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 3dna_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIFEXLRIDE GLRLKIYKDT EGYYTIGIGH LLTKSPSLNA AKSELDKAIG DATA SEQUENCE RNTNGVITKD EAEKLFNQDV DAAVRGILRN AKLKPVYDSL DAVRRAAAIN DATA SEQUENCE XVFQXGETGV AGFTNSLRXL QQKRWDEAAV NLAKSRWYNQ TPNRAKRVIT DATA SEQUENCE TFRTGTWDAY K 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.355 175.510 -0.258 0.000 1.280 2 N CA 0.000 52.846 53.050 -0.341 0.000 0.885 2 N CB 0.000 38.451 38.487 -0.059 0.000 1.341 3 I N 0.395 120.938 120.570 -0.044 0.000 2.264 3 I HA -0.083 4.086 4.170 -0.001 0.000 0.248 3 I C 1.589 177.569 176.117 -0.227 0.000 1.111 3 I CA 1.314 62.533 61.300 -0.134 0.000 1.382 3 I CB -0.533 37.347 38.000 -0.199 0.000 1.060 3 I HN 0.578 nan 8.210 nan 0.000 0.418 4 F N 0.832 120.721 119.950 -0.102 0.000 2.113 4 F HA -0.071 4.455 4.527 -0.001 0.000 0.297 4 F C 1.812 177.668 175.800 0.093 0.000 1.103 4 F CA 0.991 58.998 58.000 0.011 0.000 1.248 4 F CB -0.854 38.129 39.000 -0.028 0.000 0.999 4 F HN 0.047 nan 8.300 nan 0.000 0.475 8 R N 1.678 122.131 120.500 -0.078 0.000 2.081 8 R HA -0.027 4.312 4.340 -0.001 0.000 0.235 8 R C 1.822 178.072 176.300 -0.083 0.000 1.131 8 R CA 2.066 58.062 56.100 -0.173 0.000 0.960 8 R CB -0.540 29.717 30.300 -0.073 0.000 0.856 8 R HN 0.413 nan 8.270 nan 0.000 0.436 9 I N 0.476 121.043 120.570 -0.005 0.000 2.179 9 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 9 I C 1.512 177.671 176.117 0.071 0.000 1.088 9 I CA 1.719 63.055 61.300 0.060 0.000 1.357 9 I CB -0.326 37.782 38.000 0.180 0.000 1.051 9 I HN 0.188 nan 8.210 nan 0.000 0.409 10 D N 0.296 120.761 120.400 0.108 0.000 2.178 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 10 D C 2.073 178.415 176.300 0.070 0.000 0.974 10 D CA 1.041 55.111 54.000 0.117 0.000 0.841 10 D CB -0.077 40.827 40.800 0.174 0.000 0.953 10 D HN 0.344 nan 8.370 nan 0.000 0.478 11 E N -0.022 120.188 120.200 0.017 0.000 2.364 11 E HA 0.218 4.567 4.350 -0.001 0.000 0.196 11 E C 1.364 177.965 176.600 0.001 0.000 0.990 11 E CA 0.465 56.891 56.400 0.044 0.000 0.886 11 E CB 0.702 30.423 29.700 0.035 0.000 0.866 11 E HN 0.187 nan 8.360 nan 0.000 0.493 12 G N 1.602 110.366 108.800 -0.059 0.000 2.750 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.228 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.228 12 G C -0.917 173.913 174.900 -0.116 0.000 1.367 12 G CA -0.104 44.941 45.100 -0.091 0.000 0.871 12 G HN 0.192 nan 8.290 nan 0.000 0.560 13 L N -0.182 120.970 121.223 -0.119 0.000 2.482 13 L HA 0.865 5.204 4.340 -0.001 0.000 0.269 13 L C -0.193 176.615 176.870 -0.103 0.000 0.967 13 L CA -0.619 54.165 54.840 -0.093 0.000 0.851 13 L CB 1.706 43.717 42.059 -0.080 0.000 1.242 13 L HN 0.809 nan 8.230 nan 0.000 0.404 14 R N 5.231 125.685 120.500 -0.076 0.000 2.575 14 R HA 0.499 4.839 4.340 -0.001 0.000 0.293 14 R C 0.066 176.411 176.300 0.075 0.000 0.983 14 R CA -0.696 55.359 56.100 -0.074 0.000 0.887 14 R CB 1.945 32.049 30.300 -0.326 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 1.454 122.711 121.223 0.056 0.000 2.567 15 L HA 0.191 4.531 4.340 -0.001 0.000 0.225 15 L C 0.250 177.177 176.870 0.095 0.000 1.119 15 L CA 0.799 55.683 54.840 0.073 0.000 0.871 15 L CB -0.064 42.018 42.059 0.039 0.000 1.036 15 L HN 0.328 nan 8.230 nan 0.000 0.459 16 K N 0.612 121.085 120.400 0.121 0.000 2.208 16 K HA 0.471 4.790 4.320 -0.001 0.000 0.247 16 K C -0.324 176.409 176.600 0.221 0.000 0.953 16 K CA -0.961 55.404 56.287 0.130 0.000 0.837 16 K CB 2.642 35.200 32.500 0.096 0.000 1.131 16 K HN -0.108 nan 8.250 nan 0.000 0.431 17 I N 3.518 124.186 120.570 0.162 0.000 2.821 17 I HA -0.152 4.017 4.170 -0.001 0.000 0.294 17 I C -0.175 176.108 176.117 0.277 0.000 1.210 17 I CA 0.532 61.932 61.300 0.167 0.000 1.430 17 I CB -0.447 37.589 38.000 0.059 0.000 1.356 17 I HN 0.530 nan 8.210 nan 0.000 0.563 18 Y N 4.719 125.120 120.300 0.167 0.000 2.634 18 Y HA 0.661 5.211 4.550 -0.001 0.000 0.340 18 Y C -0.959 175.041 175.900 0.166 0.000 1.058 18 Y CA -1.700 56.491 58.100 0.151 0.000 1.081 18 Y CB 0.846 39.361 38.460 0.091 0.000 1.295 18 Y HN 0.255 nan 8.280 nan 0.000 0.487 19 K N 2.251 122.749 120.400 0.162 0.000 2.183 19 K HA 0.203 4.522 4.320 -0.001 0.000 0.274 19 K C -0.778 175.868 176.600 0.077 0.000 1.009 19 K CA -0.795 55.472 56.287 -0.033 0.000 0.888 19 K CB 0.907 33.339 32.500 -0.113 0.000 1.078 19 K HN 0.835 nan 8.250 nan 0.000 0.459 20 D N 0.670 121.056 120.400 -0.023 0.000 2.398 20 D HA -0.086 4.553 4.640 -0.001 0.000 0.264 20 D C 1.184 177.514 176.300 0.049 0.000 1.263 20 D CA -0.170 53.888 54.000 0.097 0.000 1.037 20 D CB -0.049 40.798 40.800 0.078 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -3.241 111.354 114.554 0.068 0.000 2.929 21 T HA -0.139 4.210 4.350 -0.001 0.000 0.271 21 T C 1.074 175.739 174.700 -0.057 0.000 1.085 21 T CA 0.914 63.028 62.100 0.022 0.000 1.125 21 T CB -0.241 68.659 68.868 0.053 0.000 0.874 21 T HN 0.374 nan 8.240 nan 0.000 0.494 22 E N 0.875 121.001 120.200 -0.123 0.000 2.479 22 E HA 0.254 4.604 4.350 -0.001 0.000 0.193 22 E C 1.566 177.811 176.600 -0.591 0.000 1.049 22 E CA 0.539 56.748 56.400 -0.320 0.000 0.870 22 E CB 0.142 29.649 29.700 -0.322 0.000 0.944 22 E HN 0.748 nan 8.360 nan 0.000 0.492 23 G N 1.182 109.741 108.800 -0.402 0.000 2.132 23 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.234 23 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.234 23 G C -0.381 174.265 174.900 -0.422 0.000 0.989 23 G CA -0.133 44.736 45.100 -0.386 0.000 0.676 23 G HN 0.119 nan 8.290 nan 0.000 0.522 24 Y N -0.167 120.017 120.300 -0.193 0.000 2.342 24 Y HA 0.626 5.176 4.550 -0.001 0.000 0.334 24 Y C 0.737 176.485 175.900 -0.252 0.000 1.067 24 Y CA -2.172 55.790 58.100 -0.230 0.000 1.128 24 Y CB 0.530 38.920 38.460 -0.118 0.000 1.200 24 Y HN 0.174 nan 8.280 nan 0.000 0.464 25 Y N 1.595 121.943 120.300 0.080 0.000 2.721 25 Y HA 0.243 4.793 4.550 -0.001 0.000 0.329 25 Y C 0.715 176.532 175.900 -0.138 0.000 1.211 25 Y CA 0.380 58.450 58.100 -0.048 0.000 1.512 25 Y CB 0.104 38.554 38.460 -0.017 0.000 1.249 25 Y HN 0.491 nan 8.280 nan 0.000 0.549 26 T N 4.520 118.979 114.554 -0.158 0.000 2.868 26 T HA 0.687 5.036 4.350 -0.001 0.000 0.306 26 T C -1.234 173.224 174.700 -0.402 0.000 1.224 26 T CA -0.708 61.176 62.100 -0.360 0.000 1.012 26 T CB 2.011 70.497 68.868 -0.636 0.000 1.221 26 T HN 0.519 nan 8.240 nan 0.000 0.499 27 I N -0.161 120.368 120.570 -0.068 0.000 3.102 27 I HA 0.603 4.772 4.170 -0.001 0.000 0.310 27 I C 0.661 176.975 176.117 0.329 0.000 1.246 27 I CA 0.315 61.729 61.300 0.190 0.000 0.979 27 I CB 1.694 39.788 38.000 0.157 0.000 1.267 27 I HN 0.915 nan 8.210 nan 0.000 0.451 28 G N 4.489 113.486 108.800 0.327 0.000 2.561 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.289 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.289 28 G C -0.061 174.958 174.900 0.197 0.000 1.169 28 G CA 0.338 45.564 45.100 0.211 0.000 0.980 28 G HN 0.721 nan 8.290 nan 0.000 0.550 29 I N 2.744 123.384 120.570 0.118 0.000 2.325 29 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 29 I C 1.417 177.672 176.117 0.230 0.000 1.128 29 I CA 0.700 61.977 61.300 -0.040 0.000 1.261 29 I CB 0.128 37.752 38.000 -0.626 0.000 1.529 29 I HN 1.758 nan 8.210 nan 0.000 0.557 30 G N 2.798 111.813 108.800 0.358 0.000 2.249 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G C 0.137 175.241 174.900 0.340 0.000 1.036 30 G CA 0.050 45.406 45.100 0.425 0.000 0.824 30 G HN 0.775 nan 8.290 nan 0.000 0.504 31 H N -0.347 118.842 119.070 0.197 0.000 2.911 31 H HA 0.503 5.059 4.556 -0.001 0.000 0.273 31 H C 0.731 176.060 175.328 0.002 0.000 1.157 31 H CA -0.854 55.245 56.048 0.084 0.000 1.402 31 H CB 0.338 30.166 29.762 0.110 0.000 1.463 31 H HN 0.370 nan 8.280 nan 0.000 0.475 32 L N 5.673 126.660 121.223 -0.393 0.000 2.513 32 L HA 0.033 4.372 4.340 -0.001 0.000 0.272 32 L C -0.098 176.563 176.870 -0.349 0.000 1.187 32 L CA 0.526 55.191 54.840 -0.291 0.000 0.895 32 L CB 0.208 42.122 42.059 -0.241 0.000 1.147 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 3.089 124.243 121.223 -0.116 0.000 2.189 33 L HA 0.231 4.570 4.340 -0.001 0.000 0.199 33 L C 0.888 177.732 176.870 -0.043 0.000 1.074 33 L CA 0.858 55.685 54.840 -0.021 0.000 0.783 33 L CB -0.123 41.974 42.059 0.063 0.000 0.955 33 L HN 0.806 nan 8.230 nan 0.000 0.460 34 T N -2.036 112.498 114.554 -0.034 0.000 2.827 34 T HA 0.200 4.550 4.350 -0.001 0.000 0.328 34 T C -0.467 174.144 174.700 -0.148 0.000 1.598 34 T CA -0.657 61.401 62.100 -0.070 0.000 1.043 34 T CB 1.529 70.397 68.868 0.000 0.000 1.447 34 T HN -0.012 nan 8.240 nan 0.000 0.491 35 K N 0.977 121.196 120.400 -0.301 0.000 2.404 35 K HA 0.206 4.525 4.320 -0.001 0.000 0.194 35 K C 0.818 177.343 176.600 -0.126 0.000 1.023 35 K CA -0.085 55.852 56.287 -0.583 0.000 1.094 35 K CB 0.336 32.321 32.500 -0.858 0.000 0.841 35 K HN 0.433 nan 8.250 nan 0.000 0.523 36 S N 2.377 118.071 115.700 -0.009 0.000 2.549 36 S HA 0.071 4.540 4.470 -0.001 0.000 0.283 36 S C -1.472 173.242 174.600 0.190 0.000 1.320 36 S CA -1.389 56.858 58.200 0.078 0.000 1.058 36 S CB 0.687 63.925 63.200 0.064 0.000 0.882 36 S HN 0.052 nan 8.310 nan 0.000 0.498 37 P HA 0.010 nan 4.420 nan 0.000 0.234 37 P C 0.180 177.669 177.300 0.315 0.000 1.167 37 P CA 0.228 63.448 63.100 0.199 0.000 0.763 37 P CB -0.079 31.689 31.700 0.114 0.000 0.835 38 S N 0.443 116.280 115.700 0.228 0.000 2.448 38 S HA 0.147 4.616 4.470 -0.001 0.000 0.279 38 S C 1.106 175.723 174.600 0.028 0.000 1.195 38 S CA -0.738 57.540 58.200 0.129 0.000 1.051 38 S CB -0.024 63.211 63.200 0.057 0.000 0.948 38 S HN -0.120 nan 8.310 nan 0.000 0.493 39 L N 6.185 127.337 121.223 -0.118 0.000 2.083 39 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 39 L C 1.880 178.569 176.870 -0.302 0.000 1.083 39 L CA 1.850 56.372 54.840 -0.530 0.000 0.752 39 L CB -0.816 41.018 42.059 -0.375 0.000 0.899 39 L HN 0.655 nan 8.230 nan 0.000 0.433 40 N N 0.220 118.836 118.700 -0.139 0.000 2.166 40 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 40 N C 1.853 177.318 175.510 -0.074 0.000 1.019 40 N CA 1.533 54.530 53.050 -0.088 0.000 0.856 40 N CB -0.443 38.017 38.487 -0.046 0.000 0.993 40 N HN 0.534 nan 8.380 nan 0.000 0.426 41 A N 0.909 123.696 122.820 -0.056 0.000 1.902 41 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 41 A C 2.363 179.921 177.584 -0.042 0.000 1.181 41 A CA 1.918 53.938 52.037 -0.029 0.000 0.623 41 A CB -0.768 18.234 19.000 0.004 0.000 0.818 41 A HN 0.320 nan 8.150 nan 0.000 0.443 42 A N -0.189 122.576 122.820 -0.091 0.000 1.898 42 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 42 A C 2.102 179.633 177.584 -0.089 0.000 1.181 42 A CA 1.752 53.731 52.037 -0.097 0.000 0.620 42 A CB -0.434 18.415 19.000 -0.252 0.000 0.819 42 A HN 0.528 nan 8.150 nan 0.000 0.442 43 K N -0.382 119.943 120.400 -0.124 0.000 2.103 43 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 43 K C 2.430 179.006 176.600 -0.040 0.000 1.048 43 K CA 1.370 57.610 56.287 -0.078 0.000 0.930 43 K CB -0.210 32.240 32.500 -0.084 0.000 0.716 43 K HN 0.449 nan 8.250 nan 0.000 0.444 44 S N 0.894 116.572 115.700 -0.037 0.000 2.356 44 S HA -0.148 4.322 4.470 -0.001 0.000 0.223 44 S C 1.801 176.397 174.600 -0.006 0.000 1.032 44 S CA 1.156 59.344 58.200 -0.019 0.000 1.005 44 S CB -0.070 63.120 63.200 -0.018 0.000 0.867 44 S HN 0.199 nan 8.310 nan 0.000 0.449 45 E N 0.892 121.091 120.200 -0.001 0.000 2.085 45 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 45 E C 2.075 178.696 176.600 0.036 0.000 0.994 45 E CA 0.877 57.289 56.400 0.021 0.000 0.801 45 E CB -0.641 29.075 29.700 0.026 0.000 0.743 45 E HN 0.456 nan 8.360 nan 0.000 0.453 46 L N 1.956 123.195 121.223 0.027 0.000 1.994 46 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 46 L C 1.549 178.424 176.870 0.008 0.000 1.071 46 L CA 1.983 56.840 54.840 0.027 0.000 0.745 46 L CB -0.645 41.425 42.059 0.019 0.000 0.892 46 L HN -0.089 nan 8.230 nan 0.000 0.431 47 D N -0.271 120.129 120.400 0.001 0.000 2.123 47 D HA -0.253 4.387 4.640 -0.001 0.000 0.196 47 D C 2.158 178.458 176.300 -0.001 0.000 0.992 47 D CA 1.585 55.584 54.000 -0.002 0.000 0.833 47 D CB -0.139 40.658 40.800 -0.006 0.000 0.954 47 D HN 0.400 nan 8.370 nan 0.000 0.455 48 K N 0.463 120.865 120.400 0.004 0.000 2.057 48 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 48 K C 1.973 178.577 176.600 0.005 0.000 1.049 48 K CA 1.337 57.627 56.287 0.006 0.000 0.931 48 K CB -0.057 32.449 32.500 0.010 0.000 0.714 48 K HN 0.054 nan 8.250 nan 0.000 0.440 49 A N 0.879 123.703 122.820 0.006 0.000 1.930 49 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 49 A C 1.923 179.486 177.584 -0.035 0.000 1.175 49 A CA 1.177 53.203 52.037 -0.017 0.000 0.627 49 A CB -0.280 18.693 19.000 -0.046 0.000 0.815 49 A HN 0.299 nan 8.150 nan 0.000 0.443 50 I N -1.881 118.674 120.570 -0.025 0.000 3.035 50 I HA 0.135 4.305 4.170 -0.001 0.000 0.271 50 I C 1.801 177.912 176.117 -0.011 0.000 1.190 50 I CA 1.399 62.686 61.300 -0.021 0.000 1.472 50 I CB -1.264 36.727 38.000 -0.015 0.000 1.116 50 I HN 0.516 nan 8.210 nan 0.000 0.443 51 G N 2.682 111.478 108.800 -0.007 0.000 2.131 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.223 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.223 51 G C 0.336 175.234 174.900 -0.003 0.000 0.990 51 G CA 0.348 45.446 45.100 -0.004 0.000 0.671 51 G HN 0.583 nan 8.290 nan 0.000 0.521 52 R N -1.645 118.853 120.500 -0.003 0.000 2.752 52 R HA 0.586 4.925 4.340 -0.001 0.000 0.271 52 R C -0.962 175.336 176.300 -0.003 0.000 1.026 52 R CA -1.083 55.016 56.100 -0.002 0.000 0.901 52 R CB 0.383 30.682 30.300 -0.001 0.000 1.243 52 R HN 0.013 nan 8.270 nan 0.000 0.463 53 N N 1.165 119.864 118.700 -0.003 0.000 2.402 53 N HA -0.003 4.736 4.740 -0.001 0.000 0.259 53 N C 0.276 175.785 175.510 -0.003 0.000 1.167 53 N CA 0.447 53.495 53.050 -0.004 0.000 0.949 53 N CB 1.348 39.832 38.487 -0.004 0.000 1.212 53 N HN 0.726 nan 8.380 nan 0.000 0.493 54 T N 0.336 114.888 114.554 -0.003 0.000 3.051 54 T HA -0.031 4.318 4.350 -0.001 0.000 0.255 54 T C 0.917 175.617 174.700 0.000 0.000 1.085 54 T CA 0.063 62.163 62.100 0.001 0.000 1.109 54 T CB -0.071 68.799 68.868 0.003 0.000 0.921 54 T HN 0.542 nan 8.240 nan 0.000 0.488 55 N N 1.255 119.951 118.700 -0.006 0.000 2.721 55 N HA -0.171 4.569 4.740 -0.001 0.000 0.249 55 N C 0.946 176.452 175.510 -0.006 0.000 1.072 55 N CA 1.405 54.450 53.050 -0.008 0.000 0.710 55 N CB -1.632 36.852 38.487 -0.004 0.000 0.993 55 N HN 1.169 nan 8.380 nan 0.000 0.547 56 G N -2.962 105.833 108.800 -0.007 0.000 2.159 56 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.256 56 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.256 56 G C -0.109 174.806 174.900 0.025 0.000 0.977 56 G CA 0.425 45.525 45.100 -0.001 0.000 0.652 56 G HN 0.941 nan 8.290 nan 0.000 0.531 57 V N 1.579 121.507 119.914 0.023 0.000 2.709 57 V HA 0.808 4.928 4.120 -0.001 0.000 0.308 57 V C 0.434 176.545 176.094 0.029 0.000 1.062 57 V CA -0.441 61.878 62.300 0.032 0.000 0.901 57 V CB 1.911 33.749 31.823 0.026 0.000 1.003 57 V HN 0.767 nan 8.190 nan 0.000 0.425 58 I N 0.662 121.254 120.570 0.036 0.000 3.145 58 I HA 0.895 5.065 4.170 -0.001 0.000 0.313 58 I C 0.227 176.361 176.117 0.029 0.000 1.122 58 I CA -0.645 60.673 61.300 0.030 0.000 0.987 58 I CB 2.555 40.574 38.000 0.032 0.000 1.236 58 I HN 0.659 nan 8.210 nan 0.000 0.453 59 T N -1.123 113.445 114.554 0.023 0.000 2.881 59 T HA 0.302 4.652 4.350 -0.001 0.000 0.278 59 T C 0.770 175.485 174.700 0.025 0.000 0.982 59 T CA -0.491 61.621 62.100 0.020 0.000 0.989 59 T CB 1.753 70.629 68.868 0.015 0.000 1.058 59 T HN 0.892 nan 8.240 nan 0.000 0.529 60 K N 0.119 120.531 120.400 0.021 0.000 2.063 60 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 60 K C 1.470 178.089 176.600 0.032 0.000 1.048 60 K CA 1.898 58.199 56.287 0.023 0.000 0.928 60 K CB -0.353 32.155 32.500 0.013 0.000 0.713 60 K HN 0.611 nan 8.250 nan 0.000 0.442 61 D N 0.742 121.157 120.400 0.025 0.000 2.123 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 61 D C 1.735 178.057 176.300 0.037 0.000 0.992 61 D CA 1.302 55.318 54.000 0.028 0.000 0.833 61 D CB -0.113 40.696 40.800 0.016 0.000 0.954 61 D HN 0.375 nan 8.370 nan 0.000 0.455 62 E N 0.471 120.689 120.200 0.030 0.000 2.077 62 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 62 E C 2.124 178.748 176.600 0.041 0.000 0.989 62 E CA 1.004 57.420 56.400 0.026 0.000 0.800 62 E CB -0.087 29.623 29.700 0.015 0.000 0.746 62 E HN 0.209 nan 8.360 nan 0.000 0.452 63 A N 1.516 124.369 122.820 0.055 0.000 1.883 63 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 63 A C 1.936 179.607 177.584 0.146 0.000 1.186 63 A CA 1.731 53.818 52.037 0.084 0.000 0.624 63 A CB -0.482 18.560 19.000 0.069 0.000 0.822 63 A HN 0.184 nan 8.150 nan 0.000 0.444 64 E N -0.671 119.615 120.200 0.142 0.000 2.150 64 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 64 E C 2.077 178.810 176.600 0.223 0.000 0.985 64 E CA 1.143 57.680 56.400 0.229 0.000 0.814 64 E CB -0.095 29.696 29.700 0.152 0.000 0.752 64 E HN 0.655 nan 8.360 nan 0.000 0.466 65 K N 1.073 121.549 120.400 0.127 0.000 2.002 65 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 65 K C 2.139 178.804 176.600 0.108 0.000 1.048 65 K CA 0.977 57.318 56.287 0.090 0.000 0.930 65 K CB -0.063 32.462 32.500 0.043 0.000 0.714 65 K HN 0.080 nan 8.250 nan 0.000 0.438 66 L N 0.283 121.559 121.223 0.088 0.000 2.042 66 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 66 L C 2.508 179.528 176.870 0.250 0.000 1.076 66 L CA 1.125 55.994 54.840 0.048 0.000 0.749 66 L CB -0.568 41.411 42.059 -0.133 0.000 0.893 66 L HN 0.228 nan 8.230 nan 0.000 0.432 67 F N 1.511 121.561 119.950 0.168 0.000 2.095 67 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 67 F C 2.484 178.473 175.800 0.314 0.000 1.104 67 F CA 1.512 59.680 58.000 0.279 0.000 1.232 67 F CB -0.611 38.541 39.000 0.252 0.000 0.987 67 F HN 0.109 nan 8.300 nan 0.000 0.475 68 N N 0.552 119.380 118.700 0.213 0.000 2.061 68 N HA -0.222 4.517 4.740 -0.001 0.000 0.193 68 N C 1.879 177.458 175.510 0.115 0.000 1.030 68 N CA 1.831 54.986 53.050 0.176 0.000 0.856 68 N CB -0.596 37.962 38.487 0.119 0.000 1.023 68 N HN 0.537 nan 8.380 nan 0.000 0.424 69 Q N 0.243 120.110 119.800 0.112 0.000 2.084 69 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 69 Q C 1.186 177.239 176.000 0.089 0.000 0.978 69 Q CA 1.083 56.936 55.803 0.084 0.000 0.844 69 Q CB -0.025 28.755 28.738 0.070 0.000 0.898 69 Q HN 0.337 nan 8.270 nan 0.000 0.426 70 D N -0.025 120.467 120.400 0.152 0.000 2.117 70 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 70 D C 2.003 178.385 176.300 0.137 0.000 0.987 70 D CA 0.888 54.979 54.000 0.152 0.000 0.829 70 D CB -0.164 40.803 40.800 0.277 0.000 0.961 70 D HN 0.033 nan 8.370 nan 0.000 0.460 71 V N 1.205 121.169 119.914 0.083 0.000 2.295 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 71 V C 2.192 178.245 176.094 -0.068 0.000 1.049 71 V CA 1.789 64.029 62.300 -0.099 0.000 1.024 71 V CB -0.457 30.970 31.823 -0.660 0.000 0.648 71 V HN 0.108 nan 8.190 nan 0.000 0.447 72 D N 0.449 120.834 120.400 -0.026 0.000 2.106 72 D HA -0.193 4.447 4.640 -0.001 0.000 0.191 72 D C 2.162 178.453 176.300 -0.014 0.000 0.997 72 D CA 1.946 55.946 54.000 -0.001 0.000 0.834 72 D CB -0.205 40.613 40.800 0.031 0.000 0.956 72 D HN 0.369 nan 8.370 nan 0.000 0.448 73 A N 0.560 123.378 122.820 -0.004 0.000 1.933 73 A HA 0.000 4.320 4.320 -0.001 0.000 0.218 73 A C 2.396 179.957 177.584 -0.038 0.000 1.175 73 A CA 2.527 54.552 52.037 -0.018 0.000 0.628 73 A CB -0.952 18.041 19.000 -0.012 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.366 122.438 122.820 -0.027 0.000 1.858 74 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 74 A C 2.239 179.777 177.584 -0.076 0.000 1.190 74 A CA 2.028 54.048 52.037 -0.029 0.000 0.617 74 A CB -1.086 17.945 19.000 0.052 0.000 0.827 74 A HN 0.499 nan 8.150 nan 0.000 0.443 75 V N 0.002 119.860 119.914 -0.093 0.000 2.295 75 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 75 V C 2.687 178.664 176.094 -0.195 0.000 1.049 75 V CA 1.964 64.155 62.300 -0.183 0.000 1.024 75 V CB -0.943 30.800 31.823 -0.133 0.000 0.648 75 V HN 0.401 nan 8.190 nan 0.000 0.447 76 R N 0.894 121.328 120.500 -0.111 0.000 2.091 76 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 76 R C 2.497 178.742 176.300 -0.092 0.000 1.136 76 R CA 1.595 57.642 56.100 -0.088 0.000 0.959 76 R CB -1.534 28.737 30.300 -0.049 0.000 0.856 76 R HN 0.578 nan 8.270 nan 0.000 0.437 77 G N 0.991 109.740 108.800 -0.086 0.000 2.440 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 77 G C 1.661 176.505 174.900 -0.093 0.000 1.154 77 G CA 0.762 45.817 45.100 -0.075 0.000 0.767 77 G HN 0.275 nan 8.290 nan 0.000 0.552 78 I N 0.412 120.895 120.570 -0.145 0.000 2.163 78 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 78 I C 2.669 178.690 176.117 -0.160 0.000 1.085 78 I CA 0.879 62.072 61.300 -0.178 0.000 1.347 78 I CB -0.213 37.580 38.000 -0.344 0.000 1.044 78 I HN 0.123 nan 8.210 nan 0.000 0.408 79 L N -0.075 121.034 121.223 -0.191 0.000 2.201 79 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 79 L C 2.586 179.422 176.870 -0.057 0.000 1.105 79 L CA 0.971 55.742 54.840 -0.115 0.000 0.775 79 L CB -0.515 41.479 42.059 -0.108 0.000 0.913 79 L HN 0.203 nan 8.230 nan 0.000 0.440 80 R N 0.049 120.514 120.500 -0.058 0.000 2.236 80 R HA -0.020 4.319 4.340 -0.001 0.000 0.208 80 R C 0.798 177.081 176.300 -0.027 0.000 1.036 80 R CA 0.052 56.130 56.100 -0.036 0.000 1.001 80 R CB 0.153 30.432 30.300 -0.036 0.000 0.896 80 R HN 0.198 nan 8.270 nan 0.000 0.464 81 N N 0.234 118.915 118.700 -0.031 0.000 2.414 81 N HA 0.058 4.798 4.740 -0.001 0.000 0.256 81 N C 0.250 175.757 175.510 -0.005 0.000 1.029 81 N CA 0.154 53.193 53.050 -0.018 0.000 0.948 81 N CB 1.766 40.241 38.487 -0.020 0.000 1.102 81 N HN 0.124 nan 8.380 nan 0.000 0.496 82 A N 4.704 127.524 122.820 -0.000 0.000 1.972 82 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 82 A C 1.935 179.527 177.584 0.013 0.000 1.169 82 A CA 1.346 53.387 52.037 0.006 0.000 0.635 82 A CB -0.045 18.958 19.000 0.004 0.000 0.810 82 A HN 0.758 nan 8.150 nan 0.000 0.446 83 K N -0.677 119.731 120.400 0.013 0.000 2.137 83 K HA 0.186 4.506 4.320 -0.001 0.000 0.202 83 K C 1.745 178.363 176.600 0.029 0.000 1.052 83 K CA 0.826 57.124 56.287 0.018 0.000 0.961 83 K CB -0.176 32.333 32.500 0.016 0.000 0.741 83 K HN 0.432 nan 8.250 nan 0.000 0.452 84 L N 1.022 122.262 121.223 0.028 0.000 2.131 84 L HA -0.064 4.276 4.340 -0.001 0.000 0.206 84 L C 2.540 179.456 176.870 0.076 0.000 1.087 84 L CA 0.865 55.731 54.840 0.045 0.000 0.767 84 L CB -0.342 41.730 42.059 0.021 0.000 0.917 84 L HN 0.145 nan 8.230 nan 0.000 0.441 85 K N 0.770 121.201 120.400 0.052 0.000 2.044 85 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 85 K C -0.481 176.194 176.600 0.125 0.000 1.049 85 K CA 1.777 58.110 56.287 0.078 0.000 0.927 85 K CB -0.762 31.761 32.500 0.039 0.000 0.713 85 K HN 0.172 nan 8.250 nan 0.000 0.443 86 P HA -0.114 nan 4.420 nan 0.000 0.217 86 P C 1.385 178.737 177.300 0.087 0.000 1.150 86 P CA 0.942 64.087 63.100 0.075 0.000 0.832 86 P CB 0.070 31.797 31.700 0.045 0.000 0.787 87 V N -1.261 118.711 119.914 0.096 0.000 2.307 87 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 87 V C 2.344 178.523 176.094 0.142 0.000 1.045 87 V CA 1.686 64.045 62.300 0.098 0.000 1.024 87 V CB -1.491 30.381 31.823 0.082 0.000 0.651 87 V HN 0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.586 121.919 120.300 0.055 0.000 2.128 88 Y HA -0.282 4.266 4.550 -0.003 0.000 0.284 88 Y C 2.399 178.335 175.900 0.061 0.000 1.154 88 Y CA 2.200 60.338 58.100 0.064 0.000 1.149 88 Y CB -0.355 38.132 38.460 0.046 0.000 0.976 88 Y HN 0.293 nan 8.280 nan 0.000 0.505 89 D N -0.801 119.703 120.400 0.173 0.000 2.218 89 D HA -0.161 4.479 4.640 -0.001 0.000 0.204 89 D C 2.387 178.696 176.300 0.015 0.000 0.976 89 D CA 1.515 55.565 54.000 0.082 0.000 0.853 89 D CB -0.443 40.426 40.800 0.115 0.000 0.939 89 D HN 0.496 nan 8.370 nan 0.000 0.481 90 S N -0.542 115.177 115.700 0.032 0.000 2.481 90 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 90 S C 1.030 175.659 174.600 0.048 0.000 0.996 90 S CA 0.001 58.224 58.200 0.038 0.000 0.942 90 S CB -0.211 63.018 63.200 0.047 0.000 0.768 90 S HN 0.108 nan 8.310 nan 0.000 0.520 91 L N 3.047 124.269 121.223 -0.001 0.000 2.399 91 L HA 0.356 4.695 4.340 -0.001 0.000 0.266 91 L C 0.598 177.422 176.870 -0.078 0.000 1.114 91 L CA -0.904 53.938 54.840 0.004 0.000 0.804 91 L CB 0.492 42.525 42.059 -0.044 0.000 1.146 91 L HN 0.382 nan 8.230 nan 0.000 0.451 92 D N 1.310 121.672 120.400 -0.063 0.000 2.371 92 D HA 0.065 4.705 4.640 -0.001 0.000 0.242 92 D C 0.754 176.955 176.300 -0.165 0.000 1.218 92 D CA -0.137 53.802 54.000 -0.102 0.000 0.945 92 D CB 1.439 42.175 40.800 -0.106 0.000 1.137 92 D HN 0.577 nan 8.370 nan 0.000 0.464 93 A N 0.878 123.620 122.820 -0.130 0.000 1.933 93 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 93 A C 2.348 179.839 177.584 -0.155 0.000 1.175 93 A CA 1.317 53.288 52.037 -0.110 0.000 0.628 93 A CB -0.781 18.204 19.000 -0.025 0.000 0.814 93 A HN 0.447 nan 8.150 nan 0.000 0.444 94 V N -0.053 119.701 119.914 -0.266 0.000 2.307 94 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 94 V C 2.579 178.325 176.094 -0.579 0.000 1.045 94 V CA 2.170 64.137 62.300 -0.554 0.000 1.024 94 V CB -0.799 30.555 31.823 -0.782 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.344 119.882 120.500 -0.458 0.000 2.148 95 R HA -0.065 4.275 4.340 -0.001 0.000 0.227 95 R C 2.509 178.633 176.300 -0.293 0.000 1.103 95 R CA 0.968 56.812 56.100 -0.428 0.000 0.983 95 R CB -0.309 29.856 30.300 -0.225 0.000 0.874 95 R HN 0.467 nan 8.270 nan 0.000 0.451 96 R N 0.436 120.787 120.500 -0.248 0.000 2.105 96 R HA -0.110 4.229 4.340 -0.001 0.000 0.239 96 R C 2.318 178.594 176.300 -0.040 0.000 1.135 96 R CA 1.476 57.443 56.100 -0.223 0.000 0.967 96 R CB -0.329 29.719 30.300 -0.421 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.442 97 A N 1.060 123.814 122.820 -0.110 0.000 1.902 97 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 97 A C 2.354 179.852 177.584 -0.143 0.000 1.181 97 A CA 1.687 53.696 52.037 -0.046 0.000 0.623 97 A CB -0.644 18.419 19.000 0.105 0.000 0.818 97 A HN 0.410 nan 8.150 nan 0.000 0.443 98 A N -0.115 122.470 122.820 -0.391 0.000 1.933 98 A HA 0.136 4.455 4.320 -0.001 0.000 0.218 98 A C 2.501 179.903 177.584 -0.304 0.000 1.175 98 A CA 2.136 53.817 52.037 -0.593 0.000 0.628 98 A CB -1.012 17.103 19.000 -1.476 0.000 0.814 98 A HN 1.067 nan 8.150 nan 0.000 0.444 99 A N 0.035 122.824 122.820 -0.051 0.000 1.883 99 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 99 A C 2.112 179.781 177.584 0.142 0.000 1.186 99 A CA 1.631 53.835 52.037 0.279 0.000 0.624 99 A CB -0.646 18.593 19.000 0.399 0.000 0.822 99 A HN 0.505 nan 8.150 nan 0.000 0.444 100 I N -0.080 120.560 120.570 0.116 0.000 2.226 100 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 100 I C 1.591 177.751 176.117 0.072 0.000 1.100 100 I CA 0.483 61.828 61.300 0.075 0.000 1.374 100 I CB -0.564 37.461 38.000 0.041 0.000 1.057 100 I HN 0.391 nan 8.210 nan 0.000 0.413 104 F N 2.252 122.187 119.950 -0.025 0.000 2.095 104 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 104 F C 1.543 177.362 175.800 0.032 0.000 1.104 104 F CA 2.575 60.583 58.000 0.014 0.000 1.232 104 F CB 0.119 39.146 39.000 0.044 0.000 0.987 104 F HN 0.279 nan 8.300 nan 0.000 0.475 108 E N -0.538 119.645 120.200 -0.027 0.000 2.204 108 E HA -0.102 4.247 4.350 -0.001 0.000 0.195 108 E C 2.354 178.959 176.600 0.008 0.000 0.990 108 E CA 1.730 58.122 56.400 -0.013 0.000 0.821 108 E CB 0.046 29.734 29.700 -0.019 0.000 0.750 108 E HN 0.459 nan 8.360 nan 0.000 0.477 109 T N -0.124 114.433 114.554 0.005 0.000 2.821 109 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 109 T C 1.904 176.631 174.700 0.045 0.000 1.046 109 T CA 1.127 63.238 62.100 0.018 0.000 1.139 109 T CB -0.388 68.484 68.868 0.006 0.000 0.871 109 T HN 0.366 nan 8.240 nan 0.000 0.454 110 G N 0.900 109.733 108.800 0.054 0.000 2.422 110 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.218 110 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.218 110 G C 1.613 176.627 174.900 0.189 0.000 1.140 110 G CA 0.572 45.736 45.100 0.107 0.000 0.775 110 G HN 0.446 nan 8.290 nan 0.000 0.545 111 V N 1.384 121.368 119.914 0.117 0.000 2.809 111 V HA -0.021 4.099 4.120 -0.001 0.000 0.256 111 V C 3.212 179.428 176.094 0.204 0.000 1.080 111 V CA 1.380 63.774 62.300 0.156 0.000 1.102 111 V CB -0.472 31.357 31.823 0.010 0.000 0.705 111 V HN 0.454 nan 8.190 nan 0.000 0.475 112 A N 0.990 123.878 122.820 0.114 0.000 1.948 112 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 112 A C 2.311 179.928 177.584 0.055 0.000 1.177 112 A CA 2.025 54.104 52.037 0.069 0.000 0.636 112 A CB -1.016 18.006 19.000 0.036 0.000 0.815 112 A HN 0.560 nan 8.150 nan 0.000 0.449 113 G N -2.596 106.227 108.800 0.038 0.000 2.744 113 G HA2 0.097 4.057 3.960 -0.001 0.000 0.211 113 G HA3 0.097 4.057 3.960 -0.001 0.000 0.211 113 G C 0.757 175.511 174.900 -0.244 0.000 1.143 113 G CA 0.349 45.379 45.100 -0.116 0.000 0.788 113 G HN 0.450 nan 8.290 nan 0.000 0.534 114 F N 0.949 120.889 119.950 -0.017 0.000 2.645 114 F HA 0.186 4.712 4.527 -0.002 0.000 0.300 114 F C 2.308 178.088 175.800 -0.032 0.000 1.115 114 F CA -0.028 57.957 58.000 -0.026 0.000 1.355 114 F CB 0.059 39.024 39.000 -0.059 0.000 1.026 114 F HN -0.045 nan 8.300 nan 0.000 0.536 115 T N -0.027 114.573 114.554 0.077 0.000 2.649 115 T HA -0.269 4.081 4.350 -0.001 0.000 0.268 115 T C 1.901 176.617 174.700 0.028 0.000 1.036 115 T CA 1.947 64.071 62.100 0.041 0.000 1.157 115 T CB -0.193 68.682 68.868 0.012 0.000 0.861 115 T HN 0.274 nan 8.240 nan 0.000 0.445 116 N N 0.812 119.521 118.700 0.014 0.000 2.188 116 N HA -0.006 4.733 4.740 -0.001 0.000 0.184 116 N C 2.205 177.725 175.510 0.017 0.000 1.018 116 N CA 0.991 54.044 53.050 0.005 0.000 0.858 116 N CB -0.528 37.953 38.487 -0.010 0.000 0.989 116 N HN 0.311 nan 8.380 nan 0.000 0.426 117 S N 1.386 117.122 115.700 0.060 0.000 2.368 117 S HA 0.020 4.489 4.470 -0.001 0.000 0.225 117 S C 2.155 176.746 174.600 -0.014 0.000 1.030 117 S CA 0.629 58.863 58.200 0.057 0.000 0.999 117 S CB -0.290 63.015 63.200 0.174 0.000 0.844 117 S HN 0.237 nan 8.310 nan 0.000 0.459 118 L N 0.862 122.087 121.223 0.005 0.000 2.042 118 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 118 L C 1.841 178.695 176.870 -0.028 0.000 1.076 118 L CA 0.908 55.733 54.840 -0.024 0.000 0.749 118 L CB -0.397 41.670 42.059 0.013 0.000 0.893 118 L HN 0.219 nan 8.230 nan 0.000 0.432 122 Q N 0.995 120.754 119.800 -0.068 0.000 2.170 122 Q HA -0.190 4.149 4.340 -0.001 0.000 0.203 122 Q C 1.656 177.574 176.000 -0.137 0.000 0.976 122 Q CA 1.875 57.642 55.803 -0.059 0.000 0.858 122 Q CB 0.168 28.889 28.738 -0.027 0.000 0.907 122 Q HN 0.475 nan 8.270 nan 0.000 0.433 123 Q N -0.046 119.639 119.800 -0.193 0.000 2.472 123 Q HA -0.039 4.300 4.340 -0.001 0.000 0.208 123 Q C -0.273 175.483 176.000 -0.406 0.000 0.958 123 Q CA 0.478 56.143 55.803 -0.231 0.000 0.932 123 Q CB 0.311 28.938 28.738 -0.186 0.000 1.007 123 Q HN 0.227 nan 8.270 nan 0.000 0.508 124 K N 0.307 120.288 120.400 -0.699 0.000 3.069 124 K HA -0.201 4.119 4.320 -0.001 0.000 0.267 124 K C -0.726 175.060 176.600 -1.357 0.000 1.082 124 K CA 0.501 55.876 56.287 -1.521 0.000 0.782 124 K CB -1.239 30.710 32.500 -0.919 0.000 1.230 124 K HN 0.275 nan 8.250 nan 0.000 0.488 125 R N 0.368 120.407 120.500 -0.769 0.000 3.266 125 R HA 0.058 4.397 4.340 -0.001 0.000 0.224 125 R C 0.685 176.849 176.300 -0.226 0.000 1.525 125 R CA -0.163 55.691 56.100 -0.411 0.000 1.364 125 R CB -0.208 29.961 30.300 -0.218 0.000 1.276 125 R HN 0.311 nan 8.270 nan 0.000 0.660 126 W N 0.676 121.979 121.300 0.006 0.000 2.355 126 W HA -0.159 4.501 4.660 0.000 0.000 0.309 126 W C 1.320 177.855 176.519 0.026 0.000 1.206 126 W CA 0.297 57.655 57.345 0.021 0.000 1.284 126 W CB 0.033 29.512 29.460 0.032 0.000 1.145 126 W HN 0.373 nan 8.180 nan 0.000 0.502 127 D N 0.216 120.756 120.400 0.233 0.000 2.117 127 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 127 D C 1.797 178.152 176.300 0.093 0.000 0.982 127 D CA 1.438 55.524 54.000 0.142 0.000 0.828 127 D CB -0.425 40.434 40.800 0.098 0.000 0.967 127 D HN 0.232 nan 8.370 nan 0.000 0.464 128 E N 0.380 120.614 120.200 0.056 0.000 2.051 128 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 128 E C 2.111 178.735 176.600 0.040 0.000 0.991 128 E CA 1.015 57.430 56.400 0.026 0.000 0.799 128 E CB -0.096 29.598 29.700 -0.010 0.000 0.748 128 E HN 0.208 nan 8.360 nan 0.000 0.449 129 A N 1.569 124.423 122.820 0.057 0.000 1.892 129 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 129 A C 2.414 180.058 177.584 0.100 0.000 1.188 129 A CA 1.998 54.074 52.037 0.065 0.000 0.631 129 A CB -0.861 18.194 19.000 0.092 0.000 0.822 129 A HN 0.317 nan 8.150 nan 0.000 0.447 130 A N -0.707 122.197 122.820 0.141 0.000 1.883 130 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 130 A C 2.263 179.902 177.584 0.092 0.000 1.186 130 A CA 1.931 54.059 52.037 0.150 0.000 0.624 130 A CB -1.065 18.028 19.000 0.155 0.000 0.822 130 A HN 0.440 nan 8.150 nan 0.000 0.444 131 V N 1.133 121.080 119.914 0.054 0.000 2.287 131 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 131 V C 2.515 178.613 176.094 0.006 0.000 1.053 131 V CA 2.226 64.530 62.300 0.006 0.000 1.027 131 V CB -0.930 30.895 31.823 0.004 0.000 0.646 131 V HN 0.753 nan 8.190 nan 0.000 0.447 132 N N 0.044 118.768 118.700 0.041 0.000 2.188 132 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 132 N C 1.910 177.498 175.510 0.131 0.000 1.018 132 N CA 1.303 54.386 53.050 0.055 0.000 0.858 132 N CB -0.056 38.461 38.487 0.049 0.000 0.989 132 N HN 0.427 nan 8.380 nan 0.000 0.426 133 L N 0.846 122.191 121.223 0.204 0.000 2.079 133 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 133 L C 2.452 179.577 176.870 0.425 0.000 1.081 133 L CA 1.287 56.379 54.840 0.419 0.000 0.752 133 L CB -0.355 41.957 42.059 0.420 0.000 0.896 133 L HN 0.181 nan 8.230 nan 0.000 0.433 134 A N -0.621 122.256 122.820 0.095 0.000 2.167 134 A HA -0.082 4.238 4.320 -0.001 0.000 0.214 134 A C 1.283 178.737 177.584 -0.216 0.000 1.151 134 A CA 0.595 52.449 52.037 -0.305 0.000 0.735 134 A CB -0.240 18.300 19.000 -0.767 0.000 0.802 134 A HN 0.256 nan 8.150 nan 0.000 0.467 135 K N 1.858 122.240 120.400 -0.029 0.000 2.502 135 K HA 0.236 4.555 4.320 -0.001 0.000 0.244 135 K C -0.611 176.022 176.600 0.054 0.000 1.249 135 K CA 0.229 56.511 56.287 -0.008 0.000 1.193 135 K CB -0.180 32.308 32.500 -0.020 0.000 1.674 135 K HN 0.491 nan 8.250 nan 0.000 0.302 136 S N -1.186 114.601 115.700 0.146 0.000 2.547 136 S HA 0.266 4.736 4.470 -0.001 0.000 0.270 136 S C 0.522 175.275 174.600 0.255 0.000 1.150 136 S CA -1.179 57.139 58.200 0.197 0.000 0.850 136 S CB 1.969 65.436 63.200 0.445 0.000 1.118 136 S HN 0.483 nan 8.310 nan 0.000 0.461 137 R N 0.116 120.740 120.500 0.207 0.000 2.103 137 R HA -0.152 4.188 4.340 -0.001 0.000 0.242 137 R C 1.864 178.345 176.300 0.302 0.000 1.142 137 R CA 2.284 58.508 56.100 0.207 0.000 0.960 137 R CB -0.521 29.875 30.300 0.161 0.000 0.858 137 R HN 0.799 nan 8.270 nan 0.000 0.439 138 W N 0.705 122.147 121.300 0.236 0.000 2.301 138 W HA -0.337 4.323 4.660 0.000 0.000 0.325 138 W C 1.935 178.588 176.519 0.224 0.000 1.250 138 W CA 2.081 59.581 57.345 0.259 0.000 1.261 138 W CB -1.136 28.565 29.460 0.401 0.000 1.157 138 W HN 0.237 nan 8.180 nan 0.000 0.473 139 Y N 1.582 121.838 120.300 -0.072 0.000 2.145 139 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 139 Y C 2.218 178.008 175.900 -0.183 0.000 1.145 139 Y CA 2.798 60.688 58.100 -0.350 0.000 1.148 139 Y CB -0.985 37.385 38.460 -0.149 0.000 0.981 139 Y HN 0.045 nan 8.280 nan 0.000 0.507 140 N N -0.574 118.179 118.700 0.088 0.000 2.244 140 N HA -0.170 4.569 4.740 -0.001 0.000 0.183 140 N C 1.643 177.109 175.510 -0.073 0.000 1.016 140 N CA 1.401 54.463 53.050 0.019 0.000 0.866 140 N CB -0.072 38.479 38.487 0.108 0.000 0.980 140 N HN 0.383 nan 8.380 nan 0.000 0.430 141 Q N -0.563 119.214 119.800 -0.039 0.000 2.163 141 Q HA 0.060 4.400 4.340 -0.001 0.000 0.198 141 Q C 0.499 176.446 176.000 -0.087 0.000 0.954 141 Q CA 1.057 56.842 55.803 -0.031 0.000 0.851 141 Q CB -0.012 28.753 28.738 0.044 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -1.669 112.783 114.554 -0.169 0.000 3.466 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 142 T C -2.248 172.203 174.700 -0.415 0.000 1.640 142 T CA -1.541 60.434 62.100 -0.209 0.000 1.631 142 T CB 1.259 70.078 68.868 -0.081 0.000 0.928 142 T HN -0.091 nan 8.240 nan 0.000 0.688 143 P HA -0.083 nan 4.420 nan 0.000 0.216 143 P C 1.122 178.120 177.300 -0.502 0.000 1.153 143 P CA 1.061 63.705 63.100 -0.759 0.000 0.848 143 P CB 0.225 31.520 31.700 -0.677 0.000 0.787 144 N N -0.130 118.388 118.700 -0.303 0.000 2.084 144 N HA -0.139 4.600 4.740 -0.001 0.000 0.190 144 N C 2.017 177.420 175.510 -0.178 0.000 1.030 144 N CA 0.989 53.917 53.050 -0.203 0.000 0.849 144 N CB -0.874 37.529 38.487 -0.141 0.000 1.012 144 N HN 0.143 nan 8.380 nan 0.000 0.423 145 R N 0.607 121.016 120.500 -0.152 0.000 2.075 145 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 145 R C 1.913 178.173 176.300 -0.066 0.000 1.126 145 R CA 1.272 57.341 56.100 -0.052 0.000 0.963 145 R CB -0.235 30.095 30.300 0.050 0.000 0.858 145 R HN 0.195 nan 8.270 nan 0.000 0.435 146 A N 1.444 124.055 122.820 -0.348 0.000 1.908 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 146 A C 2.013 179.485 177.584 -0.187 0.000 1.181 146 A CA 1.643 53.280 52.037 -0.666 0.000 0.627 146 A CB -0.351 17.834 19.000 -1.359 0.000 0.818 146 A HN 0.339 nan 8.150 nan 0.000 0.445 147 K N -0.678 119.636 120.400 -0.142 0.000 2.063 147 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 147 K C 2.339 178.945 176.600 0.011 0.000 1.048 147 K CA 1.527 57.817 56.287 0.005 0.000 0.928 147 K CB -0.197 32.285 32.500 -0.030 0.000 0.713 147 K HN 0.409 nan 8.250 nan 0.000 0.442 148 R N 0.372 120.841 120.500 -0.051 0.000 2.073 148 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 148 R C 2.337 178.711 176.300 0.123 0.000 1.134 148 R CA 1.301 57.338 56.100 -0.106 0.000 0.952 148 R CB -0.424 29.634 30.300 -0.402 0.000 0.850 148 R HN 0.018 nan 8.270 nan 0.000 0.433 149 V N 1.374 121.435 119.914 0.246 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.267 178.540 176.094 0.297 0.000 1.047 149 V CA 1.625 64.112 62.300 0.313 0.000 1.035 149 V CB -0.361 31.770 31.823 0.513 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N -0.077 120.718 120.570 0.375 0.000 2.226 150 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 150 I C 2.554 178.814 176.117 0.238 0.000 1.100 150 I CA 1.807 63.338 61.300 0.386 0.000 1.374 150 I CB -0.628 37.562 38.000 0.317 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N 0.148 114.785 114.554 0.138 0.000 2.759 151 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 151 T C 1.880 176.585 174.700 0.008 0.000 1.042 151 T CA 2.043 64.183 62.100 0.067 0.000 1.140 151 T CB -0.328 68.561 68.868 0.035 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.619 116.165 114.554 -0.014 0.000 2.708 152 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 152 T C 1.567 176.093 174.700 -0.289 0.000 1.037 152 T CA 1.021 63.002 62.100 -0.198 0.000 1.146 152 T CB -0.496 68.225 68.868 -0.245 0.000 0.865 152 T HN 0.261 nan 8.240 nan 0.000 0.435 153 F N 1.295 121.174 119.950 -0.118 0.000 2.171 153 F HA 0.079 4.605 4.527 -0.000 0.000 0.300 153 F C 2.564 178.222 175.800 -0.237 0.000 1.090 153 F CA 0.590 58.491 58.000 -0.165 0.000 1.293 153 F CB -0.403 38.609 39.000 0.020 0.000 1.013 153 F HN -0.006 nan 8.300 nan 0.000 0.486 154 R N -0.104 120.450 120.500 0.091 0.000 2.075 154 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 154 R C 2.043 178.260 176.300 -0.139 0.000 1.126 154 R CA 1.997 58.136 56.100 0.065 0.000 0.963 154 R CB -0.299 30.066 30.300 0.108 0.000 0.858 154 R HN 0.405 nan 8.270 nan 0.000 0.435 155 T N -4.644 109.791 114.554 -0.199 0.000 3.023 155 T HA 0.201 4.550 4.350 -0.001 0.000 0.249 155 T C 1.267 175.763 174.700 -0.340 0.000 1.050 155 T CA 0.489 62.461 62.100 -0.215 0.000 1.088 155 T CB 0.616 69.412 68.868 -0.120 0.000 0.946 155 T HN 0.352 nan 8.240 nan 0.000 0.480 156 G N 2.038 110.569 108.800 -0.449 0.000 2.198 156 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 156 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 156 G C 0.211 174.855 174.900 -0.427 0.000 1.025 156 G CA 0.812 45.620 45.100 -0.487 0.000 0.769 156 G HN 1.268 nan 8.290 nan 0.000 0.507 157 T N -4.645 109.680 114.554 -0.382 0.000 2.907 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.290 157 T C 0.394 174.891 174.700 -0.339 0.000 1.066 157 T CA -0.601 61.313 62.100 -0.310 0.000 1.012 157 T CB 1.380 70.181 68.868 -0.111 0.000 1.184 157 T HN 0.297 nan 8.240 nan 0.000 0.522 158 W N 0.297 121.595 121.300 -0.005 0.000 3.400 158 W HA 0.252 4.912 4.660 -0.000 0.000 0.347 158 W C 0.830 177.407 176.519 0.097 0.000 1.218 158 W CA -0.585 56.792 57.345 0.054 0.000 1.837 158 W CB 0.024 29.498 29.460 0.023 0.000 1.067 158 W HN 0.740 nan 8.180 nan 0.000 0.701 159 D N 0.885 121.407 120.400 0.205 0.000 2.158 159 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 159 D C 2.232 178.598 176.300 0.110 0.000 0.995 159 D CA 1.700 55.778 54.000 0.130 0.000 0.846 159 D CB -0.458 40.377 40.800 0.058 0.000 0.941 159 D HN 0.180 nan 8.370 nan 0.000 0.456 160 A N -1.006 121.878 122.820 0.107 0.000 2.168 160 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 160 A C 1.199 178.663 177.584 -0.200 0.000 1.152 160 A CA 0.858 52.859 52.037 -0.060 0.000 0.716 160 A CB -0.379 18.541 19.000 -0.132 0.000 0.794 160 A HN 0.304 nan 8.150 nan 0.000 0.465 161 Y N -1.529 118.841 120.300 0.118 0.000 2.430 161 Y HA 0.282 4.831 4.550 -0.001 0.000 0.254 161 Y C 1.076 177.004 175.900 0.046 0.000 1.088 161 Y CA -0.030 58.123 58.100 0.088 0.000 1.267 161 Y CB 0.405 38.943 38.460 0.129 0.000 1.204 161 Y HN 0.147 nan 8.280 nan 0.000 0.515 162 K N 0.000 120.524 120.400 0.206 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.357 56.287 0.116 0.000 0.838 162 K CB 0.000 32.580 32.500 0.133 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543