 E C 2.493 179.087 176.600 -0.010 0.000 0.988 91 E CA 1.560 57.965 56.400 0.009 0.000 0.804 91 E CB -0.531 29.075 29.700 -0.158 0.000 0.745 91 E HN 0.652 nan 8.360 nan 0.000 0.458 92 T N -0.162 114.373 114.554 -0.033 0.000 2.708 92 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 92 T C 2.212 176.907 174.700 -0.008 0.000 1.037 92 T CA 0.944 63.042 62.100 -0.003 0.000 1.146 92 T CB -0.600 68.300 68.868 0.054 0.000 0.865 92 T HN 0.085 nan 8.240 nan 0.000 0.435 93 L N 0.527 121.697 121.223 -0.089 0.000 2.127 93 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 93 L C 2.921 179.770 176.870 -0.035 0.000 1.089 93 L CA 1.614 56.389 54.840 -0.108 0.000 0.757 93 L CB -0.545 41.381 42.059 -0.223 0.000 0.899 93 L HN 0.318 nan 8.230 nan 0.000 0.434 94 K N -0.173 120.221 120.400 -0.011 0.000 2.365 94 K HA -0.041 4.279 4.320 -0.000 0.000 0.199 94 K C 1.859 178.531 176.600 0.120 0.000 1.045 94 K CA 0.857 57.163 56.287 0.033 0.000 0.962 94 K CB 0.111 32.607 32.500 -0.007 0.000 0.759 94 K HN 0.343 nan 8.250 nan 0.000 0.469 95 I N 0.010 120.638 120.570 0.097 0.000 2.729 95 I HA -0.164 4.005 4.170 -0.000 0.000 0.256 95 I C 2.421 178.694 176.117 0.260 0.000 1.115 95 I CA 0.900 62.284 61.300 0.140 0.000 1.446 95 I CB -0.371 37.657 38.000 0.047 0.000 1.176 95 I HN 0.130 nan 8.210 nan 0.000 0.446 96 T N 0.140 114.791 114.554 0.163 0.000 2.881 96 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 96 T C 1.711 176.453 174.700 0.069 0.000 1.068 96 T CA 1.332 63.513 62.100 0.136 0.000 1.131 96 T CB -0.571 68.346 68.868 0.081 0.000 0.871 96 T HN 0.455 nan 8.240 nan 0.000 0.479 97 K N 0.079 120.499 120.400 0.033 0.000 2.360 97 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 97 K C 1.340 177.795 176.600 -0.242 0.000 1.046 97 K CA 0.926 57.135 56.287 -0.130 0.000 0.945 97 K CB -0.577 31.792 32.500 -0.218 0.000 0.750 97 K HN 0.390 nan 8.250 nan 0.000 0.464 98 F N 1.659 121.629 119.950 0.034 0.000 2.789 98 F HA 0.138 4.665 4.527 -0.000 0.000 0.300 98 F C 0.798 176.586 175.800 -0.020 0.000 1.132 98 F CA -0.733 57.312 58.000 0.075 0.000 1.404 98 F CB 0.046 39.151 39.000 0.174 0.000 1.114 98 F HN -0.025 nan 8.300 nan 0.000 0.584 99 C N 2.059 121.288 119.300 -0.118 0.000 2.703 99 C HA 0.143 4.603 4.460 -0.000 0.000 0.411 99 C C -1.618 173.178 174.990 -0.324 0.000 1.290 99 C CA -1.113 57.537 59.018 -0.613 0.000 2.054 99 C CB -0.257 27.181 27.740 -0.503 0.000 2.732 99 C HN 0.054 nan 8.230 nan 0.000 0.650 100 P HA 0.141 nan 4.420 nan 0.000 0.271 100 P C 0.442 177.652 177.300 -0.150 0.000 1.216 100 P CA 0.099 63.095 63.100 -0.174 0.000 0.771 100 P CB 0.426 32.038 31.700 -0.146 0.000 0.864 101 K N 1.380 121.720 120.400 -0.101 0.000 2.127 101 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 101 K C 0.674 177.239 176.600 -0.059 0.000 1.047 101 K CA 1.546 57.787 56.287 -0.077 0.000 0.927 101 K CB -0.150 32.315 32.500 -0.059 0.000 0.716 101 K HN 0.520 nan 8.250 nan 0.000 0.450 102 D N -0.058 120.309 120.400 -0.055 0.000 2.328 102 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 102 D C 0.508 176.784 176.300 -0.040 0.000 1.072 102 D CA 0.377 54.355 54.000 -0.036 0.000 0.850 102 D CB 0.468 41.253 40.800 -0.024 0.000 0.922 102 D HN 0.145 nan 8.370 nan 0.000 0.516 106 V N 4.771 124.984 119.914 0.498 0.000 2.435 106 V HA 0.854 4.973 4.120 -0.000 0.000 0.290 106 V C 0.263 176.455 176.094 0.162 0.000 1.030 106 V CA -0.353 62.072 62.300 0.208 0.000 0.881 106 V CB 1.549 33.407 31.823 0.058 0.000 0.983 106 V HN 0.764 nan 8.190 nan 0.000 0.445 107 A N 5.847 128.757 122.820 0.151 0.000 2.365 107 A HA 0.958 5.278 4.320 -0.000 0.000 0.318 107 A C -0.542 177.138 177.584 0.159 0.000 1.091 107 A CA -0.830 51.305 52.037 0.162 0.000 0.763 107 A CB 1.546 20.684 19.000 0.230 0.000 1.248 107 A HN 0.643 nan 8.150 nan 0.000 0.442 108 R N 0.276 120.773 120.500 -0.005 0.000 2.686 108 R HA 0.469 4.809 4.340 -0.000 0.000 0.283 108 R C -1.532 174.510 176.300 -0.430 0.000 0.978 108 R CA -0.414 55.571 56.100 -0.191 0.000 0.897 108 R CB 1.437 31.622 30.300 -0.193 0.000 1.192 108 R HN 0.753 nan 8.270 nan 0.000 0.457 109 C N 5.164 123.995 119.300 -0.782 0.000 2.264 109 C HA 0.569 5.029 4.460 -0.000 0.000 0.324 109 C C -0.345 174.358 174.990 -0.478 0.000 1.267 109 C CA -0.574 57.991 59.018 -0.755 0.000 1.618 109 C CB -0.712 26.268 27.740 -1.267 0.000 2.278 109 C HN 0.632 nan 8.230 nan 0.000 0.499 110 L N 8.397 129.392 121.223 -0.380 0.000 2.301 110 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 110 L C 0.657 177.401 176.870 -0.210 0.000 1.022 110 L CA -0.003 54.633 54.840 -0.341 0.000 0.854 110 L CB 0.807 42.566 42.059 -0.500 0.000 1.226 110 L HN 0.793 nan 8.230 nan 0.000 0.429 111 I N -1.282 119.199 120.570 -0.148 0.000 4.442 111 I HA 0.485 4.655 4.170 -0.000 0.000 0.331 111 I C 1.066 177.150 176.117 -0.055 0.000 1.364 111 I CA -0.196 61.042 61.300 -0.103 0.000 1.207 111 I CB 0.492 38.430 38.000 -0.103 0.000 1.298 111 I HN 0.639 nan 8.210 nan 0.000 0.463 112 G N 2.027 110.815 108.800 -0.022 0.000 2.596 112 G HA2 0.072 4.032 3.960 -0.000 0.000 0.295 112 G HA3 0.072 4.032 3.960 -0.000 0.000 0.295 112 G C 0.469 175.367 174.900 -0.003 0.000 1.240 112 G CA 0.559 45.665 45.100 0.009 0.000 0.985 112 G HN 1.581 nan 8.290 nan 0.000 0.555 113 G N -2.870 105.929 108.800 -0.002 0.000 2.204 113 G HA2 0.511 4.471 3.960 -0.000 0.000 0.153 113 G HA3 0.511 4.471 3.960 -0.000 0.000 0.153 113 G C 0.697 175.599 174.900 0.004 0.000 1.295 113 G CA 1.195 46.295 45.100 0.000 0.000 1.257 113 G HN 2.784 nan 8.290 nan 0.000 0.495 114 T N -0.604 113.954 114.554 0.005 0.000 2.766 114 T HA 0.410 4.760 4.350 -0.000 0.000 0.295 114 T C 0.967 175.670 174.700 0.004 0.000 1.024 114 T CA 1.018 63.121 62.100 0.005 0.000 1.018 114 T CB 0.866 69.737 68.868 0.006 0.000 1.002 114 T HN 0.367 nan 8.240 nan 0.000 0.532 115 D N 0.538 120.939 120.400 0.001 0.000 2.149 115 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 115 D C 1.967 178.267 176.300 0.001 0.000 0.990 115 D CA 1.376 55.375 54.000 -0.002 0.000 0.839 115 D CB -0.075 40.722 40.800 -0.005 0.000 0.948 115 D HN 0.630 nan 8.370 nan 0.000 0.460 116 K N 0.367 120.769 120.400 0.003 0.000 2.097 116 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 116 K C 2.294 178.900 176.600 0.010 0.000 1.050 116 K CA 0.768 57.058 56.287 0.005 0.000 0.938 116 K CB 0.037 32.540 32.500 0.005 0.000 0.718 116 K HN 0.152 nan 8.250 nan 0.000 0.442 117 Q N 0.649 120.455 119.800 0.011 0.000 2.061 117 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 117 Q C 1.914 177.928 176.000 0.023 0.000 0.984 117 Q CA 1.761 57.573 55.803 0.015 0.000 0.846 117 Q CB -0.070 28.675 28.738 0.011 0.000 0.902 117 Q HN 0.240 nan 8.270 nan 0.000 0.421 118 K N 0.468 120.881 120.400 0.022 0.000 2.044 118 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 118 K C 2.107 178.728 176.600 0.034 0.000 1.049 118 K CA 1.376 57.683 56.287 0.034 0.000 0.927 118 K CB -0.314 32.196 32.500 0.017 0.000 0.713 118 K HN 0.165 nan 8.250 nan 0.000 0.443 119 A N 1.398 124.226 122.820 0.013 0.000 1.940 119 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 119 A C 2.078 179.678 177.584 0.025 0.000 1.176 119 A CA 1.355 53.396 52.037 0.006 0.000 0.631 119 A CB -0.700 18.299 19.000 -0.001 0.000 0.814 119 A HN 0.206 nan 8.150 nan 0.000 0.446 120 L N -0.379 120.863 121.223 0.030 0.000 2.456 120 L HA -0.056 4.284 4.340 -0.000 0.000 0.224 120 L C 0.420 177.322 176.870 0.054 0.000 1.148 120 L CA 0.318 55.179 54.840 0.034 0.000 0.825 120 L CB -0.303 41.772 42.059 0.025 0.000 0.937 120 L HN 0.383 nan 8.230 nan 0.000 0.450 121 E N 1.483 121.737 120.200 0.090 0.000 1.996 121 E HA 0.184 4.534 4.350 -0.000 0.000 0.280 121 E C -0.361 176.379 176.600 0.233 0.000 1.092 121 E CA -0.048 56.438 56.400 0.144 0.000 0.862 121 E CB 0.533 30.372 29.700 0.232 0.000 1.066 121 E HN -0.059 nan 8.360 nan 0.000 0.396 122 K N 2.995 123.490 120.400 0.158 0.000 2.507 122 K HA 0.295 4.615 4.320 -0.000 0.000 0.251 122 K C -0.551 176.131 176.600 0.137 0.000 0.943 122 K CA -0.672 55.720 56.287 0.175 0.000 0.794 122 K CB 1.694 34.245 32.500 0.085 0.000 1.188 122 K HN 0.484 nan 8.250 nan 0.000 0.428 123 L N 4.537 125.875 121.223 0.192 0.000 2.652 123 L HA 0.014 4.354 4.340 -0.000 0.000 0.284 123 L C 1.389 178.287 176.870 0.047 0.000 1.204 123 L CA 0.140 55.035 54.840 0.093 0.000 1.105 123 L CB -0.869 41.262 42.059 0.121 0.000 1.393 123 L HN 0.589 nan 8.230 nan 0.000 0.452 124 N N 1.111 119.826 118.700 0.025 0.000 2.049 124 N HA -0.163 4.577 4.740 -0.000 0.000 0.198 124 N C 0.285 175.799 175.510 0.006 0.000 1.030 124 N CA 1.138 54.197 53.050 0.015 0.000 0.870 124 N CB 0.117 38.609 38.487 0.008 0.000 1.045 124 N HN 0.325 nan 8.380 nan 0.000 0.434 125 V N -0.439 119.470 119.914 -0.008 0.000 3.159 125 V HA 0.133 4.253 4.120 -0.000 0.000 0.308 125 V C -0.727 175.342 176.094 -0.042 0.000 1.190 125 V CA -0.862 61.424 62.300 -0.024 0.000 1.037 125 V CB 2.117 33.916 31.823 -0.040 0.000 1.060 125 V HN 0.019 nan 8.190 nan 0.000 0.437 126 Q N 3.849 123.619 119.800 -0.050 0.000 2.255 126 Q HA 0.280 4.620 4.340 -0.000 0.000 0.280 126 Q C -2.465 173.450 176.000 -0.143 0.000 1.068 126 Q CA -0.586 55.179 55.803 -0.064 0.000 0.911 126 Q CB 0.907 29.619 28.738 -0.045 0.000 1.157 126 Q HN 0.407 nan 8.270 nan 0.000 0.380 127 P HA 0.214 nan 4.420 nan 0.000 0.285 127 P C -0.573 176.631 177.300 -0.160 0.000 1.269 127 P CA -0.370 62.630 63.100 -0.167 0.000 0.844 127 P CB 0.988 32.639 31.700 -0.082 0.000 1.094 128 H N 0.017 119.098 119.070 0.019 0.000 2.428 128 H HA 0.159 4.715 4.556 -0.000 0.000 0.296 128 H C 0.499 175.840 175.328 0.020 0.000 1.062 128 H CA 0.967 57.032 56.048 0.028 0.000 1.350 128 H CB -0.036 29.752 29.762 0.042 0.000 1.403 128 H HN 0.229 nan 8.280 nan 0.000 0.533 129 I N 0.881 121.531 120.570 0.133 0.000 2.499 129 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 129 I C -1.111 175.015 176.117 0.015 0.000 1.048 129 I CA -0.798 60.546 61.300 0.074 0.000 1.062 129 I CB 3.020 41.080 38.000 0.101 0.000 1.238 129 I HN -0.189 nan 8.210 nan 0.000 0.426 130 V N 7.159 127.058 119.914 -0.025 0.000 2.409 130 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 130 V C -0.107 175.937 176.094 -0.084 0.000 1.020 130 V CA -0.396 61.853 62.300 -0.085 0.000 0.848 130 V CB 1.832 33.590 31.823 -0.108 0.000 0.990 130 V HN 0.469 nan 8.190 nan 0.000 0.430 131 I N 3.563 124.061 120.570 -0.120 0.000 2.646 131 I HA 0.962 5.132 4.170 -0.000 0.000 0.299 131 I C 0.593 176.610 176.117 -0.167 0.000 1.036 131 I CA -0.222 61.015 61.300 -0.105 0.000 1.074 131 I CB 2.215 40.180 38.000 -0.058 0.000 1.258 131 I HN 0.820 nan 8.210 nan 0.000 0.430 132 G N 2.183 110.903 108.800 -0.133 0.000 2.317 132 G HA2 0.339 4.299 3.960 -0.000 0.000 0.293 132 G HA3 0.339 4.299 3.960 -0.000 0.000 0.293 132 G C -1.034 173.789 174.900 -0.129 0.000 1.287 132 G CA -0.489 44.518 45.100 -0.154 0.000 0.850 132 G HN 0.615 nan 8.290 nan 0.000 0.515 133 T N -0.286 114.181 114.554 -0.146 0.000 2.909 133 T HA 0.621 4.971 4.350 -0.000 0.000 0.289 133 T C -1.199 173.386 174.700 -0.192 0.000 1.005 133 T CA -0.986 61.005 62.100 -0.181 0.000 1.084 133 T CB 2.264 70.991 68.868 -0.236 0.000 0.975 133 T HN 0.285 nan 8.240 nan 0.000 0.509 134 P HA -0.084 nan 4.420 nan 0.000 0.215 134 P C 1.823 179.022 177.300 -0.168 0.000 1.153 134 P CA 1.501 64.500 63.100 -0.169 0.000 0.853 134 P CB -0.531 31.079 31.700 -0.151 0.000 0.788 135 G N 0.145 108.780 108.800 -0.276 0.000 2.446 135 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 135 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 135 G C 1.942 176.785 174.900 -0.094 0.000 1.168 135 G CA 0.906 45.888 45.100 -0.198 0.000 0.771 135 G HN 0.188 nan 8.290 nan 0.000 0.551 136 R N 0.486 120.930 120.500 -0.093 0.000 2.081 136 R HA 0.105 4.445 4.340 -0.000 0.000 0.235 136 R C 2.564 178.921 176.300 0.094 0.000 1.131 136 R CA 1.001 57.108 56.100 0.011 0.000 0.960 136 R CB -0.693 29.590 30.300 -0.027 0.000 0.856 136 R HN 0.467 nan 8.270 nan 0.000 0.436 137 I N 0.590 121.155 120.570 -0.008 0.000 2.208 137 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 137 I C 1.812 177.978 176.117 0.083 0.000 1.097 137 I CA 1.281 62.585 61.300 0.005 0.000 1.363 137 I CB -0.397 37.568 38.000 -0.059 0.000 1.051 137 I HN 0.266 nan 8.210 nan 0.000 0.413 138 N N 0.862 119.586 118.700 0.039 0.000 2.104 138 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 138 N C 1.393 176.936 175.510 0.055 0.000 1.024 138 N CA 1.486 54.558 53.050 0.037 0.000 0.853 138 N CB -0.353 38.137 38.487 0.005 0.000 1.008 138 N HN 0.332 nan 8.380 nan 0.000 0.424 139 D N 0.181 120.622 120.400 0.068 0.000 2.104 139 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 139 D C 1.839 178.124 176.300 -0.024 0.000 0.994 139 D CA 0.856 54.864 54.000 0.014 0.000 0.830 139 D CB -0.518 40.282 40.800 0.000 0.000 0.959 139 D HN 0.230 nan 8.370 nan 0.000 0.452 140 F N 0.751 120.679 119.950 -0.037 0.000 2.171 140 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 140 F C 2.437 178.226 175.800 -0.019 0.000 1.090 140 F CA 0.497 58.479 58.000 -0.030 0.000 1.293 140 F CB -0.427 38.551 39.000 -0.036 0.000 1.013 140 F HN -0.055 nan 8.300 nan 0.000 0.486 141 I N -0.458 120.204 120.570 0.155 0.000 2.179 141 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 141 I C 2.627 178.768 176.117 0.039 0.000 1.088 141 I CA 1.235 62.589 61.300 0.090 0.000 1.357 141 I CB -0.490 37.553 38.000 0.072 0.000 1.051 141 I HN 0.024 nan 8.210 nan 0.000 0.409 142 R N 1.521 122.031 120.500 0.017 0.000 2.117 142 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 142 R C 1.279 177.557 176.300 -0.036 0.000 1.143 142 R CA 1.675 57.768 56.100 -0.012 0.000 0.968 142 R CB -0.064 30.223 30.300 -0.022 0.000 0.863 142 R HN 0.480 nan 8.270 nan 0.000 0.444 143 E N 0.425 120.584 120.200 -0.069 0.000 2.394 143 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 143 E C -0.392 176.175 176.600 -0.056 0.000 1.044 143 E CA -0.097 56.249 56.400 -0.091 0.000 0.939 143 E CB 0.424 30.018 29.700 -0.176 0.000 1.089 143 E HN 0.325 nan 8.360 nan 0.000 0.456 144 Q N -1.137 118.653 119.800 -0.017 0.000 2.480 144 Q HA -0.288 4.052 4.340 -0.000 0.000 0.265 144 Q C 1.011 177.024 176.000 0.021 0.000 1.072 144 Q CA 0.561 56.368 55.803 0.006 0.000 1.018 144 Q CB -1.598 27.136 28.738 -0.006 0.000 1.433 144 Q HN 0.488 nan 8.270 nan 0.000 0.513 145 A N -0.102 122.736 122.820 0.030 0.000 2.095 145 A HA 0.310 4.630 4.320 -0.000 0.000 0.212 145 A C 0.762 178.448 177.584 0.169 0.000 1.162 145 A CA 0.336 52.424 52.037 0.085 0.000 0.753 145 A CB 0.657 19.674 19.000 0.028 0.000 0.840 145 A HN 0.324 nan 8.150 nan 0.000 0.468 146 L N 1.099 122.419 121.223 0.161 0.000 2.406 146 L HA 0.372 4.712 4.340 -0.000 0.000 0.272 146 L C -1.935 175.000 176.870 0.108 0.000 0.980 146 L CA -0.721 54.200 54.840 0.135 0.000 0.831 146 L CB 1.939 44.095 42.059 0.163 0.000 1.253 146 L HN 0.102 nan 8.230 nan 0.000 0.406 147 D N 5.501 125.967 120.400 0.109 0.000 2.443 147 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 147 D C 1.050 177.441 176.300 0.151 0.000 1.097 147 D CA -0.108 53.992 54.000 0.168 0.000 0.865 147 D CB 2.171 43.118 40.800 0.245 0.000 1.034 147 D HN 0.442 nan 8.370 nan 0.000 0.511 148 V N 0.547 120.543 119.914 0.137 0.000 3.649 148 V HA -0.110 4.010 4.120 -0.000 0.000 0.275 148 V C 2.112 178.262 176.094 0.092 0.000 1.281 148 V CA 0.419 62.768 62.300 0.082 0.000 1.143 148 V CB -0.882 30.975 31.823 0.056 0.000 0.892 148 V HN 0.591 nan 8.190 nan 0.000 0.441 149 H N 2.705 121.799 119.070 0.040 0.000 2.390 149 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 149 H C 1.872 177.235 175.328 0.058 0.000 1.106 149 H CA 2.347 58.422 56.048 0.045 0.000 1.297 149 H CB -1.286 28.500 29.762 0.039 0.000 1.375 149 H HN 0.598 nan 8.280 nan 0.000 0.509 150 T N -1.361 112.876 114.554 -0.527 0.000 3.085 150 T HA 0.383 4.733 4.350 -0.000 0.000 0.263 150 T C 1.143 175.819 174.700 -0.040 0.000 1.127 150 T CA 0.272 62.175 62.100 -0.329 0.000 1.103 150 T CB -0.387 68.311 68.868 -0.284 0.000 0.921 150 T HN 0.630 nan 8.240 nan 0.000 0.510 151 A N 2.464 125.281 122.820 -0.005 0.000 2.450 151 A HA 0.429 4.749 4.320 -0.000 0.000 0.255 151 A C 0.695 178.334 177.584 0.092 0.000 1.096 151 A CA -0.384 51.682 52.037 0.048 0.000 0.778 151 A CB -0.199 18.797 19.000 -0.007 0.000 1.031 151 A HN 0.852 nan 8.150 nan 0.000 0.494 152 H N 0.810 119.879 119.070 -0.001 0.000 2.672 152 H HA 0.600 5.156 4.556 -0.000 0.000 0.277 152 H C -0.379 174.957 175.328 0.013 0.000 1.074 152 H CA -0.415 55.638 56.048 0.008 0.000 1.173 152 H CB 0.070 29.840 29.762 0.012 0.000 1.558 152 H HN 0.407 nan 8.280 nan 0.000 0.539 153 I N 1.654 122.024 120.570 -0.334 0.000 2.569 153 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 153 I C -1.595 174.439 176.117 -0.138 0.000 1.088 153 I CA -1.267 59.894 61.300 -0.231 0.000 1.047 153 I CB 2.855 40.666 38.000 -0.314 0.000 1.237 153 I HN 0.090 nan 8.210 nan 0.000 0.421 154 L N 7.776 128.942 121.223 -0.096 0.000 2.406 154 L HA 0.621 4.961 4.340 -0.000 0.000 0.272 154 L C -1.282 175.537 176.870 -0.086 0.000 0.980 154 L CA -0.397 54.390 54.840 -0.089 0.000 0.831 154 L CB 1.905 43.908 42.059 -0.093 0.000 1.253 154 L HN 0.307 nan 8.230 nan 0.000 0.406 155 V N 5.538 125.382 119.914 -0.116 0.000 2.483 155 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 155 V C -0.425 175.601 176.094 -0.114 0.000 1.035 155 V CA -0.629 61.571 62.300 -0.166 0.000 0.896 155 V CB 1.851 33.404 31.823 -0.451 0.000 0.986 155 V HN 0.518 nan 8.190 nan 0.000 0.447 156 V N 3.704 123.595 119.914 -0.039 0.000 2.305 156 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 156 V C -0.398 175.728 176.094 0.054 0.000 1.020 156 V CA -0.501 61.801 62.300 0.003 0.000 0.811 156 V CB 1.281 33.139 31.823 0.058 0.000 1.031 156 V HN 0.864 nan 8.190 nan 0.000 0.439 157 D N 3.633 124.044 120.400 0.018 0.000 2.255 157 D HA 0.270 4.910 4.640 -0.000 0.000 0.249 157 D C 0.608 176.959 176.300 0.086 0.000 1.078 157 D CA 0.121 54.169 54.000 0.079 0.000 0.896 157 D CB 0.957 41.767 40.800 0.017 0.000 1.194 157 D HN 0.553 nan 8.370 nan 0.000 0.429 158 E N 1.528 121.799 120.200 0.117 0.000 2.297 158 E HA -0.246 4.104 4.350 -0.000 0.000 0.228 158 E C 0.680 177.311 176.600 0.052 0.000 1.213 158 E CA 0.714 57.162 56.400 0.080 0.000 0.712 158 E CB -1.807 27.931 29.700 0.064 0.000 1.202 158 E HN 0.531 nan 8.360 nan 0.000 0.376 159 A N 0.896 123.747 122.820 0.051 0.000 1.940 159 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 159 A C 1.870 179.449 177.584 -0.008 0.000 1.176 159 A CA 2.084 54.128 52.037 0.012 0.000 0.631 159 A CB -0.213 18.805 19.000 0.029 0.000 0.814 159 A HN 0.442 nan 8.150 nan 0.000 0.446 160 D N -0.141 120.265 120.400 0.010 0.000 2.117 160 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 160 D C 1.123 177.406 176.300 -0.028 0.000 0.982 160 D CA 0.666 54.663 54.000 -0.006 0.000 0.828 160 D CB -0.889 39.917 40.800 0.009 0.000 0.967 160 D HN 0.395 nan 8.370 nan 0.000 0.464 167 F N 0.278 120.187 119.950 -0.068 0.000 2.654 167 F HA 0.334 4.861 4.527 -0.000 0.000 0.303 167 F C 1.826 177.550 175.800 -0.126 0.000 1.099 167 F CA -0.604 57.349 58.000 -0.078 0.000 1.270 167 F CB 0.543 39.498 39.000 -0.074 0.000 1.024 167 F HN 0.104 nan 8.300 nan 0.000 0.548 168 I N 0.951 121.509 120.570 -0.019 0.000 2.394 168 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 168 I C 2.752 178.805 176.117 -0.106 0.000 1.136 168 I CA 1.798 62.978 61.300 -0.200 0.000 1.425 168 I CB -1.172 36.645 38.000 -0.306 0.000 1.079 168 I HN 0.226 nan 8.210 nan 0.000 0.425 169 T N -2.356 112.201 114.554 0.004 0.000 2.867 169 T HA -0.142 4.207 4.350 -0.000 0.000 0.268 169 T C 1.535 176.269 174.700 0.057 0.000 1.057 169 T CA 1.064 63.195 62.100 0.052 0.000 1.136 169 T CB -0.290 68.614 68.868 0.060 0.000 0.874 169 T HN 0.272 nan 8.240 nan 0.000 0.466 170 D N 1.101 121.533 120.400 0.053 0.000 2.117 170 D HA -0.064 4.575 4.640 -0.000 0.000 0.197 170 D C 2.298 178.604 176.300 0.010 0.000 0.987 170 D CA 1.196 55.211 54.000 0.025 0.000 0.829 170 D CB -0.102 40.694 40.800 -0.007 0.000 0.961 170 D HN 0.333 nan 8.370 nan 0.000 0.460 171 V N 1.333 121.238 119.914 -0.014 0.000 2.358 171 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 171 V C 2.191 178.325 176.094 0.067 0.000 1.047 171 V CA 1.786 64.070 62.300 -0.027 0.000 1.035 171 V CB -0.473 31.265 31.823 -0.141 0.000 0.658 171 V HN 0.075 nan 8.190 nan 0.000 0.452 172 D N -0.118 120.367 120.400 0.141 0.000 2.104 172 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 172 D C 2.252 178.678 176.300 0.211 0.000 0.994 172 D CA 1.712 55.915 54.000 0.339 0.000 0.830 172 D CB -0.133 40.896 40.800 0.383 0.000 0.959 172 D HN 0.507 nan 8.370 nan 0.000 0.452 173 Q N -0.454 119.424 119.800 0.132 0.000 2.096 173 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 173 Q C 2.495 178.540 176.000 0.075 0.000 0.982 173 Q CA 1.243 57.105 55.803 0.099 0.000 0.850 173 Q CB -0.108 28.669 28.738 0.066 0.000 0.901 173 Q HN 0.472 nan 8.270 nan 0.000 0.422 174 I N 0.551 121.149 120.570 0.047 0.000 2.163 174 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 174 I C 2.488 178.611 176.117 0.009 0.000 1.081 174 I CA 0.982 62.295 61.300 0.022 0.000 1.353 174 I CB -0.527 37.470 38.000 -0.005 0.000 1.054 174 I HN 0.140 nan 8.210 nan 0.000 0.407 175 A N 0.879 123.674 122.820 -0.042 0.000 1.948 175 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 175 A C 2.527 180.113 177.584 0.003 0.000 1.177 175 A CA 2.191 54.122 52.037 -0.176 0.000 0.636 175 A CB -0.968 17.616 19.000 -0.693 0.000 0.815 175 A HN 0.479 nan 8.150 nan 0.000 0.449 176 A N -0.354 122.543 122.820 0.128 0.000 1.908 176 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 176 A C 1.720 179.377 177.584 0.121 0.000 1.181 176 A CA 0.924 53.072 52.037 0.186 0.000 0.627 176 A CB -0.312 18.789 19.000 0.169 0.000 0.818 176 A HN 0.496 nan 8.150 nan 0.000 0.445 180 K N 0.590 121.036 120.400 0.076 0.000 2.283 180 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 180 K C 1.010 177.650 176.600 0.067 0.000 1.048 180 K CA 1.550 57.880 56.287 0.072 0.000 0.948 180 K CB -0.274 32.256 32.500 0.050 0.000 0.742 180 K HN 0.636 nan 8.250 nan 0.000 0.458 181 D N 0.158 120.596 120.400 0.062 0.000 2.395 181 D HA -0.033 4.607 4.640 -0.000 0.000 0.226 181 D C 0.035 176.379 176.300 0.072 0.000 1.146 181 D CA -0.465 53.570 54.000 0.058 0.000 0.830 181 D CB -0.392 40.435 40.800 0.045 0.000 0.958 181 D HN -0.080 nan 8.370 nan 0.000 0.501 182 L N 1.548 122.817 121.223 0.076 0.000 2.615 182 L HA -0.023 4.317 4.340 -0.000 0.000 0.284 182 L C 0.509 177.409 176.870 0.050 0.000 1.237 182 L CA 0.698 55.577 54.840 0.066 0.000 0.905 182 L CB 0.178 42.265 42.059 0.047 0.000 1.149 182 L HN 0.181 nan 8.230 nan 0.000 0.499 186 V N 3.769 123.450 119.914 -0.389 0.000 2.487 186 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 186 V C -0.660 175.059 176.094 -0.625 0.000 1.028 186 V CA -0.474 61.659 62.300 -0.279 0.000 0.860 186 V CB 1.939 33.714 31.823 -0.079 0.000 0.991 186 V HN 0.462 nan 8.190 nan 0.000 0.427 187 F N 2.426 122.364 119.950 -0.019 0.000 2.520 187 F HA 0.801 5.328 4.527 -0.000 0.000 0.322 187 F C 0.348 176.153 175.800 0.008 0.000 1.103 187 F CA -0.361 57.639 58.000 -0.001 0.000 0.926 187 F CB 2.269 41.288 39.000 0.032 0.000 1.154 187 F HN 0.459 nan 8.300 nan 0.000 0.453 188 S N 0.449 116.230 115.700 0.136 0.000 2.552 188 S HA 0.644 5.114 4.470 -0.000 0.000 0.272 188 S C 0.177 174.815 174.600 0.063 0.000 1.150 188 S CA 0.033 58.285 58.200 0.087 0.000 0.849 188 S CB 1.366 64.597 63.200 0.052 0.000 1.113 188 S HN 0.783 nan 8.310 nan 0.000 0.458 189 A N 1.828 124.685 122.820 0.061 0.000 1.930 189 A HA 0.295 4.615 4.320 -0.000 0.000 0.215 189 A C 1.159 178.772 177.584 0.049 0.000 1.176 189 A CA 1.716 53.788 52.037 0.057 0.000 0.632 189 A CB -0.644 18.391 19.000 0.059 0.000 0.819 189 A HN 1.242 nan 8.150 nan 0.000 0.445 190 T N -2.917 111.664 114.554 0.044 0.000 2.893 190 T HA 0.664 5.014 4.350 -0.000 0.000 0.291 190 T C -0.679 174.045 174.700 0.040 0.000 1.028 190 T CA -0.594 61.533 62.100 0.045 0.000 0.995 190 T CB 1.362 70.255 68.868 0.041 0.000 1.051 190 T HN 0.093 nan 8.240 nan 0.000 0.470 191 I N 3.651 124.247 120.570 0.043 0.000 2.523 191 I HA 0.303 4.473 4.170 -0.000 0.000 0.281 191 I C -2.166 173.968 176.117 0.028 0.000 1.126 191 I CA -2.182 59.142 61.300 0.041 0.000 1.187 191 I CB 0.887 38.916 38.000 0.048 0.000 1.478 191 I HN 0.465 nan 8.210 nan 0.000 0.522 192 P HA 0.050 nan 4.420 nan 0.000 0.269 192 P C 0.742 178.053 177.300 0.018 0.000 1.209 192 P CA -0.071 63.040 63.100 0.018 0.000 0.776 192 P CB 0.886 32.592 31.700 0.010 0.000 0.876 193 E N 2.608 122.815 120.200 0.012 0.000 2.065 193 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 193 E C 1.375 177.986 176.600 0.018 0.000 1.016 193 E CA 1.775 58.181 56.400 0.010 0.000 0.818 193 E CB -0.466 29.237 29.700 0.005 0.000 0.749 193 E HN 0.592 nan 8.360 nan 0.000 0.453 194 K N 0.326 120.736 120.400 0.017 0.000 2.360 194 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 194 K C 2.042 178.670 176.600 0.047 0.000 1.046 194 K CA 0.537 56.838 56.287 0.023 0.000 0.945 194 K CB -0.055 32.450 32.500 0.008 0.000 0.750 194 K HN 0.001 nan 8.250 nan 0.000 0.464 195 L N 1.690 122.945 121.223 0.053 0.000 2.209 195 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 195 L C 1.591 178.548 176.870 0.144 0.000 1.094 195 L CA 1.439 56.338 54.840 0.099 0.000 0.790 195 L CB -0.086 42.021 42.059 0.080 0.000 0.932 195 L HN -0.078 nan 8.230 nan 0.000 0.447 196 K N 0.192 120.642 120.400 0.082 0.000 2.077 196 K HA -0.200 4.120 4.320 -0.000 0.000 0.213 196 K C -0.552 176.086 176.600 0.064 0.000 1.051 196 K CA 2.248 58.570 56.287 0.058 0.000 0.929 196 K CB -1.608 30.902 32.500 0.017 0.000 0.715 196 K HN 0.374 nan 8.250 nan 0.000 0.451 197 P HA -0.181 nan 4.420 nan 0.000 0.216 197 P C 1.257 178.608 177.300 0.085 0.000 1.153 197 P CA 1.104 64.240 63.100 0.059 0.000 0.848 197 P CB -0.049 31.690 31.700 0.064 0.000 0.787 198 F N 0.613 120.586 119.950 0.039 0.000 2.102 198 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 198 F C 2.076 177.958 175.800 0.136 0.000 1.105 198 F CA 1.392 59.452 58.000 0.100 0.000 1.239 198 F CB -1.070 37.998 39.000 0.114 0.000 0.991 198 F HN -0.289 nan 8.300 nan 0.000 0.474 199 L N 0.401 121.656 121.223 0.053 0.000 1.989 199 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 199 L C 2.464 179.272 176.870 -0.103 0.000 1.071 199 L CA 2.024 56.838 54.840 -0.044 0.000 0.749 199 L CB -0.843 41.249 42.059 0.055 0.000 0.890 199 L HN 0.078 nan 8.230 nan 0.000 0.431 200 K N 0.042 120.399 120.400 -0.070 0.000 2.152 200 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 200 K C 2.113 178.624 176.600 -0.148 0.000 1.048 200 K CA 1.240 57.476 56.287 -0.085 0.000 0.933 200 K CB -0.181 32.283 32.500 -0.060 0.000 0.721 200 K HN 0.213 nan 8.250 nan 0.000 0.447 201 K N 0.381 120.640 120.400 -0.235 0.000 2.148 201 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 201 K C 0.150 176.416 176.600 -0.556 0.000 1.050 201 K CA 0.994 57.042 56.287 -0.399 0.000 0.942 201 K CB 0.137 32.341 32.500 -0.492 0.000 0.724 201 K HN 0.065 nan 8.250 nan 0.000 0.446 205 N N 2.042 120.741 118.700 -0.002 0.000 2.752 205 N HA 0.207 4.947 4.740 -0.000 0.000 0.260 205 N C -2.882 172.637 175.510 0.015 0.000 1.562 205 N CA -1.313 51.740 53.050 0.005 0.000 0.788 205 N CB 0.876 39.367 38.487 0.007 0.000 1.192 205 N HN -0.088 nan 8.380 nan 0.000 0.503 206 P HA 0.201 nan 4.420 nan 0.000 0.271 206 P C -0.568 176.766 177.300 0.056 0.000 1.216 206 P CA -0.064 63.054 63.100 0.029 0.000 0.776 206 P CB 0.868 32.587 31.700 0.031 0.000 0.881 207 T N 2.895 117.477 114.554 0.048 0.000 2.817 207 T HA 0.346 4.696 4.350 -0.000 0.000 0.293 207 T C -0.397 174.362 174.700 0.097 0.000 0.964 207 T CA 0.067 62.206 62.100 0.064 0.000 1.085 207 T CB 0.083 68.968 68.868 0.028 0.000 0.921 207 T HN 0.257 nan 8.240 nan 0.000 0.502 208 F N 3.767 123.703 119.950 -0.023 0.000 2.469 208 F HA 0.667 5.194 4.527 -0.000 0.000 0.332 208 F C -0.965 174.832 175.800 -0.004 0.000 1.103 208 F CA -0.894 57.088 58.000 -0.030 0.000 0.979 208 F CB 1.101 40.089 39.000 -0.020 0.000 1.137 208 F HN 0.275 nan 8.300 nan 0.000 0.463 209 V N 5.782 125.099 119.914 -0.995 0.000 2.686 209 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 209 V C -1.294 174.313 176.094 -0.812 0.000 1.065 209 V CA -0.651 61.277 62.300 -0.619 0.000 0.894 209 V CB 1.692 33.341 31.823 -0.290 0.000 1.004 209 V HN 0.749 nan 8.190 nan 0.000 0.424 210 H N 2.618 121.414 119.070 -0.456 0.000 2.637 210 H HA 0.793 5.349 4.556 -0.000 0.000 0.363 210 H C -0.900 174.376 175.328 -0.086 0.000 1.131 210 H CA -0.316 55.587 56.048 -0.242 0.000 1.183 210 H CB 2.334 32.091 29.762 -0.009 0.000 1.637 210 H HN 0.409 nan 8.280 nan 0.000 0.531 211 V N 0.000 120.141 119.914 0.379 0.000 2.409 211 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 211 V CA 0.000 62.384 62.300 0.140 0.000 1.235 211 V CB 0.000 31.883 31.823 0.101 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556