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 3ht6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.771 176.300 -0.882 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.913 0.000 0.988 1 M CB 0.000 31.557 32.600 -1.739 0.000 1.302 2 N N -0.150 118.114 118.700 -0.728 0.000 3.106 2 N HA 0.505 5.248 4.740 0.005 0.000 0.253 2 N C 0.005 175.365 175.510 -0.249 0.000 1.506 2 N CA -0.836 52.020 53.050 -0.322 0.000 0.876 2 N CB 0.651 39.096 38.487 -0.070 0.000 1.452 2 N HN 0.429 nan 8.380 nan 0.000 0.542 3 I N -0.263 120.255 120.570 -0.086 0.000 2.264 3 I HA 0.015 4.188 4.170 0.005 0.000 0.248 3 I C 1.068 177.004 176.117 -0.303 0.000 1.111 3 I CA 1.333 62.513 61.300 -0.201 0.000 1.382 3 I CB -0.607 37.222 38.000 -0.284 0.000 1.060 3 I HN 0.600 nan 8.210 nan 0.000 0.418 4 F N 0.922 120.790 119.950 -0.137 0.000 2.113 4 F HA -0.148 4.382 4.527 0.005 0.000 0.297 4 F C 2.509 178.353 175.800 0.075 0.000 1.103 4 F CA 1.754 59.727 58.000 -0.045 0.000 1.248 4 F CB -0.771 38.179 39.000 -0.083 0.000 0.999 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 E N -0.160 120.098 120.200 0.096 0.000 2.106 5 E HA -0.242 4.111 4.350 0.005 0.000 0.192 5 E C 2.201 178.742 176.600 -0.098 0.000 0.984 5 E CA 1.182 57.571 56.400 -0.019 0.000 0.806 5 E CB -0.268 29.349 29.700 -0.137 0.000 0.750 5 E HN 0.434 nan 8.360 nan 0.000 0.458 6 M N 0.666 120.127 119.600 -0.233 0.000 2.077 6 M HA -0.161 4.322 4.480 0.005 0.000 0.261 6 M C 2.120 178.335 176.300 -0.142 0.000 1.070 6 M CA 1.477 56.557 55.300 -0.366 0.000 1.125 6 M CB 0.019 32.337 32.600 -0.470 0.000 1.339 6 M HN 0.120 nan 8.290 nan 0.000 0.409 7 L N -0.161 121.011 121.223 -0.085 0.000 2.201 7 L HA -0.183 4.160 4.340 0.005 0.000 0.212 7 L C 2.604 179.424 176.870 -0.082 0.000 1.105 7 L CA 0.869 55.662 54.840 -0.077 0.000 0.775 7 L CB -0.559 41.402 42.059 -0.164 0.000 0.913 7 L HN 0.333 nan 8.230 nan 0.000 0.440 8 R N 0.945 121.429 120.500 -0.027 0.000 2.081 8 R HA -0.142 4.201 4.340 0.005 0.000 0.235 8 R C 1.999 178.269 176.300 -0.050 0.000 1.131 8 R CA 1.655 57.686 56.100 -0.116 0.000 0.960 8 R CB -0.578 29.711 30.300 -0.019 0.000 0.856 8 R HN 0.259 nan 8.270 nan 0.000 0.436 9 I N 0.549 121.130 120.570 0.019 0.000 2.179 9 I HA -0.260 3.913 4.170 0.005 0.000 0.242 9 I C 1.440 177.604 176.117 0.079 0.000 1.088 9 I CA 1.708 63.051 61.300 0.073 0.000 1.357 9 I CB -0.301 37.812 38.000 0.188 0.000 1.051 9 I HN 0.199 nan 8.210 nan 0.000 0.409 10 D N 0.101 120.567 120.400 0.110 0.000 2.234 10 D HA -0.100 4.543 4.640 0.005 0.000 0.205 10 D C 2.049 178.395 176.300 0.077 0.000 0.962 10 D CA 0.937 55.009 54.000 0.120 0.000 0.855 10 D CB 0.006 40.911 40.800 0.175 0.000 0.951 10 D HN 0.326 nan 8.370 nan 0.000 0.500 11 E N -0.069 120.150 120.200 0.032 0.000 2.389 11 E HA 0.228 4.581 4.350 0.005 0.000 0.199 11 E C 1.319 177.925 176.600 0.009 0.000 0.978 11 E CA 0.412 56.845 56.400 0.056 0.000 0.912 11 E CB 0.860 30.591 29.700 0.052 0.000 0.907 11 E HN 0.169 nan 8.360 nan 0.000 0.494 12 G N 1.623 110.394 108.800 -0.048 0.000 2.750 12 G HA2 -0.221 3.742 3.960 0.005 0.000 0.228 12 G HA3 -0.221 3.742 3.960 0.005 0.000 0.228 12 G C -0.929 173.909 174.900 -0.104 0.000 1.367 12 G CA -0.108 44.944 45.100 -0.081 0.000 0.871 12 G HN 0.182 nan 8.290 nan 0.000 0.560 13 L N -0.079 121.080 121.223 -0.107 0.000 2.482 13 L HA 0.844 5.187 4.340 0.005 0.000 0.269 13 L C -0.169 176.648 176.870 -0.089 0.000 0.967 13 L CA -0.608 54.183 54.840 -0.081 0.000 0.851 13 L CB 1.619 43.636 42.059 -0.069 0.000 1.242 13 L HN 0.813 nan 8.230 nan 0.000 0.404 14 R N 5.274 125.740 120.500 -0.057 0.000 2.575 14 R HA 0.517 4.860 4.340 0.005 0.000 0.293 14 R C 0.003 176.350 176.300 0.079 0.000 0.983 14 R CA -0.729 55.337 56.100 -0.058 0.000 0.887 14 R CB 2.024 32.148 30.300 -0.293 0.000 1.184 14 R HN 0.703 nan 8.270 nan 0.000 0.445 15 L N 1.298 122.556 121.223 0.058 0.000 2.585 15 L HA 0.221 4.564 4.340 0.005 0.000 0.226 15 L C 0.207 177.130 176.870 0.089 0.000 1.113 15 L CA 0.697 55.579 54.840 0.069 0.000 0.876 15 L CB 0.018 42.099 42.059 0.036 0.000 1.072 15 L HN 0.342 nan 8.230 nan 0.000 0.468 16 K N 0.649 121.117 120.400 0.114 0.000 2.203 16 K HA 0.472 4.795 4.320 0.005 0.000 0.251 16 K C -0.302 176.422 176.600 0.206 0.000 0.944 16 K CA -0.900 55.460 56.287 0.121 0.000 0.829 16 K CB 2.602 35.156 32.500 0.091 0.000 1.125 16 K HN -0.104 nan 8.250 nan 0.000 0.430 17 I N 3.586 124.243 120.570 0.146 0.000 2.821 17 I HA -0.149 4.024 4.170 0.005 0.000 0.294 17 I C -0.124 176.149 176.117 0.260 0.000 1.210 17 I CA 0.577 61.965 61.300 0.147 0.000 1.430 17 I CB -0.410 37.610 38.000 0.033 0.000 1.356 17 I HN 0.554 nan 8.210 nan 0.000 0.563 18 Y N 4.444 124.839 120.300 0.158 0.000 2.638 18 Y HA 0.659 5.213 4.550 0.005 0.000 0.339 18 Y C -1.019 174.987 175.900 0.176 0.000 1.084 18 Y CA -1.584 56.606 58.100 0.150 0.000 1.068 18 Y CB 0.958 39.471 38.460 0.088 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.480 19 K N 2.374 122.883 120.400 0.181 0.000 2.183 19 K HA 0.187 4.510 4.320 0.005 0.000 0.274 19 K C -0.796 175.851 176.600 0.080 0.000 1.009 19 K CA -0.821 55.455 56.287 -0.019 0.000 0.888 19 K CB 0.966 33.407 32.500 -0.098 0.000 1.078 19 K HN 0.819 nan 8.250 nan 0.000 0.459 20 D N 0.779 121.158 120.400 -0.034 0.000 2.356 20 D HA -0.092 4.551 4.640 0.005 0.000 0.258 20 D C 1.153 177.468 176.300 0.026 0.000 1.279 20 D CA -0.114 53.934 54.000 0.081 0.000 1.016 20 D CB -0.022 40.810 40.800 0.053 0.000 1.107 20 D HN 0.562 nan 8.370 nan 0.000 0.544 21 T N -3.388 111.190 114.554 0.040 0.000 2.962 21 T HA -0.107 4.246 4.350 0.005 0.000 0.270 21 T C 1.048 175.692 174.700 -0.094 0.000 1.088 21 T CA 0.802 62.899 62.100 -0.004 0.000 1.127 21 T CB -0.207 68.678 68.868 0.028 0.000 0.883 21 T HN 0.378 nan 8.240 nan 0.000 0.493 22 E N 0.798 120.884 120.200 -0.190 0.000 2.474 22 E HA 0.261 4.614 4.350 0.005 0.000 0.195 22 E C 1.555 177.741 176.600 -0.689 0.000 1.039 22 E CA 0.512 56.658 56.400 -0.422 0.000 0.881 22 E CB 0.244 29.645 29.700 -0.498 0.000 0.970 22 E HN 0.731 nan 8.360 nan 0.000 0.486 23 G N 1.127 109.656 108.800 -0.451 0.000 2.141 23 G HA2 -0.281 3.682 3.960 0.005 0.000 0.242 23 G HA3 -0.281 3.682 3.960 0.005 0.000 0.242 23 G C -0.088 174.576 174.900 -0.393 0.000 0.982 23 G CA -0.077 44.788 45.100 -0.392 0.000 0.662 23 G HN 0.304 nan 8.290 nan 0.000 0.527 24 Y N -0.340 119.841 120.300 -0.198 0.000 2.323 24 Y HA 0.551 5.103 4.550 0.003 0.000 0.331 24 Y C 0.977 176.725 175.900 -0.252 0.000 1.092 24 Y CA -1.473 56.486 58.100 -0.236 0.000 1.150 24 Y CB 0.808 39.191 38.460 -0.128 0.000 1.200 24 Y HN 0.176 nan 8.280 nan 0.000 0.472 25 Y N 2.097 122.436 120.300 0.066 0.000 2.717 25 Y HA 0.103 4.655 4.550 0.003 0.000 0.330 25 Y C 0.555 176.367 175.900 -0.146 0.000 1.217 25 Y CA 0.465 58.530 58.100 -0.058 0.000 1.506 25 Y CB 0.413 38.859 38.460 -0.024 0.000 1.268 25 Y HN 0.544 nan 8.280 nan 0.000 0.561 26 T N 4.564 119.023 114.554 -0.159 0.000 2.843 26 T HA 0.651 5.004 4.350 0.005 0.000 0.302 26 T C -1.314 173.164 174.700 -0.371 0.000 1.232 26 T CA -0.724 61.168 62.100 -0.347 0.000 1.009 26 T CB 2.035 70.532 68.868 -0.618 0.000 1.254 26 T HN 0.544 nan 8.240 nan 0.000 0.504 27 I N -0.348 120.183 120.570 -0.065 0.000 3.093 27 I HA 0.588 4.761 4.170 0.005 0.000 0.308 27 I C 0.553 176.849 176.117 0.300 0.000 1.303 27 I CA 0.349 61.756 61.300 0.179 0.000 0.975 27 I CB 1.684 39.771 38.000 0.146 0.000 1.286 27 I HN 0.930 nan 8.210 nan 0.000 0.459 28 G N 4.393 113.371 108.800 0.296 0.000 2.531 28 G HA2 -0.267 3.696 3.960 0.005 0.000 0.274 28 G HA3 -0.267 3.696 3.960 0.005 0.000 0.274 28 G C -0.154 174.846 174.900 0.167 0.000 1.159 28 G CA 0.266 45.477 45.100 0.186 0.000 0.969 28 G HN 0.726 nan 8.290 nan 0.000 0.554 29 I N 2.692 123.309 120.570 0.078 0.000 2.448 29 I HA 0.476 4.649 4.170 0.005 0.000 0.284 29 I C 1.386 177.598 176.117 0.159 0.000 1.135 29 I CA 0.682 61.927 61.300 -0.092 0.000 1.207 29 I CB 0.202 37.792 38.000 -0.684 0.000 1.548 29 I HN 1.830 nan 8.210 nan 0.000 0.543 30 G N 2.728 111.712 108.800 0.307 0.000 2.221 30 G HA2 -0.344 3.619 3.960 0.005 0.000 0.265 30 G HA3 -0.344 3.619 3.960 0.005 0.000 0.265 30 G C 0.147 175.205 174.900 0.263 0.000 1.041 30 G CA 0.010 45.333 45.100 0.371 0.000 0.807 30 G HN 0.760 nan 8.290 nan 0.000 0.502 31 H N -0.308 118.853 119.070 0.153 0.000 3.004 31 H HA 0.495 5.054 4.556 0.005 0.000 0.267 31 H C 0.735 176.055 175.328 -0.012 0.000 1.165 31 H CA -0.783 55.303 56.048 0.063 0.000 1.450 31 H CB 0.294 30.112 29.762 0.094 0.000 1.488 31 H HN 0.356 nan 8.280 nan 0.000 0.478 32 L N 5.675 126.653 121.223 -0.407 0.000 2.513 32 L HA 0.035 4.378 4.340 0.005 0.000 0.272 32 L C -0.051 176.608 176.870 -0.352 0.000 1.187 32 L CA 0.536 55.196 54.840 -0.301 0.000 0.895 32 L CB 0.230 42.139 42.059 -0.250 0.000 1.147 32 L HN 0.854 nan 8.230 nan 0.000 0.483 33 L N 3.120 124.272 121.223 -0.120 0.000 2.221 33 L HA 0.247 4.590 4.340 0.005 0.000 0.202 33 L C 0.798 177.645 176.870 -0.038 0.000 1.074 33 L CA 0.756 55.582 54.840 -0.024 0.000 0.795 33 L CB -0.021 42.074 42.059 0.060 0.000 0.960 33 L HN 0.805 nan 8.230 nan 0.000 0.458 34 T N -1.955 112.581 114.554 -0.030 0.000 2.831 34 T HA 0.170 4.523 4.350 0.005 0.000 0.333 34 T C -0.537 174.087 174.700 -0.127 0.000 1.684 34 T CA -0.655 61.407 62.100 -0.062 0.000 1.049 34 T CB 1.351 70.222 68.868 0.006 0.000 1.518 34 T HN -0.011 nan 8.240 nan 0.000 0.491 35 K N 1.045 121.274 120.400 -0.285 0.000 2.404 35 K HA 0.197 4.520 4.320 0.005 0.000 0.194 35 K C 0.854 177.364 176.600 -0.150 0.000 1.023 35 K CA -0.076 55.885 56.287 -0.543 0.000 1.094 35 K CB 0.339 32.309 32.500 -0.884 0.000 0.841 35 K HN 0.444 nan 8.250 nan 0.000 0.523 36 S N 2.567 118.248 115.700 -0.031 0.000 2.549 36 S HA 0.073 4.546 4.470 0.005 0.000 0.283 36 S C -1.526 173.164 174.600 0.150 0.000 1.320 36 S CA -1.342 56.890 58.200 0.053 0.000 1.058 36 S CB 0.674 63.906 63.200 0.054 0.000 0.882 36 S HN 0.051 nan 8.310 nan 0.000 0.498 37 P HA 0.064 nan 4.420 nan 0.000 0.242 37 P C -0.224 177.253 177.300 0.294 0.000 1.197 37 P CA 0.151 63.351 63.100 0.167 0.000 0.765 37 P CB -0.128 31.625 31.700 0.090 0.000 0.936 38 D N 0.726 121.261 120.400 0.225 0.000 2.339 38 D HA 0.022 4.665 4.640 0.005 0.000 0.241 38 D C 1.149 177.493 176.300 0.073 0.000 1.183 38 D CA -0.405 53.679 54.000 0.140 0.000 0.859 38 D CB 0.745 41.584 40.800 0.065 0.000 1.067 38 D HN -0.186 nan 8.370 nan 0.000 0.484 39 L N 5.468 126.665 121.223 -0.044 0.000 2.079 39 L HA -0.161 4.182 4.340 0.005 0.000 0.210 39 L C 1.540 178.252 176.870 -0.265 0.000 1.081 39 L CA 1.620 56.198 54.840 -0.436 0.000 0.752 39 L CB -0.513 41.338 42.059 -0.348 0.000 0.896 39 L HN 0.384 nan 8.230 nan 0.000 0.433 40 N N 0.049 118.678 118.700 -0.118 0.000 2.166 40 N HA -0.125 4.618 4.740 0.005 0.000 0.186 40 N C 1.836 177.306 175.510 -0.066 0.000 1.019 40 N CA 1.470 54.472 53.050 -0.079 0.000 0.856 40 N CB -0.380 38.083 38.487 -0.040 0.000 0.993 40 N HN 0.526 nan 8.380 nan 0.000 0.426 41 A N 1.067 123.859 122.820 -0.045 0.000 1.902 41 A HA 0.020 4.343 4.320 0.005 0.000 0.217 41 A C 2.389 179.953 177.584 -0.034 0.000 1.181 41 A CA 1.859 53.883 52.037 -0.023 0.000 0.623 41 A CB -0.767 18.236 19.000 0.006 0.000 0.818 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 A N -0.124 122.651 122.820 -0.074 0.000 1.902 42 A HA -0.180 4.143 4.320 0.005 0.000 0.217 42 A C 2.110 179.643 177.584 -0.084 0.000 1.181 42 A CA 1.903 53.888 52.037 -0.087 0.000 0.623 42 A CB -0.447 18.402 19.000 -0.252 0.000 0.818 42 A HN 0.542 nan 8.150 nan 0.000 0.443 43 K N -0.524 119.807 120.400 -0.116 0.000 2.097 43 K HA -0.094 4.229 4.320 0.005 0.000 0.206 43 K C 2.434 179.011 176.600 -0.038 0.000 1.049 43 K CA 1.301 57.543 56.287 -0.075 0.000 0.933 43 K CB -0.194 32.257 32.500 -0.082 0.000 0.717 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 S N 0.836 116.516 115.700 -0.034 0.000 2.368 44 S HA -0.140 4.333 4.470 0.005 0.000 0.224 44 S C 1.779 176.376 174.600 -0.005 0.000 1.029 44 S CA 1.114 59.304 58.200 -0.017 0.000 0.988 44 S CB -0.076 63.115 63.200 -0.016 0.000 0.838 44 S HN 0.190 nan 8.310 nan 0.000 0.462 45 E N 0.964 121.165 120.200 0.001 0.000 2.085 45 E HA -0.132 4.221 4.350 0.005 0.000 0.194 45 E C 2.063 178.686 176.600 0.038 0.000 0.994 45 E CA 0.884 57.297 56.400 0.023 0.000 0.801 45 E CB -0.649 29.068 29.700 0.029 0.000 0.743 45 E HN 0.470 nan 8.360 nan 0.000 0.453 46 L N 1.895 123.135 121.223 0.028 0.000 2.017 46 L HA -0.175 4.168 4.340 0.005 0.000 0.208 46 L C 1.536 178.409 176.870 0.006 0.000 1.073 46 L CA 1.975 56.830 54.840 0.025 0.000 0.745 46 L CB -0.576 41.491 42.059 0.014 0.000 0.894 46 L HN -0.089 nan 8.230 nan 0.000 0.432 47 D N -0.324 120.076 120.400 0.000 0.000 2.123 47 D HA -0.235 4.408 4.640 0.005 0.000 0.196 47 D C 2.141 178.441 176.300 -0.000 0.000 0.992 47 D CA 1.452 55.450 54.000 -0.003 0.000 0.833 47 D CB -0.119 40.677 40.800 -0.006 0.000 0.954 47 D HN 0.394 nan 8.370 nan 0.000 0.455 48 K N 0.559 120.962 120.400 0.005 0.000 2.057 48 K HA -0.098 4.225 4.320 0.005 0.000 0.207 48 K C 1.957 178.562 176.600 0.009 0.000 1.049 48 K CA 1.379 57.670 56.287 0.008 0.000 0.931 48 K CB -0.040 32.468 32.500 0.013 0.000 0.714 48 K HN 0.049 nan 8.250 nan 0.000 0.440 49 A N 0.702 123.529 122.820 0.012 0.000 1.929 49 A HA -0.056 4.267 4.320 0.005 0.000 0.216 49 A C 1.919 179.486 177.584 -0.029 0.000 1.176 49 A CA 1.049 53.084 52.037 -0.004 0.000 0.628 49 A CB -0.238 18.754 19.000 -0.013 0.000 0.816 49 A HN 0.284 nan 8.150 nan 0.000 0.444 50 I N -1.780 118.775 120.570 -0.025 0.000 2.867 50 I HA 0.126 4.299 4.170 0.005 0.000 0.265 50 I C 1.795 177.905 176.117 -0.012 0.000 1.162 50 I CA 1.443 62.729 61.300 -0.024 0.000 1.471 50 I CB -1.187 36.800 38.000 -0.021 0.000 1.123 50 I HN 0.508 nan 8.210 nan 0.000 0.440 51 G N 2.700 111.495 108.800 -0.007 0.000 2.131 51 G HA2 -0.239 3.724 3.960 0.005 0.000 0.223 51 G HA3 -0.239 3.724 3.960 0.005 0.000 0.223 51 G C 0.332 175.230 174.900 -0.003 0.000 0.990 51 G CA 0.349 45.447 45.100 -0.004 0.000 0.671 51 G HN 0.582 nan 8.290 nan 0.000 0.521 52 R N -1.987 118.511 120.500 -0.004 0.000 2.752 52 R HA 0.576 4.919 4.340 0.005 0.000 0.271 52 R C -1.187 175.111 176.300 -0.004 0.000 1.026 52 R CA -1.114 54.984 56.100 -0.003 0.000 0.901 52 R CB 0.248 30.546 30.300 -0.003 0.000 1.243 52 R HN -0.044 nan 8.270 nan 0.000 0.463 53 N N 0.374 119.071 118.700 -0.004 0.000 2.406 53 N HA 0.142 4.885 4.740 0.005 0.000 0.265 53 N C -0.202 175.306 175.510 -0.004 0.000 1.203 53 N CA -0.317 52.730 53.050 -0.005 0.000 0.945 53 N CB 0.598 39.082 38.487 -0.005 0.000 1.165 53 N HN 0.528 nan 8.380 nan 0.000 0.485 54 C N 0.520 119.817 119.300 -0.005 0.000 2.735 54 C HA 0.182 4.645 4.460 0.005 0.000 0.271 54 C C 0.633 175.622 174.990 -0.003 0.000 1.281 54 C CA -0.535 58.481 59.018 -0.002 0.000 1.719 54 C CB -1.063 26.677 27.740 -0.001 0.000 2.024 54 C HN 0.727 nan 8.230 nan 0.000 0.566 55 N N 0.763 119.458 118.700 -0.008 0.000 2.714 55 N HA -0.198 4.545 4.740 0.005 0.000 0.252 55 N C 1.002 176.506 175.510 -0.009 0.000 1.014 55 N CA 1.195 54.239 53.050 -0.011 0.000 0.735 55 N CB -1.219 37.263 38.487 -0.007 0.000 0.924 55 N HN 0.891 nan 8.380 nan 0.000 0.540 56 G N -2.436 106.357 108.800 -0.012 0.000 2.148 56 G HA2 -0.304 3.659 3.960 0.005 0.000 0.254 56 G HA3 -0.304 3.659 3.960 0.005 0.000 0.254 56 G C -0.056 174.855 174.900 0.017 0.000 0.981 56 G CA 0.447 45.542 45.100 -0.007 0.000 0.670 56 G HN 0.491 nan 8.290 nan 0.000 0.528 57 V N 1.593 121.518 119.914 0.017 0.000 2.709 57 V HA 0.776 4.899 4.120 0.005 0.000 0.308 57 V C 0.416 176.524 176.094 0.023 0.000 1.062 57 V CA -0.405 61.911 62.300 0.026 0.000 0.901 57 V CB 1.945 33.780 31.823 0.021 0.000 1.003 57 V HN 0.732 nan 8.190 nan 0.000 0.425 58 I N 1.028 121.617 120.570 0.030 0.000 3.206 58 I HA 0.904 5.077 4.170 0.005 0.000 0.313 58 I C 0.214 176.345 176.117 0.023 0.000 1.103 58 I CA -0.639 60.675 61.300 0.023 0.000 0.985 58 I CB 2.550 40.564 38.000 0.022 0.000 1.240 58 I HN 0.653 nan 8.210 nan 0.000 0.464 59 T N -1.290 113.275 114.554 0.018 0.000 2.912 59 T HA 0.317 4.670 4.350 0.005 0.000 0.280 59 T C 0.739 175.452 174.700 0.021 0.000 0.989 59 T CA -0.535 61.575 62.100 0.016 0.000 0.995 59 T CB 1.847 70.722 68.868 0.011 0.000 1.077 59 T HN 0.885 nan 8.240 nan 0.000 0.531 60 K N 0.060 120.471 120.400 0.018 0.000 2.057 60 K HA -0.163 4.160 4.320 0.005 0.000 0.207 60 K C 1.432 178.049 176.600 0.029 0.000 1.049 60 K CA 1.832 58.132 56.287 0.021 0.000 0.931 60 K CB -0.335 32.173 32.500 0.013 0.000 0.714 60 K HN 0.603 nan 8.250 nan 0.000 0.440 61 D N 0.753 121.166 120.400 0.022 0.000 2.117 61 D HA -0.148 4.495 4.640 0.005 0.000 0.197 61 D C 1.698 178.016 176.300 0.031 0.000 0.987 61 D CA 1.234 55.248 54.000 0.023 0.000 0.829 61 D CB -0.074 40.733 40.800 0.012 0.000 0.961 61 D HN 0.378 nan 8.370 nan 0.000 0.460 62 E N 0.462 120.676 120.200 0.024 0.000 2.106 62 E HA -0.095 4.258 4.350 0.005 0.000 0.192 62 E C 2.104 178.723 176.600 0.032 0.000 0.984 62 E CA 0.937 57.349 56.400 0.019 0.000 0.806 62 E CB -0.046 29.659 29.700 0.007 0.000 0.750 62 E HN 0.200 nan 8.360 nan 0.000 0.458 63 A N 1.430 124.278 122.820 0.046 0.000 1.902 63 A HA -0.254 4.069 4.320 0.005 0.000 0.217 63 A C 1.911 179.576 177.584 0.134 0.000 1.181 63 A CA 1.571 53.651 52.037 0.071 0.000 0.623 63 A CB -0.402 18.634 19.000 0.060 0.000 0.818 63 A HN 0.166 nan 8.150 nan 0.000 0.443 64 E N -0.644 119.636 120.200 0.133 0.000 2.150 64 E HA -0.167 4.186 4.350 0.005 0.000 0.193 64 E C 2.060 178.786 176.600 0.210 0.000 0.985 64 E CA 1.183 57.712 56.400 0.215 0.000 0.814 64 E CB -0.086 29.698 29.700 0.139 0.000 0.752 64 E HN 0.675 nan 8.360 nan 0.000 0.466 65 K N 1.110 121.582 120.400 0.119 0.000 2.025 65 K HA -0.127 4.196 4.320 0.005 0.000 0.207 65 K C 2.105 178.772 176.600 0.112 0.000 1.049 65 K CA 0.879 57.219 56.287 0.087 0.000 0.933 65 K CB -0.020 32.504 32.500 0.041 0.000 0.714 65 K HN 0.070 nan 8.250 nan 0.000 0.438 66 L N 0.324 121.602 121.223 0.092 0.000 2.079 66 L HA -0.187 4.156 4.340 0.005 0.000 0.210 66 L C 2.489 179.533 176.870 0.288 0.000 1.081 66 L CA 0.995 55.879 54.840 0.073 0.000 0.752 66 L CB -0.553 41.419 42.059 -0.145 0.000 0.896 66 L HN 0.228 nan 8.230 nan 0.000 0.433 67 F N 1.491 121.548 119.950 0.178 0.000 2.102 67 F HA -0.245 4.285 4.527 0.005 0.000 0.298 67 F C 2.497 178.485 175.800 0.314 0.000 1.105 67 F CA 1.640 59.809 58.000 0.281 0.000 1.239 67 F CB -0.626 38.524 39.000 0.251 0.000 0.991 67 F HN 0.119 nan 8.300 nan 0.000 0.474 68 N N 0.580 119.431 118.700 0.251 0.000 2.120 68 N HA -0.198 4.545 4.740 0.005 0.000 0.188 68 N C 1.848 177.440 175.510 0.138 0.000 1.024 68 N CA 1.707 54.864 53.050 0.179 0.000 0.852 68 N CB -0.354 38.198 38.487 0.108 0.000 1.003 68 N HN 0.517 nan 8.380 nan 0.000 0.424 69 Q N -0.104 119.779 119.800 0.139 0.000 2.096 69 Q HA -0.135 4.208 4.340 0.005 0.000 0.204 69 Q C 1.251 177.328 176.000 0.128 0.000 0.982 69 Q CA 1.433 57.304 55.803 0.113 0.000 0.850 69 Q CB -0.084 28.713 28.738 0.099 0.000 0.901 69 Q HN 0.402 nan 8.270 nan 0.000 0.422 70 D N -0.029 120.494 120.400 0.206 0.000 2.097 70 D HA -0.112 4.531 4.640 0.005 0.000 0.197 70 D C 2.041 178.469 176.300 0.213 0.000 0.984 70 D CA 0.892 55.023 54.000 0.219 0.000 0.826 70 D CB -0.211 40.805 40.800 0.359 0.000 0.973 70 D HN 0.033 nan 8.370 nan 0.000 0.460 71 V N 1.027 121.048 119.914 0.179 0.000 2.295 71 V HA -0.254 3.869 4.120 0.005 0.000 0.246 71 V C 2.134 178.216 176.094 -0.020 0.000 1.049 71 V CA 1.977 64.268 62.300 -0.014 0.000 1.024 71 V CB -0.537 30.977 31.823 -0.515 0.000 0.648 71 V HN 0.105 nan 8.190 nan 0.000 0.447 72 D N 0.201 120.607 120.400 0.010 0.000 2.104 72 D HA -0.178 4.465 4.640 0.005 0.000 0.194 72 D C 2.097 178.404 176.300 0.011 0.000 0.994 72 D CA 1.635 55.648 54.000 0.022 0.000 0.830 72 D CB -0.190 40.638 40.800 0.047 0.000 0.959 72 D HN 0.381 nan 8.370 nan 0.000 0.452 73 A N 0.207 123.041 122.820 0.023 0.000 1.972 73 A HA 0.064 4.387 4.320 0.005 0.000 0.219 73 A C 2.311 179.885 177.584 -0.017 0.000 1.169 73 A CA 1.963 54.003 52.037 0.004 0.000 0.635 73 A CB -0.924 18.082 19.000 0.011 0.000 0.810 73 A HN 0.330 nan 8.150 nan 0.000 0.446 74 A N -0.405 122.414 122.820 -0.002 0.000 1.877 74 A HA -0.011 4.312 4.320 0.005 0.000 0.216 74 A C 2.227 179.769 177.584 -0.070 0.000 1.186 74 A CA 1.815 53.843 52.037 -0.015 0.000 0.620 74 A CB -0.999 18.041 19.000 0.066 0.000 0.822 74 A HN 0.390 nan 8.150 nan 0.000 0.443 75 V N 0.337 120.208 119.914 -0.072 0.000 2.287 75 V HA -0.253 3.870 4.120 0.005 0.000 0.248 75 V C 2.720 178.725 176.094 -0.148 0.000 1.053 75 V CA 2.100 64.316 62.300 -0.140 0.000 1.027 75 V CB -0.849 30.936 31.823 -0.063 0.000 0.646 75 V HN 0.445 nan 8.190 nan 0.000 0.447 76 R N 0.544 120.997 120.500 -0.077 0.000 2.120 76 R HA -0.084 4.259 4.340 0.005 0.000 0.234 76 R C 2.415 178.670 176.300 -0.075 0.000 1.123 76 R CA 1.423 57.486 56.100 -0.061 0.000 0.975 76 R CB -1.377 28.906 30.300 -0.028 0.000 0.866 76 R HN 0.592 nan 8.270 nan 0.000 0.446 77 G N 1.022 109.775 108.800 -0.079 0.000 2.418 77 G HA2 -0.201 3.762 3.960 0.005 0.000 0.217 77 G HA3 -0.201 3.762 3.960 0.005 0.000 0.217 77 G C 1.645 176.482 174.900 -0.105 0.000 1.158 77 G CA 0.402 45.456 45.100 -0.077 0.000 0.771 77 G HN 0.219 nan 8.290 nan 0.000 0.545 78 I N 0.559 121.028 120.570 -0.169 0.000 2.151 78 I HA -0.194 3.979 4.170 0.005 0.000 0.243 78 I C 2.671 178.674 176.117 -0.190 0.000 1.080 78 I CA 0.939 62.099 61.300 -0.234 0.000 1.339 78 I CB -0.180 37.528 38.000 -0.488 0.000 1.039 78 I HN 0.127 nan 8.210 nan 0.000 0.409 79 L N -0.143 120.968 121.223 -0.187 0.000 2.191 79 L HA -0.161 4.182 4.340 0.005 0.000 0.212 79 L C 2.391 179.233 176.870 -0.047 0.000 1.103 79 L CA 1.150 55.935 54.840 -0.093 0.000 0.769 79 L CB -0.537 41.485 42.059 -0.062 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.453 120.017 120.500 -0.051 0.000 2.297 80 R HA 0.038 4.381 4.340 0.005 0.000 0.197 80 R C 0.584 176.868 176.300 -0.027 0.000 0.943 80 R CA -0.107 55.974 56.100 -0.031 0.000 1.038 80 R CB -0.013 30.269 30.300 -0.029 0.000 0.957 80 R HN 0.182 nan 8.270 nan 0.000 0.484 81 N N 0.715 119.393 118.700 -0.036 0.000 2.439 81 N HA 0.103 4.846 4.740 0.005 0.000 0.249 81 N C 0.375 175.879 175.510 -0.011 0.000 1.003 81 N CA -0.016 53.019 53.050 -0.025 0.000 0.942 81 N CB 1.647 40.114 38.487 -0.034 0.000 1.115 81 N HN 0.035 nan 8.380 nan 0.000 0.505 82 A N 4.372 127.190 122.820 -0.004 0.000 2.024 82 A HA -0.132 4.191 4.320 0.005 0.000 0.220 82 A C 1.882 179.472 177.584 0.011 0.000 1.164 82 A CA 1.370 53.410 52.037 0.005 0.000 0.643 82 A CB -0.058 18.945 19.000 0.004 0.000 0.806 82 A HN 0.740 nan 8.150 nan 0.000 0.451 83 K N -0.854 119.551 120.400 0.008 0.000 2.243 83 K HA 0.200 4.523 4.320 0.005 0.000 0.201 83 K C 1.473 178.087 176.600 0.024 0.000 1.051 83 K CA 0.727 57.023 56.287 0.014 0.000 0.970 83 K CB -0.053 32.454 32.500 0.012 0.000 0.755 83 K HN 0.476 nan 8.250 nan 0.000 0.465 84 L N 0.119 121.354 121.223 0.019 0.000 2.316 84 L HA 0.069 4.412 4.340 0.005 0.000 0.207 84 L C 2.361 179.272 176.870 0.069 0.000 1.070 84 L CA 0.327 55.188 54.840 0.033 0.000 0.820 84 L CB -0.198 41.858 42.059 -0.005 0.000 0.992 84 L HN 0.025 nan 8.230 nan 0.000 0.466 85 K N 1.087 121.515 120.400 0.046 0.000 2.009 85 K HA -0.164 4.159 4.320 0.005 0.000 0.210 85 K C -0.533 176.147 176.600 0.133 0.000 1.049 85 K CA 1.734 58.072 56.287 0.085 0.000 0.929 85 K CB -0.772 31.756 32.500 0.046 0.000 0.714 85 K HN 0.147 nan 8.250 nan 0.000 0.440 86 P HA -0.136 nan 4.420 nan 0.000 0.216 86 P C 1.539 178.893 177.300 0.090 0.000 1.150 86 P CA 1.169 64.314 63.100 0.076 0.000 0.837 86 P CB -0.057 31.671 31.700 0.046 0.000 0.786 87 V N -1.043 118.932 119.914 0.102 0.000 2.307 87 V HA -0.241 3.882 4.120 0.005 0.000 0.245 87 V C 2.608 178.798 176.094 0.161 0.000 1.045 87 V CA 1.628 63.993 62.300 0.108 0.000 1.024 87 V CB -1.611 30.269 31.823 0.094 0.000 0.651 87 V HN -0.036 nan 8.190 nan 0.000 0.449 88 Y N 1.682 122.017 120.300 0.059 0.000 2.128 88 Y HA -0.268 4.285 4.550 0.005 0.000 0.284 88 Y C 2.292 178.229 175.900 0.061 0.000 1.154 88 Y CA 2.171 60.312 58.100 0.067 0.000 1.149 88 Y CB -0.324 38.164 38.460 0.048 0.000 0.976 88 Y HN 0.286 nan 8.280 nan 0.000 0.505 89 D N -0.872 119.618 120.400 0.149 0.000 2.310 89 D HA -0.118 4.525 4.640 0.005 0.000 0.212 89 D C 2.325 178.628 176.300 0.006 0.000 0.965 89 D CA 1.245 55.271 54.000 0.044 0.000 0.879 89 D CB -0.323 40.540 40.800 0.105 0.000 0.921 89 D HN 0.496 nan 8.370 nan 0.000 0.510 90 S N -0.621 115.099 115.700 0.033 0.000 2.489 90 S HA -0.010 4.463 4.470 0.005 0.000 0.228 90 S C 0.996 175.629 174.600 0.055 0.000 0.995 90 S CA -0.011 58.214 58.200 0.041 0.000 0.934 90 S CB -0.147 63.083 63.200 0.051 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 2.574 123.807 121.223 0.017 0.000 2.399 91 L HA 0.404 4.747 4.340 0.005 0.000 0.266 91 L C 0.271 177.109 176.870 -0.054 0.000 1.114 91 L CA -0.909 53.950 54.840 0.031 0.000 0.804 91 L CB 0.564 42.621 42.059 -0.004 0.000 1.146 91 L HN 0.339 nan 8.230 nan 0.000 0.451 92 D N 0.659 121.034 120.400 -0.041 0.000 2.371 92 D HA 0.207 4.850 4.640 0.005 0.000 0.242 92 D C 0.873 177.085 176.300 -0.147 0.000 1.218 92 D CA -0.027 53.920 54.000 -0.087 0.000 0.945 92 D CB 0.942 41.687 40.800 -0.091 0.000 1.137 92 D HN 0.549 nan 8.370 nan 0.000 0.464 93 A N 0.521 123.268 122.820 -0.122 0.000 1.930 93 A HA -0.096 4.227 4.320 0.005 0.000 0.217 93 A C 2.134 179.631 177.584 -0.146 0.000 1.175 93 A CA 1.239 53.209 52.037 -0.111 0.000 0.627 93 A CB -0.914 18.065 19.000 -0.036 0.000 0.815 93 A HN 0.444 nan 8.150 nan 0.000 0.443 94 V N -0.016 119.761 119.914 -0.229 0.000 2.307 94 V HA -0.252 3.871 4.120 0.005 0.000 0.245 94 V C 2.586 178.372 176.094 -0.513 0.000 1.045 94 V CA 2.193 64.208 62.300 -0.474 0.000 1.024 94 V CB -0.821 30.589 31.823 -0.688 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.279 119.981 120.500 -0.400 0.000 2.120 95 R HA -0.111 4.232 4.340 0.005 0.000 0.234 95 R C 2.509 178.666 176.300 -0.239 0.000 1.123 95 R CA 1.221 57.119 56.100 -0.336 0.000 0.975 95 R CB -0.346 29.835 30.300 -0.197 0.000 0.866 95 R HN 0.471 nan 8.270 nan 0.000 0.446 96 R N -0.121 120.251 120.500 -0.213 0.000 2.127 96 R HA -0.136 4.207 4.340 0.005 0.000 0.238 96 R C 2.336 178.604 176.300 -0.053 0.000 1.134 96 R CA 1.449 57.436 56.100 -0.189 0.000 0.975 96 R CB -0.402 29.652 30.300 -0.411 0.000 0.865 96 R HN 0.285 nan 8.270 nan 0.000 0.447 97 C N -0.131 119.091 119.300 -0.131 0.000 2.429 97 C HA -0.070 4.393 4.460 0.005 0.000 0.277 97 C C 2.912 177.795 174.990 -0.180 0.000 1.262 97 C CA 0.745 59.712 59.018 -0.085 0.000 1.733 97 C CB -0.929 26.829 27.740 0.031 0.000 2.010 97 C HN 0.590 nan 8.230 nan 0.000 0.483 98 A N 0.590 123.161 122.820 -0.414 0.000 1.902 98 A HA 0.036 4.359 4.320 0.005 0.000 0.217 98 A C 2.367 179.683 177.584 -0.446 0.000 1.181 98 A CA 2.110 53.740 52.037 -0.679 0.000 0.623 98 A CB -0.881 17.183 19.000 -1.560 0.000 0.818 98 A HN 0.574 nan 8.150 nan 0.000 0.443 99 A N 0.088 122.816 122.820 -0.153 0.000 1.883 99 A HA -0.120 4.202 4.320 0.005 0.000 0.217 99 A C 2.114 179.771 177.584 0.123 0.000 1.186 99 A CA 1.629 53.806 52.037 0.234 0.000 0.624 99 A CB -0.663 18.581 19.000 0.407 0.000 0.822 99 A HN 0.507 nan 8.150 nan 0.000 0.444 100 I N -0.009 120.620 120.570 0.099 0.000 2.226 100 I HA -0.264 3.909 4.170 0.005 0.000 0.245 100 I C 2.522 178.675 176.117 0.059 0.000 1.100 100 I CA 1.369 62.706 61.300 0.061 0.000 1.374 100 I CB -0.483 37.534 38.000 0.028 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.038 119.744 118.700 0.011 0.000 2.043 101 N HA -0.269 4.474 4.740 0.005 0.000 0.193 101 N C 1.912 177.490 175.510 0.112 0.000 1.037 101 N CA 1.802 54.877 53.050 0.042 0.000 0.851 101 N CB -0.207 38.291 38.487 0.017 0.000 1.027 101 N HN 0.411 nan 8.380 nan 0.000 0.422 102 Q N 0.300 120.122 119.800 0.036 0.000 2.045 102 Q HA -0.155 4.188 4.340 0.005 0.000 0.206 102 Q C 2.150 178.090 176.000 -0.100 0.000 0.991 102 Q CA 2.716 58.445 55.803 -0.123 0.000 0.851 102 Q CB -0.027 28.547 28.738 -0.274 0.000 0.911 102 Q HN 0.409 nan 8.270 nan 0.000 0.418 103 V N -1.861 118.037 119.914 -0.025 0.000 2.427 103 V HA -0.196 3.927 4.120 0.005 0.000 0.248 103 V C 2.024 178.150 176.094 0.053 0.000 1.051 103 V CA 1.794 64.084 62.300 -0.015 0.000 1.048 103 V CB -1.161 30.651 31.823 -0.019 0.000 0.666 103 V HN 0.399 nan 8.190 nan 0.000 0.456 104 F N 1.174 121.111 119.950 -0.023 0.000 2.161 104 F HA -0.173 4.358 4.527 0.006 0.000 0.300 104 F C 2.669 178.492 175.800 0.037 0.000 1.089 104 F CA 2.540 60.551 58.000 0.018 0.000 1.282 104 F CB -0.065 38.966 39.000 0.052 0.000 1.010 104 F HN 0.232 nan 8.300 nan 0.000 0.485 105 Q N -0.351 119.614 119.800 0.275 0.000 2.062 105 Q HA -0.118 4.225 4.340 0.005 0.000 0.196 105 Q C 1.858 177.916 176.000 0.097 0.000 0.967 105 Q CA 1.577 57.514 55.803 0.222 0.000 0.832 105 Q CB 0.042 28.947 28.738 0.278 0.000 0.899 105 Q HN 0.468 nan 8.270 nan 0.000 0.442 106 M N -0.752 118.859 119.600 0.018 0.000 2.367 106 M HA 0.286 4.769 4.480 0.005 0.000 0.256 106 M C 0.695 176.985 176.300 -0.017 0.000 1.091 106 M CA 0.440 55.739 55.300 -0.001 0.000 1.049 106 M CB 1.366 33.912 32.600 -0.091 0.000 1.406 106 M HN 0.246 nan 8.290 nan 0.000 0.498 107 G N 1.560 110.335 108.800 -0.043 0.000 2.814 107 G HA2 -0.212 3.751 3.960 0.005 0.000 0.677 107 G HA3 -0.212 3.751 3.960 0.005 0.000 0.677 107 G C -0.019 174.855 174.900 -0.043 0.000 1.429 107 G CA -0.236 44.833 45.100 -0.052 0.000 0.868 107 G HN 0.496 nan 8.290 nan 0.000 0.553 108 E N -0.310 119.865 120.200 -0.041 0.000 2.153 108 E HA -0.169 4.184 4.350 0.005 0.000 0.194 108 E C 2.793 179.388 176.600 -0.008 0.000 0.988 108 E CA 1.929 58.311 56.400 -0.029 0.000 0.811 108 E CB -0.187 29.493 29.700 -0.033 0.000 0.746 108 E HN 0.808 nan 8.360 nan 0.000 0.466 109 T N -1.736 112.814 114.554 -0.006 0.000 2.821 109 T HA -0.081 4.272 4.350 0.005 0.000 0.267 109 T C 2.079 176.802 174.700 0.038 0.000 1.046 109 T CA 1.051 63.158 62.100 0.011 0.000 1.139 109 T CB -0.583 68.287 68.868 0.003 0.000 0.871 109 T HN 0.197 nan 8.240 nan 0.000 0.454 110 G N 1.043 109.867 108.800 0.040 0.000 2.402 110 G HA2 -0.090 3.873 3.960 0.005 0.000 0.216 110 G HA3 -0.090 3.873 3.960 0.005 0.000 0.216 110 G C 1.597 176.589 174.900 0.154 0.000 1.162 110 G CA 0.829 45.982 45.100 0.088 0.000 0.777 110 G HN 0.496 nan 8.290 nan 0.000 0.539 111 V N 1.493 121.442 119.914 0.059 0.000 2.970 111 V HA 0.001 4.124 4.120 0.005 0.000 0.260 111 V C 3.160 179.352 176.094 0.163 0.000 1.100 111 V CA 1.318 63.664 62.300 0.076 0.000 1.122 111 V CB -0.437 31.351 31.823 -0.058 0.000 0.721 111 V HN 0.456 nan 8.190 nan 0.000 0.483 112 A N 0.947 123.828 122.820 0.102 0.000 2.024 112 A HA -0.109 4.214 4.320 0.005 0.000 0.220 112 A C 2.278 179.904 177.584 0.070 0.000 1.164 112 A CA 1.771 53.849 52.037 0.069 0.000 0.643 112 A CB -0.818 18.204 19.000 0.037 0.000 0.806 112 A HN 0.553 nan 8.150 nan 0.000 0.451 113 G N -2.615 106.240 108.800 0.092 0.000 2.848 113 G HA2 0.149 4.112 3.960 0.005 0.000 0.208 113 G HA3 0.149 4.112 3.960 0.005 0.000 0.208 113 G C 0.607 175.393 174.900 -0.190 0.000 1.152 113 G CA 0.213 45.283 45.100 -0.049 0.000 0.789 113 G HN 0.423 nan 8.290 nan 0.000 0.531 114 F N 0.921 120.854 119.950 -0.028 0.000 2.668 114 F HA 0.210 4.740 4.527 0.005 0.000 0.297 114 F C 2.191 177.967 175.800 -0.040 0.000 1.124 114 F CA -0.191 57.787 58.000 -0.037 0.000 1.353 114 F CB 0.169 39.123 39.000 -0.078 0.000 0.992 114 F HN -0.049 nan 8.300 nan 0.000 0.524 115 T N -0.257 114.336 114.554 0.064 0.000 2.653 115 T HA -0.258 4.095 4.350 0.005 0.000 0.268 115 T C 1.914 176.625 174.700 0.019 0.000 1.035 115 T CA 1.918 64.037 62.100 0.033 0.000 1.154 115 T CB -0.160 68.712 68.868 0.007 0.000 0.862 115 T HN 0.247 nan 8.240 nan 0.000 0.441 116 N N 0.858 119.558 118.700 0.000 0.000 2.142 116 N HA -0.010 4.733 4.740 0.005 0.000 0.186 116 N C 2.221 177.736 175.510 0.009 0.000 1.023 116 N CA 1.040 54.086 53.050 -0.006 0.000 0.852 116 N CB -0.549 37.923 38.487 -0.024 0.000 0.998 116 N HN 0.314 nan 8.380 nan 0.000 0.424 117 S N 1.083 116.811 115.700 0.047 0.000 2.356 117 S HA -0.034 4.439 4.470 0.005 0.000 0.223 117 S C 1.991 176.588 174.600 -0.006 0.000 1.032 117 S CA 0.623 58.855 58.200 0.054 0.000 1.005 117 S CB -0.277 63.029 63.200 0.177 0.000 0.867 117 S HN 0.112 nan 8.310 nan 0.000 0.449 118 L N 1.622 122.852 121.223 0.011 0.000 2.042 118 L HA -0.047 4.296 4.340 0.005 0.000 0.210 118 L C 2.504 179.365 176.870 -0.015 0.000 1.076 118 L CA 1.571 56.404 54.840 -0.013 0.000 0.749 118 L CB -0.640 41.430 42.059 0.018 0.000 0.893 118 L HN 0.221 nan 8.230 nan 0.000 0.432 119 R N -0.702 119.791 120.500 -0.013 0.000 2.083 119 R HA -0.209 4.134 4.340 0.005 0.000 0.237 119 R C 2.283 178.550 176.300 -0.055 0.000 1.137 119 R CA 1.909 57.992 56.100 -0.028 0.000 0.951 119 R CB -0.229 30.057 30.300 -0.024 0.000 0.851 119 R HN 0.275 nan 8.270 nan 0.000 0.434 120 M N 0.377 119.943 119.600 -0.056 0.000 2.159 120 M HA -0.182 4.301 4.480 0.005 0.000 0.263 120 M C 2.260 178.477 176.300 -0.137 0.000 1.063 120 M CA 1.534 56.782 55.300 -0.088 0.000 1.110 120 M CB -0.239 32.330 32.600 -0.052 0.000 1.374 120 M HN 0.210 nan 8.290 nan 0.000 0.411 121 L N -0.280 120.897 121.223 -0.075 0.000 2.046 121 L HA -0.253 4.090 4.340 0.005 0.000 0.208 121 L C 2.670 179.488 176.870 -0.088 0.000 1.077 121 L CA 1.517 56.348 54.840 -0.015 0.000 0.747 121 L CB -0.710 41.374 42.059 0.042 0.000 0.896 121 L HN 0.408 nan 8.230 nan 0.000 0.432 122 Q N -0.052 119.711 119.800 -0.061 0.000 2.124 122 Q HA -0.247 4.096 4.340 0.005 0.000 0.202 122 Q C 2.090 178.007 176.000 -0.138 0.000 0.977 122 Q CA 1.452 57.220 55.803 -0.057 0.000 0.850 122 Q CB 0.076 28.799 28.738 -0.024 0.000 0.901 122 Q HN 0.539 nan 8.270 nan 0.000 0.429 123 Q N -0.007 119.681 119.800 -0.187 0.000 2.472 123 Q HA -0.036 4.307 4.340 0.005 0.000 0.208 123 Q C -0.319 175.440 176.000 -0.401 0.000 0.958 123 Q CA 0.439 56.106 55.803 -0.226 0.000 0.932 123 Q CB 0.286 28.917 28.738 -0.178 0.000 1.007 123 Q HN 0.213 nan 8.270 nan 0.000 0.508 124 K N 0.350 120.332 120.400 -0.696 0.000 3.071 124 K HA -0.206 4.117 4.320 0.005 0.000 0.265 124 K C -0.730 175.099 176.600 -1.284 0.000 1.060 124 K CA 0.507 55.893 56.287 -1.502 0.000 0.767 124 K CB -1.292 30.637 32.500 -0.953 0.000 1.241 124 K HN 0.276 nan 8.250 nan 0.000 0.486 125 R N 0.281 120.344 120.500 -0.728 0.000 3.235 125 R HA 0.080 4.423 4.340 0.005 0.000 0.232 125 R C 0.658 176.847 176.300 -0.186 0.000 1.475 125 R CA -0.233 55.644 56.100 -0.372 0.000 1.405 125 R CB -0.167 30.012 30.300 -0.201 0.000 1.266 125 R HN 0.309 nan 8.270 nan 0.000 0.650 126 W N 0.523 121.829 121.300 0.010 0.000 2.381 126 W HA -0.131 4.532 4.660 0.005 0.000 0.301 126 W C 1.247 177.782 176.519 0.026 0.000 1.205 126 W CA 0.259 57.617 57.345 0.023 0.000 1.285 126 W CB 0.108 29.587 29.460 0.030 0.000 1.133 126 W HN 0.379 nan 8.180 nan 0.000 0.521 127 D N 0.249 120.789 120.400 0.233 0.000 2.117 127 D HA -0.143 4.500 4.640 0.005 0.000 0.198 127 D C 1.772 178.127 176.300 0.093 0.000 0.982 127 D CA 1.372 55.456 54.000 0.141 0.000 0.828 127 D CB -0.439 40.420 40.800 0.098 0.000 0.967 127 D HN 0.228 nan 8.370 nan 0.000 0.464 128 E N 0.484 120.719 120.200 0.059 0.000 2.077 128 E HA -0.141 4.212 4.350 0.005 0.000 0.193 128 E C 2.093 178.718 176.600 0.043 0.000 0.989 128 E CA 1.039 57.456 56.400 0.029 0.000 0.800 128 E CB -0.081 29.616 29.700 -0.006 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.556 124.413 122.820 0.062 0.000 1.883 129 A HA -0.198 4.125 4.320 0.005 0.000 0.217 129 A C 2.425 180.070 177.584 0.101 0.000 1.186 129 A CA 1.942 54.021 52.037 0.071 0.000 0.624 129 A CB -0.865 18.196 19.000 0.102 0.000 0.822 129 A HN 0.312 nan 8.150 nan 0.000 0.444 130 A N -0.736 122.168 122.820 0.140 0.000 1.908 130 A HA -0.031 4.292 4.320 0.005 0.000 0.218 130 A C 2.252 179.891 177.584 0.092 0.000 1.181 130 A CA 1.905 54.030 52.037 0.147 0.000 0.627 130 A CB -0.974 18.116 19.000 0.151 0.000 0.818 130 A HN 0.425 nan 8.150 nan 0.000 0.445 131 V N 1.010 120.958 119.914 0.057 0.000 2.343 131 V HA -0.257 3.866 4.120 0.005 0.000 0.247 131 V C 2.483 178.588 176.094 0.019 0.000 1.051 131 V CA 2.128 64.436 62.300 0.013 0.000 1.036 131 V CB -0.896 30.930 31.823 0.006 0.000 0.654 131 V HN 0.751 nan 8.190 nan 0.000 0.451 132 N N 0.090 118.818 118.700 0.047 0.000 2.188 132 N HA -0.113 4.630 4.740 0.005 0.000 0.184 132 N C 1.886 177.473 175.510 0.128 0.000 1.018 132 N CA 1.200 54.283 53.050 0.055 0.000 0.858 132 N CB -0.023 38.490 38.487 0.044 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.751 122.098 121.223 0.207 0.000 2.131 133 L HA -0.104 4.239 4.340 0.005 0.000 0.210 133 L C 2.414 179.556 176.870 0.454 0.000 1.092 133 L CA 1.167 56.268 54.840 0.434 0.000 0.759 133 L CB -0.283 42.033 42.059 0.429 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.735 122.174 122.820 0.148 0.000 2.167 134 A HA -0.055 4.268 4.320 0.005 0.000 0.214 134 A C 1.252 178.788 177.584 -0.081 0.000 1.151 134 A CA 0.451 52.397 52.037 -0.152 0.000 0.735 134 A CB -0.187 18.472 19.000 -0.568 0.000 0.802 134 A HN 0.228 nan 8.150 nan 0.000 0.467 135 K N 1.931 122.343 120.400 0.021 0.000 2.480 135 K HA 0.231 4.554 4.320 0.005 0.000 0.241 135 K C -0.585 176.051 176.600 0.061 0.000 1.261 135 K CA 0.251 56.548 56.287 0.017 0.000 1.193 135 K CB -0.236 32.258 32.500 -0.009 0.000 1.598 135 K HN 0.498 nan 8.250 nan 0.000 0.278 136 S N -1.131 114.662 115.700 0.155 0.000 2.547 136 S HA 0.259 4.732 4.470 0.005 0.000 0.270 136 S C 0.532 175.290 174.600 0.262 0.000 1.150 136 S CA -1.160 57.161 58.200 0.202 0.000 0.850 136 S CB 1.961 65.422 63.200 0.435 0.000 1.118 136 S HN 0.479 nan 8.310 nan 0.000 0.461 137 R N 0.059 120.690 120.500 0.219 0.000 2.103 137 R HA -0.152 4.191 4.340 0.005 0.000 0.242 137 R C 1.859 178.347 176.300 0.313 0.000 1.142 137 R CA 2.307 58.537 56.100 0.217 0.000 0.960 137 R CB -0.539 29.865 30.300 0.174 0.000 0.858 137 R HN 0.801 nan 8.270 nan 0.000 0.439 138 W N 0.682 122.127 121.300 0.242 0.000 2.301 138 W HA -0.335 4.327 4.660 0.004 0.000 0.325 138 W C 1.961 178.598 176.519 0.196 0.000 1.250 138 W CA 2.129 59.624 57.345 0.249 0.000 1.261 138 W CB -1.135 28.558 29.460 0.389 0.000 1.157 138 W HN 0.228 nan 8.180 nan 0.000 0.473 139 Y N 1.338 121.640 120.300 0.003 0.000 2.145 139 Y HA -0.246 4.307 4.550 0.005 0.000 0.286 139 Y C 2.276 178.093 175.900 -0.139 0.000 1.145 139 Y CA 2.745 60.681 58.100 -0.273 0.000 1.148 139 Y CB -0.952 37.441 38.460 -0.111 0.000 0.981 139 Y HN 0.025 nan 8.280 nan 0.000 0.507 140 N N -0.626 118.158 118.700 0.139 0.000 2.244 140 N HA -0.175 4.568 4.740 0.005 0.000 0.183 140 N C 1.616 177.103 175.510 -0.039 0.000 1.016 140 N CA 1.356 54.455 53.050 0.080 0.000 0.866 140 N CB -0.041 38.521 38.487 0.125 0.000 0.980 140 N HN 0.378 nan 8.380 nan 0.000 0.430 141 Q N -0.611 119.171 119.800 -0.031 0.000 2.163 141 Q HA 0.059 4.402 4.340 0.005 0.000 0.198 141 Q C 0.495 176.436 176.000 -0.098 0.000 0.954 141 Q CA 1.024 56.808 55.803 -0.033 0.000 0.851 141 Q CB 0.033 28.792 28.738 0.034 0.000 0.928 141 Q HN 0.419 nan 8.270 nan 0.000 0.459 142 T N -1.615 112.824 114.554 -0.191 0.000 3.466 142 T HA 0.293 4.646 4.350 0.005 0.000 0.297 142 T C -2.270 172.139 174.700 -0.485 0.000 1.640 142 T CA -1.562 60.390 62.100 -0.246 0.000 1.631 142 T CB 1.330 70.119 68.868 -0.132 0.000 0.928 142 T HN -0.090 nan 8.240 nan 0.000 0.688 143 P HA -0.022 nan 4.420 nan 0.000 0.217 143 P C 0.763 177.690 177.300 -0.622 0.000 1.151 143 P CA 0.957 63.491 63.100 -0.942 0.000 0.828 143 P CB 0.355 31.646 31.700 -0.683 0.000 0.788 144 D N -0.426 119.767 120.400 -0.345 0.000 2.149 144 D HA -0.111 4.532 4.640 0.005 0.000 0.201 144 D C 2.215 178.393 176.300 -0.203 0.000 0.972 144 D CA 0.801 54.668 54.000 -0.222 0.000 0.835 144 D CB -0.418 40.294 40.800 -0.147 0.000 0.966 144 D HN 0.152 nan 8.370 nan 0.000 0.476 145 R N 0.819 121.203 120.500 -0.194 0.000 2.066 145 R HA -0.044 4.299 4.340 0.005 0.000 0.232 145 R C 2.097 178.310 176.300 -0.146 0.000 1.131 145 R CA 1.293 57.329 56.100 -0.107 0.000 0.955 145 R CB -0.149 30.142 30.300 -0.014 0.000 0.851 145 R HN 0.063 nan 8.270 nan 0.000 0.432 146 A N 1.480 124.046 122.820 -0.425 0.000 1.940 146 A HA -0.209 4.114 4.320 0.005 0.000 0.219 146 A C 2.114 179.566 177.584 -0.220 0.000 1.176 146 A CA 1.650 53.272 52.037 -0.691 0.000 0.631 146 A CB -0.489 17.670 19.000 -1.403 0.000 0.814 146 A HN 0.386 nan 8.150 nan 0.000 0.446 147 K N -0.483 119.828 120.400 -0.148 0.000 2.063 147 K HA -0.173 4.150 4.320 0.005 0.000 0.208 147 K C 2.328 178.941 176.600 0.022 0.000 1.048 147 K CA 1.508 57.824 56.287 0.049 0.000 0.928 147 K CB -0.163 32.349 32.500 0.020 0.000 0.713 147 K HN 0.476 nan 8.250 nan 0.000 0.442 148 R N -0.069 120.399 120.500 -0.052 0.000 2.066 148 R HA -0.090 4.253 4.340 0.005 0.000 0.232 148 R C 2.309 178.674 176.300 0.109 0.000 1.131 148 R CA 1.411 57.451 56.100 -0.100 0.000 0.955 148 R CB -0.342 29.730 30.300 -0.379 0.000 0.851 148 R HN 0.057 nan 8.270 nan 0.000 0.432 149 V N 1.493 121.530 119.914 0.205 0.000 2.343 149 V HA -0.226 3.897 4.120 0.005 0.000 0.247 149 V C 2.278 178.533 176.094 0.269 0.000 1.051 149 V CA 1.668 64.131 62.300 0.273 0.000 1.036 149 V CB -0.384 31.722 31.823 0.472 0.000 0.654 149 V HN 0.270 nan 8.190 nan 0.000 0.451 150 I N -0.090 120.698 120.570 0.362 0.000 2.226 150 I HA -0.238 3.935 4.170 0.005 0.000 0.245 150 I C 2.560 178.826 176.117 0.248 0.000 1.100 150 I CA 1.806 63.352 61.300 0.410 0.000 1.374 150 I CB -0.688 37.510 38.000 0.330 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N 0.230 114.868 114.554 0.140 0.000 2.759 151 T HA -0.180 4.173 4.350 0.005 0.000 0.269 151 T C 1.878 176.585 174.700 0.012 0.000 1.042 151 T CA 2.093 64.233 62.100 0.067 0.000 1.140 151 T CB -0.343 68.546 68.868 0.034 0.000 0.864 151 T HN 0.413 nan 8.240 nan 0.000 0.455 152 T N 1.375 115.924 114.554 -0.008 0.000 2.708 152 T HA -0.003 4.350 4.350 0.005 0.000 0.266 152 T C 1.623 176.178 174.700 -0.243 0.000 1.037 152 T CA 1.024 63.013 62.100 -0.186 0.000 1.146 152 T CB -0.594 68.134 68.868 -0.233 0.000 0.865 152 T HN 0.389 nan 8.240 nan 0.000 0.435 153 F N 1.098 120.993 119.950 -0.091 0.000 2.171 153 F HA -0.058 4.472 4.527 0.005 0.000 0.300 153 F C 2.796 178.470 175.800 -0.209 0.000 1.090 153 F CA 0.915 58.846 58.000 -0.115 0.000 1.293 153 F CB -0.102 38.931 39.000 0.056 0.000 1.013 153 F HN -0.019 nan 8.300 nan 0.000 0.486 154 R N 0.191 120.743 120.500 0.087 0.000 2.073 154 R HA -0.131 4.212 4.340 0.005 0.000 0.229 154 R C 2.040 178.219 176.300 -0.202 0.000 1.120 154 R CA 1.951 58.072 56.100 0.035 0.000 0.967 154 R CB -0.302 30.054 30.300 0.094 0.000 0.862 154 R HN 0.346 nan 8.270 nan 0.000 0.436 155 T N -4.707 109.706 114.554 -0.236 0.000 2.990 155 T HA 0.210 4.563 4.350 0.005 0.000 0.249 155 T C 1.270 175.752 174.700 -0.364 0.000 1.039 155 T CA 0.445 62.393 62.100 -0.253 0.000 1.036 155 T CB 0.683 69.468 68.868 -0.138 0.000 0.994 155 T HN 0.351 nan 8.240 nan 0.000 0.489 156 G N 2.091 110.622 108.800 -0.450 0.000 2.203 156 G HA2 -0.235 3.728 3.960 0.005 0.000 0.263 156 G HA3 -0.235 3.728 3.960 0.005 0.000 0.263 156 G C 0.244 174.897 174.900 -0.412 0.000 1.012 156 G CA 0.904 45.724 45.100 -0.468 0.000 0.749 156 G HN 1.245 nan 8.290 nan 0.000 0.512 157 T N -4.546 109.791 114.554 -0.361 0.000 2.927 157 T HA 0.588 4.941 4.350 0.005 0.000 0.286 157 T C 0.418 174.921 174.700 -0.329 0.000 1.040 157 T CA -0.593 61.336 62.100 -0.286 0.000 1.010 157 T CB 1.430 70.238 68.868 -0.100 0.000 1.177 157 T HN 0.289 nan 8.240 nan 0.000 0.546 158 W N 0.253 121.556 121.300 0.004 0.000 3.305 158 W HA 0.264 4.927 4.660 0.005 0.000 0.392 158 W C 0.812 177.389 176.519 0.096 0.000 1.121 158 W CA -0.600 56.783 57.345 0.064 0.000 1.909 158 W CB 0.085 29.566 29.460 0.035 0.000 1.065 158 W HN 0.746 nan 8.180 nan 0.000 0.714 159 D N 0.852 121.374 120.400 0.203 0.000 2.158 159 D HA -0.212 4.431 4.640 0.005 0.000 0.197 159 D C 2.228 178.591 176.300 0.106 0.000 0.995 159 D CA 1.693 55.770 54.000 0.128 0.000 0.846 159 D CB -0.414 40.419 40.800 0.056 0.000 0.941 159 D HN 0.179 nan 8.370 nan 0.000 0.456 160 A N -0.745 122.136 122.820 0.101 0.000 2.168 160 A HA -0.106 4.217 4.320 0.005 0.000 0.215 160 A C 1.022 178.462 177.584 -0.240 0.000 1.152 160 A CA 0.611 52.602 52.037 -0.077 0.000 0.716 160 A CB -0.487 18.424 19.000 -0.147 0.000 0.794 160 A HN 0.276 nan 8.150 nan 0.000 0.465 161 Y N -1.446 118.933 120.300 0.132 0.000 2.555 161 Y HA 0.424 4.977 4.550 0.005 0.000 0.259 161 Y C 0.608 176.535 175.900 0.045 0.000 1.179 161 Y CA 0.079 58.237 58.100 0.098 0.000 1.230 161 Y CB 0.482 39.028 38.460 0.143 0.000 1.146 161 Y HN 0.155 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.472 120.400 0.119 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.322 56.287 0.058 0.000 0.838 162 K CB 0.000 32.533 32.500 0.055 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543