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 2jfb_1_L DATA FIRST_RESID 13 DATA SEQUENCE YDGSKLRIGI LHARWNRKII DALVAGAVKR LQEFGVKEEN IIIETVPGSF DATA SEQUENCE ELPYGSKLFV EKQKRLGKPL DAIIPIGVLI KGSTMHFEYI CDSTTHQLMK DATA SEQUENCE LNFELGIPVI FGVLTCLTDE QAEARAGLIE GKMHNHGEDW GAAAVEMATK DATA SEQUENCE FN 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 13 Y HA 0.000 nan 4.550 nan 0.000 0.201 13 Y C 0.000 175.945 175.900 0.075 0.000 1.272 13 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 13 Y CB 0.000 38.322 38.460 -0.231 0.000 1.050 14 D N 1.999 122.501 120.400 0.171 0.000 2.338 14 D HA 0.376 5.015 4.640 -0.002 0.000 0.255 14 D C 0.674 177.036 176.300 0.103 0.000 1.237 14 D CA 0.542 54.622 54.000 0.135 0.000 0.883 14 D CB 1.199 42.047 40.800 0.079 0.000 1.087 14 D HN 0.817 nan 8.370 nan 0.000 0.485 15 G N 1.787 110.661 108.800 0.122 0.000 3.575 15 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.273 15 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.273 15 G C 1.231 176.175 174.900 0.073 0.000 1.053 15 G CA 0.183 45.329 45.100 0.076 0.000 0.803 15 G HN 0.452 nan 8.290 nan 0.000 0.528 16 S N 0.293 116.036 115.700 0.072 0.000 2.447 16 S HA 0.000 4.469 4.470 -0.002 0.000 0.233 16 S C 1.642 176.264 174.600 0.037 0.000 1.006 16 S CA 0.627 58.860 58.200 0.055 0.000 0.957 16 S CB -0.016 63.214 63.200 0.050 0.000 0.773 16 S HN 0.303 nan 8.310 nan 0.000 0.507 17 K N 0.676 121.094 120.400 0.030 0.000 2.410 17 K HA 0.377 4.695 4.320 -0.002 0.000 0.200 17 K C -0.424 176.183 176.600 0.012 0.000 1.023 17 K CA -0.094 56.204 56.287 0.018 0.000 1.149 17 K CB 0.110 32.618 32.500 0.014 0.000 0.859 17 K HN 0.394 nan 8.250 nan 0.000 0.514 18 L N 0.854 122.086 121.223 0.016 0.000 2.331 18 L HA 0.444 4.783 4.340 -0.002 0.000 0.275 18 L C -0.086 176.789 176.870 0.007 0.000 1.022 18 L CA -0.970 53.873 54.840 0.005 0.000 0.812 18 L CB 1.543 43.603 42.059 0.003 0.000 1.257 18 L HN -0.031 nan 8.230 nan 0.000 0.435 19 R N 3.072 123.567 120.500 -0.008 0.000 2.343 19 R HA 0.651 4.990 4.340 -0.002 0.000 0.320 19 R C -1.349 174.939 176.300 -0.019 0.000 0.956 19 R CA -0.429 55.665 56.100 -0.010 0.000 0.836 19 R CB 0.989 31.273 30.300 -0.027 0.000 1.151 19 R HN 0.583 nan 8.270 nan 0.000 0.450 20 I N 3.251 123.824 120.570 0.005 0.000 2.436 20 I HA 0.375 4.544 4.170 -0.002 0.000 0.289 20 I C 0.480 176.623 176.117 0.044 0.000 1.010 20 I CA -0.867 60.441 61.300 0.014 0.000 1.098 20 I CB 2.235 40.257 38.000 0.036 0.000 1.266 20 I HN 0.703 nan 8.210 nan 0.000 0.434 21 G N 6.656 115.477 108.800 0.035 0.000 2.367 21 G HA2 0.730 4.689 3.960 -0.002 0.000 0.314 21 G HA3 0.730 4.689 3.960 -0.002 0.000 0.314 21 G C -0.714 174.334 174.900 0.246 0.000 1.130 21 G CA -0.410 44.786 45.100 0.161 0.000 0.864 21 G HN 0.492 nan 8.290 nan 0.000 0.486 22 I N 1.580 122.335 120.570 0.309 0.000 2.389 22 I HA 0.283 4.452 4.170 -0.002 0.000 0.288 22 I C -0.930 175.281 176.117 0.156 0.000 0.999 22 I CA -0.669 60.762 61.300 0.220 0.000 1.129 22 I CB 2.039 40.155 38.000 0.193 0.000 1.288 22 I HN 0.214 nan 8.210 nan 0.000 0.444 23 L N 8.360 129.638 121.223 0.093 0.000 2.316 23 L HA 0.493 4.832 4.340 -0.002 0.000 0.280 23 L C -0.716 176.139 176.870 -0.026 0.000 1.006 23 L CA -0.031 54.756 54.840 -0.089 0.000 0.836 23 L CB 0.645 42.653 42.059 -0.086 0.000 1.221 23 L HN 0.636 nan 8.230 nan 0.000 0.418 24 H N 3.529 122.553 119.070 -0.076 0.000 2.622 24 H HA 0.918 5.473 4.556 -0.002 0.000 0.363 24 H C -0.426 174.870 175.328 -0.054 0.000 1.151 24 H CA -0.554 55.468 56.048 -0.044 0.000 1.184 24 H CB 1.173 30.932 29.762 -0.005 0.000 1.643 24 H HN 0.720 nan 8.280 nan 0.000 0.531 25 A N 2.032 124.900 122.820 0.081 0.000 2.346 25 A HA 0.293 4.612 4.320 -0.002 0.000 0.252 25 A C 0.903 178.556 177.584 0.115 0.000 1.089 25 A CA -0.661 51.395 52.037 0.030 0.000 0.797 25 A CB 0.353 19.404 19.000 0.084 0.000 1.047 25 A HN 0.939 nan 8.150 nan 0.000 0.494 26 R N -0.614 119.883 120.500 -0.006 0.000 2.308 26 R HA 0.028 4.366 4.340 -0.002 0.000 0.202 26 R C -0.564 175.807 176.300 0.119 0.000 0.898 26 R CA -0.259 55.862 56.100 0.035 0.000 1.046 26 R CB 0.219 30.475 30.300 -0.073 0.000 1.026 26 R HN 0.751 nan 8.270 nan 0.000 0.512 27 W N 2.869 124.212 121.300 0.073 0.000 2.251 27 W HA 0.073 4.732 4.660 -0.002 0.000 0.327 27 W C 0.363 176.921 176.519 0.065 0.000 1.361 27 W CA -0.215 57.169 57.345 0.066 0.000 1.234 27 W CB -0.057 29.448 29.460 0.076 0.000 1.212 27 W HN 0.208 nan 8.180 nan 0.000 0.557 28 N N 1.738 120.609 118.700 0.284 0.000 2.746 28 N HA -0.234 4.505 4.740 -0.002 0.000 0.250 28 N C 1.152 176.738 175.510 0.127 0.000 1.055 28 N CA 0.771 53.915 53.050 0.157 0.000 0.699 28 N CB -1.079 37.485 38.487 0.128 0.000 0.919 28 N HN 0.361 nan 8.380 nan 0.000 0.548 29 R N 1.502 122.075 120.500 0.122 0.000 2.127 29 R HA -0.029 4.310 4.340 -0.002 0.000 0.238 29 R C 2.052 178.380 176.300 0.047 0.000 1.134 29 R CA 1.962 58.114 56.100 0.087 0.000 0.975 29 R CB -0.095 30.255 30.300 0.083 0.000 0.865 29 R HN 0.520 nan 8.270 nan 0.000 0.447 30 K N -0.151 120.276 120.400 0.044 0.000 2.032 30 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 30 K C 1.803 178.413 176.600 0.017 0.000 1.048 30 K CA 1.991 58.292 56.287 0.025 0.000 0.927 30 K CB -0.140 32.374 32.500 0.023 0.000 0.712 30 K HN 0.224 nan 8.250 nan 0.000 0.441 31 I N 0.742 121.329 120.570 0.029 0.000 2.406 31 I HA -0.211 3.958 4.170 -0.002 0.000 0.249 31 I C 2.145 178.278 176.117 0.027 0.000 1.122 31 I CA 0.324 61.639 61.300 0.025 0.000 1.431 31 I CB -0.159 37.862 38.000 0.036 0.000 1.087 31 I HN 0.132 nan 8.210 nan 0.000 0.424 32 I N 1.241 121.832 120.570 0.036 0.000 2.163 32 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 32 I C 2.139 178.207 176.117 -0.082 0.000 1.085 32 I CA 1.862 63.167 61.300 0.008 0.000 1.347 32 I CB -1.117 36.905 38.000 0.037 0.000 1.044 32 I HN 0.281 nan 8.210 nan 0.000 0.408 33 D N 0.984 121.331 120.400 -0.087 0.000 2.149 33 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 33 D C 2.232 178.496 176.300 -0.061 0.000 0.990 33 D CA 1.500 55.437 54.000 -0.106 0.000 0.839 33 D CB -0.084 40.681 40.800 -0.058 0.000 0.948 33 D HN 0.332 nan 8.370 nan 0.000 0.460 34 A N 0.375 123.176 122.820 -0.032 0.000 1.930 34 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 34 A C 2.354 179.925 177.584 -0.021 0.000 1.175 34 A CA 0.823 52.847 52.037 -0.022 0.000 0.627 34 A CB -0.613 18.376 19.000 -0.018 0.000 0.815 34 A HN 0.199 nan 8.150 nan 0.000 0.443 35 L N -0.863 120.358 121.223 -0.004 0.000 2.072 35 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 35 L C 2.479 179.385 176.870 0.060 0.000 1.079 35 L CA 0.706 55.562 54.840 0.027 0.000 0.752 35 L CB -0.504 41.648 42.059 0.154 0.000 0.906 35 L HN 0.207 nan 8.230 nan 0.000 0.436 36 V N 0.288 120.213 119.914 0.018 0.000 2.343 36 V HA -0.302 3.816 4.120 -0.002 0.000 0.247 36 V C 2.772 178.877 176.094 0.018 0.000 1.051 36 V CA 1.881 64.183 62.300 0.005 0.000 1.036 36 V CB -0.882 30.851 31.823 -0.150 0.000 0.654 36 V HN 0.481 nan 8.190 nan 0.000 0.451 37 A N 0.372 123.188 122.820 -0.006 0.000 1.972 37 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 37 A C 2.382 179.974 177.584 0.014 0.000 1.169 37 A CA 1.886 53.925 52.037 0.003 0.000 0.635 37 A CB -1.067 17.928 19.000 -0.008 0.000 0.810 37 A HN 0.543 nan 8.150 nan 0.000 0.446 38 G N -0.745 108.059 108.800 0.007 0.000 2.408 38 G HA2 0.082 4.041 3.960 -0.002 0.000 0.217 38 G HA3 0.082 4.041 3.960 -0.002 0.000 0.217 38 G C 1.680 176.600 174.900 0.033 0.000 1.150 38 G CA 1.232 46.333 45.100 0.000 0.000 0.776 38 G HN 0.738 nan 8.290 nan 0.000 0.542 39 A N 0.209 123.071 122.820 0.070 0.000 1.897 39 A HA 0.150 4.469 4.320 -0.002 0.000 0.215 39 A C 2.567 180.218 177.584 0.112 0.000 1.181 39 A CA 1.592 53.704 52.037 0.124 0.000 0.620 39 A CB -0.582 18.530 19.000 0.187 0.000 0.821 39 A HN 0.213 nan 8.150 nan 0.000 0.443 40 V N 0.512 120.479 119.914 0.087 0.000 2.343 40 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 40 V C 2.545 178.679 176.094 0.066 0.000 1.051 40 V CA 2.360 64.707 62.300 0.077 0.000 1.036 40 V CB -0.638 31.221 31.823 0.059 0.000 0.654 40 V HN 0.655 nan 8.190 nan 0.000 0.451 41 K N 0.062 120.491 120.400 0.049 0.000 2.026 41 K HA -0.248 4.071 4.320 -0.002 0.000 0.208 41 K C 2.390 179.012 176.600 0.037 0.000 1.048 41 K CA 1.832 58.138 56.287 0.031 0.000 0.929 41 K CB -0.085 32.423 32.500 0.013 0.000 0.713 41 K HN 0.206 nan 8.250 nan 0.000 0.439 42 R N 0.454 120.996 120.500 0.070 0.000 2.075 42 R HA -0.049 4.290 4.340 -0.002 0.000 0.232 42 R C 2.208 178.642 176.300 0.223 0.000 1.126 42 R CA 0.863 57.033 56.100 0.115 0.000 0.963 42 R CB -0.516 29.892 30.300 0.180 0.000 0.858 42 R HN 0.130 nan 8.270 nan 0.000 0.435 43 L N 0.937 122.284 121.223 0.205 0.000 1.990 43 L HA -0.206 4.133 4.340 -0.002 0.000 0.213 43 L C 2.169 179.140 176.870 0.168 0.000 1.072 43 L CA 1.891 56.856 54.840 0.208 0.000 0.755 43 L CB -0.859 41.285 42.059 0.141 0.000 0.889 43 L HN 0.310 nan 8.230 nan 0.000 0.432 44 Q N -1.047 118.813 119.800 0.099 0.000 2.170 44 Q HA -0.215 4.124 4.340 -0.002 0.000 0.203 44 Q C 2.017 178.036 176.000 0.031 0.000 0.976 44 Q CA 1.429 57.268 55.803 0.060 0.000 0.858 44 Q CB -0.070 28.690 28.738 0.036 0.000 0.907 44 Q HN 0.589 nan 8.270 nan 0.000 0.433 45 E N -0.497 119.696 120.200 -0.011 0.000 2.285 45 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 45 E C 0.881 177.359 176.600 -0.203 0.000 0.997 45 E CA 0.485 56.802 56.400 -0.137 0.000 0.845 45 E CB 0.157 29.713 29.700 -0.240 0.000 0.782 45 E HN 0.314 nan 8.360 nan 0.000 0.491 46 F N -0.706 119.266 119.950 0.036 0.000 2.765 46 F HA 0.196 4.722 4.527 -0.001 0.000 0.302 46 F C 1.570 177.393 175.800 0.038 0.000 1.111 46 F CA 0.349 58.377 58.000 0.046 0.000 1.359 46 F CB 1.140 40.182 39.000 0.069 0.000 1.097 46 F HN 0.098 nan 8.300 nan 0.000 0.577 47 G N -0.188 108.707 108.800 0.160 0.000 2.218 47 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.216 47 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.216 47 G C 0.134 175.090 174.900 0.092 0.000 0.994 47 G CA -0.121 45.042 45.100 0.105 0.000 0.637 47 G HN 0.020 nan 8.290 nan 0.000 0.505 48 V N 2.453 122.436 119.914 0.115 0.000 2.509 48 V HA 0.171 4.290 4.120 -0.002 0.000 0.297 48 V C 1.186 177.319 176.094 0.065 0.000 1.014 48 V CA 0.613 62.964 62.300 0.086 0.000 1.127 48 V CB 0.591 32.472 31.823 0.096 0.000 0.925 48 V HN 0.402 nan 8.190 nan 0.000 0.480 49 K N 3.739 124.169 120.400 0.050 0.000 2.258 49 K HA 0.133 4.452 4.320 -0.002 0.000 0.264 49 K C 0.865 177.490 176.600 0.042 0.000 1.007 49 K CA -0.360 55.951 56.287 0.040 0.000 0.941 49 K CB 0.774 33.292 32.500 0.031 0.000 0.966 49 K HN 0.595 nan 8.250 nan 0.000 0.480 50 E N 1.379 121.601 120.200 0.037 0.000 2.150 50 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 50 E C 1.441 178.064 176.600 0.039 0.000 0.985 50 E CA 1.136 57.560 56.400 0.039 0.000 0.814 50 E CB 0.072 29.792 29.700 0.033 0.000 0.752 50 E HN 0.583 nan 8.360 nan 0.000 0.466 51 E N 0.394 120.614 120.200 0.033 0.000 2.478 51 E HA -0.119 4.230 4.350 -0.002 0.000 0.198 51 E C 0.385 177.005 176.600 0.033 0.000 1.046 51 E CA 0.662 57.081 56.400 0.032 0.000 0.870 51 E CB -0.055 29.659 29.700 0.024 0.000 0.818 51 E HN 0.166 nan 8.360 nan 0.000 0.527 52 N N 0.686 119.407 118.700 0.035 0.000 2.238 52 N HA 0.233 4.972 4.740 -0.002 0.000 0.222 52 N C -0.329 175.207 175.510 0.044 0.000 1.133 52 N CA 0.013 53.083 53.050 0.032 0.000 0.854 52 N CB 0.831 39.333 38.487 0.025 0.000 1.041 52 N HN 0.218 nan 8.380 nan 0.000 0.510 53 I N 2.299 122.905 120.570 0.059 0.000 2.388 53 I HA 0.277 4.446 4.170 -0.002 0.000 0.281 53 I C -0.460 175.718 176.117 0.103 0.000 1.046 53 I CA -0.505 60.843 61.300 0.080 0.000 1.187 53 I CB 0.935 38.983 38.000 0.080 0.000 1.351 53 I HN -0.257 nan 8.210 nan 0.000 0.472 54 I N 6.930 127.583 120.570 0.137 0.000 2.342 54 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 54 I C 0.079 176.353 176.117 0.262 0.000 1.010 54 I CA -0.408 61.018 61.300 0.212 0.000 1.308 54 I CB 1.028 39.196 38.000 0.281 0.000 1.400 54 I HN 0.416 nan 8.210 nan 0.000 0.488 55 I N 5.376 126.042 120.570 0.160 0.000 2.389 55 I HA 0.365 4.534 4.170 -0.002 0.000 0.288 55 I C -0.083 175.979 176.117 -0.091 0.000 0.999 55 I CA -0.413 60.938 61.300 0.084 0.000 1.129 55 I CB 1.936 40.011 38.000 0.125 0.000 1.288 55 I HN 0.507 nan 8.210 nan 0.000 0.444 56 E N 3.884 123.878 120.200 -0.343 0.000 2.392 56 E HA 0.661 5.010 4.350 -0.002 0.000 0.269 56 E C -0.943 175.313 176.600 -0.574 0.000 0.924 56 E CA -0.541 55.541 56.400 -0.529 0.000 0.784 56 E CB 2.012 31.130 29.700 -0.970 0.000 1.292 56 E HN 0.595 nan 8.360 nan 0.000 0.447 57 T N -1.138 113.114 114.554 -0.503 0.000 2.924 57 T HA 0.803 5.152 4.350 -0.002 0.000 0.291 57 T C -0.382 174.111 174.700 -0.345 0.000 1.045 57 T CA -0.468 61.317 62.100 -0.525 0.000 1.015 57 T CB 1.008 69.606 68.868 -0.451 0.000 1.103 57 T HN 0.571 nan 8.240 nan 0.000 0.496 58 V N -1.083 118.658 119.914 -0.287 0.000 3.040 58 V HA 0.622 4.741 4.120 -0.002 0.000 0.312 58 V C -2.398 173.564 176.094 -0.220 0.000 1.115 58 V CA -2.561 59.617 62.300 -0.202 0.000 0.998 58 V CB 1.303 33.041 31.823 -0.141 0.000 1.042 58 V HN 0.590 nan 8.190 nan 0.000 0.433 59 P HA 0.094 nan 4.420 nan 0.000 0.211 59 P C 0.688 177.621 177.300 -0.612 0.000 1.179 59 P CA 2.116 64.973 63.100 -0.406 0.000 0.910 59 P CB 0.001 31.485 31.700 -0.361 0.000 0.785 60 G N -2.512 106.019 108.800 -0.449 0.000 3.042 60 G HA2 0.345 4.303 3.960 -0.002 0.000 0.278 60 G HA3 0.345 4.303 3.960 -0.002 0.000 0.278 60 G C 0.659 175.606 174.900 0.079 0.000 1.371 60 G CA -0.145 44.796 45.100 -0.265 0.000 1.009 60 G HN -0.124 nan 8.290 nan 0.000 0.523 61 S N -0.861 115.003 115.700 0.273 0.000 2.428 61 S HA -0.057 4.412 4.470 -0.002 0.000 0.230 61 S C 1.764 176.472 174.600 0.179 0.000 1.014 61 S CA 0.735 59.052 58.200 0.195 0.000 0.957 61 S CB -0.307 63.017 63.200 0.207 0.000 0.784 61 S HN 0.436 nan 8.310 nan 0.000 0.499 62 F N 2.263 122.284 119.950 0.119 0.000 2.293 62 F HA -0.064 4.462 4.527 -0.002 0.000 0.300 62 F C 1.794 177.636 175.800 0.070 0.000 1.086 62 F CA 1.079 59.134 58.000 0.091 0.000 1.375 62 F CB 0.041 39.108 39.000 0.112 0.000 1.045 62 F HN 0.114 nan 8.300 nan 0.000 0.516 63 E N 0.003 120.326 120.200 0.205 0.000 2.481 63 E HA 0.002 4.351 4.350 -0.002 0.000 0.195 63 E C 2.070 178.698 176.600 0.045 0.000 1.047 63 E CA 0.173 56.650 56.400 0.128 0.000 0.867 63 E CB -0.157 29.593 29.700 0.083 0.000 0.858 63 E HN 0.428 nan 8.360 nan 0.000 0.513 64 L N 0.749 121.978 121.223 0.009 0.000 2.017 64 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 64 L C -0.698 176.169 176.870 -0.006 0.000 1.073 64 L CA 1.384 56.215 54.840 -0.015 0.000 0.745 64 L CB -1.228 40.815 42.059 -0.028 0.000 0.894 64 L HN 0.169 nan 8.230 nan 0.000 0.432 65 P HA -0.222 nan 4.420 nan 0.000 0.214 65 P C 1.342 178.690 177.300 0.079 0.000 1.162 65 P CA 1.432 64.539 63.100 0.011 0.000 0.879 65 P CB -0.101 31.576 31.700 -0.040 0.000 0.786 66 Y N 0.575 120.849 120.300 -0.042 0.000 2.263 66 Y HA 0.019 4.567 4.550 -0.002 0.000 0.292 66 Y C 2.455 178.361 175.900 0.010 0.000 1.130 66 Y CA 1.627 59.722 58.100 -0.010 0.000 1.179 66 Y CB -1.159 37.300 38.460 -0.001 0.000 0.998 66 Y HN -0.142 nan 8.280 nan 0.000 0.532 67 G N -1.097 107.699 108.800 -0.007 0.000 2.442 67 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.219 67 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.219 67 G C 1.910 176.788 174.900 -0.035 0.000 1.141 67 G CA 1.184 46.241 45.100 -0.072 0.000 0.763 67 G HN 0.423 nan 8.290 nan 0.000 0.554 68 S N 0.052 115.757 115.700 0.009 0.000 2.368 68 S HA -0.053 4.416 4.470 -0.002 0.000 0.225 68 S C 2.251 176.866 174.600 0.024 0.000 1.030 68 S CA 1.159 59.404 58.200 0.073 0.000 0.999 68 S CB -0.184 63.044 63.200 0.047 0.000 0.844 68 S HN 0.280 nan 8.310 nan 0.000 0.459 69 K N 1.263 121.628 120.400 -0.059 0.000 2.026 69 K HA 0.002 4.321 4.320 -0.002 0.000 0.208 69 K C 2.007 178.510 176.600 -0.162 0.000 1.048 69 K CA 1.117 57.341 56.287 -0.105 0.000 0.929 69 K CB -0.508 31.930 32.500 -0.103 0.000 0.713 69 K HN 0.347 nan 8.250 nan 0.000 0.439 70 L N -0.037 121.019 121.223 -0.279 0.000 2.093 70 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 70 L C 2.474 179.336 176.870 -0.013 0.000 1.085 70 L CA 0.740 55.450 54.840 -0.216 0.000 0.755 70 L CB -0.454 41.421 42.059 -0.308 0.000 0.904 70 L HN 0.087 nan 8.230 nan 0.000 0.435 71 F N 0.309 120.170 119.950 -0.149 0.000 2.146 71 F HA -0.145 4.380 4.527 -0.002 0.000 0.298 71 F C 2.242 177.995 175.800 -0.077 0.000 1.096 71 F CA 1.196 59.136 58.000 -0.099 0.000 1.275 71 F CB -0.471 38.477 39.000 -0.088 0.000 1.008 71 F HN -0.247 nan 8.300 nan 0.000 0.480 72 V N 0.396 120.225 119.914 -0.141 0.000 2.358 72 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 72 V C 2.445 178.448 176.094 -0.151 0.000 1.047 72 V CA 2.026 64.192 62.300 -0.224 0.000 1.035 72 V CB -0.557 31.180 31.823 -0.144 0.000 0.658 72 V HN 0.207 nan 8.190 nan 0.000 0.452 73 E N 0.051 120.195 120.200 -0.093 0.000 2.150 73 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 73 E C 2.166 178.734 176.600 -0.054 0.000 0.985 73 E CA 1.050 57.410 56.400 -0.066 0.000 0.814 73 E CB -0.224 29.444 29.700 -0.054 0.000 0.752 73 E HN 0.565 nan 8.360 nan 0.000 0.466 74 K N 0.553 120.930 120.400 -0.039 0.000 2.057 74 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 74 K C 2.027 178.605 176.600 -0.036 0.000 1.050 74 K CA 0.948 57.229 56.287 -0.010 0.000 0.935 74 K CB 0.207 32.739 32.500 0.054 0.000 0.715 74 K HN -0.050 nan 8.250 nan 0.000 0.439 75 Q N 0.773 120.511 119.800 -0.102 0.000 2.167 75 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 75 Q C 1.843 177.786 176.000 -0.095 0.000 0.970 75 Q CA 1.295 57.019 55.803 -0.132 0.000 0.855 75 Q CB 0.012 28.582 28.738 -0.279 0.000 0.911 75 Q HN 0.335 nan 8.270 nan 0.000 0.438 76 K N 0.351 120.697 120.400 -0.089 0.000 2.025 76 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 76 K C 2.125 178.700 176.600 -0.041 0.000 1.049 76 K CA 0.830 57.079 56.287 -0.063 0.000 0.933 76 K CB -0.046 32.419 32.500 -0.058 0.000 0.714 76 K HN 0.080 nan 8.250 nan 0.000 0.438 77 R N 0.344 120.824 120.500 -0.034 0.000 2.189 77 R HA -0.069 4.270 4.340 -0.002 0.000 0.223 77 R C 1.867 178.158 176.300 -0.016 0.000 1.092 77 R CA 0.556 56.643 56.100 -0.020 0.000 0.989 77 R CB -0.074 30.217 30.300 -0.014 0.000 0.876 77 R HN 0.060 nan 8.270 nan 0.000 0.457 78 L N -0.713 120.498 121.223 -0.020 0.000 2.509 78 L HA 0.178 4.517 4.340 -0.002 0.000 0.222 78 L C 1.185 178.046 176.870 -0.016 0.000 1.123 78 L CA 1.334 56.166 54.840 -0.013 0.000 0.856 78 L CB 0.253 42.306 42.059 -0.010 0.000 0.985 78 L HN 0.407 nan 8.230 nan 0.000 0.456 79 G N -0.718 108.069 108.800 -0.023 0.000 2.157 79 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.248 79 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.248 79 G C 0.379 175.263 174.900 -0.026 0.000 0.979 79 G CA 0.170 45.257 45.100 -0.021 0.000 0.650 79 G HN 0.243 nan 8.290 nan 0.000 0.529 80 K N 1.138 121.516 120.400 -0.036 0.000 2.682 80 K HA 0.327 4.646 4.320 -0.002 0.000 0.189 80 K C -2.753 173.803 176.600 -0.073 0.000 1.062 80 K CA -1.548 54.713 56.287 -0.043 0.000 0.997 80 K CB 2.422 34.903 32.500 -0.032 0.000 1.405 80 K HN 0.303 nan 8.250 nan 0.000 0.588 81 P HA 0.151 nan 4.420 nan 0.000 0.272 81 P C -0.020 177.213 177.300 -0.111 0.000 1.223 81 P CA -0.340 62.702 63.100 -0.097 0.000 0.784 81 P CB 1.006 32.663 31.700 -0.071 0.000 0.923 82 L N 2.448 123.578 121.223 -0.154 0.000 2.326 82 L HA 0.210 4.549 4.340 -0.002 0.000 0.278 82 L C 1.435 178.244 176.870 -0.102 0.000 1.092 82 L CA -0.162 54.587 54.840 -0.151 0.000 0.810 82 L CB 0.459 42.377 42.059 -0.234 0.000 1.153 82 L HN 0.311 nan 8.230 nan 0.000 0.439 83 D N 1.889 122.245 120.400 -0.074 0.000 2.305 83 D HA 0.195 4.834 4.640 -0.002 0.000 0.206 83 D C 0.363 176.628 176.300 -0.058 0.000 0.974 83 D CA 0.556 54.522 54.000 -0.057 0.000 0.871 83 D CB 0.979 41.755 40.800 -0.040 0.000 0.947 83 D HN 0.592 nan 8.370 nan 0.000 0.516 84 A N 0.314 123.099 122.820 -0.059 0.000 2.608 84 A HA 0.607 4.926 4.320 -0.002 0.000 0.292 84 A C -1.754 175.808 177.584 -0.037 0.000 1.066 84 A CA -0.607 51.401 52.037 -0.049 0.000 0.676 84 A CB 1.419 20.396 19.000 -0.038 0.000 1.277 84 A HN 0.063 nan 8.150 nan 0.000 0.413 85 I N 0.874 121.431 120.570 -0.022 0.000 2.608 85 I HA 0.656 4.825 4.170 -0.002 0.000 0.295 85 I C -1.468 174.664 176.117 0.024 0.000 1.049 85 I CA -1.183 60.127 61.300 0.016 0.000 1.063 85 I CB 1.676 39.688 38.000 0.020 0.000 1.248 85 I HN 0.548 nan 8.210 nan 0.000 0.424 86 I N 8.670 129.274 120.570 0.055 0.000 2.460 86 I HA 0.338 4.507 4.170 -0.002 0.000 0.277 86 I C -2.413 173.702 176.117 -0.003 0.000 1.057 86 I CA -1.830 59.482 61.300 0.019 0.000 1.179 86 I CB 0.975 39.026 38.000 0.085 0.000 1.329 86 I HN 0.281 nan 8.210 nan 0.000 0.478 87 P HA 0.288 nan 4.420 nan 0.000 0.276 87 P C -0.515 176.666 177.300 -0.198 0.000 1.253 87 P CA 0.163 63.210 63.100 -0.088 0.000 0.766 87 P CB 0.564 32.212 31.700 -0.087 0.000 0.845 88 I N 3.127 123.640 120.570 -0.095 0.000 2.406 88 I HA 0.666 4.835 4.170 -0.002 0.000 0.290 88 I C 0.656 176.754 176.117 -0.031 0.000 0.999 88 I CA -0.231 61.009 61.300 -0.100 0.000 1.124 88 I CB 2.152 40.199 38.000 0.078 0.000 1.289 88 I HN 0.363 nan 8.210 nan 0.000 0.441 89 G N 4.743 113.491 108.800 -0.085 0.000 2.706 89 G HA2 0.629 4.588 3.960 -0.002 0.000 0.297 89 G HA3 0.629 4.588 3.960 -0.002 0.000 0.297 89 G C -1.689 173.235 174.900 0.041 0.000 1.403 89 G CA -0.407 44.700 45.100 0.012 0.000 0.954 89 G HN 0.276 nan 8.290 nan 0.000 0.500 90 V N 1.988 121.974 119.914 0.120 0.000 2.350 90 V HA 0.471 4.590 4.120 -0.002 0.000 0.285 90 V C -0.292 175.906 176.094 0.173 0.000 1.014 90 V CA -0.496 61.882 62.300 0.130 0.000 0.831 90 V CB 1.114 33.010 31.823 0.122 0.000 1.000 90 V HN 0.578 nan 8.190 nan 0.000 0.433 91 L N 6.201 127.543 121.223 0.199 0.000 2.305 91 L HA 0.599 4.938 4.340 -0.002 0.000 0.284 91 L C -0.709 176.377 176.870 0.360 0.000 1.013 91 L CA -0.365 54.659 54.840 0.307 0.000 0.819 91 L CB 1.633 43.879 42.059 0.311 0.000 1.227 91 L HN 0.405 nan 8.230 nan 0.000 0.417 92 I N 2.936 123.619 120.570 0.189 0.000 2.404 92 I HA 0.283 4.452 4.170 -0.002 0.000 0.293 92 I C 0.192 176.101 176.117 -0.346 0.000 0.992 92 I CA -1.121 60.129 61.300 -0.083 0.000 1.149 92 I CB 1.545 39.500 38.000 -0.075 0.000 1.315 92 I HN 0.447 nan 8.210 nan 0.000 0.446 93 K N 4.207 124.033 120.400 -0.956 0.000 2.472 93 K HA 0.321 4.640 4.320 -0.002 0.000 0.280 93 K C 0.290 176.682 176.600 -0.347 0.000 1.028 93 K CA 0.321 56.019 56.287 -0.982 0.000 1.045 93 K CB 0.382 32.305 32.500 -0.961 0.000 0.902 93 K HN 0.837 nan 8.250 nan 0.000 0.478 94 G N 1.550 110.254 108.800 -0.160 0.000 2.940 94 G HA2 0.140 4.099 3.960 -0.002 0.000 0.164 94 G HA3 0.140 4.099 3.960 -0.002 0.000 0.164 94 G C 0.141 175.009 174.900 -0.053 0.000 1.326 94 G CA -0.346 44.703 45.100 -0.085 0.000 1.020 94 G HN 0.581 nan 8.290 nan 0.000 0.586 95 S N -0.700 114.982 115.700 -0.030 0.000 2.458 95 S HA 0.089 4.558 4.470 -0.002 0.000 0.223 95 S C 1.506 176.118 174.600 0.020 0.000 1.019 95 S CA 1.076 59.268 58.200 -0.013 0.000 0.937 95 S CB -0.149 63.040 63.200 -0.019 0.000 0.788 95 S HN 0.924 nan 8.310 nan 0.000 0.511 96 T N -0.519 114.064 114.554 0.047 0.000 2.880 96 T HA 0.392 4.740 4.350 -0.002 0.000 0.279 96 T C 0.866 175.655 174.700 0.148 0.000 0.990 96 T CA -0.677 61.478 62.100 0.092 0.000 0.938 96 T CB 0.426 69.352 68.868 0.098 0.000 1.206 96 T HN -0.133 nan 8.240 nan 0.000 0.573 97 M N 0.405 120.121 119.600 0.192 0.000 2.561 97 M HA 0.070 4.549 4.480 -0.002 0.000 0.238 97 M C 1.839 178.317 176.300 0.296 0.000 1.131 97 M CA 0.357 55.791 55.300 0.222 0.000 1.046 97 M CB -1.627 31.149 32.600 0.293 0.000 1.532 97 M HN 0.816 nan 8.290 nan 0.000 0.497 98 H N 0.475 119.669 119.070 0.206 0.000 2.289 98 H HA -0.261 4.294 4.556 -0.002 0.000 0.294 98 H C 1.891 177.339 175.328 0.200 0.000 1.095 98 H CA 2.333 58.498 56.048 0.195 0.000 1.256 98 H CB -0.380 29.447 29.762 0.108 0.000 1.359 98 H HN 0.361 nan 8.280 nan 0.000 0.487 99 F N 1.840 121.852 119.950 0.103 0.000 2.063 99 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 99 F C 2.352 178.127 175.800 -0.041 0.000 1.109 99 F CA 2.256 60.273 58.000 0.029 0.000 1.212 99 F CB -0.359 38.667 39.000 0.044 0.000 0.973 99 F HN 0.178 nan 8.300 nan 0.000 0.480 100 E N -0.783 119.328 120.200 -0.148 0.000 2.110 100 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 100 E C 1.916 178.255 176.600 -0.434 0.000 0.988 100 E CA 1.993 58.157 56.400 -0.394 0.000 0.804 100 E CB -0.509 28.947 29.700 -0.406 0.000 0.745 100 E HN 0.626 nan 8.360 nan 0.000 0.458 101 Y N -0.626 119.617 120.300 -0.095 0.000 2.448 101 Y HA 0.018 4.567 4.550 -0.002 0.000 0.289 101 Y C 1.872 177.746 175.900 -0.043 0.000 1.114 101 Y CA 0.181 58.249 58.100 -0.054 0.000 1.235 101 Y CB 0.055 38.502 38.460 -0.022 0.000 1.045 101 Y HN 0.047 nan 8.280 nan 0.000 0.554 102 I N -1.179 119.386 120.570 -0.009 0.000 2.252 102 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 102 I C 2.200 178.316 176.117 -0.002 0.000 1.102 102 I CA 0.985 62.309 61.300 0.039 0.000 1.385 102 I CB -1.424 36.523 38.000 -0.089 0.000 1.064 102 I HN 0.273 nan 8.210 nan 0.000 0.414 103 C N 0.717 119.913 119.300 -0.172 0.000 2.432 103 C HA -0.183 4.276 4.460 -0.002 0.000 0.277 103 C C 2.658 177.609 174.990 -0.065 0.000 1.249 103 C CA 1.003 59.913 59.018 -0.180 0.000 1.725 103 C CB -0.875 26.594 27.740 -0.450 0.000 2.028 103 C HN 0.518 nan 8.230 nan 0.000 0.477 104 D N 1.193 121.562 120.400 -0.051 0.000 2.084 104 D HA -0.113 4.526 4.640 -0.002 0.000 0.194 104 D C 2.325 178.725 176.300 0.167 0.000 0.990 104 D CA 2.197 56.232 54.000 0.059 0.000 0.826 104 D CB -0.139 40.700 40.800 0.065 0.000 0.971 104 D HN 0.560 nan 8.370 nan 0.000 0.453 105 S N -1.493 114.281 115.700 0.123 0.000 2.387 105 S HA -0.099 4.370 4.470 -0.002 0.000 0.226 105 S C 2.099 176.702 174.600 0.005 0.000 1.026 105 S CA 1.467 59.719 58.200 0.086 0.000 0.972 105 S CB -0.794 62.465 63.200 0.099 0.000 0.814 105 S HN 0.191 nan 8.310 nan 0.000 0.477 106 T N 2.492 117.034 114.554 -0.020 0.000 2.708 106 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 106 T C 2.017 176.750 174.700 0.055 0.000 1.037 106 T CA 1.966 64.045 62.100 -0.035 0.000 1.146 106 T CB -1.052 67.817 68.868 0.002 0.000 0.865 106 T HN 0.566 nan 8.240 nan 0.000 0.435 107 T N 0.964 115.562 114.554 0.074 0.000 2.684 107 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 107 T C 1.770 176.390 174.700 -0.132 0.000 1.036 107 T CA 1.572 63.656 62.100 -0.028 0.000 1.148 107 T CB -0.489 68.230 68.868 -0.249 0.000 0.863 107 T HN 0.543 nan 8.240 nan 0.000 0.436 108 H N 0.593 119.625 119.070 -0.063 0.000 2.353 108 H HA -0.009 4.546 4.556 -0.002 0.000 0.300 108 H C 2.726 178.036 175.328 -0.030 0.000 1.090 108 H CA 1.244 57.259 56.048 -0.055 0.000 1.327 108 H CB 0.062 29.795 29.762 -0.048 0.000 1.383 108 H HN 0.134 nan 8.280 nan 0.000 0.508 109 Q N 0.237 120.089 119.800 0.086 0.000 2.123 109 Q HA -0.064 4.275 4.340 -0.002 0.000 0.199 109 Q C 2.508 178.536 176.000 0.047 0.000 0.966 109 Q CA 0.853 56.681 55.803 0.041 0.000 0.845 109 Q CB -0.143 28.582 28.738 -0.023 0.000 0.907 109 Q HN 0.505 nan 8.270 nan 0.000 0.439 110 L N -0.107 121.144 121.223 0.048 0.000 2.056 110 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 110 L C 2.462 179.368 176.870 0.060 0.000 1.078 110 L CA 0.981 55.860 54.840 0.064 0.000 0.749 110 L CB -0.461 41.673 42.059 0.124 0.000 0.901 110 L HN 0.246 nan 8.230 nan 0.000 0.433 111 M N 0.386 120.007 119.600 0.036 0.000 2.080 111 M HA -0.236 4.243 4.480 -0.002 0.000 0.260 111 M C 2.150 178.550 176.300 0.167 0.000 1.068 111 M CA 1.895 57.222 55.300 0.045 0.000 1.109 111 M CB -0.355 32.224 32.600 -0.035 0.000 1.342 111 M HN -0.081 nan 8.290 nan 0.000 0.405 112 K N -0.694 119.801 120.400 0.158 0.000 2.211 112 K HA -0.094 4.225 4.320 -0.002 0.000 0.203 112 K C 1.753 178.499 176.600 0.243 0.000 1.050 112 K CA 0.932 57.351 56.287 0.220 0.000 0.945 112 K CB -0.263 32.300 32.500 0.106 0.000 0.732 112 K HN 0.279 nan 8.250 nan 0.000 0.451 113 L N 1.804 123.105 121.223 0.131 0.000 2.275 113 L HA -0.150 4.189 4.340 -0.002 0.000 0.215 113 L C 1.535 178.425 176.870 0.032 0.000 1.119 113 L CA 1.356 56.243 54.840 0.078 0.000 0.790 113 L CB -0.510 41.576 42.059 0.046 0.000 0.919 113 L HN 0.232 nan 8.230 nan 0.000 0.443 114 N N -0.682 118.008 118.700 -0.016 0.000 2.061 114 N HA -0.234 4.505 4.740 -0.002 0.000 0.193 114 N C 1.730 177.055 175.510 -0.309 0.000 1.030 114 N CA 1.902 54.812 53.050 -0.235 0.000 0.856 114 N CB -0.282 37.931 38.487 -0.457 0.000 1.023 114 N HN 0.361 nan 8.380 nan 0.000 0.424 115 F N 1.348 121.283 119.950 -0.026 0.000 2.416 115 F HA 0.129 4.655 4.527 -0.002 0.000 0.296 115 F C 2.501 178.290 175.800 -0.019 0.000 1.099 115 F CA 0.278 58.262 58.000 -0.026 0.000 1.427 115 F CB -0.192 38.793 39.000 -0.026 0.000 1.079 115 F HN -0.088 nan 8.300 nan 0.000 0.536 116 E N 0.713 121.010 120.200 0.162 0.000 2.015 116 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 116 E C 2.249 178.873 176.600 0.039 0.000 0.991 116 E CA 1.247 57.700 56.400 0.089 0.000 0.802 116 E CB -0.382 29.367 29.700 0.081 0.000 0.759 116 E HN 0.381 nan 8.360 nan 0.000 0.447 117 L N -0.913 120.316 121.223 0.010 0.000 2.341 117 L HA 0.082 4.420 4.340 -0.002 0.000 0.214 117 L C 1.644 178.491 176.870 -0.038 0.000 1.115 117 L CA 0.605 55.434 54.840 -0.020 0.000 0.820 117 L CB -0.051 41.988 42.059 -0.034 0.000 0.944 117 L HN 0.319 nan 8.230 nan 0.000 0.452 118 G N 1.341 110.110 108.800 -0.052 0.000 2.179 118 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 118 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 118 G C 0.275 175.120 174.900 -0.092 0.000 0.977 118 G CA 0.543 45.601 45.100 -0.069 0.000 0.641 118 G HN 0.467 nan 8.290 nan 0.000 0.533 119 I N -2.783 117.728 120.570 -0.098 0.000 2.740 119 I HA 0.771 4.940 4.170 -0.002 0.000 0.303 119 I C -2.621 173.428 176.117 -0.114 0.000 1.044 119 I CA -3.400 57.842 61.300 -0.096 0.000 1.064 119 I CB 1.983 39.935 38.000 -0.080 0.000 1.249 119 I HN -0.174 nan 8.210 nan 0.000 0.433 120 P HA 0.074 nan 4.420 nan 0.000 0.264 120 P C -0.793 176.463 177.300 -0.073 0.000 1.193 120 P CA 0.008 63.047 63.100 -0.101 0.000 0.763 120 P CB 0.615 32.270 31.700 -0.074 0.000 0.810 121 V N 5.810 125.681 119.914 -0.071 0.000 2.326 121 V HA 0.221 4.340 4.120 -0.002 0.000 0.281 121 V C 0.251 176.331 176.094 -0.023 0.000 1.015 121 V CA -0.639 61.638 62.300 -0.038 0.000 0.823 121 V CB 0.913 32.721 31.823 -0.025 0.000 1.009 121 V HN 0.385 nan 8.190 nan 0.000 0.436 122 I N 4.599 125.152 120.570 -0.028 0.000 2.416 122 I HA 0.209 4.378 4.170 -0.002 0.000 0.288 122 I C 0.102 176.142 176.117 -0.128 0.000 1.051 122 I CA -0.291 60.988 61.300 -0.035 0.000 1.375 122 I CB 0.613 38.612 38.000 -0.001 0.000 1.407 122 I HN 0.529 nan 8.210 nan 0.000 0.516 123 F N 6.041 125.828 119.950 -0.272 0.000 2.512 123 F HA 0.377 4.903 4.527 -0.002 0.000 0.350 123 F C 1.128 176.445 175.800 -0.805 0.000 1.212 123 F CA -0.419 57.362 58.000 -0.365 0.000 1.099 123 F CB 0.225 39.100 39.000 -0.209 0.000 1.238 123 F HN 0.535 nan 8.300 nan 0.000 0.600 124 G N 5.468 113.466 108.800 -1.337 0.000 3.959 124 G HA2 0.381 4.339 3.960 -0.002 0.000 0.298 124 G HA3 0.381 4.339 3.960 -0.002 0.000 0.298 124 G C -0.867 173.162 174.900 -1.452 0.000 1.211 124 G CA -0.178 43.599 45.100 -2.205 0.000 1.001 124 G HN 0.392 nan 8.290 nan 0.000 0.561 125 V N 1.712 120.760 119.914 -1.443 0.000 2.370 125 V HA 0.355 4.474 4.120 -0.002 0.000 0.283 125 V C 0.129 175.962 176.094 -0.435 0.000 1.023 125 V CA -0.721 61.068 62.300 -0.851 0.000 0.857 125 V CB 1.603 32.918 31.823 -0.846 0.000 0.985 125 V HN 0.209 nan 8.190 nan 0.000 0.443 126 L N 5.086 126.264 121.223 -0.077 0.000 2.290 126 L HA 0.413 4.752 4.340 -0.002 0.000 0.284 126 L C 0.651 177.597 176.870 0.128 0.000 1.078 126 L CA -0.121 54.767 54.840 0.080 0.000 0.815 126 L CB 1.367 43.489 42.059 0.104 0.000 1.162 126 L HN 0.787 nan 8.230 nan 0.000 0.435 127 T N -0.842 113.825 114.554 0.188 0.000 3.336 127 T HA 0.391 4.739 4.350 -0.002 0.000 0.384 127 T C -0.112 174.808 174.700 0.366 0.000 1.704 127 T CA -0.655 61.623 62.100 0.297 0.000 1.334 127 T CB -0.151 68.836 68.868 0.198 0.000 1.131 127 T HN 0.422 nan 8.240 nan 0.000 0.684 128 C N 2.029 121.499 119.300 0.284 0.000 2.358 128 C HA 0.538 4.997 4.460 -0.002 0.000 0.354 128 C C 1.922 176.850 174.990 -0.104 0.000 1.183 128 C CA -0.862 58.213 59.018 0.094 0.000 2.150 128 C CB 0.634 28.393 27.740 0.031 0.000 2.361 128 C HN 0.861 nan 8.230 nan 0.000 0.535 129 L N 0.932 122.076 121.223 -0.131 0.000 2.253 129 L HA 0.102 4.441 4.340 -0.002 0.000 0.205 129 L C 1.408 178.156 176.870 -0.203 0.000 1.078 129 L CA 0.987 55.679 54.840 -0.246 0.000 0.805 129 L CB -0.446 41.531 42.059 -0.137 0.000 0.963 129 L HN 0.901 nan 8.230 nan 0.000 0.459 130 T N -5.195 109.288 114.554 -0.118 0.000 2.940 130 T HA 0.263 4.612 4.350 -0.002 0.000 0.288 130 T C 0.153 174.813 174.700 -0.067 0.000 1.045 130 T CA -0.642 61.403 62.100 -0.091 0.000 1.018 130 T CB 1.771 70.602 68.868 -0.063 0.000 1.151 130 T HN -0.053 nan 8.240 nan 0.000 0.529 131 D N -0.246 120.121 120.400 -0.055 0.000 2.183 131 D HA -0.066 4.573 4.640 -0.002 0.000 0.203 131 D C 1.821 178.105 176.300 -0.028 0.000 0.969 131 D CA 0.371 54.349 54.000 -0.036 0.000 0.842 131 D CB 0.142 40.923 40.800 -0.031 0.000 0.957 131 D HN 0.646 nan 8.370 nan 0.000 0.484 132 E N 1.022 121.204 120.200 -0.030 0.000 2.106 132 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 132 E C 1.812 178.396 176.600 -0.027 0.000 0.984 132 E CA 1.013 57.398 56.400 -0.025 0.000 0.806 132 E CB 0.066 29.753 29.700 -0.022 0.000 0.750 132 E HN 0.412 nan 8.360 nan 0.000 0.458 133 Q N -0.220 119.561 119.800 -0.031 0.000 2.084 133 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 133 Q C 2.130 178.101 176.000 -0.048 0.000 0.978 133 Q CA 1.560 57.343 55.803 -0.034 0.000 0.844 133 Q CB -0.138 28.583 28.738 -0.028 0.000 0.898 133 Q HN 0.288 nan 8.270 nan 0.000 0.426 134 A N 0.956 123.754 122.820 -0.036 0.000 1.968 134 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 134 A C 1.758 179.317 177.584 -0.042 0.000 1.169 134 A CA 1.158 53.175 52.037 -0.033 0.000 0.638 134 A CB -0.230 18.770 19.000 0.001 0.000 0.812 134 A HN 0.295 nan 8.150 nan 0.000 0.446 135 E N -0.249 119.932 120.200 -0.032 0.000 2.107 135 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 135 E C 2.239 178.815 176.600 -0.041 0.000 0.982 135 E CA 0.782 57.164 56.400 -0.029 0.000 0.809 135 E CB -0.218 29.471 29.700 -0.019 0.000 0.756 135 E HN 0.610 nan 8.360 nan 0.000 0.459 136 A N 1.141 123.934 122.820 -0.046 0.000 1.969 136 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 136 A C 1.910 179.448 177.584 -0.078 0.000 1.169 136 A CA 1.032 53.042 52.037 -0.045 0.000 0.635 136 A CB -0.175 18.806 19.000 -0.032 0.000 0.810 136 A HN 0.032 nan 8.150 nan 0.000 0.445 137 R N -1.048 119.368 120.500 -0.139 0.000 2.334 137 R HA 0.322 4.661 4.340 -0.002 0.000 0.220 137 R C 1.243 177.420 176.300 -0.205 0.000 0.917 137 R CA 0.535 56.472 56.100 -0.272 0.000 1.073 137 R CB 0.138 30.091 30.300 -0.579 0.000 1.056 137 R HN 0.427 nan 8.270 nan 0.000 0.506 138 A N -0.310 122.440 122.820 -0.116 0.000 2.431 138 A HA 0.354 4.673 4.320 -0.002 0.000 0.239 138 A C 1.223 178.770 177.584 -0.060 0.000 1.230 138 A CA 0.352 52.338 52.037 -0.086 0.000 0.928 138 A CB 0.398 19.370 19.000 -0.046 0.000 1.006 138 A HN 0.282 nan 8.150 nan 0.000 0.520 139 G N -0.480 108.290 108.800 -0.050 0.000 2.147 139 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.244 139 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.244 139 G C 0.622 175.513 174.900 -0.016 0.000 1.005 139 G CA 0.497 45.583 45.100 -0.023 0.000 0.713 139 G HN 0.455 nan 8.290 nan 0.000 0.515 140 L N -0.684 120.528 121.223 -0.019 0.000 2.509 140 L HA 0.395 4.734 4.340 -0.002 0.000 0.222 140 L C 1.195 178.060 176.870 -0.009 0.000 1.123 140 L CA 0.401 55.233 54.840 -0.013 0.000 0.856 140 L CB 0.135 42.186 42.059 -0.013 0.000 0.985 140 L HN 0.304 nan 8.230 nan 0.000 0.456 141 I N -0.198 120.367 120.570 -0.008 0.000 2.354 141 I HA 0.111 4.279 4.170 -0.002 0.000 0.292 141 I C 0.147 176.265 176.117 0.001 0.000 0.989 141 I CA -0.589 60.708 61.300 -0.004 0.000 1.188 141 I CB 1.494 39.491 38.000 -0.005 0.000 1.342 141 I HN 0.002 nan 8.210 nan 0.000 0.457 142 E N 5.148 125.349 120.200 0.001 0.000 2.498 142 E HA 0.090 4.439 4.350 -0.002 0.000 0.252 142 E C 1.019 177.623 176.600 0.007 0.000 1.025 142 E CA 0.519 56.922 56.400 0.003 0.000 0.938 142 E CB 0.196 29.897 29.700 0.002 0.000 0.947 142 E HN 0.984 nan 8.360 nan 0.000 0.478 143 G N 3.789 112.595 108.800 0.010 0.000 2.198 143 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.260 143 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.260 143 G C 0.118 175.030 174.900 0.019 0.000 1.025 143 G CA 0.623 45.731 45.100 0.014 0.000 0.769 143 G HN 0.449 nan 8.290 nan 0.000 0.507 144 K N -0.184 120.229 120.400 0.022 0.000 2.413 144 K HA 0.656 4.975 4.320 -0.002 0.000 0.257 144 K C 1.382 178.007 176.600 0.042 0.000 0.946 144 K CA -0.709 55.594 56.287 0.027 0.000 0.823 144 K CB 0.481 32.991 32.500 0.016 0.000 1.109 144 K HN 0.262 nan 8.250 nan 0.000 0.427 145 M N 1.442 121.084 119.600 0.069 0.000 7.319 145 M HA -0.370 4.109 4.480 -0.002 0.000 0.104 145 M C -0.061 176.342 176.300 0.172 0.000 0.480 145 M CA 1.673 57.048 55.300 0.126 0.000 1.311 145 M CB -1.177 31.469 32.600 0.077 0.000 0.421 145 M HN 0.955 nan 8.290 nan 0.000 0.263 146 H N -0.417 118.673 119.070 0.033 0.000 2.990 146 H HA 0.433 4.987 4.556 -0.002 0.000 0.336 146 H C -1.310 174.034 175.328 0.028 0.000 1.306 146 H CA -0.960 55.087 56.048 -0.001 0.000 1.118 146 H CB 0.770 30.500 29.762 -0.052 0.000 1.856 146 H HN 0.663 nan 8.280 nan 0.000 0.538 147 N N 0.881 119.577 118.700 -0.006 0.000 2.431 147 N HA -0.005 4.734 4.740 -0.002 0.000 0.265 147 N C 0.702 176.101 175.510 -0.186 0.000 1.184 147 N CA 0.253 53.245 53.050 -0.096 0.000 0.943 147 N CB -0.053 38.398 38.487 -0.060 0.000 1.080 147 N HN 0.565 nan 8.380 nan 0.000 0.477 148 H N 2.113 120.845 119.070 -0.564 0.000 2.495 148 H HA -0.049 4.506 4.556 -0.002 0.000 0.287 148 H C 1.508 176.009 175.328 -1.378 0.000 1.033 148 H CA 0.814 56.353 56.048 -0.849 0.000 1.307 148 H CB 0.450 29.712 29.762 -0.832 0.000 1.401 148 H HN 0.695 nan 8.280 nan 0.000 0.555 149 G N 1.109 109.368 108.800 -0.903 0.000 2.442 149 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.219 149 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.219 149 G C 1.461 176.233 174.900 -0.213 0.000 1.141 149 G CA 0.565 45.351 45.100 -0.522 0.000 0.763 149 G HN 0.459 nan 8.290 nan 0.000 0.554 150 E N 0.552 120.651 120.200 -0.168 0.000 2.110 150 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 150 E C 2.001 178.599 176.600 -0.002 0.000 0.988 150 E CA 1.044 57.425 56.400 -0.032 0.000 0.804 150 E CB -0.041 29.654 29.700 -0.009 0.000 0.745 150 E HN 0.371 nan 8.360 nan 0.000 0.458 151 D N 0.014 120.345 120.400 -0.116 0.000 2.117 151 D HA -0.144 4.495 4.640 -0.002 0.000 0.198 151 D C 1.744 178.119 176.300 0.125 0.000 0.982 151 D CA 0.779 54.760 54.000 -0.032 0.000 0.828 151 D CB -0.216 40.519 40.800 -0.108 0.000 0.967 151 D HN 0.313 nan 8.370 nan 0.000 0.464 152 W N 1.462 122.812 121.300 0.085 0.000 2.363 152 W HA 0.044 4.704 4.660 -0.001 0.000 0.296 152 W C 2.507 179.056 176.519 0.050 0.000 1.212 152 W CA 0.795 58.179 57.345 0.065 0.000 1.260 152 W CB -1.498 28.000 29.460 0.064 0.000 1.131 152 W HN 0.008 nan 8.180 nan 0.000 0.530 153 G N 0.426 109.389 108.800 0.271 0.000 2.402 153 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.216 153 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.216 153 G C 1.820 176.805 174.900 0.142 0.000 1.162 153 G CA 1.721 46.939 45.100 0.196 0.000 0.777 153 G HN 0.242 nan 8.290 nan 0.000 0.539 154 A N 1.088 124.010 122.820 0.169 0.000 1.930 154 A HA 0.322 4.641 4.320 -0.002 0.000 0.217 154 A C 2.769 180.275 177.584 -0.129 0.000 1.175 154 A CA 2.100 54.175 52.037 0.065 0.000 0.627 154 A CB -0.649 18.506 19.000 0.257 0.000 0.815 154 A HN 0.724 nan 8.150 nan 0.000 0.443 155 A N -0.216 122.604 122.820 -0.001 0.000 1.930 155 A HA 0.235 4.554 4.320 -0.002 0.000 0.217 155 A C 2.448 179.982 177.584 -0.083 0.000 1.175 155 A CA 1.780 53.799 52.037 -0.031 0.000 0.627 155 A CB -0.847 18.209 19.000 0.095 0.000 0.815 155 A HN 0.974 nan 8.150 nan 0.000 0.443 156 A N -0.497 122.301 122.820 -0.036 0.000 1.930 156 A HA 0.022 4.341 4.320 -0.002 0.000 0.217 156 A C 2.191 179.703 177.584 -0.120 0.000 1.175 156 A CA 1.758 53.767 52.037 -0.047 0.000 0.627 156 A CB -0.783 18.226 19.000 0.014 0.000 0.815 156 A HN 0.367 nan 8.150 nan 0.000 0.443 157 V N -0.095 119.696 119.914 -0.204 0.000 2.379 157 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 157 V C 2.490 178.365 176.094 -0.365 0.000 1.044 157 V CA 2.166 64.303 62.300 -0.271 0.000 1.036 157 V CB -0.659 30.911 31.823 -0.421 0.000 0.664 157 V HN 0.775 nan 8.190 nan 0.000 0.453 158 E N -0.128 119.734 120.200 -0.564 0.000 2.051 158 E HA -0.225 4.123 4.350 -0.002 0.000 0.192 158 E C 2.266 178.621 176.600 -0.408 0.000 0.991 158 E CA 1.380 57.283 56.400 -0.828 0.000 0.799 158 E CB -0.067 29.007 29.700 -1.043 0.000 0.748 158 E HN 0.343 nan 8.360 nan 0.000 0.449 159 M N 0.136 119.603 119.600 -0.221 0.000 2.296 159 M HA -0.033 4.446 4.480 -0.002 0.000 0.265 159 M C 2.193 178.481 176.300 -0.020 0.000 1.064 159 M CA 1.096 56.366 55.300 -0.050 0.000 1.109 159 M CB -0.678 31.898 32.600 -0.039 0.000 1.396 159 M HN 0.216 nan 8.290 nan 0.000 0.430 160 A N -0.792 121.983 122.820 -0.076 0.000 2.123 160 A HA 0.014 4.333 4.320 -0.002 0.000 0.214 160 A C 2.023 179.586 177.584 -0.035 0.000 1.152 160 A CA 1.418 53.426 52.037 -0.048 0.000 0.728 160 A CB -0.358 18.607 19.000 -0.058 0.000 0.814 160 A HN 0.466 nan 8.150 nan 0.000 0.464 161 T N -1.690 112.822 114.554 -0.069 0.000 3.028 161 T HA 0.085 4.434 4.350 -0.002 0.000 0.250 161 T C 1.787 176.442 174.700 -0.075 0.000 0.979 161 T CA 0.618 62.687 62.100 -0.052 0.000 1.004 161 T CB 0.031 68.876 68.868 -0.039 0.000 1.120 161 T HN 0.451 nan 8.240 nan 0.000 0.482 162 K N 1.037 121.323 120.400 -0.190 0.000 2.074 162 K HA -0.067 4.252 4.320 -0.002 0.000 0.209 162 K C -0.213 176.096 176.600 -0.485 0.000 1.048 162 K CA 1.387 57.435 56.287 -0.398 0.000 0.926 162 K CB -0.207 31.859 32.500 -0.723 0.000 0.713 162 K HN 0.318 nan 8.250 nan 0.000 0.444 163 F N 1.560 121.494 119.950 -0.027 0.000 2.578 163 F HA 0.306 4.832 4.527 -0.002 0.000 0.314 163 F C -0.278 175.511 175.800 -0.017 0.000 1.225 163 F CA -1.140 56.849 58.000 -0.019 0.000 1.215 163 F CB 0.225 39.207 39.000 -0.031 0.000 1.448 163 F HN -0.065 nan 8.300 nan 0.000 0.548 164 N N 0.000 118.748 118.700 0.080 0.000 1.763 164 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 164 N CA 0.000 53.083 53.050 0.055 0.000 0.885 164 N CB 0.000 38.504 38.487 0.027 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667