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 3odi_1_E 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 2.761 122.693 119.914 0.030 0.000 2.614 2 V HA 0.222 4.375 4.120 0.055 0.000 0.291 2 V C 0.185 176.306 176.094 0.046 0.000 1.049 2 V CA -0.677 61.645 62.300 0.036 0.000 1.038 2 V CB 0.839 32.680 31.823 0.030 0.000 0.980 2 V HN 0.722 nan 8.190 nan 0.000 0.481 3 N N 5.925 124.661 118.700 0.060 0.000 2.447 3 N HA 0.151 4.924 4.740 0.055 0.000 0.263 3 N C -2.218 173.321 175.510 0.048 0.000 1.226 3 N CA -0.949 52.143 53.050 0.069 0.000 0.906 3 N CB 0.458 39.009 38.487 0.107 0.000 1.060 3 N HN 0.486 nan 8.380 nan 0.000 0.468 4 P HA 0.150 nan 4.420 nan 0.000 0.274 4 P C -0.622 176.704 177.300 0.042 0.000 1.231 4 P CA -0.205 62.922 63.100 0.045 0.000 0.790 4 P CB 0.761 32.492 31.700 0.050 0.000 0.951 5 T N 1.159 115.748 114.554 0.059 0.000 2.807 5 T HA 0.461 4.844 4.350 0.055 0.000 0.279 5 T C -0.050 174.726 174.700 0.126 0.000 0.993 5 T CA -0.458 61.687 62.100 0.074 0.000 0.970 5 T CB 0.979 69.882 68.868 0.059 0.000 0.950 5 T HN 0.341 nan 8.240 nan 0.000 0.441 6 V N 1.348 121.360 119.914 0.163 0.000 2.815 6 V HA 0.960 5.113 4.120 0.055 0.000 0.314 6 V C -0.833 175.405 176.094 0.240 0.000 1.064 6 V CA -1.393 61.017 62.300 0.183 0.000 0.952 6 V CB 1.369 33.287 31.823 0.158 0.000 1.020 6 V HN 0.790 nan 8.190 nan 0.000 0.439 7 F N 1.299 121.338 119.950 0.149 0.000 2.546 7 F HA 0.907 5.467 4.527 0.055 0.000 0.320 7 F C -1.536 174.507 175.800 0.404 0.000 1.076 7 F CA -1.416 56.669 58.000 0.142 0.000 0.928 7 F CB 1.788 40.844 39.000 0.092 0.000 1.189 7 F HN 0.399 nan 8.300 nan 0.000 0.465 8 F N 2.139 122.259 119.950 0.283 0.000 2.449 8 F HA 0.333 4.892 4.527 0.054 0.000 0.342 8 F C -0.408 175.576 175.800 0.306 0.000 1.127 8 F CA -1.523 56.629 58.000 0.254 0.000 0.975 8 F CB 1.489 40.720 39.000 0.385 0.000 1.146 8 F HN 0.507 nan 8.300 nan 0.000 0.444 9 D N 4.877 125.563 120.400 0.476 0.000 2.380 9 D HA 0.235 4.908 4.640 0.055 0.000 0.230 9 D C 0.239 176.676 176.300 0.228 0.000 1.154 9 D CA 0.002 54.195 54.000 0.323 0.000 0.859 9 D CB 1.337 42.312 40.800 0.292 0.000 1.045 9 D HN 0.124 nan 8.370 nan 0.000 0.495 10 I N 1.818 122.513 120.570 0.208 0.000 2.395 10 I HA 0.358 4.561 4.170 0.055 0.000 0.289 10 I C 0.713 176.894 176.117 0.107 0.000 1.023 10 I CA -0.725 60.677 61.300 0.169 0.000 1.350 10 I CB 0.905 39.004 38.000 0.165 0.000 1.409 10 I HN 0.197 nan 8.210 nan 0.000 0.507 11 A N 6.581 129.450 122.820 0.082 0.000 2.340 11 A HA 0.737 5.091 4.320 0.055 0.000 0.331 11 A C -0.661 176.918 177.584 -0.009 0.000 1.140 11 A CA -0.525 51.534 52.037 0.038 0.000 0.801 11 A CB 1.494 20.514 19.000 0.032 0.000 1.234 11 A HN 0.429 nan 8.150 nan 0.000 0.469 12 V N 3.363 123.240 119.914 -0.062 0.000 2.357 12 V HA 0.324 4.477 4.120 0.055 0.000 0.284 12 V C 0.326 176.328 176.094 -0.154 0.000 1.018 12 V CA -0.174 62.011 62.300 -0.192 0.000 0.841 12 V CB 0.400 32.033 31.823 -0.318 0.000 0.991 12 V HN 1.126 nan 8.190 nan 0.000 0.437 13 D N 4.724 125.036 120.400 -0.148 0.000 4.334 13 D HA -0.269 4.405 4.640 0.055 0.000 0.183 13 D C 1.552 177.826 176.300 -0.043 0.000 0.667 13 D CA 2.426 56.376 54.000 -0.084 0.000 1.106 13 D CB -0.996 39.755 40.800 -0.082 0.000 0.544 13 D HN 0.776 nan 8.370 nan 0.000 0.458 14 G N 1.042 109.823 108.800 -0.033 0.000 2.850 14 G HA2 0.145 4.138 3.960 0.055 0.000 0.211 14 G HA3 0.145 4.138 3.960 0.055 0.000 0.211 14 G C 0.235 175.132 174.900 -0.005 0.000 1.124 14 G CA 0.587 45.679 45.100 -0.013 0.000 0.769 14 G HN 0.541 nan 8.290 nan 0.000 0.535 15 E N 1.731 121.925 120.200 -0.011 0.000 2.200 15 E HA 0.358 4.741 4.350 0.055 0.000 0.283 15 E C -2.808 173.799 176.600 0.013 0.000 1.015 15 E CA -2.379 54.023 56.400 0.003 0.000 0.819 15 E CB 1.561 31.263 29.700 0.004 0.000 1.081 15 E HN -0.110 nan 8.360 nan 0.000 0.397 16 P HA -0.091 nan 4.420 nan 0.000 0.261 16 P C -0.174 177.151 177.300 0.042 0.000 1.183 16 P CA 0.031 63.154 63.100 0.039 0.000 0.761 16 P CB 0.522 32.245 31.700 0.039 0.000 0.785 17 L N 3.582 124.838 121.223 0.054 0.000 2.347 17 L HA 0.563 4.936 4.340 0.055 0.000 0.196 17 L C 0.799 177.706 176.870 0.062 0.000 1.072 17 L CA 1.682 56.559 54.840 0.063 0.000 0.817 17 L CB -0.367 41.738 42.059 0.077 0.000 1.029 17 L HN 0.574 nan 8.230 nan 0.000 0.478 18 G N -0.636 108.206 108.800 0.070 0.000 2.313 18 G HA2 0.260 4.253 3.960 0.055 0.000 0.296 18 G HA3 0.260 4.253 3.960 0.055 0.000 0.296 18 G C -1.703 173.250 174.900 0.089 0.000 1.356 18 G CA -0.774 44.363 45.100 0.062 0.000 0.833 18 G HN 0.198 nan 8.290 nan 0.000 0.552 19 R N -0.171 120.371 120.500 0.070 0.000 2.393 19 R HA 0.682 5.055 4.340 0.055 0.000 0.310 19 R C -0.943 175.381 176.300 0.040 0.000 0.968 19 R CA -0.496 55.665 56.100 0.101 0.000 0.867 19 R CB 1.666 32.007 30.300 0.069 0.000 1.124 19 R HN 0.383 nan 8.270 nan 0.000 0.450 20 V N 3.672 123.615 119.914 0.048 0.000 2.435 20 V HA 0.393 4.546 4.120 0.055 0.000 0.290 20 V C -0.189 175.695 176.094 -0.349 0.000 1.030 20 V CA -0.630 61.550 62.300 -0.199 0.000 0.881 20 V CB 1.567 33.238 31.823 -0.254 0.000 0.983 20 V HN 0.952 nan 8.190 nan 0.000 0.445 21 S N 4.142 119.554 115.700 -0.479 0.000 2.532 21 S HA 0.868 5.371 4.470 0.055 0.000 0.301 21 S C -1.136 173.059 174.600 -0.676 0.000 1.083 21 S CA -0.585 57.374 58.200 -0.402 0.000 1.025 21 S CB 1.491 64.621 63.200 -0.117 0.000 1.056 21 S HN 0.334 nan 8.310 nan 0.000 0.494 22 F N 0.534 120.395 119.950 -0.149 0.000 2.532 22 F HA 0.535 5.093 4.527 0.053 0.000 0.321 22 F C 0.335 176.004 175.800 -0.218 0.000 1.089 22 F CA -0.863 56.991 58.000 -0.244 0.000 0.926 22 F CB 1.737 40.510 39.000 -0.379 0.000 1.168 22 F HN 0.748 nan 8.300 nan 0.000 0.459 23 E N 3.421 123.555 120.200 -0.110 0.000 2.227 23 E HA 0.477 4.860 4.350 0.055 0.000 0.282 23 E C -1.486 174.835 176.600 -0.465 0.000 1.015 23 E CA -0.485 55.796 56.400 -0.197 0.000 0.823 23 E CB 0.867 30.477 29.700 -0.151 0.000 1.081 23 E HN 0.616 nan 8.360 nan 0.000 0.396 24 L N 4.819 125.859 121.223 -0.305 0.000 2.282 24 L HA 0.327 4.701 4.340 0.055 0.000 0.288 24 L C -0.486 176.267 176.870 -0.195 0.000 1.033 24 L CA -0.933 53.711 54.840 -0.327 0.000 0.807 24 L CB 0.677 42.704 42.059 -0.053 0.000 1.209 24 L HN 0.626 nan 8.230 nan 0.000 0.423 25 F N 2.253 122.206 119.950 0.006 0.000 2.659 25 F HA 0.183 4.744 4.527 0.055 0.000 0.360 25 F C 1.469 177.291 175.800 0.036 0.000 1.218 25 F CA -0.549 57.456 58.000 0.009 0.000 1.317 25 F CB -0.422 38.567 39.000 -0.017 0.000 1.697 25 F HN 0.598 nan 8.300 nan 0.000 0.637 26 A N 0.474 123.400 122.820 0.177 0.000 2.172 26 A HA -0.157 4.196 4.320 0.055 0.000 0.216 26 A C 1.938 179.583 177.584 0.101 0.000 1.154 26 A CA 1.383 53.492 52.037 0.120 0.000 0.701 26 A CB -0.525 18.525 19.000 0.084 0.000 0.789 26 A HN 0.534 nan 8.150 nan 0.000 0.465 27 D N -1.100 119.370 120.400 0.116 0.000 2.349 27 D HA -0.028 4.645 4.640 0.055 0.000 0.224 27 D C 1.227 177.559 176.300 0.052 0.000 1.029 27 D CA 0.580 54.622 54.000 0.070 0.000 0.879 27 D CB 0.063 40.898 40.800 0.058 0.000 0.906 27 D HN 0.318 nan 8.370 nan 0.000 0.528 28 K N 0.004 120.452 120.400 0.080 0.000 2.424 28 K HA 0.149 4.502 4.320 0.055 0.000 0.200 28 K C 0.649 177.284 176.600 0.059 0.000 1.279 28 K CA 0.553 56.871 56.287 0.051 0.000 0.918 28 K CB 1.718 34.240 32.500 0.038 0.000 1.287 28 K HN 0.152 nan 8.250 nan 0.000 0.502 29 V N 0.803 120.776 119.914 0.099 0.000 2.462 29 V HA 0.264 4.417 4.120 0.055 0.000 0.257 29 V C -2.241 173.903 176.094 0.084 0.000 0.944 29 V CA -1.416 60.934 62.300 0.084 0.000 0.903 29 V CB 1.233 33.126 31.823 0.117 0.000 1.128 29 V HN -0.133 nan 8.190 nan 0.000 0.486 30 P HA -0.149 nan 4.420 nan 0.000 0.218 30 P C 1.467 178.787 177.300 0.034 0.000 1.149 30 P CA 1.392 64.519 63.100 0.046 0.000 0.817 30 P CB 0.660 32.374 31.700 0.024 0.000 0.785 31 K N -0.350 120.050 120.400 0.000 0.000 2.057 31 K HA -0.062 4.291 4.320 0.055 0.000 0.206 31 K C 2.009 178.622 176.600 0.023 0.000 1.050 31 K CA 1.773 58.027 56.287 -0.054 0.000 0.935 31 K CB -0.471 31.909 32.500 -0.200 0.000 0.715 31 K HN -0.010 nan 8.250 nan 0.000 0.439 32 T N 0.494 115.092 114.554 0.073 0.000 2.857 32 T HA -0.049 4.335 4.350 0.055 0.000 0.266 32 T C 1.821 176.468 174.700 -0.089 0.000 1.048 32 T CA 1.083 63.218 62.100 0.058 0.000 1.139 32 T CB -0.216 68.670 68.868 0.029 0.000 0.874 32 T HN 0.363 nan 8.240 nan 0.000 0.455 33 A N 1.673 124.517 122.820 0.039 0.000 1.877 33 A HA -0.111 4.242 4.320 0.055 0.000 0.216 33 A C 2.231 179.878 177.584 0.106 0.000 1.186 33 A CA 1.928 54.037 52.037 0.121 0.000 0.620 33 A CB -0.615 18.465 19.000 0.133 0.000 0.822 33 A HN 0.448 nan 8.150 nan 0.000 0.443 34 E N 0.701 120.941 120.200 0.068 0.000 2.077 34 E HA -0.223 4.160 4.350 0.055 0.000 0.193 34 E C 1.796 178.374 176.600 -0.037 0.000 0.989 34 E CA 1.795 58.216 56.400 0.036 0.000 0.800 34 E CB -0.482 29.256 29.700 0.063 0.000 0.746 34 E HN 0.632 nan 8.360 nan 0.000 0.452 35 N N -0.872 117.791 118.700 -0.060 0.000 2.069 35 N HA -0.192 4.581 4.740 0.055 0.000 0.191 35 N C 1.659 177.118 175.510 -0.085 0.000 1.031 35 N CA 1.656 54.583 53.050 -0.206 0.000 0.852 35 N CB -0.549 37.815 38.487 -0.205 0.000 1.018 35 N HN 0.269 nan 8.380 nan 0.000 0.423 36 F N 1.225 121.108 119.950 -0.112 0.000 2.134 36 F HA 0.014 4.573 4.527 0.053 0.000 0.299 36 F C 2.587 178.375 175.800 -0.020 0.000 1.097 36 F CA 1.185 59.188 58.000 0.005 0.000 1.264 36 F CB -0.300 38.731 39.000 0.051 0.000 1.001 36 F HN 0.006 nan 8.300 nan 0.000 0.479 37 R N 0.356 120.924 120.500 0.113 0.000 2.080 37 R HA -0.201 4.173 4.340 0.055 0.000 0.236 37 R C 2.350 178.557 176.300 -0.155 0.000 1.137 37 R CA 1.546 57.648 56.100 0.002 0.000 0.943 37 R CB -0.791 29.530 30.300 0.034 0.000 0.846 37 R HN 0.381 nan 8.270 nan 0.000 0.431 38 A N 0.912 123.612 122.820 -0.201 0.000 1.933 38 A HA -0.122 4.231 4.320 0.055 0.000 0.218 38 A C 2.224 179.555 177.584 -0.422 0.000 1.175 38 A CA 1.170 53.033 52.037 -0.289 0.000 0.628 38 A CB -0.466 18.347 19.000 -0.312 0.000 0.814 38 A HN 0.347 nan 8.150 nan 0.000 0.444 39 L N -0.578 120.329 121.223 -0.526 0.000 2.217 39 L HA -0.097 4.277 4.340 0.055 0.000 0.211 39 L C 2.653 179.064 176.870 -0.765 0.000 1.107 39 L CA 1.112 55.460 54.840 -0.820 0.000 0.783 39 L CB -0.222 41.113 42.059 -1.207 0.000 0.919 39 L HN 0.296 nan 8.230 nan 0.000 0.442 40 S N -0.880 114.524 115.700 -0.494 0.000 2.395 40 S HA -0.130 4.374 4.470 0.055 0.000 0.225 40 S C 2.090 176.545 174.600 -0.243 0.000 1.027 40 S CA 1.634 59.688 58.200 -0.243 0.000 0.965 40 S CB -0.169 62.928 63.200 -0.171 0.000 0.812 40 S HN 0.628 nan 8.310 nan 0.000 0.482 41 T N -1.439 112.967 114.554 -0.247 0.000 3.014 41 T HA 0.272 4.655 4.350 0.055 0.000 0.263 41 T C 1.672 176.238 174.700 -0.224 0.000 1.078 41 T CA 1.115 63.098 62.100 -0.196 0.000 1.135 41 T CB -0.409 68.368 68.868 -0.152 0.000 0.895 41 T HN 0.556 nan 8.240 nan 0.000 0.480 42 G N 2.313 110.921 108.800 -0.320 0.000 2.148 42 G HA2 -0.339 3.654 3.960 0.055 0.000 0.254 42 G HA3 -0.339 3.654 3.960 0.055 0.000 0.254 42 G C 0.638 175.337 174.900 -0.335 0.000 0.981 42 G CA 0.590 45.479 45.100 -0.352 0.000 0.670 42 G HN 0.811 nan 8.290 nan 0.000 0.528 43 E N 0.029 120.047 120.200 -0.303 0.000 2.463 43 E HA -0.066 4.317 4.350 0.055 0.000 0.201 43 E C 1.625 178.047 176.600 -0.298 0.000 1.045 43 E CA 0.960 57.212 56.400 -0.247 0.000 0.872 43 E CB -0.111 29.473 29.700 -0.193 0.000 0.797 43 E HN 0.419 nan 8.360 nan 0.000 0.538 44 K N -0.138 119.978 120.400 -0.473 0.000 2.358 44 K HA 0.132 4.485 4.320 0.055 0.000 0.197 44 K C 1.053 177.321 176.600 -0.552 0.000 1.025 44 K CA 0.593 56.543 56.287 -0.562 0.000 1.104 44 K CB 1.276 33.270 32.500 -0.844 0.000 0.855 44 K HN 0.336 nan 8.250 nan 0.000 0.531 45 G N 1.944 110.483 108.800 -0.436 0.000 2.159 45 G HA2 -0.243 3.750 3.960 0.055 0.000 0.227 45 G HA3 -0.243 3.750 3.960 0.055 0.000 0.227 45 G C -0.028 174.830 174.900 -0.070 0.000 0.986 45 G CA 0.283 45.269 45.100 -0.190 0.000 0.651 45 G HN 0.341 nan 8.290 nan 0.000 0.523 46 F N -2.697 117.132 119.950 -0.202 0.000 2.741 46 F HA 0.853 5.413 4.527 0.055 0.000 0.313 46 F C 0.480 175.906 175.800 -0.624 0.000 1.153 46 F CA -0.588 57.229 58.000 -0.305 0.000 0.931 46 F CB 0.948 39.874 39.000 -0.123 0.000 1.335 46 F HN 1.310 nan 8.300 nan 0.000 0.460 47 G N -0.154 108.114 108.800 -0.887 0.000 2.339 47 G HA2 0.101 4.094 3.960 0.055 0.000 0.275 47 G HA3 0.101 4.094 3.960 0.055 0.000 0.275 47 G C -1.290 173.065 174.900 -0.908 0.000 1.323 47 G CA -0.431 43.940 45.100 -1.215 0.000 0.927 47 G HN 0.690 nan 8.290 nan 0.000 0.486 48 Y N 0.752 120.768 120.300 -0.472 0.000 2.457 48 Y HA 0.265 4.850 4.550 0.058 0.000 0.292 48 Y C 1.993 177.755 175.900 -0.231 0.000 1.125 48 Y CA 0.673 58.601 58.100 -0.286 0.000 1.254 48 Y CB 0.001 38.279 38.460 -0.303 0.000 1.012 48 Y HN 0.315 nan 8.280 nan 0.000 0.555 49 K N 0.525 120.870 120.400 -0.091 0.000 2.453 49 K HA 0.145 4.499 4.320 0.055 0.000 0.280 49 K C 1.116 177.711 176.600 -0.008 0.000 1.045 49 K CA 1.086 57.333 56.287 -0.066 0.000 1.059 49 K CB -0.261 32.193 32.500 -0.076 0.000 0.901 49 K HN 0.558 nan 8.250 nan 0.000 0.475 50 G N 2.288 111.092 108.800 0.006 0.000 2.217 50 G HA2 -0.313 3.680 3.960 0.055 0.000 0.246 50 G HA3 -0.313 3.680 3.960 0.055 0.000 0.246 50 G C 0.109 175.061 174.900 0.085 0.000 0.990 50 G CA 0.386 45.511 45.100 0.041 0.000 0.627 50 G HN 0.791 nan 8.290 nan 0.000 0.522 51 S N -0.217 115.546 115.700 0.105 0.000 2.600 51 S HA 0.621 5.124 4.470 0.055 0.000 0.265 51 S C 0.838 175.482 174.600 0.073 0.000 1.325 51 S CA 0.156 58.456 58.200 0.167 0.000 1.002 51 S CB 1.553 64.862 63.200 0.182 0.000 0.921 51 S HN 1.848 nan 8.310 nan 0.000 0.554 52 C N 0.022 119.383 119.300 0.101 0.000 2.595 52 C HA 0.821 5.314 4.460 0.055 0.000 0.338 52 C C -0.580 174.400 174.990 -0.017 0.000 1.219 52 C CA -1.337 57.735 59.018 0.090 0.000 1.811 52 C CB -0.305 27.519 27.740 0.141 0.000 2.313 52 C HN 0.734 nan 8.230 nan 0.000 0.499 53 F N 2.581 122.559 119.950 0.048 0.000 2.368 53 F HA 0.317 4.873 4.527 0.047 0.000 0.362 53 F C 1.994 177.787 175.800 -0.011 0.000 1.137 53 F CA -0.085 57.906 58.000 -0.016 0.000 1.161 53 F CB 0.287 39.286 39.000 -0.002 0.000 1.265 53 F HN 0.802 nan 8.300 nan 0.000 0.530 54 H N 2.069 121.191 119.070 0.087 0.000 2.544 54 H HA 0.191 4.778 4.556 0.051 0.000 0.269 54 H C 0.349 175.725 175.328 0.079 0.000 0.970 54 H CA 0.144 56.234 56.048 0.071 0.000 1.219 54 H CB 0.417 30.196 29.762 0.029 0.000 1.421 54 H HN 0.478 nan 8.280 nan 0.000 0.555 55 R N 0.878 121.183 120.500 -0.326 0.000 2.539 55 R HA 0.459 4.832 4.340 0.055 0.000 0.295 55 R C -1.816 174.431 176.300 -0.088 0.000 1.138 55 R CA -0.369 55.627 56.100 -0.174 0.000 0.936 55 R CB 1.024 31.168 30.300 -0.260 0.000 1.182 55 R HN 0.097 nan 8.270 nan 0.000 0.459 56 I N 6.129 126.703 120.570 0.007 0.000 2.418 56 I HA 0.396 4.600 4.170 0.055 0.000 0.287 56 I C -0.436 175.713 176.117 0.053 0.000 1.008 56 I CA -0.714 60.601 61.300 0.025 0.000 1.104 56 I CB 2.075 40.106 38.000 0.053 0.000 1.264 56 I HN 0.498 nan 8.210 nan 0.000 0.438 57 I N 8.220 128.827 120.570 0.063 0.000 2.390 57 I HA 0.328 4.532 4.170 0.055 0.000 0.283 57 I C -2.371 173.839 176.117 0.156 0.000 1.016 57 I CA -2.036 59.351 61.300 0.145 0.000 1.151 57 I CB 1.345 39.524 38.000 0.299 0.000 1.293 57 I HN 0.195 nan 8.210 nan 0.000 0.458 58 P HA 0.017 nan 4.420 nan 0.000 0.262 58 P C 0.970 178.348 177.300 0.132 0.000 1.182 58 P CA 0.834 63.987 63.100 0.089 0.000 0.761 58 P CB 0.580 32.310 31.700 0.050 0.000 0.795 59 G N 1.380 110.260 108.800 0.134 0.000 2.179 59 G HA2 -0.325 3.668 3.960 0.055 0.000 0.260 59 G HA3 -0.325 3.668 3.960 0.055 0.000 0.260 59 G C 0.218 175.294 174.900 0.294 0.000 0.977 59 G CA 0.271 45.469 45.100 0.164 0.000 0.641 59 G HN 0.527 nan 8.290 nan 0.000 0.533 60 F N 0.207 120.219 119.950 0.103 0.000 1.965 60 F HA 0.715 5.268 4.527 0.044 0.000 0.237 60 F C 0.346 176.224 175.800 0.130 0.000 1.132 60 F CA 1.543 59.629 58.000 0.143 0.000 1.272 60 F CB 0.227 39.308 39.000 0.135 0.000 1.657 60 F HN 0.587 nan 8.300 nan 0.000 0.525 61 M N -0.164 119.334 119.600 -0.171 0.000 2.956 61 M HA 0.487 5.001 4.480 0.055 0.000 0.272 61 M C -2.068 174.158 176.300 -0.124 0.000 1.132 61 M CA -1.063 54.100 55.300 -0.228 0.000 0.805 61 M CB 1.677 33.996 32.600 -0.469 0.000 1.639 61 M HN -0.040 nan 8.290 nan 0.000 0.520 62 C N 1.416 120.715 119.300 -0.002 0.000 2.298 62 C HA 0.776 5.269 4.460 0.055 0.000 0.323 62 C C -0.541 174.584 174.990 0.225 0.000 1.284 62 C CA -0.354 58.699 59.018 0.059 0.000 1.577 62 C CB 0.990 28.686 27.740 -0.073 0.000 2.249 62 C HN 0.850 nan 8.230 nan 0.000 0.497 63 Q N 1.853 121.723 119.800 0.116 0.000 2.293 63 Q HA 0.651 5.024 4.340 0.055 0.000 0.261 63 Q C -0.009 175.818 176.000 -0.288 0.000 0.960 63 Q CA -0.016 55.740 55.803 -0.079 0.000 0.882 63 Q CB 1.580 30.164 28.738 -0.256 0.000 1.275 63 Q HN 1.000 nan 8.270 nan 0.000 0.445 64 G N 0.371 108.721 108.800 -0.749 0.000 3.021 64 G HA2 0.600 4.594 3.960 0.055 0.000 0.290 64 G HA3 0.600 4.594 3.960 0.055 0.000 0.290 64 G C 0.188 174.468 174.900 -1.034 0.000 1.291 64 G CA -0.164 44.292 45.100 -1.073 0.000 0.834 64 G HN 1.032 nan 8.290 nan 0.000 0.564 65 G N -0.756 107.626 108.800 -0.697 0.000 2.194 65 G HA2 -0.218 3.775 3.960 0.055 0.000 0.236 65 G HA3 -0.218 3.775 3.960 0.055 0.000 0.236 65 G C 0.217 175.271 174.900 0.256 0.000 0.987 65 G CA 0.702 45.800 45.100 -0.003 0.000 0.635 65 G HN 0.925 nan 8.290 nan 0.000 0.520 66 D N 1.002 121.405 120.400 0.006 0.000 2.470 66 D HA 0.429 5.102 4.640 0.055 0.000 0.226 66 D C 1.392 177.520 176.300 -0.287 0.000 1.196 66 D CA -0.741 53.158 54.000 -0.169 0.000 0.979 66 D CB -0.747 39.882 40.800 -0.284 0.000 1.059 66 D HN 0.396 nan 8.370 nan 0.000 0.515 67 F N 0.862 120.684 119.950 -0.214 0.000 2.765 67 F HA 0.168 4.728 4.527 0.054 0.000 0.302 67 F C 1.701 177.222 175.800 -0.465 0.000 1.111 67 F CA 0.252 58.066 58.000 -0.310 0.000 1.359 67 F CB -0.297 38.693 39.000 -0.016 0.000 1.097 67 F HN 0.149 nan 8.300 nan 0.000 0.577 68 T N -2.785 111.304 114.554 -0.776 0.000 3.034 68 T HA 0.264 4.647 4.350 0.055 0.000 0.248 68 T C 1.735 176.238 174.700 -0.328 0.000 1.040 68 T CA 0.056 61.875 62.100 -0.468 0.000 1.107 68 T CB -0.029 68.551 68.868 -0.480 0.000 0.932 68 T HN 0.305 nan 8.240 nan 0.000 0.474 69 R N -0.347 119.902 120.500 -0.419 0.000 2.453 69 R HA 0.211 4.584 4.340 0.055 0.000 0.233 69 R C 0.097 176.364 176.300 -0.056 0.000 0.895 69 R CA 0.267 56.274 56.100 -0.156 0.000 1.028 69 R CB 0.215 30.416 30.300 -0.164 0.000 1.255 69 R HN 0.520 nan 8.270 nan 0.000 0.571 70 H N 0.797 119.785 119.070 -0.135 0.000 2.958 70 H HA -0.130 4.457 4.556 0.052 0.000 0.274 70 H C -0.060 175.164 175.328 -0.173 0.000 1.184 70 H CA 1.315 57.298 56.048 -0.108 0.000 1.143 70 H CB -1.585 28.156 29.762 -0.035 0.000 1.297 70 H HN 0.454 nan 8.280 nan 0.000 0.356 71 N N -1.593 116.947 118.700 -0.267 0.000 2.036 71 N HA 0.235 5.008 4.740 0.055 0.000 0.228 71 N C 1.397 176.568 175.510 -0.566 0.000 1.368 71 N CA 0.836 53.699 53.050 -0.311 0.000 0.846 71 N CB 0.798 39.223 38.487 -0.102 0.000 1.145 71 N HN 0.367 nan 8.380 nan 0.000 0.502 72 G N -0.091 108.243 108.800 -0.776 0.000 2.218 72 G HA2 -0.300 3.693 3.960 0.055 0.000 0.216 72 G HA3 -0.300 3.693 3.960 0.055 0.000 0.216 72 G C 0.903 175.686 174.900 -0.195 0.000 0.994 72 G CA 0.613 45.426 45.100 -0.479 0.000 0.637 72 G HN 0.697 nan 8.290 nan 0.000 0.505 73 T N -1.303 113.139 114.554 -0.187 0.000 3.081 73 T HA 0.561 4.945 4.350 0.055 0.000 0.250 73 T C 1.372 175.990 174.700 -0.136 0.000 1.100 73 T CA 1.342 63.370 62.100 -0.119 0.000 1.038 73 T CB 0.905 69.718 68.868 -0.092 0.000 0.962 73 T HN 1.365 nan 8.240 nan 0.000 0.516 74 G N -0.252 108.431 108.800 -0.196 0.000 3.212 74 G HA2 0.647 4.640 3.960 0.055 0.000 0.188 74 G HA3 0.647 4.640 3.960 0.055 0.000 0.188 74 G C 0.197 174.926 174.900 -0.285 0.000 1.254 74 G CA -0.434 44.521 45.100 -0.242 0.000 0.957 74 G HN 1.057 nan 8.290 nan 0.000 0.596 75 G N -1.079 107.435 108.800 -0.477 0.000 2.730 75 G HA2 0.403 4.396 3.960 0.055 0.000 0.686 75 G HA3 0.403 4.396 3.960 0.055 0.000 0.686 75 G C -0.500 174.166 174.900 -0.390 0.000 1.343 75 G CA 0.257 44.975 45.100 -0.636 0.000 0.826 75 G HN 1.479 nan 8.290 nan 0.000 0.582 76 K N -1.572 118.646 120.400 -0.303 0.000 2.575 76 K HA 0.781 5.134 4.320 0.055 0.000 0.279 76 K C -0.070 176.631 176.600 0.168 0.000 0.969 76 K CA -0.365 55.887 56.287 -0.059 0.000 0.868 76 K CB 1.443 33.840 32.500 -0.172 0.000 1.457 76 K HN 1.626 nan 8.250 nan 0.000 0.426 77 S N 0.501 116.317 115.700 0.193 0.000 2.646 77 S HA 0.268 4.771 4.470 0.055 0.000 0.276 77 S C 1.384 176.012 174.600 0.045 0.000 1.222 77 S CA -0.769 57.540 58.200 0.181 0.000 1.014 77 S CB 0.333 63.743 63.200 0.350 0.000 0.991 77 S HN 0.816 nan 8.310 nan 0.000 0.533 78 I N -1.388 119.047 120.570 -0.225 0.000 3.083 78 I HA -0.007 4.196 4.170 0.055 0.000 0.273 78 I C 0.633 176.541 176.117 -0.348 0.000 1.297 78 I CA 0.929 62.058 61.300 -0.286 0.000 1.452 78 I CB -0.578 37.100 38.000 -0.537 0.000 1.078 78 I HN 0.631 nan 8.210 nan 0.000 0.484 79 Y N 1.972 122.253 120.300 -0.033 0.000 2.449 79 Y HA 0.611 5.195 4.550 0.055 0.000 0.254 79 Y C 1.340 177.256 175.900 0.026 0.000 1.140 79 Y CA -0.131 57.942 58.100 -0.045 0.000 1.272 79 Y CB 0.047 38.417 38.460 -0.150 0.000 1.114 79 Y HN 0.352 nan 8.280 nan 0.000 0.525 80 G N 0.427 109.320 108.800 0.156 0.000 2.357 80 G HA2 -0.081 3.912 3.960 0.055 0.000 0.289 80 G HA3 -0.081 3.912 3.960 0.055 0.000 0.289 80 G C 0.250 175.218 174.900 0.113 0.000 1.302 80 G CA -0.226 44.946 45.100 0.119 0.000 0.936 80 G HN 0.171 nan 8.290 nan 0.000 0.513 81 E N -0.148 120.094 120.200 0.071 0.000 2.153 81 E HA 0.004 4.387 4.350 0.055 0.000 0.194 81 E C 0.924 177.579 176.600 0.093 0.000 0.988 81 E CA 1.443 57.867 56.400 0.042 0.000 0.811 81 E CB -0.192 29.512 29.700 0.006 0.000 0.746 81 E HN 0.735 nan 8.360 nan 0.000 0.466 82 K N -0.138 120.350 120.400 0.148 0.000 2.555 82 K HA 0.485 4.839 4.320 0.055 0.000 0.279 82 K C -1.206 175.578 176.600 0.307 0.000 0.986 82 K CA -1.038 55.354 56.287 0.174 0.000 0.880 82 K CB 1.573 34.108 32.500 0.057 0.000 1.474 82 K HN 0.070 nan 8.250 nan 0.000 0.433 83 F N -1.459 118.538 119.950 0.079 0.000 2.643 83 F HA 0.476 5.036 4.527 0.055 0.000 0.314 83 F C -0.478 175.330 175.800 0.014 0.000 1.096 83 F CA -1.176 56.853 58.000 0.049 0.000 0.953 83 F CB 0.960 40.007 39.000 0.078 0.000 1.345 83 F HN 0.613 nan 8.300 nan 0.000 0.468 84 E N 0.469 120.707 120.200 0.064 0.000 2.422 84 E HA 0.025 4.409 4.350 0.055 0.000 0.260 84 E C -0.974 175.534 176.600 -0.154 0.000 1.108 84 E CA -0.202 56.169 56.400 -0.047 0.000 0.943 84 E CB 0.229 29.932 29.700 0.005 0.000 0.961 84 E HN 0.608 nan 8.360 nan 0.000 0.443 85 D N 2.341 122.641 120.400 -0.166 0.000 2.389 85 D HA -0.048 4.625 4.640 0.055 0.000 0.263 85 D C 0.863 177.000 176.300 -0.272 0.000 1.255 85 D CA 0.273 54.114 54.000 -0.265 0.000 0.914 85 D CB 0.763 41.401 40.800 -0.271 0.000 1.116 85 D HN 0.651 nan 8.370 nan 0.000 0.502 86 E N 2.903 122.979 120.200 -0.207 0.000 2.031 86 E HA -0.228 4.155 4.350 0.055 0.000 0.193 86 E C 0.100 176.578 176.600 -0.204 0.000 0.994 86 E CA 1.152 57.477 56.400 -0.125 0.000 0.800 86 E CB 0.316 30.000 29.700 -0.026 0.000 0.752 86 E HN 0.669 nan 8.360 nan 0.000 0.447 87 N N -3.199 115.294 118.700 -0.345 0.000 3.355 87 N HA 0.093 4.866 4.740 0.055 0.000 0.238 87 N C -1.337 173.856 175.510 -0.529 0.000 1.466 87 N CA -0.652 52.179 53.050 -0.364 0.000 0.882 87 N CB -0.058 38.357 38.487 -0.120 0.000 1.406 87 N HN -0.066 nan 8.380 nan 0.000 0.500 88 F N 0.033 120.009 119.950 0.043 0.000 2.855 88 F HA 0.540 5.100 4.527 0.054 0.000 0.317 88 F C 1.223 177.041 175.800 0.030 0.000 1.169 88 F CA -0.749 57.280 58.000 0.048 0.000 1.299 88 F CB -0.314 38.721 39.000 0.058 0.000 0.962 88 F HN 0.454 nan 8.300 nan 0.000 0.506 89 I N -0.209 120.431 120.570 0.116 0.000 2.151 89 I HA -0.244 3.960 4.170 0.055 0.000 0.243 89 I C 0.937 177.082 176.117 0.046 0.000 1.080 89 I CA 1.361 62.700 61.300 0.064 0.000 1.339 89 I CB -0.143 37.868 38.000 0.019 0.000 1.039 89 I HN -0.014 nan 8.210 nan 0.000 0.409 90 L N 1.398 122.643 121.223 0.037 0.000 2.357 90 L HA 0.285 4.658 4.340 0.055 0.000 0.273 90 L C -0.032 176.830 176.870 -0.013 0.000 1.080 90 L CA -0.500 54.330 54.840 -0.016 0.000 0.803 90 L CB 0.784 42.820 42.059 -0.038 0.000 1.174 90 L HN 0.007 nan 8.230 nan 0.000 0.443 91 K N 0.527 120.899 120.400 -0.046 0.000 2.221 91 K HA 0.380 4.733 4.320 0.055 0.000 0.243 91 K C -0.826 175.707 176.600 -0.112 0.000 0.968 91 K CA -0.971 55.298 56.287 -0.030 0.000 0.846 91 K CB 1.232 33.751 32.500 0.032 0.000 1.141 91 K HN 0.416 nan 8.250 nan 0.000 0.434 92 H N 0.996 120.070 119.070 0.008 0.000 3.224 92 H HA 0.035 4.624 4.556 0.056 0.000 0.265 92 H C 0.971 176.283 175.328 -0.027 0.000 1.461 92 H CA 0.128 56.162 56.048 -0.024 0.000 1.509 92 H CB -0.208 29.520 29.762 -0.058 0.000 1.686 92 H HN 0.615 nan 8.280 nan 0.000 0.514 93 T N -0.669 113.914 114.554 0.049 0.000 3.067 93 T HA 0.334 4.718 4.350 0.055 0.000 0.257 93 T C 1.164 175.889 174.700 0.042 0.000 1.105 93 T CA 0.325 62.447 62.100 0.036 0.000 1.104 93 T CB 0.492 69.366 68.868 0.010 0.000 0.925 93 T HN 0.642 nan 8.240 nan 0.000 0.498 94 G N 1.004 109.833 108.800 0.048 0.000 2.336 94 G HA2 0.445 4.438 3.960 0.055 0.000 0.286 94 G HA3 0.445 4.438 3.960 0.055 0.000 0.286 94 G C -3.305 171.625 174.900 0.051 0.000 1.269 94 G CA -1.099 44.032 45.100 0.052 0.000 0.873 94 G HN 0.020 nan 8.290 nan 0.000 0.494 95 P HA 0.367 nan 4.420 nan 0.000 0.267 95 P C 1.032 178.346 177.300 0.025 0.000 1.200 95 P CA 2.094 65.220 63.100 0.044 0.000 0.772 95 P CB 0.967 32.690 31.700 0.039 0.000 0.855 96 G N 2.026 110.838 108.800 0.020 0.000 2.268 96 G HA2 -0.217 3.776 3.960 0.055 0.000 0.240 96 G HA3 -0.217 3.776 3.960 0.055 0.000 0.240 96 G C 0.276 175.161 174.900 -0.024 0.000 1.010 96 G CA -0.471 44.632 45.100 0.004 0.000 0.618 96 G HN 0.479 nan 8.290 nan 0.000 0.516 97 I N 1.445 121.990 120.570 -0.042 0.000 2.752 97 I HA 0.210 4.414 4.170 0.055 0.000 0.289 97 I C 0.538 176.491 176.117 -0.273 0.000 1.197 97 I CA -0.088 61.138 61.300 -0.124 0.000 1.432 97 I CB 0.826 38.777 38.000 -0.083 0.000 1.359 97 I HN 0.205 nan 8.210 nan 0.000 0.571 98 L N 7.172 128.103 121.223 -0.488 0.000 2.282 98 L HA 0.454 4.827 4.340 0.055 0.000 0.288 98 L C -0.093 176.174 176.870 -1.005 0.000 1.033 98 L CA 0.412 54.754 54.840 -0.830 0.000 0.807 98 L CB 1.399 42.712 42.059 -1.242 0.000 1.209 98 L HN 0.645 nan 8.230 nan 0.000 0.423 99 S N 4.936 120.132 115.700 -0.841 0.000 2.564 99 S HA 0.670 5.174 4.470 0.055 0.000 0.274 99 S C -0.820 173.806 174.600 0.044 0.000 1.124 99 S CA -0.837 57.091 58.200 -0.454 0.000 0.869 99 S CB 1.091 63.905 63.200 -0.644 0.000 1.105 99 S HN 0.517 nan 8.310 nan 0.000 0.472 100 M N 3.310 123.212 119.600 0.504 0.000 2.188 100 M HA 0.378 4.891 4.480 0.055 0.000 0.354 100 M C 0.590 177.352 176.300 0.768 0.000 1.342 100 M CA -0.284 55.351 55.300 0.558 0.000 1.117 100 M CB 0.258 33.048 32.600 0.316 0.000 1.670 100 M HN 0.802 nan 8.290 nan 0.000 0.466 101 A N 4.778 128.009 122.820 0.684 0.000 2.351 101 A HA 0.580 4.933 4.320 0.055 0.000 0.257 101 A C 0.220 178.028 177.584 0.374 0.000 1.087 101 A CA -0.293 52.085 52.037 0.569 0.000 0.798 101 A CB 0.183 19.405 19.000 0.370 0.000 1.033 101 A HN 0.977 nan 8.150 nan 0.000 0.488 102 N N -1.771 117.107 118.700 0.298 0.000 3.277 102 N HA 0.591 5.364 4.740 0.055 0.000 0.278 102 N C -0.817 174.748 175.510 0.093 0.000 1.544 102 N CA -0.086 53.036 53.050 0.120 0.000 0.869 102 N CB 1.153 39.644 38.487 0.007 0.000 1.584 102 N HN 0.750 nan 8.380 nan 0.000 0.564 103 A N -0.794 122.048 122.820 0.037 0.000 2.985 103 A HA 0.802 5.156 4.320 0.055 0.000 0.303 103 A C 0.714 178.305 177.584 0.013 0.000 1.048 103 A CA 0.164 52.221 52.037 0.033 0.000 1.016 103 A CB -1.313 17.700 19.000 0.022 0.000 1.118 103 A HN 1.707 nan 8.150 nan 0.000 0.529 104 G N 0.131 108.929 108.800 -0.003 0.000 2.566 104 G HA2 0.035 4.029 3.960 0.055 0.000 0.599 104 G HA3 0.035 4.029 3.960 0.055 0.000 0.599 104 G C -3.304 171.583 174.900 -0.020 0.000 1.292 104 G CA -0.799 44.293 45.100 -0.012 0.000 0.922 104 G HN 0.203 nan 8.290 nan 0.000 0.514 105 P HA 0.193 nan 4.420 nan 0.000 0.262 105 P C 0.215 177.517 177.300 0.003 0.000 1.182 105 P CA 0.656 63.770 63.100 0.024 0.000 0.761 105 P CB 0.132 31.854 31.700 0.036 0.000 0.795 106 N N 0.411 119.104 118.700 -0.011 0.000 2.740 106 N HA -0.135 4.638 4.740 0.055 0.000 0.248 106 N C -0.165 175.301 175.510 -0.073 0.000 1.062 106 N CA 1.552 54.570 53.050 -0.054 0.000 0.704 106 N CB -1.995 36.481 38.487 -0.018 0.000 0.968 106 N HN 0.573 nan 8.380 nan 0.000 0.547 107 T N -3.772 110.726 114.554 -0.092 0.000 3.415 107 T HA 0.168 4.551 4.350 0.055 0.000 0.282 107 T C 0.156 174.785 174.700 -0.119 0.000 1.007 107 T CA -0.665 61.390 62.100 -0.076 0.000 0.958 107 T CB 0.326 69.177 68.868 -0.029 0.000 1.171 107 T HN 0.042 nan 8.240 nan 0.000 0.500 108 N N 1.265 119.784 118.700 -0.301 0.000 2.513 108 N HA 0.378 5.151 4.740 0.055 0.000 0.268 108 N C 0.795 176.194 175.510 -0.184 0.000 1.180 108 N CA 0.368 53.176 53.050 -0.404 0.000 0.948 108 N CB 1.715 39.572 38.487 -1.049 0.000 1.083 108 N HN 0.568 nan 8.380 nan 0.000 0.455 109 G N 0.412 109.254 108.800 0.070 0.000 2.542 109 G HA2 0.041 4.035 3.960 0.055 0.000 0.208 109 G HA3 0.041 4.035 3.960 0.055 0.000 0.208 109 G C 0.637 175.753 174.900 0.360 0.000 1.976 109 G CA 0.107 45.337 45.100 0.217 0.000 0.722 109 G HN 0.548 nan 8.290 nan 0.000 0.798 110 S N -1.018 114.881 115.700 0.331 0.000 2.679 110 S HA 0.297 4.800 4.470 0.055 0.000 0.258 110 S C 0.564 175.548 174.600 0.639 0.000 1.068 110 S CA -0.165 58.353 58.200 0.530 0.000 1.115 110 S CB 0.288 63.862 63.200 0.624 0.000 1.078 110 S HN 0.353 nan 8.310 nan 0.000 0.603 111 Q N 1.286 121.321 119.800 0.391 0.000 2.332 111 Q HA 0.542 4.915 4.340 0.055 0.000 0.263 111 Q C -0.891 175.365 176.000 0.427 0.000 0.979 111 Q CA -0.124 55.850 55.803 0.286 0.000 0.885 111 Q CB 0.641 29.477 28.738 0.163 0.000 1.218 111 Q HN 0.648 nan 8.270 nan 0.000 0.405 112 F N 0.039 120.186 119.950 0.327 0.000 2.664 112 F HA 0.766 5.331 4.527 0.063 0.000 0.317 112 F C -1.304 174.721 175.800 0.374 0.000 1.108 112 F CA -1.697 56.524 58.000 0.368 0.000 0.957 112 F CB 1.006 40.235 39.000 0.381 0.000 1.365 112 F HN 0.375 nan 8.300 nan 0.000 0.475 113 F N -0.047 120.082 119.950 0.299 0.000 2.576 113 F HA 0.842 5.403 4.527 0.057 0.000 0.313 113 F C -1.555 174.366 175.800 0.202 0.000 1.078 113 F CA -2.245 55.846 58.000 0.152 0.000 0.921 113 F CB 1.337 40.301 39.000 -0.060 0.000 1.232 113 F HN 0.455 nan 8.300 nan 0.000 0.459 114 I N 2.896 123.638 120.570 0.287 0.000 2.330 114 I HA 0.317 4.520 4.170 0.055 0.000 0.289 114 I C -0.520 175.670 176.117 0.120 0.000 1.001 114 I CA -0.616 60.774 61.300 0.149 0.000 1.193 114 I CB 1.065 39.229 38.000 0.274 0.000 1.345 114 I HN 0.670 nan 8.210 nan 0.000 0.461 115 C N 3.771 123.112 119.300 0.069 0.000 2.652 115 C HA 0.204 4.698 4.460 0.055 0.000 0.412 115 C C 1.766 176.804 174.990 0.080 0.000 1.294 115 C CA -0.207 58.874 59.018 0.105 0.000 2.127 115 C CB 0.223 28.032 27.740 0.115 0.000 2.691 115 C HN 0.877 nan 8.230 nan 0.000 0.615 116 T N -1.576 113.035 114.554 0.094 0.000 3.084 116 T HA 0.550 4.933 4.350 0.055 0.000 0.270 116 T C -0.006 174.759 174.700 0.108 0.000 1.008 116 T CA 0.375 62.526 62.100 0.085 0.000 0.900 116 T CB 0.114 69.025 68.868 0.072 0.000 1.084 116 T HN 1.063 nan 8.240 nan 0.000 0.538 117 A N 0.819 123.723 122.820 0.140 0.000 2.581 117 A HA 0.696 5.050 4.320 0.055 0.000 0.290 117 A C -1.174 176.486 177.584 0.128 0.000 1.119 117 A CA -1.121 51.005 52.037 0.148 0.000 0.670 117 A CB 1.147 20.274 19.000 0.212 0.000 1.280 117 A HN 0.215 nan 8.150 nan 0.000 0.425 118 K N 0.955 121.421 120.400 0.111 0.000 2.383 118 K HA 0.327 4.680 4.320 0.055 0.000 0.286 118 K C -0.093 176.492 176.600 -0.024 0.000 1.051 118 K CA 0.823 57.151 56.287 0.068 0.000 0.974 118 K CB 0.226 32.773 32.500 0.079 0.000 0.968 118 K HN 0.742 nan 8.250 nan 0.000 0.475 119 T N 0.718 115.136 114.554 -0.226 0.000 3.377 119 T HA 0.129 4.512 4.350 0.055 0.000 0.270 119 T C 0.768 174.954 174.700 -0.857 0.000 1.586 119 T CA -0.698 60.820 62.100 -0.970 0.000 1.487 119 T CB 0.672 69.041 68.868 -0.831 0.000 0.994 119 T HN 0.760 nan 8.240 nan 0.000 0.689 120 E N 0.948 120.934 120.200 -0.356 0.000 2.160 120 E HA -0.159 4.224 4.350 0.055 0.000 0.195 120 E C 1.281 177.849 176.600 -0.052 0.000 0.991 120 E CA 1.658 58.015 56.400 -0.072 0.000 0.810 120 E CB -0.137 29.619 29.700 0.092 0.000 0.742 120 E HN 0.979 nan 8.360 nan 0.000 0.466 121 W N -0.119 121.180 121.300 -0.002 0.000 2.538 121 W HA -0.004 4.686 4.660 0.050 0.000 0.254 121 W C 1.119 177.624 176.519 -0.022 0.000 1.249 121 W CA 0.227 57.559 57.345 -0.022 0.000 1.253 121 W CB -0.318 29.110 29.460 -0.053 0.000 1.130 121 W HN -0.026 nan 8.180 nan 0.000 0.618 122 L N 0.744 121.725 121.223 -0.404 0.000 2.554 122 L HA 0.117 4.490 4.340 0.055 0.000 0.225 122 L C 0.394 177.254 176.870 -0.017 0.000 1.104 122 L CA -0.179 54.485 54.840 -0.293 0.000 0.866 122 L CB -0.646 40.957 42.059 -0.760 0.000 1.047 122 L HN -0.242 nan 8.230 nan 0.000 0.468 123 D N 1.250 121.691 120.400 0.069 0.000 2.488 123 D HA 0.191 4.864 4.640 0.055 0.000 0.238 123 D C 1.298 177.596 176.300 -0.003 0.000 1.138 123 D CA 1.417 55.536 54.000 0.199 0.000 0.873 123 D CB 1.011 41.899 40.800 0.147 0.000 1.183 123 D HN 0.287 nan 8.370 nan 0.000 0.458 124 G N 2.122 110.820 108.800 -0.170 0.000 2.199 124 G HA2 -0.378 3.615 3.960 0.055 0.000 0.254 124 G HA3 -0.378 3.615 3.960 0.055 0.000 0.254 124 G C 1.072 175.270 174.900 -1.169 0.000 0.982 124 G CA 0.654 45.299 45.100 -0.758 0.000 0.632 124 G HN 0.526 nan 8.290 nan 0.000 0.529 125 K N -0.743 119.371 120.400 -0.476 0.000 2.436 125 K HA 0.238 4.592 4.320 0.055 0.000 0.198 125 K C 0.435 177.019 176.600 -0.027 0.000 1.174 125 K CA 0.030 56.168 56.287 -0.249 0.000 0.951 125 K CB 0.533 33.011 32.500 -0.038 0.000 1.040 125 K HN 0.521 nan 8.250 nan 0.000 0.536 126 H N 0.296 119.591 119.070 0.376 0.000 2.529 126 H HA 0.256 4.846 4.556 0.057 0.000 0.348 126 H C -0.964 174.743 175.328 0.631 0.000 1.079 126 H CA -0.829 55.556 56.048 0.561 0.000 1.198 126 H CB 2.200 32.334 29.762 0.620 0.000 1.521 126 H HN -0.241 nan 8.280 nan 0.000 0.514 127 V N 4.513 124.750 119.914 0.539 0.000 2.405 127 V HA 0.007 4.160 4.120 0.055 0.000 0.264 127 V C 0.584 176.855 176.094 0.296 0.000 1.048 127 V CA -0.429 62.056 62.300 0.308 0.000 0.966 127 V CB 0.639 32.509 31.823 0.079 0.000 1.015 127 V HN 0.420 nan 8.190 nan 0.000 0.477 128 V N 7.053 127.044 119.914 0.129 0.000 2.555 128 V HA 0.216 4.369 4.120 0.055 0.000 0.286 128 V C 0.566 176.751 176.094 0.152 0.000 1.044 128 V CA 0.298 62.578 62.300 -0.033 0.000 1.026 128 V CB 0.572 32.263 31.823 -0.221 0.000 0.981 128 V HN 0.952 nan 8.190 nan 0.000 0.480 129 F N 1.490 121.391 119.950 -0.082 0.000 2.974 129 F HA 0.781 5.340 4.527 0.054 0.000 0.357 129 F C 0.433 176.063 175.800 -0.284 0.000 1.114 129 F CA 0.082 58.039 58.000 -0.071 0.000 1.099 129 F CB 0.118 39.059 39.000 -0.099 0.000 1.205 129 F HN 0.607 nan 8.300 nan 0.000 0.535 130 G N 0.607 108.866 108.800 -0.902 0.000 2.548 130 G HA2 0.549 4.543 3.960 0.055 0.000 0.301 130 G HA3 0.549 4.543 3.960 0.055 0.000 0.301 130 G C -2.248 172.136 174.900 -0.860 0.000 1.349 130 G CA -1.010 43.361 45.100 -1.215 0.000 0.792 130 G HN 0.241 nan 8.290 nan 0.000 0.481 131 K N -0.313 119.679 120.400 -0.680 0.000 2.557 131 K HA 0.478 4.831 4.320 0.055 0.000 0.261 131 K C -0.845 175.693 176.600 -0.102 0.000 0.932 131 K CA -0.686 55.453 56.287 -0.246 0.000 0.829 131 K CB 2.623 35.114 32.500 -0.016 0.000 1.358 131 K HN 0.414 nan 8.250 nan 0.000 0.430 132 V N 5.123 125.021 119.914 -0.028 0.000 2.557 132 V HA -0.068 4.085 4.120 0.055 0.000 0.301 132 V C 1.250 177.259 176.094 -0.141 0.000 1.026 132 V CA 0.807 63.017 62.300 -0.152 0.000 1.137 132 V CB 0.898 32.633 31.823 -0.146 0.000 0.917 132 V HN 0.812 nan 8.190 nan 0.000 0.484 133 K N 3.194 123.480 120.400 -0.190 0.000 2.057 133 K HA 0.176 4.530 4.320 0.055 0.000 0.209 133 K C 0.491 177.021 176.600 -0.117 0.000 1.028 133 K CA 0.531 56.748 56.287 -0.116 0.000 0.950 133 K CB 0.242 32.682 32.500 -0.100 0.000 0.784 133 K HN 0.727 nan 8.250 nan 0.000 0.448 134 E N -1.435 118.675 120.200 -0.149 0.000 2.244 134 E HA 0.340 4.723 4.350 0.055 0.000 0.266 134 E C -0.632 175.878 176.600 -0.150 0.000 0.914 134 E CA -0.142 56.188 56.400 -0.118 0.000 0.794 134 E CB 1.929 31.578 29.700 -0.085 0.000 1.210 134 E HN 0.513 nan 8.360 nan 0.000 0.414 135 G N 1.887 110.627 108.800 -0.101 0.000 2.140 135 G HA2 -0.259 3.735 3.960 0.055 0.000 0.211 135 G HA3 -0.259 3.735 3.960 0.055 0.000 0.211 135 G C 0.569 175.419 174.900 -0.084 0.000 1.013 135 G CA 0.342 45.390 45.100 -0.086 0.000 0.705 135 G HN 0.484 nan 8.290 nan 0.000 0.508 136 M N 1.784 121.339 119.600 -0.075 0.000 2.279 136 M HA -0.010 4.504 4.480 0.055 0.000 0.264 136 M C 2.396 178.678 176.300 -0.029 0.000 1.062 136 M CA 2.245 57.514 55.300 -0.052 0.000 1.099 136 M CB -0.480 32.096 32.600 -0.040 0.000 1.394 136 M HN 0.562 nan 8.290 nan 0.000 0.426 137 N N 0.274 118.959 118.700 -0.025 0.000 2.244 137 N HA -0.168 4.606 4.740 0.055 0.000 0.183 137 N C 1.439 176.946 175.510 -0.005 0.000 1.016 137 N CA 1.544 54.586 53.050 -0.013 0.000 0.866 137 N CB -0.734 37.746 38.487 -0.011 0.000 0.980 137 N HN 0.336 nan 8.380 nan 0.000 0.430 138 I N 1.280 121.847 120.570 -0.005 0.000 2.252 138 I HA -0.107 4.097 4.170 0.055 0.000 0.245 138 I C 2.434 178.556 176.117 0.008 0.000 1.102 138 I CA 0.428 61.736 61.300 0.014 0.000 1.385 138 I CB -1.148 36.864 38.000 0.019 0.000 1.064 138 I HN -0.052 nan 8.210 nan 0.000 0.414 139 V N 0.937 120.844 119.914 -0.012 0.000 2.343 139 V HA -0.246 3.907 4.120 0.055 0.000 0.247 139 V C 2.421 178.506 176.094 -0.016 0.000 1.051 139 V CA 1.627 63.914 62.300 -0.023 0.000 1.036 139 V CB -0.788 31.028 31.823 -0.011 0.000 0.654 139 V HN 0.397 nan 8.190 nan 0.000 0.451 140 E N 0.213 120.407 120.200 -0.010 0.000 2.153 140 E HA -0.172 4.211 4.350 0.055 0.000 0.194 140 E C 2.284 178.869 176.600 -0.026 0.000 0.988 140 E CA 1.255 57.647 56.400 -0.014 0.000 0.811 140 E CB -0.301 29.392 29.700 -0.013 0.000 0.746 140 E HN 0.624 nan 8.360 nan 0.000 0.466 141 A N 0.512 123.328 122.820 -0.006 0.000 1.929 141 A HA -0.134 4.219 4.320 0.055 0.000 0.216 141 A C 2.074 179.695 177.584 0.063 0.000 1.176 141 A CA 1.008 53.047 52.037 0.005 0.000 0.628 141 A CB -0.297 18.741 19.000 0.064 0.000 0.816 141 A HN 0.128 nan 8.150 nan 0.000 0.444 142 M N -0.971 118.689 119.600 0.100 0.000 2.117 142 M HA -0.162 4.352 4.480 0.055 0.000 0.262 142 M C 2.126 178.498 176.300 0.120 0.000 1.065 142 M CA 1.770 57.167 55.300 0.162 0.000 1.114 142 M CB -0.328 32.246 32.600 -0.042 0.000 1.361 142 M HN 0.549 nan 8.290 nan 0.000 0.408 143 E N 0.286 120.493 120.200 0.012 0.000 2.147 143 E HA -0.269 4.114 4.350 0.055 0.000 0.199 143 E C 1.970 178.550 176.600 -0.033 0.000 1.005 143 E CA 1.476 57.874 56.400 -0.003 0.000 0.810 143 E CB 0.054 29.748 29.700 -0.009 0.000 0.736 143 E HN 0.326 nan 8.360 nan 0.000 0.460 144 R N -0.878 119.533 120.500 -0.148 0.000 2.193 144 R HA -0.103 4.270 4.340 0.055 0.000 0.229 144 R C 1.515 177.619 176.300 -0.327 0.000 1.110 144 R CA 0.941 56.870 56.100 -0.285 0.000 0.988 144 R CB -0.078 29.953 30.300 -0.448 0.000 0.871 144 R HN 0.162 nan 8.270 nan 0.000 0.458 145 F N -0.918 119.036 119.950 0.007 0.000 2.797 145 F HA 0.265 4.811 4.527 0.032 0.000 0.302 145 F C 1.510 177.321 175.800 0.020 0.000 1.130 145 F CA 0.017 58.026 58.000 0.014 0.000 1.387 145 F CB -0.206 38.802 39.000 0.014 0.000 1.107 145 F HN -0.040 nan 8.300 nan 0.000 0.577 146 G N -0.418 108.462 108.800 0.133 0.000 2.535 146 G HA2 0.540 4.533 3.960 0.055 0.000 0.303 146 G HA3 0.540 4.533 3.960 0.055 0.000 0.303 146 G C -0.540 174.403 174.900 0.073 0.000 1.237 146 G CA -0.141 45.019 45.100 0.100 0.000 0.986 146 G HN 0.194 nan 8.290 nan 0.000 0.494 147 S N -1.791 113.951 115.700 0.070 0.000 2.720 147 S HA 0.429 4.932 4.470 0.055 0.000 0.287 147 S C 0.939 175.576 174.600 0.061 0.000 1.168 147 S CA -0.923 57.312 58.200 0.057 0.000 0.832 147 S CB 1.852 65.084 63.200 0.054 0.000 1.166 147 S HN 0.521 nan 8.310 nan 0.000 0.493 148 R N 1.271 121.800 120.500 0.048 0.000 2.105 148 R HA -0.120 4.254 4.340 0.055 0.000 0.239 148 R C 1.171 177.502 176.300 0.051 0.000 1.135 148 R CA 1.946 58.072 56.100 0.044 0.000 0.967 148 R CB -0.673 29.641 30.300 0.022 0.000 0.861 148 R HN 0.845 nan 8.270 nan 0.000 0.442 149 N N -1.096 117.634 118.700 0.050 0.000 2.280 149 N HA 0.040 4.813 4.740 0.055 0.000 0.192 149 N C 1.070 176.620 175.510 0.067 0.000 1.109 149 N CA 0.940 54.022 53.050 0.052 0.000 0.855 149 N CB 0.924 39.436 38.487 0.041 0.000 0.974 149 N HN 0.276 nan 8.380 nan 0.000 0.482 150 G N 0.163 109.007 108.800 0.072 0.000 2.284 150 G HA2 -0.295 3.698 3.960 0.055 0.000 0.216 150 G HA3 -0.295 3.698 3.960 0.055 0.000 0.216 150 G C -0.070 174.873 174.900 0.071 0.000 1.009 150 G CA 0.063 45.205 45.100 0.070 0.000 0.625 150 G HN 0.614 nan 8.290 nan 0.000 0.501 151 K N 2.407 122.851 120.400 0.073 0.000 2.524 151 K HA 0.303 4.656 4.320 0.055 0.000 0.279 151 K C 0.529 177.180 176.600 0.086 0.000 0.993 151 K CA 1.106 57.439 56.287 0.078 0.000 1.030 151 K CB 0.064 32.604 32.500 0.066 0.000 0.891 151 K HN 0.547 nan 8.250 nan 0.000 0.488 152 T N 0.895 115.506 114.554 0.095 0.000 2.907 152 T HA 0.192 4.575 4.350 0.055 0.000 0.284 152 T C 1.088 175.854 174.700 0.110 0.000 1.004 152 T CA -0.793 61.377 62.100 0.116 0.000 1.063 152 T CB 1.586 70.524 68.868 0.117 0.000 0.992 152 T HN 0.508 nan 8.240 nan 0.000 0.483 153 S N 1.628 117.424 115.700 0.159 0.000 2.368 153 S HA 0.032 4.536 4.470 0.055 0.000 0.224 153 S C 0.812 175.461 174.600 0.082 0.000 1.029 153 S CA 0.758 59.050 58.200 0.152 0.000 0.988 153 S CB -0.187 63.171 63.200 0.263 0.000 0.838 153 S HN 0.677 nan 8.310 nan 0.000 0.462 154 K N 0.904 121.307 120.400 0.006 0.000 2.400 154 K HA 0.406 4.760 4.320 0.055 0.000 0.246 154 K C -1.014 175.519 176.600 -0.112 0.000 0.995 154 K CA -0.772 55.437 56.287 -0.131 0.000 0.840 154 K CB 1.575 33.851 32.500 -0.373 0.000 1.293 154 K HN -0.115 nan 8.250 nan 0.000 0.445 155 K N 2.074 122.421 120.400 -0.087 0.000 2.378 155 K HA 0.149 4.502 4.320 0.055 0.000 0.288 155 K C -0.405 176.167 176.600 -0.047 0.000 1.057 155 K CA -0.234 56.033 56.287 -0.033 0.000 0.971 155 K CB 0.277 32.769 32.500 -0.013 0.000 0.975 155 K HN 0.352 nan 8.250 nan 0.000 0.475 156 I N 5.127 125.712 120.570 0.025 0.000 2.306 156 I HA 0.098 4.301 4.170 0.055 0.000 0.288 156 I C 0.502 176.739 176.117 0.199 0.000 1.036 156 I CA -0.367 60.975 61.300 0.070 0.000 1.221 156 I CB 0.307 38.361 38.000 0.090 0.000 1.385 156 I HN 0.591 nan 8.210 nan 0.000 0.472 157 T N 3.608 118.248 114.554 0.143 0.000 2.912 157 T HA 0.706 5.090 4.350 0.055 0.000 0.288 157 T C -0.034 174.749 174.700 0.139 0.000 1.030 157 T CA -0.739 61.443 62.100 0.138 0.000 1.020 157 T CB 2.094 71.003 68.868 0.068 0.000 1.056 157 T HN 0.262 nan 8.240 nan 0.000 0.480 158 I N 2.732 123.338 120.570 0.060 0.000 2.260 158 I HA 0.309 4.512 4.170 0.055 0.000 0.297 158 I C 1.662 177.779 176.117 -0.000 0.000 1.143 158 I CA -0.626 60.655 61.300 -0.031 0.000 1.271 158 I CB 0.364 38.165 38.000 -0.332 0.000 1.461 158 I HN 0.961 nan 8.210 nan 0.000 0.530 159 A N 4.120 126.972 122.820 0.053 0.000 1.933 159 A HA -0.113 4.240 4.320 0.055 0.000 0.218 159 A C 0.785 178.405 177.584 0.060 0.000 1.175 159 A CA 1.452 53.522 52.037 0.056 0.000 0.628 159 A CB -0.117 18.924 19.000 0.070 0.000 0.814 159 A HN 0.652 nan 8.150 nan 0.000 0.444 160 D N -3.041 117.414 120.400 0.091 0.000 2.655 160 D HA 0.521 5.194 4.640 0.055 0.000 0.229 160 D C -1.152 175.190 176.300 0.069 0.000 1.229 160 D CA 0.112 54.179 54.000 0.112 0.000 0.807 160 D CB 1.896 42.828 40.800 0.219 0.000 1.514 160 D HN 0.513 nan 8.370 nan 0.000 0.444 161 C N 0.720 119.951 119.300 -0.115 0.000 3.311 161 C HA 1.122 5.615 4.460 0.055 0.000 0.325 161 C C 0.148 174.709 174.990 -0.714 0.000 1.352 161 C CA -0.018 58.703 59.018 -0.496 0.000 1.308 161 C CB 1.151 28.810 27.740 -0.135 0.000 1.619 161 C HN 0.836 nan 8.230 nan 0.000 0.469 162 G N 0.299 108.413 108.800 -1.143 0.000 2.325 162 G HA2 0.492 4.485 3.960 0.055 0.000 0.295 162 G HA3 0.492 4.485 3.960 0.055 0.000 0.295 162 G C -2.343 172.420 174.900 -0.229 0.000 1.274 162 G CA -0.402 44.411 45.100 -0.478 0.000 0.857 162 G HN 1.101 nan 8.290 nan 0.000 0.499 163 Q N -0.334 119.513 119.800 0.078 0.000 2.293 163 Q HA 0.642 5.015 4.340 0.055 0.000 0.261 163 Q C 0.299 176.452 176.000 0.255 0.000 0.960 163 Q CA -0.703 55.190 55.803 0.150 0.000 0.882 163 Q CB 1.601 30.379 28.738 0.067 0.000 1.275 163 Q HN 0.453 nan 8.270 nan 0.000 0.445 164 L N 1.819 123.188 121.223 0.244 0.000 2.200 164 L HA 0.211 4.584 4.340 0.055 0.000 0.200 164 L C 0.938 177.859 176.870 0.085 0.000 1.072 164 L CA 0.566 55.503 54.840 0.161 0.000 0.787 164 L CB 0.178 42.316 42.059 0.131 0.000 0.957 164 L HN 0.722 nan 8.230 nan 0.000 0.459 165 E N 0.000 120.245 120.200 0.075 0.000 2.725 165 E HA 0.000 4.383 4.350 0.055 0.000 0.291 165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 165 E CB 0.000 29.720 29.700 0.033 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440