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 3aq4_1_B DATA FIRST_RESID 4 DATA SEQUENCE SFGKLFSRLF AKKEMRILMV GLDAAGKTTI LYKLKLGEIV TTIPTIGFNV DATA SEQUENCE ETVEYKNISF TVWDVGXXXX XXXXXXXXXX NTQGLIFVVD SNDRDRVVEA DATA SEQUENCE RDELHRMLNE DELRDAVLLV FANKQDLPNA MNAAEITDKL GLHSLRQRHW DATA SEQUENCE YIQSTCATSG EGLYEGLDWL SNNIASK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 F N 1.964 121.978 119.950 0.106 0.000 2.186 5 F HA 0.126 4.654 4.527 0.001 0.000 0.299 5 F C 2.757 178.619 175.800 0.102 0.000 1.090 5 F CA 1.006 59.052 58.000 0.078 0.000 1.307 5 F CB -0.437 38.609 39.000 0.077 0.000 1.019 5 F HN 0.566 nan 8.300 nan 0.000 0.489 6 G N 0.541 109.443 108.800 0.170 0.000 2.469 6 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 6 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 6 G C 1.632 176.698 174.900 0.276 0.000 1.150 6 G CA 0.850 46.023 45.100 0.121 0.000 0.763 6 G HN 0.268 nan 8.290 nan 0.000 0.561 7 K N -0.106 120.388 120.400 0.158 0.000 2.057 7 K HA 0.046 4.367 4.320 0.001 0.000 0.207 7 K C 2.524 179.101 176.600 -0.039 0.000 1.049 7 K CA 0.830 57.158 56.287 0.068 0.000 0.931 7 K CB -0.316 32.221 32.500 0.061 0.000 0.714 7 K HN 0.277 nan 8.250 nan 0.000 0.440 8 L N -0.322 120.852 121.223 -0.082 0.000 2.012 8 L HA -0.184 4.157 4.340 0.001 0.000 0.210 8 L C 2.106 178.748 176.870 -0.380 0.000 1.073 8 L CA 1.403 56.056 54.840 -0.310 0.000 0.748 8 L CB -0.398 41.353 42.059 -0.514 0.000 0.891 8 L HN 0.112 nan 8.230 nan 0.000 0.431 9 F N -0.296 119.661 119.950 0.011 0.000 2.710 9 F HA -0.077 4.451 4.527 0.001 0.000 0.298 9 F C 2.760 178.421 175.800 -0.232 0.000 1.137 9 F CA 0.797 58.836 58.000 0.066 0.000 1.444 9 F CB -0.606 38.587 39.000 0.322 0.000 1.111 9 F HN 0.115 nan 8.300 nan 0.000 0.580 10 S N 0.751 116.190 115.700 -0.434 0.000 2.419 10 S HA -0.241 4.230 4.470 0.001 0.000 0.235 10 S C 2.054 176.082 174.600 -0.954 0.000 1.019 10 S CA 0.957 58.283 58.200 -1.457 0.000 0.982 10 S CB -0.466 62.370 63.200 -0.607 0.000 0.789 10 S HN 0.424 nan 8.310 nan 0.000 0.490 11 R N 0.640 120.874 120.500 -0.444 0.000 2.159 11 R HA 0.130 4.470 4.340 0.001 0.000 0.237 11 R C 1.672 177.868 176.300 -0.174 0.000 1.131 11 R CA 1.449 57.393 56.100 -0.260 0.000 0.982 11 R CB -0.466 29.703 30.300 -0.218 0.000 0.868 11 R HN 0.473 nan 8.270 nan 0.000 0.453 12 L N -0.268 120.877 121.223 -0.130 0.000 2.640 12 L HA 0.229 4.569 4.340 0.001 0.000 0.230 12 L C 0.250 177.238 176.870 0.196 0.000 1.123 12 L CA -0.501 54.367 54.840 0.047 0.000 0.900 12 L CB -0.005 42.134 42.059 0.133 0.000 1.146 12 L HN 0.031 nan 8.230 nan 0.000 0.484 13 F N 1.566 121.547 119.950 0.052 0.000 2.602 13 F HA 0.263 4.791 4.527 0.001 0.000 0.367 13 F C 0.860 176.663 175.800 0.004 0.000 1.126 13 F CA -0.317 57.697 58.000 0.024 0.000 1.321 13 F CB 0.444 39.455 39.000 0.018 0.000 1.094 13 F HN 0.117 nan 8.300 nan 0.000 0.594 14 A N 3.128 126.057 122.820 0.181 0.000 2.415 14 A HA 0.271 4.592 4.320 0.001 0.000 0.294 14 A C 0.053 177.651 177.584 0.023 0.000 1.019 14 A CA -0.985 51.100 52.037 0.081 0.000 0.603 14 A CB 0.950 19.990 19.000 0.065 0.000 1.382 14 A HN 0.679 nan 8.150 nan 0.000 0.483 15 K N 0.098 120.503 120.400 0.008 0.000 2.155 15 K HA -0.009 4.312 4.320 0.001 0.000 0.203 15 K C -0.030 176.565 176.600 -0.008 0.000 1.052 15 K CA 0.897 57.177 56.287 -0.011 0.000 0.948 15 K CB -0.176 32.319 32.500 -0.009 0.000 0.728 15 K HN 0.485 nan 8.250 nan 0.000 0.448 16 K N 2.692 123.094 120.400 0.004 0.000 2.383 16 K HA 0.044 4.365 4.320 0.001 0.000 0.286 16 K C -0.211 176.390 176.600 0.002 0.000 1.051 16 K CA 0.178 56.467 56.287 0.004 0.000 0.974 16 K CB 0.564 33.069 32.500 0.009 0.000 0.968 16 K HN 0.111 nan 8.250 nan 0.000 0.475 17 E N 4.144 124.340 120.200 -0.006 0.000 2.354 17 E HA 0.172 4.522 4.350 0.001 0.000 0.269 17 E C 0.080 176.674 176.600 -0.011 0.000 1.036 17 E CA -0.099 56.293 56.400 -0.013 0.000 0.876 17 E CB 0.993 30.683 29.700 -0.017 0.000 1.009 17 E HN 0.482 nan 8.360 nan 0.000 0.416 18 M N 0.342 119.927 119.600 -0.024 0.000 2.691 18 M HA 0.592 5.073 4.480 0.001 0.000 0.293 18 M C -0.663 175.596 176.300 -0.069 0.000 1.259 18 M CA -0.948 54.333 55.300 -0.032 0.000 0.827 18 M CB 2.427 35.013 32.600 -0.023 0.000 1.753 18 M HN 0.093 nan 8.290 nan 0.000 0.465 19 R N 1.066 121.530 120.500 -0.061 0.000 2.562 19 R HA 0.747 5.087 4.340 0.001 0.000 0.298 19 R C -1.622 174.612 176.300 -0.110 0.000 0.961 19 R CA -0.627 55.425 56.100 -0.079 0.000 0.881 19 R CB 2.141 32.440 30.300 -0.002 0.000 1.159 19 R HN 0.762 nan 8.270 nan 0.000 0.450 20 I N 4.821 125.269 120.570 -0.204 0.000 2.389 20 I HA 0.304 4.475 4.170 0.001 0.000 0.288 20 I C -0.319 175.757 176.117 -0.069 0.000 0.999 20 I CA -0.593 60.622 61.300 -0.142 0.000 1.129 20 I CB 1.525 39.386 38.000 -0.232 0.000 1.288 20 I HN 0.322 nan 8.210 nan 0.000 0.444 21 L N 6.688 127.885 121.223 -0.043 0.000 2.325 21 L HA 0.600 4.940 4.340 0.001 0.000 0.279 21 L C -0.310 176.489 176.870 -0.118 0.000 1.054 21 L CA -0.418 54.353 54.840 -0.115 0.000 0.804 21 L CB 1.556 43.511 42.059 -0.174 0.000 1.200 21 L HN 0.605 nan 8.230 nan 0.000 0.436 22 M N 4.927 124.415 119.600 -0.188 0.000 2.151 22 M HA 0.603 5.084 4.480 0.001 0.000 0.290 22 M C -1.203 174.900 176.300 -0.329 0.000 0.965 22 M CA -0.550 54.655 55.300 -0.159 0.000 0.930 22 M CB 1.676 34.262 32.600 -0.023 0.000 1.560 22 M HN 0.469 nan 8.290 nan 0.000 0.438 23 V N 1.704 121.389 119.914 -0.381 0.000 3.156 23 V HA 1.151 5.272 4.120 0.001 0.000 0.310 23 V C -0.418 175.277 176.094 -0.664 0.000 1.234 23 V CA 0.024 62.025 62.300 -0.498 0.000 1.065 23 V CB 1.503 33.004 31.823 -0.536 0.000 1.088 23 V HN 1.089 nan 8.190 nan 0.000 0.451 24 G N -0.386 108.047 108.800 -0.612 0.000 2.336 24 G HA2 0.379 4.340 3.960 0.001 0.000 0.300 24 G HA3 0.379 4.340 3.960 0.001 0.000 0.300 24 G C -1.368 173.374 174.900 -0.264 0.000 1.375 24 G CA -0.715 43.912 45.100 -0.788 0.000 0.885 24 G HN 1.038 nan 8.290 nan 0.000 0.599 25 L N 0.274 121.422 121.223 -0.125 0.000 2.479 25 L HA 0.256 4.596 4.340 0.001 0.000 0.270 25 L C 1.005 177.865 176.870 -0.017 0.000 1.236 25 L CA -0.192 54.647 54.840 -0.002 0.000 0.823 25 L CB 0.319 42.405 42.059 0.046 0.000 1.098 25 L HN 0.791 nan 8.230 nan 0.000 0.500 26 D N 0.876 121.286 120.400 0.018 0.000 2.472 26 D HA 0.247 4.888 4.640 0.001 0.000 0.237 26 D C 0.710 177.011 176.300 0.002 0.000 1.141 26 D CA 0.846 54.854 54.000 0.013 0.000 0.875 26 D CB 0.732 41.549 40.800 0.029 0.000 1.192 26 D HN 0.777 nan 8.370 nan 0.000 0.450 27 A N 2.166 124.982 122.820 -0.007 0.000 3.172 27 A HA -0.207 4.114 4.320 0.001 0.000 0.263 27 A C 1.762 179.338 177.584 -0.014 0.000 1.215 27 A CA 1.620 53.652 52.037 -0.009 0.000 1.065 27 A CB -2.371 16.629 19.000 -0.000 0.000 1.148 27 A HN 1.068 nan 8.150 nan 0.000 0.904 28 A N -1.279 121.525 122.820 -0.027 0.000 1.969 28 A HA 0.420 4.741 4.320 0.001 0.000 0.218 28 A C 2.583 180.147 177.584 -0.034 0.000 1.169 28 A CA 2.334 54.352 52.037 -0.032 0.000 0.635 28 A CB -0.520 18.438 19.000 -0.070 0.000 0.810 28 A HN 2.745 nan 8.150 nan 0.000 0.445 29 G N -1.675 107.099 108.800 -0.043 0.000 2.155 29 G HA2 -0.130 3.830 3.960 0.001 0.000 0.130 29 G HA3 -0.130 3.830 3.960 0.001 0.000 0.130 29 G C 0.700 175.566 174.900 -0.057 0.000 1.027 29 G CA 0.441 45.513 45.100 -0.047 0.000 0.705 29 G HN 0.410 nan 8.290 nan 0.000 0.496 30 K N -0.086 120.279 120.400 -0.058 0.000 2.025 30 K HA -0.029 4.291 4.320 0.001 0.000 0.207 30 K C 2.498 179.070 176.600 -0.047 0.000 1.049 30 K CA 1.805 58.057 56.287 -0.059 0.000 0.933 30 K CB -0.252 32.202 32.500 -0.077 0.000 0.714 30 K HN 0.259 nan 8.250 nan 0.000 0.438 31 T N 0.887 115.419 114.554 -0.038 0.000 2.788 31 T HA -0.114 4.237 4.350 0.001 0.000 0.268 31 T C 1.908 176.602 174.700 -0.011 0.000 1.044 31 T CA 1.686 63.770 62.100 -0.027 0.000 1.139 31 T CB -0.337 68.509 68.868 -0.037 0.000 0.867 31 T HN 0.277 nan 8.240 nan 0.000 0.454 32 T N 2.270 116.811 114.554 -0.020 0.000 2.708 32 T HA -0.002 4.349 4.350 0.001 0.000 0.266 32 T C 1.972 176.668 174.700 -0.007 0.000 1.037 32 T CA 1.000 63.102 62.100 0.003 0.000 1.146 32 T CB -0.423 68.433 68.868 -0.020 0.000 0.865 32 T HN 0.337 nan 8.240 nan 0.000 0.435 33 I N 0.503 121.031 120.570 -0.071 0.000 2.163 33 I HA -0.155 4.016 4.170 0.001 0.000 0.243 33 I C 2.341 178.372 176.117 -0.145 0.000 1.085 33 I CA 0.821 62.036 61.300 -0.142 0.000 1.347 33 I CB -0.416 37.473 38.000 -0.184 0.000 1.044 33 I HN 0.147 nan 8.210 nan 0.000 0.408 34 L N 0.102 121.264 121.223 -0.100 0.000 2.043 34 L HA -0.294 4.047 4.340 0.001 0.000 0.212 34 L C 2.441 179.278 176.870 -0.055 0.000 1.075 34 L CA 2.021 56.792 54.840 -0.115 0.000 0.752 34 L CB -1.009 41.025 42.059 -0.043 0.000 0.891 34 L HN 0.244 nan 8.230 nan 0.000 0.432 35 Y N -0.260 119.972 120.300 -0.113 0.000 2.314 35 Y HA -0.161 4.389 4.550 0.001 0.000 0.293 35 Y C 2.314 178.174 175.900 -0.066 0.000 1.129 35 Y CA 1.297 59.352 58.100 -0.076 0.000 1.201 35 Y CB -0.014 38.415 38.460 -0.052 0.000 0.999 35 Y HN 0.062 nan 8.280 nan 0.000 0.541 36 K N 0.408 120.772 120.400 -0.060 0.000 2.211 36 K HA -0.052 4.268 4.320 0.001 0.000 0.203 36 K C 2.065 178.621 176.600 -0.074 0.000 1.050 36 K CA 0.928 57.166 56.287 -0.081 0.000 0.945 36 K CB -0.680 31.793 32.500 -0.044 0.000 0.732 36 K HN 0.417 nan 8.250 nan 0.000 0.451 37 L N 0.832 121.921 121.223 -0.223 0.000 2.187 37 L HA -0.134 4.206 4.340 0.001 0.000 0.213 37 L C 0.569 177.417 176.870 -0.037 0.000 1.100 37 L CA 0.777 55.439 54.840 -0.296 0.000 0.765 37 L CB -0.675 41.056 42.059 -0.545 0.000 0.904 37 L HN 0.212 nan 8.230 nan 0.000 0.437 38 K N 0.149 120.472 120.400 -0.130 0.000 3.156 38 K HA -0.200 4.121 4.320 0.001 0.000 0.266 38 K C 0.322 176.874 176.600 -0.080 0.000 0.966 38 K CA 0.236 56.450 56.287 -0.121 0.000 0.719 38 K CB -1.576 30.876 32.500 -0.080 0.000 1.333 38 K HN 0.361 nan 8.250 nan 0.000 0.468 39 L N -0.524 120.621 121.223 -0.130 0.000 2.910 39 L HA 0.270 4.611 4.340 0.001 0.000 0.252 39 L C 0.876 177.795 176.870 0.082 0.000 1.195 39 L CA 0.062 54.832 54.840 -0.116 0.000 1.003 39 L CB 0.939 42.780 42.059 -0.364 0.000 1.328 39 L HN 0.522 nan 8.230 nan 0.000 0.540 40 G N -0.393 108.433 108.800 0.045 0.000 2.347 40 G HA2 -0.029 3.932 3.960 0.001 0.000 0.321 40 G HA3 -0.029 3.932 3.960 0.001 0.000 0.321 40 G C -1.193 173.742 174.900 0.058 0.000 1.412 40 G CA -0.960 44.189 45.100 0.081 0.000 0.990 40 G HN -0.014 nan 8.290 nan 0.000 0.637 41 E N -0.566 119.676 120.200 0.070 0.000 2.413 41 E HA 0.234 4.585 4.350 0.001 0.000 0.263 41 E C 0.258 176.905 176.600 0.077 0.000 1.015 41 E CA 0.141 56.589 56.400 0.079 0.000 0.916 41 E CB 1.047 30.786 29.700 0.066 0.000 0.947 41 E HN 0.353 nan 8.360 nan 0.000 0.440 42 I N 3.377 124.001 120.570 0.090 0.000 2.337 42 I HA 0.063 4.234 4.170 0.001 0.000 0.291 42 I C -0.408 175.736 176.117 0.044 0.000 1.046 42 I CA -0.345 60.995 61.300 0.067 0.000 1.324 42 I CB 0.734 38.775 38.000 0.068 0.000 1.409 42 I HN 0.123 nan 8.210 nan 0.000 0.494 43 V N 5.659 125.595 119.914 0.037 0.000 2.417 43 V HA 0.304 4.424 4.120 0.001 0.000 0.291 43 V C 0.233 176.333 176.094 0.009 0.000 1.024 43 V CA -0.478 61.835 62.300 0.023 0.000 0.861 43 V CB 1.866 33.704 31.823 0.025 0.000 0.985 43 V HN 0.674 nan 8.190 nan 0.000 0.436 44 T N 4.090 118.642 114.554 -0.004 0.000 2.767 44 T HA 0.575 4.926 4.350 0.001 0.000 0.288 44 T C 0.209 174.893 174.700 -0.027 0.000 0.963 44 T CA -0.324 61.764 62.100 -0.020 0.000 1.019 44 T CB 1.078 69.931 68.868 -0.025 0.000 0.923 44 T HN 0.936 nan 8.240 nan 0.000 0.468 45 T N -0.009 114.516 114.554 -0.048 0.000 2.916 45 T HA 0.749 5.100 4.350 0.001 0.000 0.292 45 T C -0.361 174.286 174.700 -0.089 0.000 1.064 45 T CA -0.957 61.111 62.100 -0.053 0.000 1.011 45 T CB 1.125 69.968 68.868 -0.042 0.000 1.152 45 T HN 0.460 nan 8.240 nan 0.000 0.510 46 I N 2.297 122.830 120.570 -0.061 0.000 2.782 46 I HA 0.269 4.440 4.170 0.001 0.000 0.279 46 I C -1.661 174.449 176.117 -0.012 0.000 1.247 46 I CA -2.166 59.100 61.300 -0.057 0.000 1.062 46 I CB 1.636 39.622 38.000 -0.022 0.000 1.421 46 I HN 0.522 nan 8.210 nan 0.000 0.558 47 P HA -0.065 nan 4.420 nan 0.000 0.222 47 P C 0.656 178.004 177.300 0.081 0.000 1.147 47 P CA 1.239 64.364 63.100 0.042 0.000 0.790 47 P CB 0.410 32.147 31.700 0.062 0.000 0.780 48 T N -0.519 114.117 114.554 0.137 0.000 2.894 48 T HA 0.358 4.708 4.350 0.001 0.000 0.309 48 T C -0.704 174.049 174.700 0.089 0.000 1.208 48 T CA -0.838 61.314 62.100 0.087 0.000 1.016 48 T CB 0.770 69.665 68.868 0.044 0.000 1.192 48 T HN -0.281 nan 8.240 nan 0.000 0.491 49 I N 3.171 123.767 120.570 0.043 0.000 2.996 49 I HA 0.088 4.259 4.170 0.001 0.000 0.310 49 I C 1.784 177.934 176.117 0.055 0.000 1.225 49 I CA 1.965 63.287 61.300 0.037 0.000 1.442 49 I CB -0.596 37.414 38.000 0.016 0.000 1.334 49 I HN 1.137 nan 8.210 nan 0.000 0.550 50 G N 5.998 114.837 108.800 0.065 0.000 2.176 50 G HA2 -0.300 3.660 3.960 0.001 0.000 0.253 50 G HA3 -0.300 3.660 3.960 0.001 0.000 0.253 50 G C 0.024 175.012 174.900 0.148 0.000 0.979 50 G CA -0.160 44.986 45.100 0.076 0.000 0.641 50 G HN 0.558 nan 8.290 nan 0.000 0.530 51 F N 2.642 122.557 119.950 -0.058 0.000 2.359 51 F HA 0.623 5.151 4.527 0.002 0.000 0.370 51 F C -0.445 175.317 175.800 -0.064 0.000 1.077 51 F CA -2.399 55.545 58.000 -0.094 0.000 1.136 51 F CB 0.440 39.341 39.000 -0.165 0.000 1.387 51 F HN -0.038 nan 8.300 nan 0.000 0.468 52 N N 4.497 123.100 118.700 -0.161 0.000 2.422 52 N HA 0.371 5.112 4.740 0.001 0.000 0.264 52 N C -0.916 174.402 175.510 -0.320 0.000 1.063 52 N CA -0.154 52.777 53.050 -0.199 0.000 0.959 52 N CB 2.021 40.468 38.487 -0.066 0.000 1.087 52 N HN 0.244 nan 8.380 nan 0.000 0.483 53 V N 1.931 121.646 119.914 -0.331 0.000 2.495 53 V HA 0.318 4.439 4.120 0.001 0.000 0.298 53 V C 0.145 176.200 176.094 -0.065 0.000 1.031 53 V CA -0.782 61.383 62.300 -0.223 0.000 0.871 53 V CB 1.824 33.449 31.823 -0.331 0.000 0.988 53 V HN 0.532 nan 8.190 nan 0.000 0.432 54 E N 2.094 122.300 120.200 0.010 0.000 2.179 54 E HA 0.654 5.005 4.350 0.001 0.000 0.275 54 E C -0.874 175.758 176.600 0.055 0.000 0.945 54 E CA -0.436 55.977 56.400 0.022 0.000 0.792 54 E CB 1.954 31.665 29.700 0.018 0.000 1.125 54 E HN 0.707 nan 8.360 nan 0.000 0.397 55 T N 1.410 115.997 114.554 0.055 0.000 2.886 55 T HA 0.386 4.737 4.350 0.001 0.000 0.292 55 T C -0.812 173.944 174.700 0.093 0.000 1.012 55 T CA -0.622 61.529 62.100 0.084 0.000 0.982 55 T CB 1.472 70.382 68.868 0.071 0.000 1.018 55 T HN 0.106 nan 8.240 nan 0.000 0.451 56 V N 2.967 122.967 119.914 0.145 0.000 2.448 56 V HA 0.411 4.531 4.120 0.001 0.000 0.295 56 V C -0.261 175.970 176.094 0.228 0.000 1.025 56 V CA -0.775 61.618 62.300 0.156 0.000 0.859 56 V CB 1.701 33.578 31.823 0.091 0.000 0.988 56 V HN 0.860 nan 8.190 nan 0.000 0.431 57 E N 3.833 124.133 120.200 0.168 0.000 2.113 57 E HA 0.372 4.722 4.350 0.001 0.000 0.273 57 E C -1.629 175.093 176.600 0.202 0.000 0.924 57 E CA -0.535 55.952 56.400 0.145 0.000 0.764 57 E CB 1.814 31.553 29.700 0.066 0.000 1.104 57 E HN 0.625 nan 8.360 nan 0.000 0.406 58 Y N 4.333 124.690 120.300 0.096 0.000 2.376 58 Y HA 0.226 4.777 4.550 0.001 0.000 0.326 58 Y C 0.176 176.093 175.900 0.028 0.000 0.970 58 Y CA -0.703 57.456 58.100 0.098 0.000 1.248 58 Y CB 0.042 38.627 38.460 0.209 0.000 1.117 58 Y HN 0.582 nan 8.280 nan 0.000 0.476 59 K N 1.163 121.296 120.400 -0.446 0.000 1.699 59 K HA -0.352 3.968 4.320 0.001 0.000 0.127 59 K C 0.731 177.184 176.600 -0.245 0.000 1.157 59 K CA 2.158 58.144 56.287 -0.501 0.000 0.341 59 K CB -0.901 31.010 32.500 -0.981 0.000 0.645 59 K HN 0.837 nan 8.250 nan 0.000 0.848 60 N N 1.778 120.359 118.700 -0.198 0.000 2.370 60 N HA 0.067 4.808 4.740 0.001 0.000 0.198 60 N C -0.158 175.329 175.510 -0.037 0.000 1.156 60 N CA 0.604 53.605 53.050 -0.082 0.000 0.839 60 N CB -0.123 38.337 38.487 -0.044 0.000 0.989 60 N HN 0.372 nan 8.380 nan 0.000 0.468 61 I N 0.534 121.085 120.570 -0.031 0.000 2.378 61 I HA 0.190 4.361 4.170 0.001 0.000 0.291 61 I C -0.281 175.728 176.117 -0.179 0.000 0.992 61 I CA -0.547 60.673 61.300 -0.134 0.000 1.154 61 I CB 1.860 39.752 38.000 -0.181 0.000 1.315 61 I HN -0.143 nan 8.210 nan 0.000 0.448 62 S N 6.014 121.577 115.700 -0.228 0.000 2.498 62 S HA 0.508 4.978 4.470 0.001 0.000 0.324 62 S C -0.525 173.929 174.600 -0.244 0.000 1.071 62 S CA -0.482 57.639 58.200 -0.132 0.000 1.113 62 S CB 0.230 63.406 63.200 -0.039 0.000 0.976 62 S HN 0.240 nan 8.310 nan 0.000 0.462 63 F N 2.426 122.352 119.950 -0.041 0.000 2.444 63 F HA 0.289 4.816 4.527 0.001 0.000 0.360 63 F C 1.123 176.910 175.800 -0.022 0.000 1.106 63 F CA -0.216 57.747 58.000 -0.061 0.000 1.170 63 F CB 0.709 39.644 39.000 -0.108 0.000 1.113 63 F HN 0.263 nan 8.300 nan 0.000 0.521 64 T N 3.864 118.484 114.554 0.110 0.000 2.809 64 T HA 0.617 4.967 4.350 0.001 0.000 0.284 64 T C -0.669 174.050 174.700 0.031 0.000 0.992 64 T CA -0.644 61.525 62.100 0.115 0.000 0.957 64 T CB 1.373 70.347 68.868 0.176 0.000 0.942 64 T HN 0.211 nan 8.240 nan 0.000 0.439 65 V N 4.408 124.365 119.914 0.073 0.000 2.577 65 V HA 0.819 4.939 4.120 0.001 0.000 0.303 65 V C -1.009 175.157 176.094 0.121 0.000 1.042 65 V CA -0.969 61.313 62.300 -0.029 0.000 0.872 65 V CB 1.384 33.201 31.823 -0.009 0.000 0.998 65 V HN 1.021 nan 8.190 nan 0.000 0.423 66 W N 2.090 123.379 121.300 -0.017 0.000 3.042 66 W HA 0.762 5.423 4.660 0.001 0.000 0.342 66 W C -1.437 175.093 176.519 0.018 0.000 1.240 66 W CA -0.892 56.440 57.345 -0.022 0.000 1.166 66 W CB 0.723 30.171 29.460 -0.020 0.000 1.469 66 W HN 0.362 nan 8.180 nan 0.000 0.579 67 D N 1.833 122.437 120.400 0.340 0.000 2.210 67 D HA 0.408 5.049 4.640 0.001 0.000 0.249 67 D C 0.062 176.558 176.300 0.327 0.000 1.078 67 D CA -0.147 53.974 54.000 0.202 0.000 0.875 67 D CB 1.827 42.711 40.800 0.141 0.000 1.175 67 D HN 0.502 nan 8.370 nan 0.000 0.440 68 V N -1.321 118.715 119.914 0.203 0.000 3.103 68 V HA 0.968 5.088 4.120 0.001 0.000 0.318 68 V C 0.588 176.781 176.094 0.166 0.000 1.114 68 V CA -0.134 62.310 62.300 0.241 0.000 1.020 68 V CB 1.094 33.069 31.823 0.253 0.000 1.085 68 V HN 0.824 nan 8.190 nan 0.000 0.446 85 T N 2.329 116.906 114.554 0.037 0.000 2.729 85 T HA 0.252 4.603 4.350 0.001 0.000 0.296 85 T C 0.830 175.546 174.700 0.026 0.000 0.928 85 T CA 0.071 62.191 62.100 0.033 0.000 1.045 85 T CB 1.535 70.437 68.868 0.056 0.000 0.902 85 T HN 0.018 nan 8.240 nan 0.000 0.500 86 Q N 1.656 121.463 119.800 0.012 0.000 2.392 86 Q HA 0.227 4.568 4.340 0.001 0.000 0.219 86 Q C 0.956 176.971 176.000 0.025 0.000 0.895 86 Q CA 0.174 55.985 55.803 0.014 0.000 0.929 86 Q CB 1.010 29.749 28.738 0.001 0.000 1.077 86 Q HN 0.799 nan 8.270 nan 0.000 0.532 87 G N 0.838 109.655 108.800 0.029 0.000 2.719 87 G HA2 0.506 4.467 3.960 0.001 0.000 0.298 87 G HA3 0.506 4.467 3.960 0.001 0.000 0.298 87 G C -2.053 172.878 174.900 0.052 0.000 1.411 87 G CA -0.428 44.705 45.100 0.055 0.000 0.991 87 G HN 0.025 nan 8.290 nan 0.000 0.509 88 L N 2.304 123.572 121.223 0.075 0.000 2.325 88 L HA 0.725 5.066 4.340 0.001 0.000 0.281 88 L C -0.745 176.171 176.870 0.076 0.000 1.004 88 L CA -0.842 54.033 54.840 0.059 0.000 0.823 88 L CB 1.336 43.434 42.059 0.066 0.000 1.236 88 L HN 0.444 nan 8.230 nan 0.000 0.415 89 I N 5.304 125.902 120.570 0.047 0.000 2.339 89 I HA 0.303 4.474 4.170 0.001 0.000 0.290 89 I C -1.081 175.060 176.117 0.041 0.000 0.994 89 I CA -0.367 60.948 61.300 0.025 0.000 1.191 89 I CB 1.265 39.286 38.000 0.035 0.000 1.343 89 I HN 0.532 nan 8.210 nan 0.000 0.458 90 F N 7.339 127.260 119.950 -0.048 0.000 2.426 90 F HA 0.543 5.071 4.527 0.002 0.000 0.348 90 F C -0.514 175.303 175.800 0.028 0.000 1.124 90 F CA -0.585 57.397 58.000 -0.030 0.000 1.008 90 F CB 1.189 40.156 39.000 -0.056 0.000 1.139 90 F HN 0.035 nan 8.300 nan 0.000 0.452 91 V N 6.798 126.522 119.914 -0.317 0.000 2.394 91 V HA 0.535 4.655 4.120 0.001 0.000 0.282 91 V C -0.542 175.503 176.094 -0.082 0.000 1.031 91 V CA -0.742 61.529 62.300 -0.049 0.000 0.881 91 V CB 1.352 33.152 31.823 -0.039 0.000 0.982 91 V HN 0.538 nan 8.190 nan 0.000 0.451 92 V N 2.973 122.950 119.914 0.105 0.000 2.604 92 V HA 0.402 4.523 4.120 0.001 0.000 0.305 92 V C -0.379 175.762 176.094 0.078 0.000 1.043 92 V CA -0.730 61.646 62.300 0.126 0.000 0.888 92 V CB 2.178 34.125 31.823 0.206 0.000 0.995 92 V HN 0.885 nan 8.190 nan 0.000 0.429 93 D N 2.434 122.867 120.400 0.055 0.000 2.352 93 D HA 0.148 4.789 4.640 0.001 0.000 0.245 93 D C 1.083 177.410 176.300 0.046 0.000 1.224 93 D CA 0.242 54.265 54.000 0.039 0.000 0.879 93 D CB 1.529 42.344 40.800 0.026 0.000 1.057 93 D HN 0.484 nan 8.370 nan 0.000 0.491 94 S N 3.240 118.966 115.700 0.043 0.000 2.474 94 S HA -0.147 4.324 4.470 0.001 0.000 0.235 94 S C 1.505 176.123 174.600 0.030 0.000 0.997 94 S CA 0.355 58.580 58.200 0.041 0.000 0.949 94 S CB -0.046 63.178 63.200 0.040 0.000 0.766 94 S HN 0.550 nan 8.310 nan 0.000 0.517 95 N N 1.484 120.199 118.700 0.025 0.000 2.398 95 N HA -0.012 4.729 4.740 0.001 0.000 0.188 95 N C -0.419 175.104 175.510 0.021 0.000 1.122 95 N CA 0.252 53.314 53.050 0.020 0.000 0.866 95 N CB 0.213 38.709 38.487 0.015 0.000 0.970 95 N HN 0.024 nan 8.380 nan 0.000 0.462 96 D N 0.111 120.526 120.400 0.026 0.000 2.518 96 D HA 0.204 4.844 4.640 0.001 0.000 0.230 96 D C 0.654 176.971 176.300 0.028 0.000 1.138 96 D CA -0.165 53.851 54.000 0.026 0.000 0.964 96 D CB 0.182 41.000 40.800 0.030 0.000 1.011 96 D HN 0.123 nan 8.370 nan 0.000 0.517 97 R N 0.937 121.450 120.500 0.022 0.000 2.148 97 R HA -0.054 4.286 4.340 0.001 0.000 0.227 97 R C 0.760 177.072 176.300 0.020 0.000 1.103 97 R CA 0.752 56.865 56.100 0.020 0.000 0.983 97 R CB 0.357 30.666 30.300 0.015 0.000 0.874 97 R HN 0.264 nan 8.270 nan 0.000 0.451 98 D N 0.044 120.456 120.400 0.020 0.000 2.312 98 D HA -0.061 4.580 4.640 0.001 0.000 0.211 98 D C 1.080 177.395 176.300 0.024 0.000 0.964 98 D CA 0.972 54.983 54.000 0.019 0.000 0.877 98 D CB 0.179 40.989 40.800 0.017 0.000 0.924 98 D HN 0.151 nan 8.370 nan 0.000 0.515 99 R N -0.246 120.273 120.500 0.032 0.000 2.543 99 R HA 0.161 4.501 4.340 0.001 0.000 0.323 99 R C 1.608 177.939 176.300 0.052 0.000 1.002 99 R CA -0.083 56.042 56.100 0.042 0.000 1.106 99 R CB 0.860 31.189 30.300 0.048 0.000 1.280 99 R HN -0.045 nan 8.270 nan 0.000 0.549 100 V N 0.403 120.342 119.914 0.042 0.000 2.453 100 V HA -0.163 3.957 4.120 0.001 0.000 0.247 100 V C 1.864 177.978 176.094 0.034 0.000 1.048 100 V CA 1.603 63.930 62.300 0.045 0.000 1.049 100 V CB 0.230 32.072 31.823 0.032 0.000 0.672 100 V HN 0.094 nan 8.190 nan 0.000 0.457 101 V N -0.059 119.868 119.914 0.021 0.000 2.358 101 V HA -0.230 3.891 4.120 0.001 0.000 0.246 101 V C 2.411 178.516 176.094 0.019 0.000 1.047 101 V CA 2.276 64.581 62.300 0.007 0.000 1.035 101 V CB -0.620 31.202 31.823 -0.002 0.000 0.658 101 V HN 0.695 nan 8.190 nan 0.000 0.452 102 E N 0.397 120.620 120.200 0.038 0.000 2.085 102 E HA -0.257 4.094 4.350 0.001 0.000 0.194 102 E C 2.236 178.892 176.600 0.093 0.000 0.994 102 E CA 1.477 57.912 56.400 0.058 0.000 0.801 102 E CB -0.200 29.538 29.700 0.063 0.000 0.743 102 E HN 0.571 nan 8.360 nan 0.000 0.453 103 A N 1.687 124.577 122.820 0.117 0.000 1.877 103 A HA -0.220 4.101 4.320 0.001 0.000 0.216 103 A C 2.212 179.812 177.584 0.027 0.000 1.186 103 A CA 1.601 53.760 52.037 0.203 0.000 0.620 103 A CB -0.652 18.510 19.000 0.270 0.000 0.822 103 A HN 0.252 nan 8.150 nan 0.000 0.443 104 R N -0.244 120.248 120.500 -0.013 0.000 2.094 104 R HA -0.224 4.117 4.340 0.001 0.000 0.239 104 R C 1.500 177.808 176.300 0.013 0.000 1.137 104 R CA 2.233 58.312 56.100 -0.035 0.000 0.943 104 R CB -0.551 29.731 30.300 -0.029 0.000 0.850 104 R HN 0.458 nan 8.270 nan 0.000 0.433 105 D N 0.321 120.727 120.400 0.010 0.000 2.123 105 D HA -0.154 4.487 4.640 0.001 0.000 0.196 105 D C 1.948 178.276 176.300 0.047 0.000 0.992 105 D CA 1.116 55.129 54.000 0.021 0.000 0.833 105 D CB -0.219 40.591 40.800 0.017 0.000 0.954 105 D HN 0.307 nan 8.370 nan 0.000 0.455 106 E N 0.238 120.477 120.200 0.066 0.000 2.106 106 E HA -0.120 4.231 4.350 0.001 0.000 0.192 106 E C 2.227 178.858 176.600 0.052 0.000 0.984 106 E CA 0.170 56.647 56.400 0.129 0.000 0.806 106 E CB -0.374 29.486 29.700 0.266 0.000 0.750 106 E HN 0.233 nan 8.360 nan 0.000 0.458 107 L N 1.164 122.224 121.223 -0.272 0.000 2.017 107 L HA -0.169 4.172 4.340 0.001 0.000 0.208 107 L C 2.210 178.891 176.870 -0.315 0.000 1.073 107 L CA 1.900 56.380 54.840 -0.601 0.000 0.745 107 L CB -0.603 40.768 42.059 -1.146 0.000 0.894 107 L HN 0.168 nan 8.230 nan 0.000 0.432 108 H N -0.814 118.134 119.070 -0.204 0.000 2.428 108 H HA -0.085 4.472 4.556 0.001 0.000 0.296 108 H C 2.326 177.617 175.328 -0.062 0.000 1.062 108 H CA 1.286 57.256 56.048 -0.130 0.000 1.350 108 H CB 0.127 29.816 29.762 -0.121 0.000 1.403 108 H HN 0.371 nan 8.280 nan 0.000 0.533 109 R N 0.421 120.961 120.500 0.068 0.000 2.094 109 R HA -0.152 4.189 4.340 0.001 0.000 0.239 109 R C 2.281 178.616 176.300 0.059 0.000 1.137 109 R CA 1.444 57.582 56.100 0.062 0.000 0.943 109 R CB 0.042 30.387 30.300 0.076 0.000 0.850 109 R HN 0.126 nan 8.270 nan 0.000 0.433 110 M N 0.521 120.158 119.600 0.062 0.000 2.080 110 M HA -0.192 4.288 4.480 0.001 0.000 0.260 110 M C 2.332 178.655 176.300 0.038 0.000 1.068 110 M CA 1.592 56.940 55.300 0.080 0.000 1.109 110 M CB -0.840 31.825 32.600 0.108 0.000 1.342 110 M HN 0.241 nan 8.290 nan 0.000 0.405 111 L N -0.603 120.606 121.223 -0.023 0.000 2.456 111 L HA -0.180 4.160 4.340 0.001 0.000 0.224 111 L C 1.748 178.617 176.870 -0.002 0.000 1.148 111 L CA 0.704 55.521 54.840 -0.038 0.000 0.825 111 L CB -0.813 41.167 42.059 -0.132 0.000 0.937 111 L HN 0.451 nan 8.230 nan 0.000 0.450 112 N N -0.428 118.282 118.700 0.017 0.000 2.354 112 N HA -0.060 4.681 4.740 0.001 0.000 0.179 112 N C 0.108 175.637 175.510 0.032 0.000 1.021 112 N CA -0.028 53.039 53.050 0.028 0.000 0.887 112 N CB 0.199 38.706 38.487 0.034 0.000 0.974 112 N HN 0.360 nan 8.380 nan 0.000 0.437 113 E N 1.453 121.679 120.200 0.043 0.000 2.558 113 E HA -0.110 4.240 4.350 0.001 0.000 0.255 113 E C -0.074 176.551 176.600 0.041 0.000 0.968 113 E CA -0.094 56.335 56.400 0.048 0.000 0.939 113 E CB 0.537 30.279 29.700 0.071 0.000 0.921 113 E HN 0.225 nan 8.360 nan 0.000 0.477 114 D N 3.355 123.776 120.400 0.035 0.000 2.123 114 D HA -0.169 4.471 4.640 0.001 0.000 0.196 114 D C 1.223 177.544 176.300 0.035 0.000 0.992 114 D CA 1.332 55.351 54.000 0.030 0.000 0.833 114 D CB 0.062 40.877 40.800 0.025 0.000 0.954 114 D HN 0.504 nan 8.370 nan 0.000 0.455 115 E N -0.423 119.803 120.200 0.043 0.000 2.409 115 E HA -0.020 4.331 4.350 0.001 0.000 0.198 115 E C 1.301 177.933 176.600 0.053 0.000 1.024 115 E CA 0.291 56.720 56.400 0.048 0.000 0.861 115 E CB 0.109 29.844 29.700 0.058 0.000 0.788 115 E HN 0.296 nan 8.360 nan 0.000 0.521 116 L N -0.207 121.048 121.223 0.054 0.000 2.700 116 L HA 0.226 4.567 4.340 0.001 0.000 0.234 116 L C 1.779 178.673 176.870 0.041 0.000 1.156 116 L CA -0.177 54.694 54.840 0.052 0.000 0.946 116 L CB 0.034 42.127 42.059 0.057 0.000 1.216 116 L HN 0.023 nan 8.230 nan 0.000 0.493 117 R N 0.789 121.311 120.500 0.036 0.000 2.134 117 R HA -0.198 4.143 4.340 0.001 0.000 0.248 117 R C 0.713 177.032 176.300 0.032 0.000 1.143 117 R CA 1.826 57.944 56.100 0.030 0.000 0.957 117 R CB 0.040 30.355 30.300 0.025 0.000 0.867 117 R HN 0.372 nan 8.270 nan 0.000 0.441 118 D N -0.926 119.495 120.400 0.036 0.000 2.440 118 D HA 0.149 4.789 4.640 0.001 0.000 0.216 118 D C -0.499 175.834 176.300 0.054 0.000 1.150 118 D CA 0.021 54.044 54.000 0.039 0.000 0.832 118 D CB 0.680 41.499 40.800 0.032 0.000 0.992 118 D HN 0.182 nan 8.370 nan 0.000 0.502 119 A N 0.820 123.675 122.820 0.058 0.000 2.462 119 A HA 0.280 4.600 4.320 0.001 0.000 0.243 119 A C 0.571 178.220 177.584 0.108 0.000 1.076 119 A CA -0.148 51.932 52.037 0.070 0.000 0.773 119 A CB 0.620 19.659 19.000 0.065 0.000 1.010 119 A HN -0.011 nan 8.150 nan 0.000 0.493 120 V N 3.126 123.110 119.914 0.117 0.000 2.583 120 V HA 0.235 4.355 4.120 0.001 0.000 0.287 120 V C 0.090 176.330 176.094 0.243 0.000 1.051 120 V CA -0.204 62.210 62.300 0.190 0.000 1.010 120 V CB 0.943 32.808 31.823 0.071 0.000 0.988 120 V HN 0.741 nan 8.190 nan 0.000 0.478 121 L N 6.425 127.863 121.223 0.359 0.000 2.287 121 L HA 0.648 4.989 4.340 0.001 0.000 0.287 121 L C -0.798 176.275 176.870 0.339 0.000 1.022 121 L CA -0.262 54.748 54.840 0.284 0.000 0.814 121 L CB 1.370 43.550 42.059 0.200 0.000 1.217 121 L HN 0.620 nan 8.230 nan 0.000 0.420 122 L N 6.498 127.843 121.223 0.203 0.000 2.305 122 L HA 0.631 4.972 4.340 0.001 0.000 0.284 122 L C -1.125 175.702 176.870 -0.072 0.000 1.013 122 L CA -0.286 54.579 54.840 0.043 0.000 0.819 122 L CB 1.787 43.820 42.059 -0.044 0.000 1.227 122 L HN 0.392 nan 8.230 nan 0.000 0.417 123 V N 5.870 125.747 119.914 -0.060 0.000 2.394 123 V HA 0.370 4.491 4.120 0.001 0.000 0.282 123 V C -0.429 175.662 176.094 -0.005 0.000 1.031 123 V CA -0.288 62.016 62.300 0.007 0.000 0.881 123 V CB 1.018 32.860 31.823 0.031 0.000 0.982 123 V HN 0.504 nan 8.190 nan 0.000 0.451 124 F N 3.500 123.512 119.950 0.103 0.000 2.371 124 F HA 0.562 5.090 4.527 0.001 0.000 0.363 124 F C 0.776 176.611 175.800 0.059 0.000 1.122 124 F CA -1.164 56.879 58.000 0.070 0.000 1.129 124 F CB 1.233 40.259 39.000 0.043 0.000 1.173 124 F HN 0.536 nan 8.300 nan 0.000 0.489 125 A N 4.303 127.278 122.820 0.257 0.000 2.666 125 A HA 0.292 4.612 4.320 0.001 0.000 0.312 125 A C 0.284 177.938 177.584 0.116 0.000 1.471 125 A CA -0.353 51.774 52.037 0.149 0.000 1.134 125 A CB -0.710 18.349 19.000 0.098 0.000 1.129 125 A HN 0.678 nan 8.150 nan 0.000 0.539 126 N N 1.262 120.017 118.700 0.091 0.000 2.458 126 N HA 0.301 5.042 4.740 0.001 0.000 0.271 126 N C 0.019 175.540 175.510 0.019 0.000 1.210 126 N CA -0.136 52.932 53.050 0.030 0.000 0.978 126 N CB 0.319 38.806 38.487 -0.000 0.000 1.206 126 N HN 0.499 nan 8.380 nan 0.000 0.536 127 K N -0.103 120.296 120.400 -0.002 0.000 3.167 127 K HA -0.173 4.148 4.320 0.001 0.000 0.272 127 K C -0.050 176.556 176.600 0.010 0.000 1.137 127 K CA 0.196 56.484 56.287 0.002 0.000 0.800 127 K CB -1.214 31.288 32.500 0.005 0.000 1.253 127 K HN 0.604 nan 8.250 nan 0.000 0.497 128 Q N 0.822 120.630 119.800 0.013 0.000 2.437 128 Q HA -0.134 4.206 4.340 0.001 0.000 0.210 128 Q C 1.612 177.620 176.000 0.013 0.000 0.972 128 Q CA 1.729 57.542 55.803 0.018 0.000 0.903 128 Q CB -0.040 28.713 28.738 0.026 0.000 0.967 128 Q HN 0.637 nan 8.270 nan 0.000 0.486 129 D N -0.127 120.278 120.400 0.008 0.000 2.218 129 D HA -0.147 4.494 4.640 0.001 0.000 0.204 129 D C 0.590 176.894 176.300 0.007 0.000 0.976 129 D CA 0.316 54.320 54.000 0.007 0.000 0.853 129 D CB -0.199 40.603 40.800 0.003 0.000 0.939 129 D HN 0.210 nan 8.370 nan 0.000 0.481 130 L N 2.070 123.298 121.223 0.008 0.000 2.360 130 L HA 0.141 4.482 4.340 0.001 0.000 0.276 130 L C -1.052 175.823 176.870 0.009 0.000 1.121 130 L CA -1.513 53.331 54.840 0.008 0.000 0.845 130 L CB 1.041 43.105 42.059 0.008 0.000 1.143 130 L HN -0.145 nan 8.230 nan 0.000 0.452 131 P HA -0.103 nan 4.420 nan 0.000 0.221 131 P C 0.465 177.771 177.300 0.009 0.000 1.150 131 P CA 1.199 64.304 63.100 0.008 0.000 0.800 131 P CB 0.191 31.895 31.700 0.007 0.000 0.787 132 N N -0.290 118.416 118.700 0.009 0.000 2.322 132 N HA 0.196 4.937 4.740 0.001 0.000 0.194 132 N C 0.504 176.022 175.510 0.012 0.000 1.126 132 N CA -0.244 52.812 53.050 0.010 0.000 0.845 132 N CB -0.113 38.379 38.487 0.009 0.000 0.976 132 N HN 0.107 nan 8.380 nan 0.000 0.475 133 A N 0.803 123.632 122.820 0.014 0.000 2.498 133 A HA 0.125 4.446 4.320 0.001 0.000 0.239 133 A C 0.534 178.128 177.584 0.018 0.000 1.068 133 A CA -0.074 51.973 52.037 0.017 0.000 0.766 133 A CB 0.053 19.064 19.000 0.018 0.000 1.003 133 A HN 0.224 nan 8.150 nan 0.000 0.497 134 M N 2.330 121.942 119.600 0.020 0.000 2.252 134 M HA 0.047 4.527 4.480 0.001 0.000 0.333 134 M C 0.773 177.086 176.300 0.022 0.000 1.111 134 M CA 0.005 55.316 55.300 0.020 0.000 1.140 134 M CB 0.170 32.782 32.600 0.021 0.000 1.538 134 M HN 0.930 nan 8.290 nan 0.000 0.448 135 N N 1.693 120.405 118.700 0.020 0.000 2.413 135 N HA 0.439 5.180 4.740 0.001 0.000 0.266 135 N C 0.421 175.943 175.510 0.021 0.000 1.238 135 N CA -0.210 52.852 53.050 0.021 0.000 0.972 135 N CB 0.400 38.897 38.487 0.017 0.000 1.210 135 N HN 0.650 nan 8.380 nan 0.000 0.547 136 A N -0.048 122.783 122.820 0.019 0.000 1.902 136 A HA -0.033 4.288 4.320 0.001 0.000 0.217 136 A C 2.151 179.741 177.584 0.011 0.000 1.181 136 A CA 2.063 54.108 52.037 0.012 0.000 0.623 136 A CB -1.594 17.404 19.000 -0.003 0.000 0.818 136 A HN 0.868 nan 8.150 nan 0.000 0.443 137 A N -0.271 122.559 122.820 0.016 0.000 1.902 137 A HA -0.178 4.142 4.320 0.001 0.000 0.217 137 A C 1.924 179.528 177.584 0.034 0.000 1.181 137 A CA 1.693 53.749 52.037 0.032 0.000 0.623 137 A CB -0.517 18.501 19.000 0.030 0.000 0.818 137 A HN 0.644 nan 8.150 nan 0.000 0.443 138 E N -0.351 119.863 120.200 0.023 0.000 2.051 138 E HA -0.164 4.186 4.350 0.001 0.000 0.192 138 E C 1.875 178.483 176.600 0.013 0.000 0.991 138 E CA 1.348 57.759 56.400 0.018 0.000 0.799 138 E CB -0.310 29.399 29.700 0.015 0.000 0.748 138 E HN 0.694 nan 8.360 nan 0.000 0.449 139 I N 1.039 121.615 120.570 0.011 0.000 2.264 139 I HA -0.274 3.896 4.170 0.001 0.000 0.248 139 I C 2.401 178.501 176.117 -0.028 0.000 1.111 139 I CA 1.065 62.366 61.300 0.001 0.000 1.382 139 I CB -0.398 37.611 38.000 0.015 0.000 1.060 139 I HN 0.122 nan 8.210 nan 0.000 0.418 140 T N 0.094 114.632 114.554 -0.026 0.000 2.635 140 T HA -0.221 4.130 4.350 0.001 0.000 0.267 140 T C 1.584 176.250 174.700 -0.056 0.000 1.040 140 T CA 1.777 63.835 62.100 -0.071 0.000 1.156 140 T CB -0.279 68.598 68.868 0.016 0.000 0.863 140 T HN 0.352 nan 8.240 nan 0.000 0.430 141 D N 0.604 121.017 120.400 0.021 0.000 2.183 141 D HA 0.009 4.650 4.640 0.001 0.000 0.203 141 D C 2.205 178.498 176.300 -0.011 0.000 0.969 141 D CA 0.790 54.808 54.000 0.030 0.000 0.842 141 D CB -0.084 40.744 40.800 0.046 0.000 0.957 141 D HN 0.380 nan 8.370 nan 0.000 0.484 142 K N 0.343 120.733 120.400 -0.017 0.000 2.147 142 K HA -0.022 4.298 4.320 0.001 0.000 0.205 142 K C 2.021 178.597 176.600 -0.040 0.000 1.049 142 K CA 0.574 56.847 56.287 -0.023 0.000 0.936 142 K CB 0.060 32.554 32.500 -0.010 0.000 0.722 142 K HN 0.159 nan 8.250 nan 0.000 0.446 143 L N -0.240 120.948 121.223 -0.059 0.000 2.558 143 L HA 0.098 4.438 4.340 0.001 0.000 0.225 143 L C 0.922 177.782 176.870 -0.017 0.000 1.128 143 L CA 0.221 55.017 54.840 -0.073 0.000 0.868 143 L CB -0.145 41.825 42.059 -0.149 0.000 1.006 143 L HN 0.380 nan 8.230 nan 0.000 0.454 144 G N 0.672 109.438 108.800 -0.056 0.000 2.246 144 G HA2 -0.284 3.677 3.960 0.001 0.000 0.273 144 G HA3 -0.284 3.677 3.960 0.001 0.000 0.273 144 G C 0.785 175.612 174.900 -0.121 0.000 1.055 144 G CA 0.322 45.396 45.100 -0.042 0.000 0.851 144 G HN 0.349 nan 8.290 nan 0.000 0.500 145 L N -0.899 120.092 121.223 -0.387 0.000 2.201 145 L HA -0.047 4.293 4.340 0.001 0.000 0.212 145 L C 2.504 178.842 176.870 -0.886 0.000 1.105 145 L CA 1.164 55.436 54.840 -0.946 0.000 0.775 145 L CB -0.435 40.653 42.059 -1.619 0.000 0.913 145 L HN 0.363 nan 8.230 nan 0.000 0.440 146 H N -0.301 118.607 119.070 -0.271 0.000 2.521 146 H HA -0.043 4.514 4.556 0.001 0.000 0.286 146 H C 2.345 177.699 175.328 0.042 0.000 1.034 146 H CA 1.376 57.455 56.048 0.052 0.000 1.278 146 H CB 0.171 29.998 29.762 0.107 0.000 1.386 146 H HN 0.413 nan 8.280 nan 0.000 0.567 147 S N 0.472 116.206 115.700 0.056 0.000 2.603 147 S HA 0.057 4.527 4.470 0.001 0.000 0.220 147 S C 0.920 175.548 174.600 0.045 0.000 0.967 147 S CA -0.258 57.978 58.200 0.060 0.000 0.920 147 S CB -0.538 62.685 63.200 0.039 0.000 0.773 147 S HN 0.169 nan 8.310 nan 0.000 0.529 148 L N 2.104 123.314 121.223 -0.022 0.000 2.387 148 L HA 0.398 4.739 4.340 0.001 0.000 0.267 148 L C 1.268 178.222 176.870 0.140 0.000 1.197 148 L CA -0.512 54.323 54.840 -0.009 0.000 1.070 148 L CB 0.036 41.976 42.059 -0.199 0.000 1.349 148 L HN 0.139 nan 8.230 nan 0.000 0.422 149 R N 0.083 120.646 120.500 0.106 0.000 2.236 149 R HA -0.035 4.306 4.340 0.001 0.000 0.208 149 R C 1.667 178.013 176.300 0.077 0.000 1.036 149 R CA 0.683 56.847 56.100 0.107 0.000 1.001 149 R CB 0.027 30.371 30.300 0.075 0.000 0.896 149 R HN 0.575 nan 8.270 nan 0.000 0.464 150 Q N 0.737 120.576 119.800 0.065 0.000 2.451 150 Q HA 0.027 4.368 4.340 0.001 0.000 0.206 150 Q C 0.063 176.075 176.000 0.020 0.000 0.947 150 Q CA 0.471 56.295 55.803 0.035 0.000 0.937 150 Q CB 0.302 29.058 28.738 0.029 0.000 1.025 150 Q HN 0.258 nan 8.270 nan 0.000 0.511 151 R N -1.350 119.184 120.500 0.057 0.000 2.709 151 R HA 0.257 4.598 4.340 0.001 0.000 0.270 151 R C -1.360 175.010 176.300 0.117 0.000 1.038 151 R CA -0.836 55.292 56.100 0.046 0.000 0.872 151 R CB 0.691 31.058 30.300 0.113 0.000 1.259 151 R HN -0.070 nan 8.270 nan 0.000 0.473 152 H N 1.907 121.103 119.070 0.209 0.000 2.848 152 H HA 0.216 4.773 4.556 0.001 0.000 0.317 152 H C -0.655 174.950 175.328 0.461 0.000 1.046 152 H CA 0.578 56.775 56.048 0.248 0.000 1.470 152 H CB 0.567 30.437 29.762 0.179 0.000 1.483 152 H HN 0.571 nan 8.280 nan 0.000 0.548 153 W N 4.046 125.598 121.300 0.420 0.000 3.118 153 W HA 0.495 5.156 4.660 0.001 0.000 0.328 153 W C -2.318 174.086 176.519 -0.192 0.000 1.239 153 W CA -1.077 56.367 57.345 0.165 0.000 1.176 153 W CB 1.215 30.678 29.460 0.004 0.000 1.433 153 W HN 0.452 nan 8.180 nan 0.000 0.562 154 Y N 2.367 122.433 120.300 -0.388 0.000 2.519 154 Y HA 0.614 5.164 4.550 0.001 0.000 0.336 154 Y C -1.528 174.199 175.900 -0.288 0.000 1.089 154 Y CA -1.301 56.305 58.100 -0.823 0.000 1.025 154 Y CB 2.097 39.225 38.460 -2.220 0.000 1.318 154 Y HN 0.521 nan 8.280 nan 0.000 0.452 155 I N 4.952 125.271 120.570 -0.418 0.000 2.441 155 I HA 0.494 4.665 4.170 0.001 0.000 0.295 155 I C -1.536 174.428 176.117 -0.256 0.000 0.994 155 I CA -0.584 60.600 61.300 -0.193 0.000 1.144 155 I CB 1.403 39.363 38.000 -0.066 0.000 1.314 155 I HN 0.735 nan 8.210 nan 0.000 0.445 156 Q N 5.136 124.950 119.800 0.024 0.000 2.321 156 Q HA 0.424 4.764 4.340 0.001 0.000 0.270 156 Q C -1.406 174.730 176.000 0.228 0.000 1.032 156 Q CA -0.446 55.464 55.803 0.179 0.000 0.784 156 Q CB 2.029 31.005 28.738 0.397 0.000 1.264 156 Q HN 0.680 nan 8.270 nan 0.000 0.448 157 S N 2.642 118.429 115.700 0.144 0.000 2.531 157 S HA 0.556 5.027 4.470 0.001 0.000 0.279 157 S C -0.338 174.337 174.600 0.126 0.000 1.305 157 S CA 0.173 58.444 58.200 0.118 0.000 1.058 157 S CB 0.234 63.477 63.200 0.072 0.000 0.899 157 S HN 0.720 nan 8.310 nan 0.000 0.493 158 T N -0.753 113.849 114.554 0.080 0.000 2.903 158 T HA 0.525 4.876 4.350 0.001 0.000 0.299 158 T C -0.871 173.814 174.700 -0.026 0.000 1.093 158 T CA -0.889 61.209 62.100 -0.003 0.000 1.002 158 T CB 1.282 70.044 68.868 -0.176 0.000 1.127 158 T HN 0.590 nan 8.240 nan 0.000 0.488 159 C N 2.546 121.822 119.300 -0.040 0.000 2.335 159 C HA 0.804 5.265 4.460 0.001 0.000 0.318 159 C C 1.738 176.687 174.990 -0.067 0.000 1.150 159 C CA 0.059 59.053 59.018 -0.039 0.000 1.466 159 C CB -0.924 26.809 27.740 -0.012 0.000 2.024 159 C HN 1.150 nan 8.230 nan 0.000 0.429 160 A N 3.715 126.478 122.820 -0.095 0.000 1.969 160 A HA -0.076 4.244 4.320 0.001 0.000 0.218 160 A C 2.166 179.719 177.584 -0.053 0.000 1.169 160 A CA 2.387 54.355 52.037 -0.116 0.000 0.635 160 A CB -0.695 18.227 19.000 -0.129 0.000 0.810 160 A HN 1.109 nan 8.150 nan 0.000 0.445 161 T N -2.050 112.487 114.554 -0.029 0.000 2.951 161 T HA -0.082 4.268 4.350 0.001 0.000 0.268 161 T C 1.842 176.545 174.700 0.005 0.000 1.073 161 T CA 1.684 63.782 62.100 -0.004 0.000 1.134 161 T CB -0.460 68.406 68.868 -0.002 0.000 0.884 161 T HN 0.657 nan 8.240 nan 0.000 0.479 162 S N 0.085 115.785 115.700 -0.000 0.000 2.517 162 S HA 0.484 4.955 4.470 0.001 0.000 0.214 162 S C 2.017 176.628 174.600 0.018 0.000 0.991 162 S CA 0.481 58.686 58.200 0.008 0.000 0.906 162 S CB -0.290 62.913 63.200 0.006 0.000 0.789 162 S HN 1.109 nan 8.310 nan 0.000 0.513 163 G N 1.422 110.230 108.800 0.014 0.000 2.199 163 G HA2 -0.335 3.626 3.960 0.001 0.000 0.254 163 G HA3 -0.335 3.626 3.960 0.001 0.000 0.254 163 G C -0.100 174.837 174.900 0.061 0.000 0.982 163 G CA 0.269 45.400 45.100 0.051 0.000 0.632 163 G HN 0.802 nan 8.290 nan 0.000 0.529 164 E N 0.397 120.617 120.200 0.033 0.000 2.558 164 E HA 0.350 4.701 4.350 0.001 0.000 0.255 164 E C 1.650 178.285 176.600 0.058 0.000 0.968 164 E CA 1.317 57.745 56.400 0.047 0.000 0.939 164 E CB -0.437 29.280 29.700 0.029 0.000 0.921 164 E HN 1.623 nan 8.360 nan 0.000 0.477 165 G N 3.942 112.812 108.800 0.118 0.000 2.284 165 G HA2 -0.341 3.620 3.960 0.001 0.000 0.247 165 G HA3 -0.341 3.620 3.960 0.001 0.000 0.247 165 G C 0.864 175.898 174.900 0.224 0.000 1.012 165 G CA 0.340 45.539 45.100 0.166 0.000 0.618 165 G HN 0.538 nan 8.290 nan 0.000 0.521 166 L N -0.840 120.463 121.223 0.133 0.000 2.013 166 L HA -0.135 4.206 4.340 0.001 0.000 0.212 166 L C 2.424 179.535 176.870 0.401 0.000 1.073 166 L CA 2.319 57.236 54.840 0.128 0.000 0.753 166 L CB -0.699 41.347 42.059 -0.021 0.000 0.890 166 L HN 0.400 nan 8.230 nan 0.000 0.432 167 Y N 1.267 121.827 120.300 0.435 0.000 2.081 167 Y HA -0.339 4.212 4.550 0.001 0.000 0.280 167 Y C 2.525 178.576 175.900 0.252 0.000 1.163 167 Y CA 2.124 60.471 58.100 0.412 0.000 1.135 167 Y CB -0.036 38.540 38.460 0.194 0.000 0.970 167 Y HN 0.155 nan 8.280 nan 0.000 0.498 168 E N -0.451 119.983 120.200 0.391 0.000 2.077 168 E HA -0.121 4.230 4.350 0.001 0.000 0.193 168 E C 2.425 179.138 176.600 0.189 0.000 0.989 168 E CA 1.361 57.930 56.400 0.281 0.000 0.800 168 E CB -0.839 29.038 29.700 0.296 0.000 0.746 168 E HN 0.599 nan 8.360 nan 0.000 0.452 169 G N 0.385 109.369 108.800 0.306 0.000 2.404 169 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 169 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 169 G C 1.501 176.485 174.900 0.140 0.000 1.174 169 G CA 0.555 45.806 45.100 0.253 0.000 0.780 169 G HN 0.152 nan 8.290 nan 0.000 0.537 170 L N 0.372 121.688 121.223 0.155 0.000 2.141 170 L HA -0.018 4.322 4.340 0.001 0.000 0.209 170 L C 2.488 179.208 176.870 -0.250 0.000 1.094 170 L CA 1.014 55.858 54.840 0.008 0.000 0.763 170 L CB -0.333 41.755 42.059 0.048 0.000 0.908 170 L HN 0.143 nan 8.230 nan 0.000 0.437 171 D N -0.212 120.020 120.400 -0.281 0.000 2.084 171 D HA -0.262 4.379 4.640 0.001 0.000 0.194 171 D C 1.943 178.100 176.300 -0.238 0.000 0.990 171 D CA 1.268 55.065 54.000 -0.337 0.000 0.826 171 D CB -0.151 40.479 40.800 -0.283 0.000 0.971 171 D HN 0.335 nan 8.370 nan 0.000 0.453 172 W N 0.745 121.828 121.300 -0.361 0.000 2.333 172 W HA -0.221 4.439 4.660 0.001 0.000 0.316 172 W C 2.210 178.529 176.519 -0.334 0.000 1.215 172 W CA 1.729 58.804 57.345 -0.450 0.000 1.278 172 W CB -0.759 28.175 29.460 -0.876 0.000 1.154 172 W HN 0.115 nan 8.180 nan 0.000 0.486 173 L N 1.487 122.682 121.223 -0.047 0.000 1.990 173 L HA -0.260 4.080 4.340 0.001 0.000 0.213 173 L C 2.794 179.470 176.870 -0.324 0.000 1.072 173 L CA 3.191 57.937 54.840 -0.156 0.000 0.755 173 L CB -1.512 40.610 42.059 0.104 0.000 0.889 173 L HN 0.189 nan 8.230 nan 0.000 0.432 174 S N -1.101 114.403 115.700 -0.326 0.000 2.368 174 S HA -0.192 4.279 4.470 0.001 0.000 0.225 174 S C 1.901 176.297 174.600 -0.341 0.000 1.030 174 S CA 1.271 59.267 58.200 -0.341 0.000 0.999 174 S CB -1.061 61.800 63.200 -0.565 0.000 0.844 174 S HN 0.542 nan 8.310 nan 0.000 0.459 175 N N 2.704 121.164 118.700 -0.400 0.000 2.061 175 N HA -0.060 4.681 4.740 0.001 0.000 0.193 175 N C 1.498 176.729 175.510 -0.466 0.000 1.030 175 N CA 1.818 54.629 53.050 -0.398 0.000 0.856 175 N CB -0.595 37.651 38.487 -0.401 0.000 1.023 175 N HN 0.551 nan 8.380 nan 0.000 0.424 176 N N -0.458 117.829 118.700 -0.688 0.000 2.300 176 N HA 0.117 4.857 4.740 0.001 0.000 0.179 176 N C 1.462 176.718 175.510 -0.423 0.000 1.016 176 N CA 0.433 53.051 53.050 -0.719 0.000 0.876 176 N CB 0.087 37.845 38.487 -1.216 0.000 0.979 176 N HN 0.257 nan 8.380 nan 0.000 0.432 177 I N 0.467 120.842 120.570 -0.325 0.000 2.202 177 I HA -0.221 3.950 4.170 0.001 0.000 0.242 177 I C 2.234 178.265 176.117 -0.143 0.000 1.091 177 I CA 0.914 62.113 61.300 -0.169 0.000 1.368 177 I CB -0.328 37.615 38.000 -0.096 0.000 1.058 177 I HN 0.137 nan 8.210 nan 0.000 0.410 178 A N 0.578 123.297 122.820 -0.169 0.000 1.972 178 A HA -0.214 4.107 4.320 0.001 0.000 0.219 178 A C 2.408 179.914 177.584 -0.131 0.000 1.169 178 A CA 2.117 54.073 52.037 -0.135 0.000 0.635 178 A CB -0.714 18.195 19.000 -0.152 0.000 0.810 178 A HN 0.536 nan 8.150 nan 0.000 0.446 179 S N -0.988 114.606 115.700 -0.175 0.000 2.562 179 S HA 0.066 4.537 4.470 0.001 0.000 0.221 179 S C 0.833 175.367 174.600 -0.109 0.000 0.975 179 S CA 0.534 58.642 58.200 -0.153 0.000 0.918 179 S CB -0.240 62.836 63.200 -0.206 0.000 0.772 179 S HN 0.652 nan 8.310 nan 0.000 0.531 180 K N 0.000 120.341 120.400 -0.099 0.000 2.780 180 K HA 0.000 4.321 4.320 0.001 0.000 0.191 180 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 180 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543