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 1m63_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 V N -0.729 119.202 119.914 0.028 0.000 2.988 2 V HA 0.491 4.611 4.120 0.000 0.000 0.356 2 V C -0.346 175.760 176.094 0.020 0.000 1.380 2 V CA -0.668 61.644 62.300 0.020 0.000 1.184 2 V CB -0.642 31.191 31.823 0.017 0.000 1.204 2 V HN 0.409 nan 8.190 nan 0.000 0.530 3 N N 4.634 123.347 118.700 0.022 0.000 2.411 3 N HA 0.196 4.936 4.740 0.000 0.000 0.265 3 N C -2.161 173.348 175.510 -0.002 0.000 1.266 3 N CA -0.656 52.402 53.050 0.013 0.000 0.889 3 N CB 0.747 39.232 38.487 -0.004 0.000 1.069 3 N HN 0.421 nan 8.380 nan 0.000 0.476 4 P HA 0.074 nan 4.420 nan 0.000 0.270 4 P C -0.658 176.654 177.300 0.020 0.000 1.223 4 P CA -0.029 63.084 63.100 0.023 0.000 0.785 4 P CB 0.646 32.369 31.700 0.038 0.000 0.923 5 T N 0.784 115.364 114.554 0.043 0.000 2.840 5 T HA 0.422 4.773 4.350 0.000 0.000 0.287 5 T C 0.019 174.789 174.700 0.116 0.000 0.991 5 T CA -0.519 61.615 62.100 0.056 0.000 0.964 5 T CB 1.022 69.907 68.868 0.029 0.000 0.954 5 T HN 0.344 nan 8.240 nan 0.000 0.438 6 V N 1.205 121.214 119.914 0.159 0.000 2.975 6 V HA 0.977 5.097 4.120 0.000 0.000 0.318 6 V C -0.689 175.536 176.094 0.218 0.000 1.077 6 V CA -1.303 61.101 62.300 0.174 0.000 1.000 6 V CB 1.260 33.177 31.823 0.157 0.000 1.066 6 V HN 0.782 nan 8.190 nan 0.000 0.452 7 F N 0.110 120.149 119.950 0.148 0.000 2.563 7 F HA 0.850 5.377 4.527 0.000 0.000 0.316 7 F C -1.322 174.728 175.800 0.416 0.000 1.076 7 F CA -1.869 56.211 58.000 0.134 0.000 0.921 7 F CB 1.706 40.749 39.000 0.072 0.000 1.209 7 F HN 0.494 nan 8.300 nan 0.000 0.462 8 F N 1.820 121.902 119.950 0.219 0.000 2.518 8 F HA 0.289 4.816 4.527 0.000 0.000 0.323 8 F C -0.737 175.222 175.800 0.265 0.000 1.129 8 F CA -0.978 57.141 58.000 0.198 0.000 0.920 8 F CB 1.771 40.961 39.000 0.317 0.000 1.160 8 F HN 0.479 nan 8.300 nan 0.000 0.440 9 D N 4.843 125.486 120.400 0.404 0.000 2.412 9 D HA 0.288 4.928 4.640 0.000 0.000 0.224 9 D C -0.049 176.366 176.300 0.192 0.000 1.093 9 D CA -0.157 54.016 54.000 0.288 0.000 0.850 9 D CB 1.253 42.217 40.800 0.274 0.000 1.046 9 D HN 0.099 nan 8.370 nan 0.000 0.507 10 I N 1.581 122.256 120.570 0.174 0.000 2.581 10 I HA 0.442 4.612 4.170 0.000 0.000 0.288 10 I C 0.545 176.700 176.117 0.062 0.000 1.047 10 I CA -0.840 60.536 61.300 0.127 0.000 1.374 10 I CB 0.683 38.749 38.000 0.111 0.000 1.423 10 I HN 0.301 nan 8.210 nan 0.000 0.549 11 A N 6.301 129.138 122.820 0.029 0.000 2.446 11 A HA 0.565 4.885 4.320 0.000 0.000 0.282 11 A C -0.888 176.646 177.584 -0.084 0.000 1.102 11 A CA -0.497 51.531 52.037 -0.015 0.000 0.737 11 A CB 0.940 19.944 19.000 0.005 0.000 1.212 11 A HN 0.347 nan 8.150 nan 0.000 0.434 12 V N 3.274 123.093 119.914 -0.158 0.000 2.389 12 V HA 0.206 4.326 4.120 0.000 0.000 0.264 12 V C 0.375 176.368 176.094 -0.168 0.000 1.049 12 V CA -0.011 62.109 62.300 -0.300 0.000 0.932 12 V CB 0.317 31.818 31.823 -0.538 0.000 1.011 12 V HN 0.965 nan 8.190 nan 0.000 0.475 13 D N 4.706 125.028 120.400 -0.129 0.000 2.701 13 D HA -0.226 4.414 4.640 0.000 0.000 0.235 13 D C 1.310 177.586 176.300 -0.040 0.000 1.155 13 D CA 1.591 55.551 54.000 -0.066 0.000 0.649 13 D CB -0.892 39.878 40.800 -0.050 0.000 1.050 13 D HN 1.241 nan 8.370 nan 0.000 0.425 14 G N 0.020 108.798 108.800 -0.036 0.000 2.317 14 G HA2 -0.330 3.631 3.960 0.000 0.000 0.227 14 G HA3 -0.330 3.631 3.960 0.000 0.000 0.227 14 G C 0.159 175.051 174.900 -0.013 0.000 1.042 14 G CA 0.379 45.469 45.100 -0.018 0.000 0.623 14 G HN 0.526 nan 8.290 nan 0.000 0.509 15 E N 3.077 123.265 120.200 -0.021 0.000 2.289 15 E HA 0.400 4.750 4.350 0.000 0.000 0.278 15 E C -2.114 174.480 176.600 -0.010 0.000 1.032 15 E CA -1.888 54.506 56.400 -0.010 0.000 0.854 15 E CB 1.157 30.854 29.700 -0.004 0.000 1.046 15 E HN 0.240 nan 8.360 nan 0.000 0.409 16 P HA -0.052 nan 4.420 nan 0.000 0.268 16 P C -0.037 177.275 177.300 0.021 0.000 1.204 16 P CA 0.055 63.165 63.100 0.018 0.000 0.768 16 P CB 1.131 32.847 31.700 0.026 0.000 0.842 17 L N 2.455 123.694 121.223 0.026 0.000 2.467 17 L HA 0.488 4.828 4.340 0.000 0.000 0.213 17 L C 0.906 177.805 176.870 0.048 0.000 1.053 17 L CA 1.553 56.419 54.840 0.044 0.000 0.847 17 L CB -0.177 41.906 42.059 0.041 0.000 1.075 17 L HN 0.722 nan 8.230 nan 0.000 0.479 18 G N -0.671 108.158 108.800 0.050 0.000 2.333 18 G HA2 0.254 4.214 3.960 0.000 0.000 0.288 18 G HA3 0.254 4.214 3.960 0.000 0.000 0.288 18 G C -1.627 173.313 174.900 0.068 0.000 1.286 18 G CA -0.682 44.445 45.100 0.046 0.000 0.865 18 G HN 0.144 nan 8.290 nan 0.000 0.506 19 R N -0.500 120.031 120.500 0.052 0.000 2.561 19 R HA 0.691 5.031 4.340 0.000 0.000 0.297 19 R C -1.425 174.886 176.300 0.017 0.000 0.969 19 R CA -0.566 55.581 56.100 0.079 0.000 0.879 19 R CB 2.102 32.436 30.300 0.057 0.000 1.178 19 R HN 0.515 nan 8.270 nan 0.000 0.445 20 V N 3.262 123.182 119.914 0.010 0.000 2.448 20 V HA 0.426 4.546 4.120 0.000 0.000 0.295 20 V C -0.298 175.538 176.094 -0.431 0.000 1.025 20 V CA -0.801 61.359 62.300 -0.234 0.000 0.859 20 V CB 1.537 33.182 31.823 -0.296 0.000 0.988 20 V HN 0.913 nan 8.190 nan 0.000 0.431 21 S N 4.071 119.474 115.700 -0.495 0.000 2.472 21 S HA 0.866 5.336 4.470 0.000 0.000 0.303 21 S C -1.059 173.163 174.600 -0.630 0.000 1.099 21 S CA -0.570 57.383 58.200 -0.413 0.000 1.077 21 S CB 1.240 64.358 63.200 -0.137 0.000 1.031 21 S HN 0.362 nan 8.310 nan 0.000 0.487 22 F N 0.618 120.500 119.950 -0.114 0.000 2.546 22 F HA 0.523 5.050 4.527 0.000 0.000 0.320 22 F C 0.476 176.164 175.800 -0.187 0.000 1.076 22 F CA -0.864 57.020 58.000 -0.192 0.000 0.928 22 F CB 1.681 40.523 39.000 -0.263 0.000 1.189 22 F HN 0.674 nan 8.300 nan 0.000 0.465 23 E N 3.423 123.563 120.200 -0.099 0.000 2.174 23 E HA 0.411 4.761 4.350 0.000 0.000 0.282 23 E C -1.435 174.921 176.600 -0.408 0.000 0.992 23 E CA -0.489 55.754 56.400 -0.260 0.000 0.803 23 E CB 0.920 30.376 29.700 -0.407 0.000 1.090 23 E HN 0.608 nan 8.360 nan 0.000 0.396 24 L N 5.937 127.019 121.223 -0.234 0.000 2.262 24 L HA 0.295 4.635 4.340 0.000 0.000 0.288 24 L C -0.072 176.726 176.870 -0.119 0.000 1.035 24 L CA -0.666 54.094 54.840 -0.133 0.000 0.820 24 L CB 0.466 42.571 42.059 0.077 0.000 1.204 24 L HN 0.687 nan 8.230 nan 0.000 0.424 25 F N 2.289 122.266 119.950 0.045 0.000 2.575 25 F HA -0.011 4.516 4.527 0.000 0.000 0.380 25 F C 1.826 177.654 175.800 0.046 0.000 1.153 25 F CA -0.181 57.838 58.000 0.033 0.000 1.360 25 F CB -0.100 38.906 39.000 0.010 0.000 1.722 25 F HN 0.696 nan 8.300 nan 0.000 0.647 26 A N 0.324 123.249 122.820 0.173 0.000 2.178 26 A HA -0.218 4.102 4.320 0.000 0.000 0.218 26 A C 2.233 179.876 177.584 0.099 0.000 1.157 26 A CA 1.676 53.781 52.037 0.114 0.000 0.689 26 A CB -0.465 18.578 19.000 0.071 0.000 0.787 26 A HN 0.623 nan 8.150 nan 0.000 0.465 27 D N -0.196 120.279 120.400 0.125 0.000 2.149 27 D HA -0.142 4.498 4.640 0.000 0.000 0.201 27 D C 1.561 177.900 176.300 0.065 0.000 0.972 27 D CA 1.366 55.419 54.000 0.088 0.000 0.835 27 D CB -0.308 40.552 40.800 0.100 0.000 0.966 27 D HN 0.466 nan 8.370 nan 0.000 0.476 28 K N -0.206 120.243 120.400 0.082 0.000 2.334 28 K HA 0.139 4.459 4.320 0.000 0.000 0.195 28 K C 0.250 176.873 176.600 0.039 0.000 1.045 28 K CA 0.273 56.579 56.287 0.032 0.000 1.004 28 K CB 1.506 33.989 32.500 -0.028 0.000 0.837 28 K HN 0.093 nan 8.250 nan 0.000 0.510 29 V N -0.743 119.219 119.914 0.081 0.000 2.666 29 V HA 0.174 4.294 4.120 0.000 0.000 0.269 29 V C -2.298 173.829 176.094 0.055 0.000 0.926 29 V CA -1.322 61.019 62.300 0.069 0.000 1.035 29 V CB 0.758 32.652 31.823 0.118 0.000 1.099 29 V HN -0.098 nan 8.190 nan 0.000 0.519 30 P HA -0.216 nan 4.420 nan 0.000 0.216 30 P C 1.433 178.722 177.300 -0.019 0.000 1.153 30 P CA 1.600 64.706 63.100 0.011 0.000 0.858 30 P CB 0.669 32.370 31.700 0.001 0.000 0.789 31 K N -0.709 119.651 120.400 -0.067 0.000 2.062 31 K HA -0.043 4.277 4.320 0.000 0.000 0.205 31 K C 2.091 178.571 176.600 -0.201 0.000 1.051 31 K CA 1.633 57.828 56.287 -0.153 0.000 0.941 31 K CB -0.289 32.030 32.500 -0.303 0.000 0.719 31 K HN 0.083 nan 8.250 nan 0.000 0.440 32 T N 0.543 115.012 114.554 -0.143 0.000 2.857 32 T HA -0.056 4.294 4.350 0.000 0.000 0.266 32 T C 1.806 176.353 174.700 -0.255 0.000 1.048 32 T CA 1.156 63.174 62.100 -0.136 0.000 1.139 32 T CB -0.062 68.823 68.868 0.027 0.000 0.874 32 T HN 0.281 nan 8.240 nan 0.000 0.455 33 A N 1.398 124.157 122.820 -0.102 0.000 1.970 33 A HA 0.021 4.341 4.320 0.000 0.000 0.216 33 A C 2.178 179.777 177.584 0.025 0.000 1.170 33 A CA 1.504 53.541 52.037 -0.001 0.000 0.645 33 A CB -0.411 18.654 19.000 0.108 0.000 0.816 33 A HN 0.434 nan 8.150 nan 0.000 0.447 34 E N 0.973 121.166 120.200 -0.011 0.000 2.150 34 E HA -0.195 4.155 4.350 0.000 0.000 0.193 34 E C 1.728 178.276 176.600 -0.086 0.000 0.985 34 E CA 1.571 57.955 56.400 -0.026 0.000 0.814 34 E CB -0.413 29.283 29.700 -0.007 0.000 0.752 34 E HN 0.617 nan 8.360 nan 0.000 0.466 35 N N -0.643 117.990 118.700 -0.112 0.000 2.058 35 N HA -0.192 4.548 4.740 0.000 0.000 0.191 35 N C 1.588 177.090 175.510 -0.015 0.000 1.037 35 N CA 1.639 54.603 53.050 -0.144 0.000 0.848 35 N CB -0.593 37.830 38.487 -0.107 0.000 1.021 35 N HN 0.247 nan 8.380 nan 0.000 0.422 36 F N 1.513 121.403 119.950 -0.099 0.000 2.134 36 F HA -0.019 4.509 4.527 0.000 0.000 0.299 36 F C 2.614 178.443 175.800 0.049 0.000 1.097 36 F CA 1.359 59.401 58.000 0.071 0.000 1.264 36 F CB -0.413 38.636 39.000 0.082 0.000 1.001 36 F HN 0.037 nan 8.300 nan 0.000 0.479 37 R N 0.361 120.934 120.500 0.121 0.000 2.082 37 R HA -0.191 4.150 4.340 0.000 0.000 0.234 37 R C 2.293 178.513 176.300 -0.134 0.000 1.136 37 R CA 1.625 57.728 56.100 0.005 0.000 0.935 37 R CB -0.885 29.430 30.300 0.027 0.000 0.842 37 R HN 0.339 nan 8.270 nan 0.000 0.430 38 A N 0.637 123.350 122.820 -0.178 0.000 2.070 38 A HA -0.086 4.234 4.320 0.000 0.000 0.220 38 A C 2.123 179.470 177.584 -0.394 0.000 1.159 38 A CA 1.036 52.910 52.037 -0.270 0.000 0.656 38 A CB -0.266 18.557 19.000 -0.295 0.000 0.800 38 A HN 0.366 nan 8.150 nan 0.000 0.453 39 L N -1.086 119.862 121.223 -0.458 0.000 2.375 39 L HA -0.008 4.332 4.340 0.000 0.000 0.215 39 L C 2.462 178.931 176.870 -0.668 0.000 1.108 39 L CA 0.810 55.209 54.840 -0.734 0.000 0.830 39 L CB -0.029 41.374 42.059 -1.094 0.000 0.959 39 L HN 0.269 nan 8.230 nan 0.000 0.457 40 S N -1.011 114.449 115.700 -0.400 0.000 2.414 40 S HA -0.098 4.372 4.470 0.000 0.000 0.227 40 S C 1.938 176.392 174.600 -0.243 0.000 1.022 40 S CA 1.411 59.489 58.200 -0.203 0.000 0.958 40 S CB -0.050 63.071 63.200 -0.131 0.000 0.797 40 S HN 0.379 nan 8.310 nan 0.000 0.493 41 T N 0.437 114.843 114.554 -0.246 0.000 2.978 41 T HA 0.252 4.602 4.350 0.000 0.000 0.262 41 T C 1.625 176.181 174.700 -0.240 0.000 1.063 41 T CA 0.884 62.861 62.100 -0.205 0.000 1.140 41 T CB -0.418 68.350 68.868 -0.166 0.000 0.886 41 T HN 0.560 nan 8.240 nan 0.000 0.470 42 G N 2.343 110.941 108.800 -0.336 0.000 2.153 42 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 42 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 42 G C 0.799 175.488 174.900 -0.352 0.000 0.994 42 G CA 0.749 45.619 45.100 -0.383 0.000 0.698 42 G HN 0.684 nan 8.290 nan 0.000 0.521 43 E N -0.226 119.785 120.200 -0.315 0.000 2.160 43 E HA -0.129 4.221 4.350 0.000 0.000 0.195 43 E C 1.764 178.181 176.600 -0.305 0.000 0.991 43 E CA 1.046 57.292 56.400 -0.257 0.000 0.810 43 E CB -0.165 29.411 29.700 -0.207 0.000 0.742 43 E HN 0.363 nan 8.360 nan 0.000 0.466 44 K N 0.029 120.140 120.400 -0.482 0.000 2.487 44 K HA 0.054 4.374 4.320 0.000 0.000 0.192 44 K C 1.183 177.428 176.600 -0.591 0.000 1.027 44 K CA 0.748 56.684 56.287 -0.586 0.000 1.054 44 K CB 0.804 32.763 32.500 -0.902 0.000 0.824 44 K HN 0.460 nan 8.250 nan 0.000 0.510 45 G N 1.415 109.946 108.800 -0.448 0.000 2.213 45 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 45 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 45 G C 0.080 174.922 174.900 -0.098 0.000 0.991 45 G CA 0.240 45.225 45.100 -0.191 0.000 0.629 45 G HN 0.334 nan 8.290 nan 0.000 0.517 46 F N -1.511 118.303 119.950 -0.227 0.000 2.664 46 F HA 0.912 5.439 4.527 0.000 0.000 0.317 46 F C 0.518 175.912 175.800 -0.676 0.000 1.108 46 F CA -0.658 57.123 58.000 -0.364 0.000 0.957 46 F CB 1.260 40.128 39.000 -0.219 0.000 1.365 46 F HN 1.119 nan 8.300 nan 0.000 0.475 47 G N -0.371 107.877 108.800 -0.921 0.000 2.344 47 G HA2 0.063 4.023 3.960 0.000 0.000 0.282 47 G HA3 0.063 4.023 3.960 0.000 0.000 0.282 47 G C -0.966 173.420 174.900 -0.856 0.000 1.281 47 G CA -0.667 43.730 45.100 -1.171 0.000 0.877 47 G HN 0.781 nan 8.290 nan 0.000 0.494 48 Y N 0.606 120.651 120.300 -0.426 0.000 2.497 48 Y HA 0.105 4.655 4.550 0.000 0.000 0.292 48 Y C 2.006 177.769 175.900 -0.228 0.000 1.137 48 Y CA 0.732 58.688 58.100 -0.240 0.000 1.285 48 Y CB 0.293 38.571 38.460 -0.303 0.000 0.991 48 Y HN 0.104 nan 8.280 nan 0.000 0.556 49 K N 1.126 121.470 120.400 -0.094 0.000 2.453 49 K HA 0.000 4.320 4.320 0.000 0.000 0.280 49 K C 1.009 177.603 176.600 -0.010 0.000 1.045 49 K CA 1.156 57.396 56.287 -0.079 0.000 1.059 49 K CB 0.267 32.709 32.500 -0.098 0.000 0.901 49 K HN 0.535 nan 8.250 nan 0.000 0.475 50 G N 2.624 111.424 108.800 0.000 0.000 2.299 50 G HA2 -0.338 3.622 3.960 0.000 0.000 0.237 50 G HA3 -0.338 3.622 3.960 0.000 0.000 0.237 50 G C 0.165 175.113 174.900 0.080 0.000 1.027 50 G CA 0.494 45.614 45.100 0.034 0.000 0.619 50 G HN 0.878 nan 8.290 nan 0.000 0.513 51 S N 0.338 116.125 115.700 0.145 0.000 2.569 51 S HA 0.450 4.920 4.470 0.000 0.000 0.274 51 S C 0.953 175.638 174.600 0.141 0.000 1.353 51 S CA 0.341 58.688 58.200 0.245 0.000 1.023 51 S CB 0.973 64.351 63.200 0.296 0.000 0.876 51 S HN 1.923 nan 8.310 nan 0.000 0.540 52 C N 0.620 120.039 119.300 0.198 0.000 2.505 52 C HA 0.812 5.272 4.460 0.000 0.000 0.358 52 C C -0.438 174.625 174.990 0.122 0.000 1.226 52 C CA -1.341 57.776 59.018 0.166 0.000 1.900 52 C CB -0.272 27.566 27.740 0.164 0.000 2.306 52 C HN 0.754 nan 8.230 nan 0.000 0.512 53 F N 2.364 122.372 119.950 0.096 0.000 2.303 53 F HA 0.319 4.846 4.527 0.000 0.000 0.368 53 F C 2.029 177.849 175.800 0.032 0.000 1.105 53 F CA -0.166 57.855 58.000 0.035 0.000 1.153 53 F CB 0.224 39.242 39.000 0.030 0.000 1.362 53 F HN 0.808 nan 8.300 nan 0.000 0.511 54 H N 1.897 121.050 119.070 0.138 0.000 2.462 54 H HA 0.053 4.609 4.556 0.000 0.000 0.292 54 H C 0.515 175.905 175.328 0.104 0.000 1.049 54 H CA 0.541 56.652 56.048 0.106 0.000 1.334 54 H CB 0.219 30.020 29.762 0.065 0.000 1.404 54 H HN 0.400 nan 8.280 nan 0.000 0.544 55 R N 0.932 121.193 120.500 -0.399 0.000 2.358 55 R HA 0.460 4.800 4.340 0.000 0.000 0.309 55 R C -1.336 174.916 176.300 -0.080 0.000 1.026 55 R CA -0.329 55.644 56.100 -0.211 0.000 0.909 55 R CB 0.584 30.689 30.300 -0.325 0.000 1.153 55 R HN 0.126 nan 8.270 nan 0.000 0.515 56 I N 6.352 126.928 120.570 0.009 0.000 2.382 56 I HA 0.341 4.511 4.170 0.000 0.000 0.286 56 I C -0.325 175.822 176.117 0.049 0.000 1.002 56 I CA -0.672 60.643 61.300 0.025 0.000 1.135 56 I CB 1.828 39.854 38.000 0.044 0.000 1.288 56 I HN 0.497 nan 8.210 nan 0.000 0.448 57 I N 8.370 128.973 120.570 0.056 0.000 2.405 57 I HA 0.313 4.483 4.170 0.000 0.000 0.280 57 I C -2.374 173.823 176.117 0.134 0.000 1.027 57 I CA -1.995 59.383 61.300 0.131 0.000 1.161 57 I CB 1.392 39.559 38.000 0.279 0.000 1.300 57 I HN 0.172 nan 8.210 nan 0.000 0.463 58 P HA 0.045 nan 4.420 nan 0.000 0.264 58 P C 0.929 178.301 177.300 0.121 0.000 1.193 58 P CA 0.794 63.944 63.100 0.083 0.000 0.763 58 P CB 0.656 32.387 31.700 0.051 0.000 0.810 59 G N 1.498 110.372 108.800 0.123 0.000 2.176 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 59 G C 0.254 175.314 174.900 0.266 0.000 0.979 59 G CA 0.258 45.449 45.100 0.152 0.000 0.641 59 G HN 0.519 nan 8.290 nan 0.000 0.530 60 F N 0.510 120.508 119.950 0.080 0.000 2.009 60 F HA 0.751 5.278 4.527 0.000 0.000 0.228 60 F C 0.553 176.419 175.800 0.111 0.000 1.168 60 F CA 1.456 59.519 58.000 0.104 0.000 1.286 60 F CB 0.127 39.182 39.000 0.092 0.000 1.725 60 F HN 0.481 nan 8.300 nan 0.000 0.418 61 M N -0.367 119.006 119.600 -0.377 0.000 3.008 61 M HA 0.526 5.006 4.480 0.000 0.000 0.271 61 M C -1.943 174.267 176.300 -0.151 0.000 1.265 61 M CA -0.979 54.119 55.300 -0.336 0.000 0.817 61 M CB 2.001 34.257 32.600 -0.574 0.000 1.638 61 M HN -0.033 nan 8.290 nan 0.000 0.479 62 C N 1.560 120.849 119.300 -0.018 0.000 2.356 62 C HA 0.684 5.144 4.460 0.000 0.000 0.324 62 C C -0.693 174.440 174.990 0.239 0.000 1.167 62 C CA -0.403 58.657 59.018 0.071 0.000 1.420 62 C CB 0.797 28.512 27.740 -0.041 0.000 2.036 62 C HN 0.825 nan 8.230 nan 0.000 0.435 63 Q N 2.080 121.935 119.800 0.092 0.000 2.241 63 Q HA 0.681 5.021 4.340 0.000 0.000 0.254 63 Q C 0.044 175.885 176.000 -0.265 0.000 0.917 63 Q CA 0.039 55.781 55.803 -0.102 0.000 0.919 63 Q CB 1.585 30.182 28.738 -0.234 0.000 1.237 63 Q HN 0.966 nan 8.270 nan 0.000 0.434 64 G N 0.113 108.470 108.800 -0.740 0.000 2.682 64 G HA2 0.539 4.499 3.960 0.000 0.000 0.303 64 G HA3 0.539 4.499 3.960 0.000 0.000 0.303 64 G C -0.065 174.301 174.900 -0.889 0.000 1.341 64 G CA -0.125 44.429 45.100 -0.910 0.000 0.784 64 G HN 1.064 nan 8.290 nan 0.000 0.497 65 G N -0.686 107.875 108.800 -0.399 0.000 2.134 65 G HA2 -0.167 3.793 3.960 0.000 0.000 0.209 65 G HA3 -0.167 3.793 3.960 0.000 0.000 0.209 65 G C 0.038 175.096 174.900 0.263 0.000 0.993 65 G CA 0.610 45.816 45.100 0.177 0.000 0.669 65 G HN 0.894 nan 8.290 nan 0.000 0.519 66 D N 0.874 121.297 120.400 0.038 0.000 2.631 66 D HA 0.380 5.020 4.640 0.000 0.000 0.227 66 D C 1.595 177.704 176.300 -0.318 0.000 1.146 66 D CA -0.949 52.937 54.000 -0.190 0.000 1.009 66 D CB -0.814 39.820 40.800 -0.276 0.000 1.057 66 D HN 0.369 nan 8.370 nan 0.000 0.509 67 F N 0.412 120.284 119.950 -0.129 0.000 2.802 67 F HA 0.099 4.626 4.527 0.000 0.000 0.300 67 F C 1.600 177.199 175.800 -0.335 0.000 1.168 67 F CA 0.474 58.356 58.000 -0.198 0.000 1.433 67 F CB -0.514 38.507 39.000 0.034 0.000 1.115 67 F HN 0.089 nan 8.300 nan 0.000 0.582 68 T N -3.885 110.307 114.554 -0.603 0.000 3.018 68 T HA 0.286 4.636 4.350 0.000 0.000 0.246 68 T C 1.723 176.215 174.700 -0.347 0.000 1.026 68 T CA -0.131 61.736 62.100 -0.388 0.000 1.081 68 T CB 0.145 68.783 68.868 -0.383 0.000 0.970 68 T HN 0.180 nan 8.240 nan 0.000 0.475 69 R N -0.219 120.016 120.500 -0.442 0.000 2.513 69 R HA 0.231 4.571 4.340 0.000 0.000 0.245 69 R C 0.171 176.363 176.300 -0.181 0.000 0.908 69 R CA 0.291 56.239 56.100 -0.254 0.000 1.023 69 R CB -0.121 30.065 30.300 -0.190 0.000 1.338 69 R HN 0.528 nan 8.270 nan 0.000 0.575 70 H N 0.616 119.611 119.070 -0.125 0.000 3.141 70 H HA -0.159 4.397 4.556 0.000 0.000 0.260 70 H C 0.186 175.405 175.328 -0.181 0.000 1.132 70 H CA 1.449 57.434 56.048 -0.104 0.000 1.171 70 H CB -1.526 28.224 29.762 -0.020 0.000 1.274 70 H HN 0.408 nan 8.280 nan 0.000 0.329 71 N N -1.238 117.305 118.700 -0.261 0.000 2.143 71 N HA 0.253 4.993 4.740 0.000 0.000 0.222 71 N C 1.537 176.723 175.510 -0.539 0.000 1.264 71 N CA 0.938 53.813 53.050 -0.293 0.000 0.897 71 N CB 0.958 39.388 38.487 -0.095 0.000 1.092 71 N HN 0.390 nan 8.380 nan 0.000 0.516 72 G N 0.064 108.392 108.800 -0.788 0.000 2.278 72 G HA2 -0.329 3.631 3.960 0.000 0.000 0.210 72 G HA3 -0.329 3.631 3.960 0.000 0.000 0.210 72 G C 1.077 175.868 174.900 -0.182 0.000 1.000 72 G CA 0.634 45.455 45.100 -0.465 0.000 0.635 72 G HN 0.571 nan 8.290 nan 0.000 0.495 73 T N -0.648 113.802 114.554 -0.174 0.000 3.023 73 T HA 0.470 4.820 4.350 0.000 0.000 0.266 73 T C 1.681 176.301 174.700 -0.133 0.000 1.093 73 T CA 1.738 63.770 62.100 -0.114 0.000 1.129 73 T CB 0.264 69.077 68.868 -0.091 0.000 0.899 73 T HN 1.324 nan 8.240 nan 0.000 0.491 74 G N 0.140 108.824 108.800 -0.194 0.000 2.782 74 G HA2 0.580 4.540 3.960 0.000 0.000 0.201 74 G HA3 0.580 4.540 3.960 0.000 0.000 0.201 74 G C 0.245 174.984 174.900 -0.268 0.000 1.374 74 G CA -0.454 44.508 45.100 -0.229 0.000 1.039 74 G HN 1.184 nan 8.290 nan 0.000 0.576 75 G N -1.131 107.418 108.800 -0.419 0.000 2.788 75 G HA2 0.392 4.352 3.960 0.000 0.000 0.686 75 G HA3 0.392 4.352 3.960 0.000 0.000 0.686 75 G C -0.564 174.112 174.900 -0.374 0.000 1.147 75 G CA 0.132 44.900 45.100 -0.554 0.000 0.755 75 G HN 1.194 nan 8.290 nan 0.000 0.634 76 K N -0.476 119.680 120.400 -0.406 0.000 2.482 76 K HA 0.869 5.189 4.320 0.000 0.000 0.257 76 K C 0.306 177.017 176.600 0.186 0.000 0.969 76 K CA -0.307 55.920 56.287 -0.101 0.000 0.842 76 K CB 1.960 34.340 32.500 -0.201 0.000 1.359 76 K HN 1.403 nan 8.250 nan 0.000 0.441 77 S N 0.361 116.205 115.700 0.240 0.000 2.745 77 S HA 0.311 4.781 4.470 0.000 0.000 0.292 77 S C 1.272 176.045 174.600 0.288 0.000 1.133 77 S CA -0.822 57.587 58.200 0.347 0.000 0.998 77 S CB 0.299 63.821 63.200 0.538 0.000 1.087 77 S HN 0.814 nan 8.310 nan 0.000 0.551 78 I N -2.464 118.144 120.570 0.063 0.000 3.291 78 I HA 0.167 4.337 4.170 0.000 0.000 0.279 78 I C 0.590 176.570 176.117 -0.228 0.000 1.294 78 I CA 0.458 61.697 61.300 -0.102 0.000 1.428 78 I CB -0.593 37.132 38.000 -0.457 0.000 1.070 78 I HN 0.611 nan 8.210 nan 0.000 0.478 79 Y N 2.082 122.455 120.300 0.122 0.000 2.532 79 Y HA 0.451 5.001 4.550 0.000 0.000 0.283 79 Y C 1.940 177.902 175.900 0.103 0.000 1.181 79 Y CA 0.149 58.298 58.100 0.082 0.000 1.256 79 Y CB 0.265 38.757 38.460 0.054 0.000 1.112 79 Y HN 0.393 nan 8.280 nan 0.000 0.521 80 G N 0.856 109.776 108.800 0.201 0.000 5.426 80 G HA2 -0.417 3.543 3.960 0.000 0.000 0.297 80 G HA3 -0.417 3.543 3.960 0.000 0.000 0.297 80 G C 0.942 175.908 174.900 0.112 0.000 1.422 80 G CA 0.592 45.769 45.100 0.128 0.000 0.938 80 G HN 0.485 nan 8.290 nan 0.000 0.754 81 E N 0.854 121.139 120.200 0.141 0.000 4.211 81 E HA 0.525 4.875 4.350 0.000 0.000 0.578 81 E C 0.380 177.068 176.600 0.146 0.000 0.293 81 E CA 0.283 56.752 56.400 0.115 0.000 3.768 81 E CB 0.172 29.937 29.700 0.108 0.000 2.346 81 E HN 0.430 nan 8.360 nan 0.000 0.307 82 K N 0.548 121.033 120.400 0.142 0.000 2.687 82 K HA 0.215 4.535 4.320 0.000 0.000 0.249 82 K C -1.120 175.533 176.600 0.088 0.000 0.994 82 K CA -0.440 55.905 56.287 0.097 0.000 0.913 82 K CB 0.945 33.445 32.500 0.000 0.000 1.202 82 K HN 0.355 nan 8.250 nan 0.000 0.460 83 F N 0.613 120.619 119.950 0.093 0.000 2.480 83 F HA 0.246 4.773 4.527 0.000 0.000 0.319 83 F C 0.545 176.348 175.800 0.005 0.000 1.230 83 F CA -0.598 57.414 58.000 0.020 0.000 1.285 83 F CB 0.352 39.327 39.000 -0.041 0.000 1.208 83 F HN 0.322 nan 8.300 nan 0.000 0.579 84 E N -0.155 120.109 120.200 0.108 0.000 2.371 84 E HA 0.061 4.411 4.350 0.000 0.000 0.257 84 E C -1.050 175.552 176.600 0.002 0.000 1.134 84 E CA -0.625 55.782 56.400 0.010 0.000 0.919 84 E CB 0.301 30.012 29.700 0.018 0.000 1.025 84 E HN 0.479 nan 8.360 nan 0.000 0.438 85 D N 2.262 122.628 120.400 -0.056 0.000 2.367 85 D HA -0.031 4.610 4.640 0.000 0.000 0.255 85 D C 0.812 176.988 176.300 -0.206 0.000 1.300 85 D CA 0.364 54.293 54.000 -0.118 0.000 0.959 85 D CB 0.429 41.171 40.800 -0.097 0.000 1.064 85 D HN 0.502 nan 8.370 nan 0.000 0.509 86 E N 2.957 123.100 120.200 -0.094 0.000 2.068 86 E HA -0.298 4.052 4.350 0.000 0.000 0.207 86 E C 0.123 176.589 176.600 -0.224 0.000 1.032 86 E CA 1.593 57.932 56.400 -0.102 0.000 0.839 86 E CB 0.242 29.931 29.700 -0.018 0.000 0.758 86 E HN 0.660 nan 8.360 nan 0.000 0.457 87 N N -3.354 115.131 118.700 -0.359 0.000 3.227 87 N HA 0.136 4.876 4.740 0.000 0.000 0.241 87 N C -1.416 173.764 175.510 -0.551 0.000 1.480 87 N CA -0.666 52.130 53.050 -0.423 0.000 0.886 87 N CB 0.041 38.431 38.487 -0.162 0.000 1.406 87 N HN 0.007 nan 8.380 nan 0.000 0.514 88 F N 0.003 119.977 119.950 0.040 0.000 2.818 88 F HA 0.498 5.025 4.527 0.000 0.000 0.369 88 F C 0.885 176.693 175.800 0.013 0.000 1.327 88 F CA -0.679 57.346 58.000 0.042 0.000 1.211 88 F CB 0.033 39.067 39.000 0.057 0.000 1.036 88 F HN 0.360 nan 8.300 nan 0.000 0.510 89 I N 0.033 120.661 120.570 0.097 0.000 2.142 89 I HA -0.206 3.964 4.170 0.000 0.000 0.240 89 I C 0.894 177.014 176.117 0.005 0.000 1.078 89 I CA 1.232 62.551 61.300 0.033 0.000 1.343 89 I CB -0.088 37.898 38.000 -0.022 0.000 1.046 89 I HN 0.073 nan 8.210 nan 0.000 0.405 90 L N 1.684 122.889 121.223 -0.031 0.000 2.305 90 L HA 0.220 4.560 4.340 0.000 0.000 0.281 90 L C 0.008 176.839 176.870 -0.065 0.000 1.085 90 L CA -0.102 54.674 54.840 -0.106 0.000 0.813 90 L CB 0.607 42.526 42.059 -0.233 0.000 1.157 90 L HN 0.090 nan 8.230 nan 0.000 0.436 91 K N 1.108 121.459 120.400 -0.081 0.000 2.168 91 K HA 0.373 4.693 4.320 0.000 0.000 0.239 91 K C -0.704 175.815 176.600 -0.135 0.000 0.999 91 K CA -0.961 55.305 56.287 -0.034 0.000 0.900 91 K CB 0.882 33.393 32.500 0.018 0.000 1.111 91 K HN 0.410 nan 8.250 nan 0.000 0.452 92 H N 0.888 119.930 119.070 -0.047 0.000 2.799 92 H HA 0.066 4.622 4.556 0.000 0.000 0.225 92 H C 0.422 175.703 175.328 -0.079 0.000 1.904 92 H CA -0.015 55.991 56.048 -0.070 0.000 1.344 92 H CB -0.490 29.224 29.762 -0.079 0.000 1.744 92 H HN 0.593 nan 8.280 nan 0.000 0.542 93 T N -0.410 114.141 114.554 -0.004 0.000 2.720 93 T HA -0.038 4.312 4.350 0.000 0.000 0.268 93 T C 1.319 176.021 174.700 0.004 0.000 1.037 93 T CA 1.474 63.570 62.100 -0.006 0.000 1.144 93 T CB 0.067 68.922 68.868 -0.022 0.000 0.864 93 T HN 0.791 nan 8.240 nan 0.000 0.444 94 G N 0.130 108.935 108.800 0.007 0.000 2.500 94 G HA2 0.473 4.433 3.960 0.000 0.000 0.299 94 G HA3 0.473 4.433 3.960 0.000 0.000 0.299 94 G C -3.276 171.639 174.900 0.025 0.000 1.242 94 G CA -1.047 44.064 45.100 0.019 0.000 0.859 94 G HN -0.093 nan 8.290 nan 0.000 0.481 95 P HA 0.395 nan 4.420 nan 0.000 0.271 95 P C 0.809 178.122 177.300 0.021 0.000 1.220 95 P CA 1.724 64.845 63.100 0.034 0.000 0.768 95 P CB 1.166 32.887 31.700 0.036 0.000 0.848 96 G N 2.983 111.796 108.800 0.021 0.000 2.259 96 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 96 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 96 G C 0.169 175.060 174.900 -0.015 0.000 1.001 96 G CA -0.578 44.533 45.100 0.019 0.000 0.627 96 G HN 0.460 nan 8.290 nan 0.000 0.501 97 I N 1.932 122.470 120.570 -0.055 0.000 2.662 97 I HA 0.217 4.387 4.170 0.000 0.000 0.285 97 I C 0.558 176.492 176.117 -0.305 0.000 1.161 97 I CA -0.036 61.173 61.300 -0.152 0.000 1.415 97 I CB 0.719 38.627 38.000 -0.154 0.000 1.385 97 I HN 0.261 nan 8.210 nan 0.000 0.552 98 L N 7.638 128.579 121.223 -0.470 0.000 2.275 98 L HA 0.456 4.796 4.340 0.000 0.000 0.288 98 L C -0.022 176.205 176.870 -1.073 0.000 1.046 98 L CA 0.557 54.916 54.840 -0.802 0.000 0.805 98 L CB 1.384 42.785 42.059 -1.095 0.000 1.193 98 L HN 0.651 nan 8.230 nan 0.000 0.426 99 S N 5.091 120.175 115.700 -1.026 0.000 2.618 99 S HA 0.695 5.165 4.470 0.000 0.000 0.277 99 S C -0.574 173.960 174.600 -0.109 0.000 1.138 99 S CA -0.907 56.871 58.200 -0.702 0.000 0.844 99 S CB 1.112 63.842 63.200 -0.784 0.000 1.127 99 S HN 0.582 nan 8.310 nan 0.000 0.474 100 M N 2.589 122.461 119.600 0.452 0.000 2.241 100 M HA 0.496 4.976 4.480 0.000 0.000 0.335 100 M C 0.285 176.984 176.300 0.666 0.000 1.122 100 M CA -0.287 55.369 55.300 0.593 0.000 1.164 100 M CB 0.734 33.613 32.600 0.465 0.000 1.459 100 M HN 0.815 nan 8.290 nan 0.000 0.461 101 A N 3.377 126.527 122.820 0.550 0.000 2.330 101 A HA 0.699 5.019 4.320 0.000 0.000 0.327 101 A C -0.320 177.466 177.584 0.337 0.000 1.155 101 A CA -0.690 51.628 52.037 0.467 0.000 0.803 101 A CB 0.573 19.767 19.000 0.323 0.000 1.208 101 A HN 0.930 nan 8.150 nan 0.000 0.477 102 N N -0.016 118.881 118.700 0.327 0.000 3.091 102 N HA 0.721 5.461 4.740 0.000 0.000 0.329 102 N C -0.474 175.111 175.510 0.124 0.000 1.430 102 N CA -0.170 52.982 53.050 0.171 0.000 0.755 102 N CB 1.637 40.192 38.487 0.112 0.000 1.626 102 N HN 0.611 nan 8.380 nan 0.000 0.614 103 A N -1.194 121.665 122.820 0.064 0.000 2.795 103 A HA 0.780 5.100 4.320 0.000 0.000 0.282 103 A C 0.587 178.187 177.584 0.026 0.000 0.964 103 A CA 0.090 52.153 52.037 0.044 0.000 1.045 103 A CB -1.184 17.830 19.000 0.023 0.000 1.174 103 A HN 1.432 nan 8.150 nan 0.000 0.493 104 G N 0.004 108.819 108.800 0.024 0.000 2.483 104 G HA2 0.058 4.018 3.960 0.000 0.000 0.521 104 G HA3 0.058 4.018 3.960 0.000 0.000 0.521 104 G C -3.357 171.542 174.900 -0.001 0.000 1.278 104 G CA -0.728 44.374 45.100 0.003 0.000 0.965 104 G HN 0.187 nan 8.290 nan 0.000 0.504 105 P HA 0.301 nan 4.420 nan 0.000 0.268 105 P C 0.312 177.624 177.300 0.019 0.000 1.204 105 P CA 0.708 63.827 63.100 0.032 0.000 0.768 105 P CB -0.026 31.698 31.700 0.040 0.000 0.842 106 N N -0.148 118.563 118.700 0.018 0.000 2.727 106 N HA -0.151 4.589 4.740 0.000 0.000 0.249 106 N C -0.719 174.760 175.510 -0.053 0.000 1.048 106 N CA 0.948 53.986 53.050 -0.021 0.000 0.714 106 N CB -1.742 36.742 38.487 -0.005 0.000 0.959 106 N HN 0.508 nan 8.380 nan 0.000 0.544 107 T N -3.661 110.852 114.554 -0.069 0.000 3.630 107 T HA 0.227 4.577 4.350 0.000 0.000 0.238 107 T C -0.442 174.181 174.700 -0.128 0.000 1.195 107 T CA -0.768 61.287 62.100 -0.076 0.000 1.433 107 T CB 0.246 69.099 68.868 -0.026 0.000 0.940 107 T HN 0.053 nan 8.240 nan 0.000 0.641 108 N N 1.275 119.781 118.700 -0.323 0.000 2.419 108 N HA 0.493 5.233 4.740 0.000 0.000 0.264 108 N C 0.842 176.094 175.510 -0.431 0.000 1.031 108 N CA 0.011 52.759 53.050 -0.503 0.000 0.951 108 N CB 1.907 39.730 38.487 -1.107 0.000 1.101 108 N HN 0.619 nan 8.380 nan 0.000 0.488 109 G N 0.800 109.560 108.800 -0.067 0.000 2.583 109 G HA2 0.038 3.998 3.960 0.000 0.000 0.214 109 G HA3 0.038 3.998 3.960 0.000 0.000 0.214 109 G C 0.805 175.896 174.900 0.319 0.000 2.072 109 G CA 0.304 45.476 45.100 0.121 0.000 0.745 109 G HN 0.539 nan 8.290 nan 0.000 0.762 110 S N -1.377 114.521 115.700 0.329 0.000 2.769 110 S HA 0.242 4.712 4.470 0.000 0.000 0.258 110 S C 0.692 175.708 174.600 0.694 0.000 1.080 110 S CA -0.145 58.396 58.200 0.570 0.000 0.943 110 S CB 0.024 63.595 63.200 0.619 0.000 0.893 110 S HN 0.347 nan 8.310 nan 0.000 0.490 111 Q N 1.543 121.586 119.800 0.405 0.000 2.315 111 Q HA 0.418 4.758 4.340 0.000 0.000 0.289 111 Q C -0.684 175.554 176.000 0.397 0.000 1.044 111 Q CA 0.354 56.323 55.803 0.276 0.000 0.920 111 Q CB 0.262 29.088 28.738 0.146 0.000 1.214 111 Q HN 0.675 nan 8.270 nan 0.000 0.392 112 F N 0.227 120.363 119.950 0.311 0.000 2.726 112 F HA 0.800 5.327 4.527 0.000 0.000 0.324 112 F C -1.175 174.816 175.800 0.318 0.000 1.140 112 F CA -1.731 56.460 58.000 0.318 0.000 0.964 112 F CB 1.079 40.251 39.000 0.286 0.000 1.399 112 F HN 0.381 nan 8.300 nan 0.000 0.491 113 F N -0.318 119.743 119.950 0.184 0.000 2.601 113 F HA 0.832 5.359 4.527 0.000 0.000 0.309 113 F C -1.865 174.004 175.800 0.116 0.000 1.089 113 F CA -1.956 56.077 58.000 0.055 0.000 0.940 113 F CB 1.508 40.440 39.000 -0.113 0.000 1.273 113 F HN 0.441 nan 8.300 nan 0.000 0.450 114 I N 2.977 123.694 120.570 0.245 0.000 2.382 114 I HA 0.325 4.495 4.170 0.000 0.000 0.285 114 I C -0.648 175.529 176.117 0.102 0.000 1.007 114 I CA -0.671 60.696 61.300 0.113 0.000 1.142 114 I CB 1.240 39.387 38.000 0.245 0.000 1.289 114 I HN 0.700 nan 8.210 nan 0.000 0.453 115 C N 3.736 123.073 119.300 0.061 0.000 2.634 115 C HA 0.121 4.581 4.460 0.000 0.000 0.418 115 C C 1.958 176.984 174.990 0.060 0.000 1.373 115 C CA -0.152 58.916 59.018 0.084 0.000 1.756 115 C CB -0.253 27.546 27.740 0.099 0.000 2.589 115 C HN 0.883 nan 8.230 nan 0.000 0.602 116 T N -0.943 113.649 114.554 0.063 0.000 3.069 116 T HA 0.487 4.837 4.350 0.000 0.000 0.252 116 T C 0.285 175.035 174.700 0.084 0.000 1.053 116 T CA 0.532 62.671 62.100 0.065 0.000 0.964 116 T CB 0.160 69.063 68.868 0.059 0.000 1.005 116 T HN 1.038 nan 8.240 nan 0.000 0.532 117 A N 0.765 123.650 122.820 0.110 0.000 2.588 117 A HA 0.672 4.992 4.320 0.000 0.000 0.290 117 A C -1.118 176.524 177.584 0.097 0.000 1.136 117 A CA -1.130 50.976 52.037 0.114 0.000 0.681 117 A CB 1.077 20.172 19.000 0.158 0.000 1.282 117 A HN 0.240 nan 8.150 nan 0.000 0.421 118 K N 0.929 121.369 120.400 0.067 0.000 2.379 118 K HA 0.339 4.659 4.320 0.000 0.000 0.284 118 K C -0.422 176.085 176.600 -0.155 0.000 1.044 118 K CA 0.821 57.106 56.287 -0.003 0.000 0.974 118 K CB 0.193 32.698 32.500 0.008 0.000 0.962 118 K HN 0.746 nan 8.250 nan 0.000 0.474 119 T N 1.660 116.029 114.554 -0.308 0.000 3.390 119 T HA 0.112 4.462 4.350 0.000 0.000 0.351 119 T C 0.825 174.939 174.700 -0.977 0.000 1.759 119 T CA -0.759 60.765 62.100 -0.960 0.000 1.561 119 T CB 0.571 69.129 68.868 -0.517 0.000 1.011 119 T HN 0.743 nan 8.240 nan 0.000 0.689 120 E N 1.290 121.059 120.200 -0.718 0.000 2.160 120 E HA -0.210 4.140 4.350 0.000 0.000 0.195 120 E C 1.225 177.710 176.600 -0.192 0.000 0.991 120 E CA 1.157 57.393 56.400 -0.274 0.000 0.810 120 E CB -0.595 29.081 29.700 -0.039 0.000 0.742 120 E HN 0.943 nan 8.360 nan 0.000 0.466 121 W N 1.247 122.540 121.300 -0.012 0.000 2.721 121 W HA 0.154 4.814 4.660 0.000 0.000 0.245 121 W C 1.439 177.930 176.519 -0.046 0.000 1.276 121 W CA 0.038 57.363 57.345 -0.033 0.000 1.342 121 W CB -0.394 29.038 29.460 -0.046 0.000 1.135 121 W HN -0.107 nan 8.180 nan 0.000 0.654 122 L N 1.056 122.084 121.223 -0.325 0.000 2.607 122 L HA 0.135 4.475 4.340 0.000 0.000 0.228 122 L C 0.101 176.912 176.870 -0.098 0.000 1.123 122 L CA -0.109 54.602 54.840 -0.216 0.000 0.890 122 L CB -0.611 41.083 42.059 -0.608 0.000 1.103 122 L HN -0.218 nan 8.230 nan 0.000 0.468 123 D N 1.068 121.441 120.400 -0.045 0.000 2.383 123 D HA 0.305 4.945 4.640 0.000 0.000 0.252 123 D C 1.246 177.454 176.300 -0.152 0.000 1.166 123 D CA 1.114 55.140 54.000 0.045 0.000 0.879 123 D CB 1.409 42.245 40.800 0.060 0.000 1.164 123 D HN 0.245 nan 8.370 nan 0.000 0.462 124 G N 2.584 111.130 108.800 -0.423 0.000 2.217 124 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 124 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 124 G C 1.217 175.335 174.900 -1.304 0.000 0.990 124 G CA 0.096 44.621 45.100 -0.959 0.000 0.627 124 G HN 0.476 nan 8.290 nan 0.000 0.522 125 K N -0.262 119.725 120.400 -0.689 0.000 2.350 125 K HA 0.175 4.495 4.320 0.000 0.000 0.196 125 K C 0.316 176.638 176.600 -0.464 0.000 1.084 125 K CA 0.382 56.376 56.287 -0.489 0.000 0.967 125 K CB 0.410 32.744 32.500 -0.276 0.000 0.950 125 K HN 0.570 nan 8.250 nan 0.000 0.512 126 H N 0.324 119.469 119.070 0.126 0.000 2.637 126 H HA 0.263 4.819 4.556 0.000 0.000 0.363 126 H C -0.654 175.028 175.328 0.590 0.000 1.131 126 H CA -0.822 55.491 56.048 0.442 0.000 1.183 126 H CB 2.263 32.364 29.762 0.565 0.000 1.637 126 H HN -0.275 nan 8.280 nan 0.000 0.531 127 V N 3.056 123.361 119.914 0.652 0.000 2.432 127 V HA 0.107 4.227 4.120 0.000 0.000 0.271 127 V C 0.600 176.907 176.094 0.354 0.000 1.046 127 V CA -0.689 61.903 62.300 0.486 0.000 0.945 127 V CB 0.872 32.887 31.823 0.321 0.000 0.992 127 V HN 0.379 nan 8.190 nan 0.000 0.471 128 V N 6.491 126.508 119.914 0.172 0.000 2.432 128 V HA 0.340 4.460 4.120 0.000 0.000 0.275 128 V C 0.421 176.596 176.094 0.135 0.000 1.043 128 V CA -0.063 62.210 62.300 -0.045 0.000 0.925 128 V CB 0.882 32.536 31.823 -0.282 0.000 0.985 128 V HN 0.948 nan 8.190 nan 0.000 0.466 129 F N 1.805 121.731 119.950 -0.040 0.000 2.798 129 F HA 0.828 5.355 4.527 0.000 0.000 0.328 129 F C 0.566 176.416 175.800 0.084 0.000 1.098 129 F CA -0.115 57.911 58.000 0.043 0.000 1.172 129 F CB 0.254 39.236 39.000 -0.030 0.000 1.072 129 F HN 0.544 nan 8.300 nan 0.000 0.555 130 G N 0.956 109.567 108.800 -0.315 0.000 2.600 130 G HA2 0.544 4.504 3.960 0.000 0.000 0.293 130 G HA3 0.544 4.504 3.960 0.000 0.000 0.293 130 G C -2.083 172.663 174.900 -0.257 0.000 1.408 130 G CA -0.875 43.979 45.100 -0.409 0.000 0.782 130 G HN 0.390 nan 8.290 nan 0.000 0.482 131 K N -1.465 118.782 120.400 -0.254 0.000 2.509 131 K HA 0.747 5.067 4.320 0.000 0.000 0.266 131 K C -1.331 175.275 176.600 0.010 0.000 0.987 131 K CA -0.919 55.327 56.287 -0.070 0.000 0.868 131 K CB 2.147 34.680 32.500 0.055 0.000 1.421 131 K HN 0.363 nan 8.250 nan 0.000 0.444 132 V N 3.174 123.117 119.914 0.049 0.000 2.470 132 V HA 0.077 4.197 4.120 0.000 0.000 0.276 132 V C 1.007 177.050 176.094 -0.084 0.000 1.040 132 V CA -0.101 62.187 62.300 -0.021 0.000 1.008 132 V CB 0.850 32.653 31.823 -0.033 0.000 0.990 132 V HN 0.811 nan 8.190 nan 0.000 0.477 133 K N 3.187 123.501 120.400 -0.144 0.000 2.019 133 K HA 0.182 4.502 4.320 0.000 0.000 0.209 133 K C 0.356 176.893 176.600 -0.106 0.000 1.032 133 K CA 0.681 56.901 56.287 -0.112 0.000 0.947 133 K CB 0.263 32.696 32.500 -0.113 0.000 0.757 133 K HN 0.689 nan 8.250 nan 0.000 0.444 134 E N -1.007 119.110 120.200 -0.138 0.000 2.222 134 E HA 0.324 4.675 4.350 0.000 0.000 0.267 134 E C -0.756 175.760 176.600 -0.139 0.000 0.884 134 E CA -0.259 56.076 56.400 -0.109 0.000 0.764 134 E CB 1.995 31.644 29.700 -0.084 0.000 1.169 134 E HN 0.566 nan 8.360 nan 0.000 0.413 135 G N 2.421 111.162 108.800 -0.098 0.000 2.186 135 G HA2 -0.206 3.754 3.960 0.000 0.000 0.130 135 G HA3 -0.206 3.754 3.960 0.000 0.000 0.130 135 G C 0.454 175.310 174.900 -0.073 0.000 1.031 135 G CA 0.019 45.066 45.100 -0.089 0.000 0.697 135 G HN 0.470 nan 8.290 nan 0.000 0.494 136 M N 0.501 120.070 119.600 -0.052 0.000 2.394 136 M HA 0.186 4.666 4.480 0.000 0.000 0.264 136 M C 1.911 178.206 176.300 -0.010 0.000 1.073 136 M CA 1.863 57.147 55.300 -0.026 0.000 1.111 136 M CB -0.622 31.968 32.600 -0.016 0.000 1.401 136 M HN 0.353 nan 8.290 nan 0.000 0.448 137 N N -0.307 118.387 118.700 -0.011 0.000 2.188 137 N HA -0.093 4.647 4.740 0.000 0.000 0.184 137 N C 1.351 176.867 175.510 0.010 0.000 1.018 137 N CA 1.435 54.485 53.050 0.000 0.000 0.858 137 N CB -0.170 38.316 38.487 -0.002 0.000 0.989 137 N HN 0.276 nan 8.380 nan 0.000 0.426 138 I N 0.092 120.667 120.570 0.007 0.000 2.353 138 I HA -0.096 4.074 4.170 0.000 0.000 0.248 138 I C 1.852 177.981 176.117 0.021 0.000 1.119 138 I CA 0.850 62.163 61.300 0.023 0.000 1.417 138 I CB -1.151 36.861 38.000 0.020 0.000 1.078 138 I HN -0.014 nan 8.210 nan 0.000 0.421 139 V N 0.811 120.729 119.914 0.006 0.000 2.548 139 V HA -0.178 3.942 4.120 0.000 0.000 0.249 139 V C 2.331 178.429 176.094 0.006 0.000 1.055 139 V CA 1.343 63.641 62.300 -0.002 0.000 1.065 139 V CB -0.732 31.104 31.823 0.021 0.000 0.681 139 V HN 0.390 nan 8.190 nan 0.000 0.462 140 E N 0.323 120.531 120.200 0.014 0.000 2.216 140 E HA -0.037 4.313 4.350 0.000 0.000 0.192 140 E C 2.270 178.881 176.600 0.019 0.000 0.988 140 E CA 1.007 57.416 56.400 0.015 0.000 0.834 140 E CB -0.208 29.498 29.700 0.011 0.000 0.772 140 E HN 0.601 nan 8.360 nan 0.000 0.479 141 A N 0.440 123.284 122.820 0.041 0.000 2.016 141 A HA -0.077 4.243 4.320 0.000 0.000 0.217 141 A C 2.013 179.704 177.584 0.178 0.000 1.162 141 A CA 0.767 52.852 52.037 0.080 0.000 0.662 141 A CB -0.220 18.844 19.000 0.106 0.000 0.812 141 A HN 0.134 nan 8.150 nan 0.000 0.450 142 M N -0.740 118.947 119.600 0.145 0.000 2.229 142 M HA -0.116 4.364 4.480 0.000 0.000 0.264 142 M C 1.893 178.304 176.300 0.186 0.000 1.063 142 M CA 1.179 56.592 55.300 0.189 0.000 1.114 142 M CB -0.229 32.342 32.600 -0.049 0.000 1.387 142 M HN 0.463 nan 8.290 nan 0.000 0.420 143 E N 0.462 120.702 120.200 0.067 0.000 2.118 143 E HA -0.241 4.109 4.350 0.000 0.000 0.195 143 E C 1.840 178.433 176.600 -0.012 0.000 0.992 143 E CA 1.233 57.651 56.400 0.030 0.000 0.804 143 E CB -0.203 29.504 29.700 0.012 0.000 0.741 143 E HN 0.558 nan 8.360 nan 0.000 0.458 144 R N -0.002 120.429 120.500 -0.115 0.000 2.328 144 R HA -0.085 4.255 4.340 0.000 0.000 0.207 144 R C 1.048 177.047 176.300 -0.502 0.000 1.056 144 R CA 1.024 56.930 56.100 -0.323 0.000 1.016 144 R CB -0.206 29.841 30.300 -0.421 0.000 0.872 144 R HN 0.129 nan 8.270 nan 0.000 0.471 145 F N 0.462 120.413 119.950 0.002 0.000 2.704 145 F HA 0.385 4.912 4.527 0.000 0.000 0.304 145 F C 1.718 177.527 175.800 0.015 0.000 1.094 145 F CA -0.104 57.902 58.000 0.009 0.000 1.275 145 F CB 0.409 39.414 39.000 0.008 0.000 1.073 145 F HN 0.109 nan 8.300 nan 0.000 0.586 146 G N 0.100 108.983 108.800 0.138 0.000 2.489 146 G HA2 0.472 4.432 3.960 0.000 0.000 0.271 146 G HA3 0.472 4.432 3.960 0.000 0.000 0.271 146 G C -0.265 174.678 174.900 0.071 0.000 1.427 146 G CA 0.297 45.457 45.100 0.101 0.000 1.057 146 G HN 0.244 nan 8.290 nan 0.000 0.532 147 S N -2.825 112.914 115.700 0.065 0.000 2.703 147 S HA 0.435 4.905 4.470 0.000 0.000 0.273 147 S C 0.674 175.308 174.600 0.058 0.000 1.178 147 S CA -0.523 57.709 58.200 0.054 0.000 0.838 147 S CB 1.805 65.038 63.200 0.055 0.000 1.178 147 S HN 0.553 nan 8.310 nan 0.000 0.494 148 R N 1.809 122.338 120.500 0.048 0.000 2.066 148 R HA -0.001 4.339 4.340 0.000 0.000 0.232 148 R C 1.768 178.103 176.300 0.059 0.000 1.131 148 R CA 2.537 58.667 56.100 0.050 0.000 0.955 148 R CB -1.407 28.910 30.300 0.029 0.000 0.851 148 R HN 0.888 nan 8.270 nan 0.000 0.432 149 N N -1.586 117.145 118.700 0.052 0.000 2.494 149 N HA 0.077 4.817 4.740 0.000 0.000 0.182 149 N C 1.034 176.585 175.510 0.068 0.000 1.076 149 N CA 0.959 54.042 53.050 0.055 0.000 0.908 149 N CB 0.360 38.874 38.487 0.046 0.000 0.967 149 N HN 0.378 nan 8.380 nan 0.000 0.449 150 G N 0.043 108.885 108.800 0.070 0.000 2.254 150 G HA2 -0.342 3.618 3.960 0.000 0.000 0.225 150 G HA3 -0.342 3.618 3.960 0.000 0.000 0.225 150 G C -0.013 174.930 174.900 0.071 0.000 1.003 150 G CA 0.012 45.151 45.100 0.065 0.000 0.622 150 G HN 0.545 nan 8.290 nan 0.000 0.507 151 K N 2.692 123.139 120.400 0.078 0.000 2.453 151 K HA 0.381 4.701 4.320 0.000 0.000 0.280 151 K C 1.024 177.679 176.600 0.091 0.000 1.045 151 K CA 0.697 57.037 56.287 0.087 0.000 1.059 151 K CB 0.074 32.619 32.500 0.076 0.000 0.901 151 K HN 0.414 nan 8.250 nan 0.000 0.475 152 T N 1.148 115.765 114.554 0.104 0.000 2.884 152 T HA 0.044 4.394 4.350 0.000 0.000 0.298 152 T C 1.374 176.143 174.700 0.115 0.000 0.998 152 T CA -0.273 61.899 62.100 0.121 0.000 1.124 152 T CB 1.552 70.493 68.868 0.122 0.000 0.931 152 T HN 0.628 nan 8.240 nan 0.000 0.531 153 S N 1.791 117.580 115.700 0.147 0.000 2.371 153 S HA 0.034 4.504 4.470 0.000 0.000 0.224 153 S C 0.641 175.317 174.600 0.126 0.000 1.029 153 S CA 0.320 58.601 58.200 0.135 0.000 0.978 153 S CB -0.215 63.077 63.200 0.154 0.000 0.833 153 S HN 0.636 nan 8.310 nan 0.000 0.466 154 K N 2.241 122.726 120.400 0.141 0.000 2.316 154 K HA 0.326 4.646 4.320 0.000 0.000 0.251 154 K C -0.981 175.602 176.600 -0.028 0.000 0.934 154 K CA -0.627 55.684 56.287 0.041 0.000 0.802 154 K CB 1.776 34.274 32.500 -0.002 0.000 1.171 154 K HN 0.480 nan 8.250 nan 0.000 0.426 155 K N 2.838 123.219 120.400 -0.033 0.000 2.315 155 K HA 0.263 4.583 4.320 0.000 0.000 0.291 155 K C -0.015 176.548 176.600 -0.062 0.000 1.074 155 K CA -0.022 56.252 56.287 -0.021 0.000 0.936 155 K CB -0.182 32.317 32.500 -0.001 0.000 1.049 155 K HN 0.443 nan 8.250 nan 0.000 0.471 156 I N 4.076 124.623 120.570 -0.039 0.000 2.337 156 I HA 0.038 4.208 4.170 0.000 0.000 0.291 156 I C 0.407 176.592 176.117 0.113 0.000 1.046 156 I CA -0.178 61.102 61.300 -0.033 0.000 1.324 156 I CB 1.009 38.984 38.000 -0.041 0.000 1.409 156 I HN 0.767 nan 8.210 nan 0.000 0.494 157 T N 3.563 118.169 114.554 0.088 0.000 2.916 157 T HA 0.619 4.969 4.350 0.000 0.000 0.292 157 T C -0.303 174.469 174.700 0.119 0.000 1.055 157 T CA -0.798 61.371 62.100 0.115 0.000 1.009 157 T CB 1.944 70.840 68.868 0.046 0.000 1.118 157 T HN 0.285 nan 8.240 nan 0.000 0.497 158 I N 2.454 123.064 120.570 0.066 0.000 2.256 158 I HA 0.347 4.518 4.170 0.000 0.000 0.294 158 I C 1.581 177.682 176.117 -0.027 0.000 1.127 158 I CA -0.706 60.573 61.300 -0.035 0.000 1.247 158 I CB 0.598 38.397 38.000 -0.334 0.000 1.460 158 I HN 0.968 nan 8.210 nan 0.000 0.511 159 A N 4.020 126.854 122.820 0.024 0.000 1.969 159 A HA -0.082 4.238 4.320 0.000 0.000 0.218 159 A C 0.687 178.292 177.584 0.035 0.000 1.169 159 A CA 1.314 53.369 52.037 0.030 0.000 0.635 159 A CB -0.104 18.923 19.000 0.045 0.000 0.810 159 A HN 0.637 nan 8.150 nan 0.000 0.445 160 D N -2.219 118.216 120.400 0.057 0.000 2.927 160 D HA 0.488 5.129 4.640 0.000 0.000 0.219 160 D C -1.278 175.017 176.300 -0.008 0.000 1.248 160 D CA -0.110 53.942 54.000 0.087 0.000 0.861 160 D CB 1.779 42.722 40.800 0.240 0.000 1.677 160 D HN 0.416 nan 8.370 nan 0.000 0.511 161 C N 1.558 120.711 119.300 -0.244 0.000 2.985 161 C HA 1.125 5.585 4.460 0.000 0.000 0.314 161 C C 0.276 174.798 174.990 -0.779 0.000 1.215 161 C CA -0.119 58.545 59.018 -0.589 0.000 1.414 161 C CB 1.086 28.651 27.740 -0.292 0.000 1.842 161 C HN 0.733 nan 8.230 nan 0.000 0.477 162 G N 0.997 109.084 108.800 -1.189 0.000 2.435 162 G HA2 0.551 4.511 3.960 0.000 0.000 0.296 162 G HA3 0.551 4.511 3.960 0.000 0.000 0.296 162 G C -2.333 172.408 174.900 -0.266 0.000 1.240 162 G CA -0.397 44.372 45.100 -0.551 0.000 0.872 162 G HN 1.026 nan 8.290 nan 0.000 0.480 163 Q N -0.170 119.667 119.800 0.062 0.000 2.337 163 Q HA 0.698 5.038 4.340 0.000 0.000 0.266 163 Q C -0.324 175.830 176.000 0.257 0.000 1.023 163 Q CA -0.674 55.217 55.803 0.146 0.000 0.829 163 Q CB 1.872 30.647 28.738 0.062 0.000 1.306 163 Q HN 0.490 nan 8.270 nan 0.000 0.449 164 L N 1.778 123.137 121.223 0.227 0.000 2.946 164 L HA 0.454 4.794 4.340 0.000 0.000 0.189 164 L C 0.075 176.989 176.870 0.074 0.000 1.249 164 L CA -0.496 54.433 54.840 0.150 0.000 1.098 164 L CB 0.217 42.347 42.059 0.119 0.000 2.064 164 L HN 0.896 nan 8.230 nan 0.000 0.522 165 E N 0.000 120.222 120.200 0.037 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.411 56.400 0.019 0.000 0.976 165 E CB 0.000 29.712 29.700 0.019 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440