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 487d_1_J DATA FIRST_RESID 7 DATA SEQUENCE PIEIPAGVTV TVNGNTVTVK GPKGELTRTF HPDMTITVEG NVITVTRPSD DATA SEQUENCE EKHHRALHGT TRSLLANMVE GVSKGYEKAL ELVGVGYRAS KQGKKLVLSV DATA SEQUENCE GYSHPVEIEP EEGLEIEVPS QTKIIVKGAD KQRVGELAAN IRAVRPPEPY DATA SEQUENCE KGKGIRYEGE LVRL 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.284 177.300 -0.027 0.000 1.155 7 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 7 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 8 I N 0.554 121.109 120.570 -0.026 0.000 2.321 8 I HA 0.255 4.425 4.170 0.000 0.000 0.291 8 I C 0.828 176.938 176.117 -0.011 0.000 0.998 8 I CA -0.283 61.005 61.300 -0.019 0.000 1.227 8 I CB 1.186 39.173 38.000 -0.022 0.000 1.368 8 I HN 0.230 nan 8.210 nan 0.000 0.466 9 E N 6.044 126.240 120.200 -0.006 0.000 2.344 9 E HA 0.243 4.593 4.350 0.000 0.000 0.270 9 E C -0.578 176.023 176.600 0.001 0.000 1.021 9 E CA -0.213 56.185 56.400 -0.003 0.000 0.887 9 E CB 0.773 30.472 29.700 -0.002 0.000 0.997 9 E HN 0.451 nan 8.360 nan 0.000 0.429 10 I N 7.711 128.282 120.570 0.001 0.000 2.291 10 I HA 0.147 4.317 4.170 0.000 0.000 0.292 10 I C -1.578 174.541 176.117 0.004 0.000 1.064 10 I CA -1.711 59.592 61.300 0.005 0.000 1.269 10 I CB 0.484 38.486 38.000 0.004 0.000 1.418 10 I HN 0.302 nan 8.210 nan 0.000 0.485 11 P HA 0.155 nan 4.420 nan 0.000 0.274 11 P C -0.390 176.910 177.300 0.001 0.000 1.260 11 P CA -0.478 62.622 63.100 0.002 0.000 0.793 11 P CB 0.706 32.406 31.700 0.000 0.000 1.048 12 A N -0.640 122.179 122.820 -0.002 0.000 2.407 12 A HA 0.462 4.782 4.320 0.000 0.000 0.248 12 A C 1.394 178.977 177.584 -0.002 0.000 1.082 12 A CA 0.536 52.572 52.037 -0.002 0.000 0.785 12 A CB -1.133 17.866 19.000 -0.003 0.000 1.020 12 A HN 0.903 nan 8.150 nan 0.000 0.489 13 G N 0.174 108.974 108.800 -0.000 0.000 2.234 13 G HA2 -0.189 3.771 3.960 0.000 0.000 0.260 13 G HA3 -0.189 3.771 3.960 0.000 0.000 0.260 13 G C 0.236 175.139 174.900 0.004 0.000 0.987 13 G CA 0.288 45.389 45.100 0.000 0.000 0.625 13 G HN 1.441 nan 8.290 nan 0.000 0.532 14 V N 1.861 121.779 119.914 0.006 0.000 2.407 14 V HA 0.618 4.738 4.120 0.000 0.000 0.278 14 V C 0.420 176.521 176.094 0.013 0.000 1.037 14 V CA 0.192 62.499 62.300 0.011 0.000 0.900 14 V CB 1.627 33.458 31.823 0.014 0.000 0.983 14 V HN 0.276 nan 8.190 nan 0.000 0.459 15 T N 4.745 119.309 114.554 0.016 0.000 2.779 15 T HA 0.560 4.910 4.350 0.000 0.000 0.280 15 T C -0.373 174.339 174.700 0.021 0.000 0.987 15 T CA -0.348 61.761 62.100 0.016 0.000 0.966 15 T CB 1.489 70.367 68.868 0.015 0.000 0.933 15 T HN 0.338 nan 8.240 nan 0.000 0.442 16 V N 3.664 123.589 119.914 0.019 0.000 2.459 16 V HA 0.596 4.716 4.120 0.000 0.000 0.295 16 V C 0.162 176.268 176.094 0.020 0.000 1.029 16 V CA -0.591 61.723 62.300 0.022 0.000 0.874 16 V CB 1.938 33.770 31.823 0.015 0.000 0.985 16 V HN 0.947 nan 8.190 nan 0.000 0.438 17 T N 4.102 118.672 114.554 0.028 0.000 2.848 17 T HA 0.642 4.992 4.350 0.000 0.000 0.285 17 T C -0.698 174.022 174.700 0.033 0.000 0.995 17 T CA -0.371 61.745 62.100 0.026 0.000 0.970 17 T CB 1.756 70.640 68.868 0.027 0.000 0.976 17 T HN 0.356 nan 8.240 nan 0.000 0.441 18 V N 3.648 123.577 119.914 0.026 0.000 2.540 18 V HA 0.655 4.775 4.120 0.000 0.000 0.302 18 V C -0.383 175.728 176.094 0.030 0.000 1.035 18 V CA -0.956 61.362 62.300 0.031 0.000 0.873 18 V CB 1.838 33.669 31.823 0.013 0.000 0.992 18 V HN 0.899 nan 8.190 nan 0.000 0.428 19 N N 3.254 121.978 118.700 0.040 0.000 2.640 19 N HA 0.556 5.296 4.740 0.000 0.000 0.262 19 N C 0.206 175.739 175.510 0.039 0.000 1.174 19 N CA 0.800 53.870 53.050 0.033 0.000 0.791 19 N CB 1.273 39.778 38.487 0.031 0.000 1.279 19 N HN 1.058 nan 8.380 nan 0.000 0.535 20 G N 3.319 112.140 108.800 0.034 0.000 2.543 20 G HA2 -0.380 3.580 3.960 0.000 0.000 0.286 20 G HA3 -0.380 3.580 3.960 0.000 0.000 0.286 20 G C 0.458 175.394 174.900 0.060 0.000 1.153 20 G CA 0.467 45.590 45.100 0.038 0.000 0.968 20 G HN 0.808 nan 8.290 nan 0.000 0.544 21 N N 1.140 119.885 118.700 0.075 0.000 2.230 21 N HA 0.199 4.939 4.740 0.000 0.000 0.202 21 N C 0.289 175.911 175.510 0.187 0.000 1.119 21 N CA 1.204 54.331 53.050 0.129 0.000 0.851 21 N CB 0.231 38.784 38.487 0.111 0.000 0.990 21 N HN 0.621 nan 8.380 nan 0.000 0.497 22 T N 0.721 115.355 114.554 0.134 0.000 2.767 22 T HA 0.469 4.819 4.350 0.000 0.000 0.284 22 T C -0.359 174.435 174.700 0.157 0.000 0.973 22 T CA -0.510 61.672 62.100 0.136 0.000 0.996 22 T CB 2.278 71.188 68.868 0.070 0.000 0.927 22 T HN -0.133 nan 8.240 nan 0.000 0.456 23 V N 3.519 123.569 119.914 0.228 0.000 2.448 23 V HA 0.507 4.627 4.120 0.000 0.000 0.295 23 V C 0.132 176.314 176.094 0.147 0.000 1.025 23 V CA -0.711 61.703 62.300 0.190 0.000 0.859 23 V CB 2.000 33.976 31.823 0.256 0.000 0.988 23 V HN 0.975 nan 8.190 nan 0.000 0.431 24 T N 4.424 119.034 114.554 0.093 0.000 2.779 24 T HA 0.628 4.978 4.350 0.000 0.000 0.280 24 T C -0.496 174.242 174.700 0.065 0.000 0.987 24 T CA -0.361 61.782 62.100 0.073 0.000 0.966 24 T CB 1.524 70.423 68.868 0.051 0.000 0.933 24 T HN 0.360 nan 8.240 nan 0.000 0.442 25 V N 4.580 124.535 119.914 0.068 0.000 2.487 25 V HA 0.528 4.648 4.120 0.000 0.000 0.298 25 V C -0.317 175.809 176.094 0.052 0.000 1.028 25 V CA -0.982 61.355 62.300 0.060 0.000 0.860 25 V CB 1.774 33.642 31.823 0.074 0.000 0.991 25 V HN 0.764 nan 8.190 nan 0.000 0.427 26 K N 2.624 123.048 120.400 0.040 0.000 2.328 26 K HA 0.935 5.255 4.320 0.000 0.000 0.246 26 K C 0.002 176.618 176.600 0.028 0.000 0.955 26 K CA -0.687 55.620 56.287 0.033 0.000 0.817 26 K CB 2.626 35.141 32.500 0.025 0.000 1.208 26 K HN 0.917 nan 8.250 nan 0.000 0.432 27 G N 0.349 109.163 108.800 0.023 0.000 2.548 27 G HA2 0.277 4.237 3.960 0.000 0.000 0.301 27 G HA3 0.277 4.237 3.960 0.000 0.000 0.301 27 G C -2.417 172.487 174.900 0.006 0.000 1.349 27 G CA -0.895 44.213 45.100 0.013 0.000 0.792 27 G HN 0.327 nan 8.290 nan 0.000 0.481 28 P HA -0.050 nan 4.420 nan 0.000 0.216 28 P C 1.033 178.327 177.300 -0.010 0.000 1.150 28 P CA 1.021 64.116 63.100 -0.008 0.000 0.837 28 P CB 0.270 31.961 31.700 -0.016 0.000 0.786 29 K N -0.417 119.973 120.400 -0.018 0.000 2.444 29 K HA 0.321 4.641 4.320 0.000 0.000 0.193 29 K C 1.367 177.972 176.600 0.008 0.000 1.024 29 K CA 0.416 56.691 56.287 -0.019 0.000 1.077 29 K CB 0.261 32.725 32.500 -0.061 0.000 0.833 29 K HN 0.290 nan 8.250 nan 0.000 0.517 30 G N 0.464 109.276 108.800 0.020 0.000 2.356 30 G HA2 0.028 3.988 3.960 0.000 0.000 0.288 30 G HA3 0.028 3.988 3.960 0.000 0.000 0.288 30 G C -1.885 173.038 174.900 0.040 0.000 1.302 30 G CA -0.839 44.281 45.100 0.034 0.000 0.887 30 G HN -0.008 nan 8.290 nan 0.000 0.521 31 E N -0.753 119.473 120.200 0.043 0.000 2.292 31 E HA 0.695 5.045 4.350 0.000 0.000 0.272 31 E C -1.278 175.351 176.600 0.047 0.000 0.881 31 E CA -0.763 55.662 56.400 0.043 0.000 0.754 31 E CB 1.807 31.526 29.700 0.032 0.000 1.201 31 E HN 0.528 nan 8.360 nan 0.000 0.425 32 L N 2.514 123.770 121.223 0.054 0.000 2.431 32 L HA 0.515 4.855 4.340 0.000 0.000 0.266 32 L C -0.768 176.135 176.870 0.054 0.000 0.978 32 L CA -0.790 54.081 54.840 0.052 0.000 0.822 32 L CB 2.542 44.639 42.059 0.064 0.000 1.310 32 L HN 0.501 nan 8.230 nan 0.000 0.409 33 T N 2.309 116.886 114.554 0.038 0.000 2.807 33 T HA 0.601 4.951 4.350 0.000 0.000 0.279 33 T C -0.671 174.035 174.700 0.011 0.000 0.993 33 T CA -0.577 61.547 62.100 0.040 0.000 0.970 33 T CB 1.930 70.814 68.868 0.027 0.000 0.950 33 T HN 0.464 nan 8.240 nan 0.000 0.441 34 R N 1.353 121.868 120.500 0.025 0.000 2.651 34 R HA 0.577 4.917 4.340 0.000 0.000 0.278 34 R C -1.079 175.126 176.300 -0.159 0.000 1.010 34 R CA -0.540 55.483 56.100 -0.127 0.000 0.896 34 R CB 1.847 32.008 30.300 -0.232 0.000 1.211 34 R HN 0.579 nan 8.270 nan 0.000 0.456 35 T N 3.257 117.635 114.554 -0.294 0.000 2.867 35 T HA 0.546 4.896 4.350 0.000 0.000 0.282 35 T C -0.970 173.467 174.700 -0.438 0.000 1.000 35 T CA -0.085 61.912 62.100 -0.172 0.000 1.042 35 T CB 0.499 69.317 68.868 -0.083 0.000 0.973 35 T HN 0.233 nan 8.240 nan 0.000 0.465 36 F N 0.267 120.237 119.950 0.034 0.000 2.618 36 F HA 0.351 4.878 4.527 0.000 0.000 0.332 36 F C 0.767 176.614 175.800 0.080 0.000 1.061 36 F CA -1.237 56.802 58.000 0.065 0.000 0.974 36 F CB 0.740 39.785 39.000 0.075 0.000 1.310 36 F HN 0.484 nan 8.300 nan 0.000 0.491 37 H N 3.052 122.260 119.070 0.229 0.000 3.157 37 H HA 0.020 4.576 4.556 0.000 0.000 0.299 37 H C -1.814 173.596 175.328 0.135 0.000 0.961 37 H CA -0.806 55.330 56.048 0.147 0.000 1.428 37 H CB 1.150 31.001 29.762 0.148 0.000 1.459 37 H HN 0.236 nan 8.280 nan 0.000 0.566 38 P HA -0.191 nan 4.420 nan 0.000 0.218 38 P C 0.905 178.309 177.300 0.172 0.000 1.154 38 P CA 1.609 64.734 63.100 0.041 0.000 0.872 38 P CB 0.311 31.966 31.700 -0.076 0.000 0.790 39 D N -2.273 118.361 120.400 0.390 0.000 2.309 39 D HA -0.057 4.583 4.640 0.000 0.000 0.212 39 D C 0.732 177.120 176.300 0.146 0.000 0.968 39 D CA 0.920 55.097 54.000 0.294 0.000 0.882 39 D CB -0.331 40.715 40.800 0.410 0.000 0.918 39 D HN 0.155 nan 8.370 nan 0.000 0.503 40 M N 0.320 120.029 119.600 0.181 0.000 2.216 40 M HA 0.212 4.692 4.480 0.000 0.000 0.356 40 M C 0.035 176.357 176.300 0.036 0.000 1.205 40 M CA 0.086 55.431 55.300 0.075 0.000 1.122 40 M CB 1.293 33.964 32.600 0.118 0.000 1.571 40 M HN -0.318 nan 8.290 nan 0.000 0.464 41 T N 4.737 119.280 114.554 -0.019 0.000 2.771 41 T HA 0.694 5.044 4.350 0.000 0.000 0.281 41 T C 0.056 174.735 174.700 -0.036 0.000 0.982 41 T CA -0.391 61.697 62.100 -0.021 0.000 0.978 41 T CB 0.854 69.701 68.868 -0.034 0.000 0.930 41 T HN 0.450 nan 8.240 nan 0.000 0.447 42 I N 3.683 124.228 120.570 -0.040 0.000 2.406 42 I HA 0.516 4.686 4.170 0.000 0.000 0.290 42 I C 0.297 176.389 176.117 -0.042 0.000 0.999 42 I CA -0.677 60.582 61.300 -0.069 0.000 1.124 42 I CB 1.923 39.842 38.000 -0.134 0.000 1.289 42 I HN 0.657 nan 8.210 nan 0.000 0.441 43 T N 2.311 116.842 114.554 -0.038 0.000 2.933 43 T HA 0.539 4.890 4.350 0.000 0.000 0.305 43 T C -0.701 173.986 174.700 -0.022 0.000 1.092 43 T CA -0.748 61.337 62.100 -0.024 0.000 1.008 43 T CB 1.779 70.637 68.868 -0.018 0.000 1.102 43 T HN 0.121 nan 8.240 nan 0.000 0.469 44 V N 2.633 122.538 119.914 -0.015 0.000 2.339 44 V HA 0.329 4.449 4.120 0.000 0.000 0.261 44 V C 0.374 176.463 176.094 -0.009 0.000 1.058 44 V CA -0.372 61.921 62.300 -0.012 0.000 0.897 44 V CB 0.249 32.068 31.823 -0.006 0.000 1.052 44 V HN 0.964 nan 8.190 nan 0.000 0.480 45 E N 4.281 124.475 120.200 -0.009 0.000 1.932 45 E HA 0.473 4.823 4.350 0.000 0.000 0.259 45 E C 1.082 177.678 176.600 -0.006 0.000 1.099 45 E CA 0.952 57.347 56.400 -0.007 0.000 0.970 45 E CB 0.144 29.840 29.700 -0.008 0.000 1.143 45 E HN 0.833 nan 8.360 nan 0.000 0.441 46 G N 4.048 112.846 108.800 -0.004 0.000 3.729 46 G HA2 -0.491 3.469 3.960 0.000 0.000 0.327 46 G HA3 -0.491 3.469 3.960 0.000 0.000 0.327 46 G C 0.929 175.828 174.900 -0.003 0.000 1.293 46 G CA 0.707 45.805 45.100 -0.003 0.000 1.011 46 G HN 0.608 nan 8.290 nan 0.000 0.673 47 N N 0.918 119.616 118.700 -0.003 0.000 2.236 47 N HA 0.336 5.076 4.740 0.000 0.000 0.196 47 N C 0.538 176.046 175.510 -0.004 0.000 1.114 47 N CA 1.237 54.285 53.050 -0.003 0.000 0.859 47 N CB 0.267 38.753 38.487 -0.002 0.000 0.982 47 N HN 1.622 nan 8.380 nan 0.000 0.493 48 V N -2.501 117.409 119.914 -0.006 0.000 3.007 48 V HA 0.634 4.754 4.120 0.000 0.000 0.311 48 V C -0.442 175.645 176.094 -0.013 0.000 1.120 48 V CA -1.390 60.905 62.300 -0.009 0.000 0.980 48 V CB 1.894 33.711 31.823 -0.009 0.000 1.033 48 V HN -0.069 nan 8.190 nan 0.000 0.429 49 I N 2.092 122.650 120.570 -0.018 0.000 2.331 49 I HA 0.567 4.737 4.170 0.000 0.000 0.292 49 I C 0.228 176.327 176.117 -0.030 0.000 0.998 49 I CA -0.012 61.271 61.300 -0.029 0.000 1.267 49 I CB 1.683 39.657 38.000 -0.043 0.000 1.386 49 I HN 0.728 nan 8.210 nan 0.000 0.476 50 T N 5.413 119.951 114.554 -0.026 0.000 2.856 50 T HA 0.547 4.897 4.350 0.000 0.000 0.283 50 T C -0.331 174.364 174.700 -0.008 0.000 1.008 50 T CA -0.534 61.559 62.100 -0.011 0.000 0.997 50 T CB 2.136 71.002 68.868 -0.003 0.000 0.992 50 T HN 0.210 nan 8.240 nan 0.000 0.454 51 V N 2.870 122.809 119.914 0.042 0.000 2.448 51 V HA 0.532 4.652 4.120 0.000 0.000 0.295 51 V C 0.018 176.180 176.094 0.115 0.000 1.025 51 V CA -0.693 61.653 62.300 0.077 0.000 0.859 51 V CB 1.760 33.665 31.823 0.137 0.000 0.988 51 V HN 0.980 nan 8.190 nan 0.000 0.431 52 T N 5.546 120.071 114.554 -0.048 0.000 2.786 52 T HA 0.459 4.809 4.350 0.000 0.000 0.283 52 T C -0.026 174.503 174.700 -0.285 0.000 0.992 52 T CA -0.661 61.337 62.100 -0.171 0.000 0.954 52 T CB 0.890 69.697 68.868 -0.101 0.000 0.934 52 T HN 0.831 nan 8.240 nan 0.000 0.440 53 R N 3.940 124.131 120.500 -0.515 0.000 2.500 53 R HA 0.466 4.806 4.340 0.000 0.000 0.275 53 R C -1.820 174.254 176.300 -0.376 0.000 1.051 53 R CA -1.578 54.254 56.100 -0.446 0.000 1.088 53 R CB 0.173 30.164 30.300 -0.515 0.000 1.063 53 R HN 0.244 nan 8.270 nan 0.000 0.511 54 P HA -0.098 nan 4.420 nan 0.000 0.220 54 P C 0.022 177.120 177.300 -0.336 0.000 1.152 54 P CA 0.907 63.782 63.100 -0.374 0.000 0.812 54 P CB 0.308 31.783 31.700 -0.375 0.000 0.792 55 S N -1.742 113.689 115.700 -0.449 0.000 2.794 55 S HA 0.358 4.828 4.470 0.000 0.000 0.299 55 S C -0.248 174.285 174.600 -0.113 0.000 1.179 55 S CA -0.710 57.379 58.200 -0.186 0.000 0.838 55 S CB 1.165 64.343 63.200 -0.037 0.000 1.206 55 S HN -0.230 nan 8.310 nan 0.000 0.523 56 D N 0.598 120.972 120.400 -0.043 0.000 2.424 56 D HA 0.281 4.921 4.640 0.000 0.000 0.220 56 D C 0.053 176.334 176.300 -0.031 0.000 1.150 56 D CA 0.002 53.983 54.000 -0.032 0.000 0.831 56 D CB 0.416 41.200 40.800 -0.025 0.000 0.981 56 D HN 0.517 nan 8.370 nan 0.000 0.500 57 E N 0.972 121.144 120.200 -0.047 0.000 2.435 57 E HA 0.012 4.363 4.350 0.000 0.000 0.254 57 E C 1.323 177.822 176.600 -0.169 0.000 1.289 57 E CA -0.155 56.169 56.400 -0.127 0.000 0.983 57 E CB 1.448 30.995 29.700 -0.255 0.000 1.010 57 E HN -0.080 nan 8.360 nan 0.000 0.509 58 K N 0.746 121.062 120.400 -0.140 0.000 2.001 58 K HA -0.174 4.146 4.320 0.000 0.000 0.208 58 K C 2.205 178.744 176.600 -0.102 0.000 1.048 58 K CA 1.527 57.768 56.287 -0.077 0.000 0.932 58 K CB -0.261 32.233 32.500 -0.011 0.000 0.715 58 K HN 0.608 nan 8.250 nan 0.000 0.437 59 H N -1.248 117.760 119.070 -0.103 0.000 2.426 59 H HA -0.176 4.380 4.556 0.000 0.000 0.298 59 H C 1.492 176.727 175.328 -0.155 0.000 1.107 59 H CA 1.899 57.851 56.048 -0.159 0.000 1.298 59 H CB -0.703 28.918 29.762 -0.235 0.000 1.377 59 H HN 0.509 nan 8.280 nan 0.000 0.519 60 H N 0.521 119.383 119.070 -0.347 0.000 2.372 60 H HA 0.041 4.597 4.556 0.000 0.000 0.301 60 H C 2.764 178.043 175.328 -0.082 0.000 1.065 60 H CA 0.970 56.896 56.048 -0.203 0.000 1.364 60 H CB 0.205 29.801 29.762 -0.277 0.000 1.406 60 H HN 0.219 nan 8.280 nan 0.000 0.521 61 R N 0.790 121.320 120.500 0.051 0.000 2.105 61 R HA -0.130 4.210 4.340 0.000 0.000 0.239 61 R C 2.265 178.620 176.300 0.092 0.000 1.135 61 R CA 1.186 57.339 56.100 0.088 0.000 0.967 61 R CB -0.153 30.172 30.300 0.040 0.000 0.861 61 R HN 0.322 nan 8.270 nan 0.000 0.442 62 A N 0.568 123.419 122.820 0.052 0.000 1.929 62 A HA -0.058 4.262 4.320 0.000 0.000 0.216 62 A C 2.125 179.745 177.584 0.060 0.000 1.176 62 A CA 0.803 52.866 52.037 0.044 0.000 0.628 62 A CB -0.394 18.624 19.000 0.030 0.000 0.816 62 A HN 0.344 nan 8.150 nan 0.000 0.444 63 L N -1.486 119.776 121.223 0.065 0.000 2.046 63 L HA -0.218 4.122 4.340 0.000 0.000 0.208 63 L C 2.611 179.563 176.870 0.136 0.000 1.077 63 L CA 1.752 56.631 54.840 0.066 0.000 0.747 63 L CB -0.566 41.492 42.059 -0.001 0.000 0.896 63 L HN 0.646 nan 8.230 nan 0.000 0.432 64 H N -0.719 118.363 119.070 0.019 0.000 2.290 64 H HA -0.180 4.376 4.556 0.000 0.000 0.298 64 H C 2.060 177.390 175.328 0.004 0.000 1.087 64 H CA 1.176 57.227 56.048 0.006 0.000 1.291 64 H CB 0.106 29.866 29.762 -0.004 0.000 1.369 64 H HN 0.384 nan 8.280 nan 0.000 0.492 65 G N -1.044 107.756 108.800 -0.000 0.000 2.408 65 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 65 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 65 G C 1.691 176.583 174.900 -0.014 0.000 1.150 65 G CA 1.070 46.126 45.100 -0.073 0.000 0.776 65 G HN 0.368 nan 8.290 nan 0.000 0.542 66 T N 0.902 115.478 114.554 0.037 0.000 2.777 66 T HA -0.093 4.257 4.350 0.000 0.000 0.266 66 T C 2.668 177.431 174.700 0.105 0.000 1.040 66 T CA 1.731 63.868 62.100 0.062 0.000 1.141 66 T CB -0.424 68.487 68.868 0.073 0.000 0.868 66 T HN 0.270 nan 8.240 nan 0.000 0.444 67 T N 1.474 116.104 114.554 0.128 0.000 2.746 67 T HA -0.055 4.295 4.350 0.000 0.000 0.267 67 T C 2.130 176.846 174.700 0.026 0.000 1.039 67 T CA 1.029 63.221 62.100 0.153 0.000 1.142 67 T CB -0.149 68.783 68.868 0.108 0.000 0.866 67 T HN 0.254 nan 8.240 nan 0.000 0.444 68 R N 0.744 121.233 120.500 -0.019 0.000 2.083 68 R HA -0.075 4.265 4.340 0.000 0.000 0.237 68 R C 2.856 179.142 176.300 -0.022 0.000 1.137 68 R CA 1.657 57.719 56.100 -0.064 0.000 0.951 68 R CB -0.270 29.953 30.300 -0.128 0.000 0.851 68 R HN 0.262 nan 8.270 nan 0.000 0.434 69 S N 0.690 116.392 115.700 0.003 0.000 2.356 69 S HA -0.142 4.328 4.470 0.000 0.000 0.223 69 S C 1.778 176.407 174.600 0.049 0.000 1.032 69 S CA 1.035 59.245 58.200 0.017 0.000 1.005 69 S CB -0.278 62.930 63.200 0.014 0.000 0.867 69 S HN 0.103 nan 8.310 nan 0.000 0.449 70 L N 1.383 122.671 121.223 0.108 0.000 2.043 70 L HA -0.097 4.243 4.340 0.000 0.000 0.212 70 L C 2.206 179.186 176.870 0.184 0.000 1.075 70 L CA 1.471 56.416 54.840 0.176 0.000 0.752 70 L CB -0.946 41.332 42.059 0.364 0.000 0.891 70 L HN 0.285 nan 8.230 nan 0.000 0.432 71 L N -1.552 119.749 121.223 0.130 0.000 2.027 71 L HA -0.203 4.137 4.340 0.000 0.000 0.206 71 L C 2.664 179.567 176.870 0.054 0.000 1.074 71 L CA 1.195 56.071 54.840 0.061 0.000 0.745 71 L CB -0.760 41.247 42.059 -0.088 0.000 0.898 71 L HN 0.278 nan 8.230 nan 0.000 0.433 72 A N 0.459 123.299 122.820 0.034 0.000 1.873 72 A HA -0.265 4.056 4.320 0.000 0.000 0.218 72 A C 2.019 179.645 177.584 0.069 0.000 1.193 72 A CA 2.311 54.370 52.037 0.038 0.000 0.629 72 A CB -0.725 18.287 19.000 0.021 0.000 0.826 72 A HN 0.465 nan 8.150 nan 0.000 0.447 73 N N -0.609 118.123 118.700 0.053 0.000 2.289 73 N HA -0.079 4.661 4.740 0.000 0.000 0.184 73 N C 1.648 177.193 175.510 0.059 0.000 1.016 73 N CA 1.459 54.524 53.050 0.025 0.000 0.872 73 N CB -0.447 37.994 38.487 -0.076 0.000 0.973 73 N HN 0.587 nan 8.380 nan 0.000 0.433 74 M N -0.321 119.332 119.600 0.087 0.000 2.200 74 M HA -0.054 4.427 4.480 0.000 0.000 0.265 74 M C 1.799 178.195 176.300 0.160 0.000 1.066 74 M CA 0.877 56.248 55.300 0.119 0.000 1.127 74 M CB 0.036 32.717 32.600 0.136 0.000 1.379 74 M HN -0.089 nan 8.290 nan 0.000 0.420 75 V N 0.133 120.125 119.914 0.131 0.000 2.427 75 V HA -0.233 3.887 4.120 0.000 0.000 0.248 75 V C 2.141 178.318 176.094 0.138 0.000 1.051 75 V CA 1.820 64.184 62.300 0.108 0.000 1.048 75 V CB -0.684 31.178 31.823 0.065 0.000 0.666 75 V HN 0.504 nan 8.190 nan 0.000 0.456 76 E N 0.349 120.688 120.200 0.231 0.000 2.072 76 E HA -0.150 4.200 4.350 0.000 0.000 0.191 76 E C 2.294 178.987 176.600 0.154 0.000 0.985 76 E CA 1.202 57.763 56.400 0.268 0.000 0.801 76 E CB -0.353 29.590 29.700 0.405 0.000 0.750 76 E HN 0.582 nan 8.360 nan 0.000 0.452 77 G N 0.800 110.148 108.800 0.912 0.000 2.421 77 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 77 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 77 G C 1.608 176.554 174.900 0.076 0.000 1.171 77 G CA 1.307 47.252 45.100 1.409 0.000 0.775 77 G HN 0.346 nan 8.290 nan 0.000 0.543 78 V N -0.181 119.811 119.914 0.131 0.000 3.306 78 V HA 0.069 4.190 4.120 0.000 0.000 0.264 78 V C 2.416 178.497 176.094 -0.022 0.000 1.149 78 V CA 1.944 64.269 62.300 0.042 0.000 1.143 78 V CB 0.067 31.928 31.823 0.063 0.000 0.767 78 V HN 0.470 nan 8.190 nan 0.000 0.476 79 S N 0.536 116.203 115.700 -0.055 0.000 2.517 79 S HA 0.184 4.654 4.470 0.000 0.000 0.228 79 S C 1.288 175.814 174.600 -0.123 0.000 1.060 79 S CA -0.003 58.158 58.200 -0.065 0.000 0.937 79 S CB -0.437 62.742 63.200 -0.034 0.000 0.840 79 S HN 0.574 nan 8.310 nan 0.000 0.546 80 K N 2.960 123.228 120.400 -0.219 0.000 2.765 80 K HA 0.390 4.710 4.320 0.000 0.000 0.246 80 K C 0.396 176.757 176.600 -0.399 0.000 1.254 80 K CA -0.180 55.947 56.287 -0.267 0.000 1.219 80 K CB 0.055 32.406 32.500 -0.248 0.000 1.747 80 K HN 0.496 nan 8.250 nan 0.000 0.372 81 G N 1.232 109.921 108.800 -0.185 0.000 2.635 81 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 81 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 81 G C -0.623 174.122 174.900 -0.258 0.000 0.583 81 G CA 0.291 45.287 45.100 -0.173 0.000 1.071 81 G HN 0.352 nan 8.290 nan 0.000 0.270 82 Y N 0.682 120.985 120.300 0.005 0.000 2.453 82 Y HA 0.556 5.106 4.550 0.000 0.000 0.326 82 Y C 0.840 176.742 175.900 0.004 0.000 1.186 82 Y CA -0.592 57.510 58.100 0.003 0.000 1.200 82 Y CB 1.744 40.205 38.460 0.001 0.000 1.247 82 Y HN 0.783 nan 8.280 nan 0.000 0.482 83 E N 0.197 120.500 120.200 0.173 0.000 2.412 83 E HA 0.648 4.999 4.350 0.000 0.000 0.279 83 E C -1.945 174.700 176.600 0.074 0.000 0.984 83 E CA -1.463 54.996 56.400 0.098 0.000 0.788 83 E CB 2.484 32.221 29.700 0.062 0.000 1.277 83 E HN 0.286 nan 8.360 nan 0.000 0.455 84 K N 0.898 121.334 120.400 0.059 0.000 2.535 84 K HA 0.660 4.980 4.320 0.000 0.000 0.250 84 K C -1.755 174.888 176.600 0.072 0.000 0.948 84 K CA -0.321 55.994 56.287 0.047 0.000 0.796 84 K CB 2.181 34.699 32.500 0.030 0.000 1.216 84 K HN 0.721 nan 8.250 nan 0.000 0.432 85 A N 4.396 127.262 122.820 0.077 0.000 2.312 85 A HA 0.843 5.163 4.320 0.000 0.000 0.328 85 A C -1.137 176.527 177.584 0.133 0.000 1.158 85 A CA -0.616 51.473 52.037 0.087 0.000 0.821 85 A CB 0.425 19.462 19.000 0.063 0.000 1.170 85 A HN 0.632 nan 8.150 nan 0.000 0.490 86 L N 0.799 122.086 121.223 0.106 0.000 2.350 86 L HA 0.592 4.932 4.340 0.000 0.000 0.260 86 L C -0.297 176.605 176.870 0.053 0.000 1.015 86 L CA -0.571 54.324 54.840 0.093 0.000 0.821 86 L CB 2.390 44.485 42.059 0.060 0.000 1.370 86 L HN 0.908 nan 8.230 nan 0.000 0.416 87 E N 1.990 122.212 120.200 0.036 0.000 2.317 87 E HA 0.589 4.939 4.350 0.000 0.000 0.270 87 E C -1.535 175.082 176.600 0.028 0.000 0.885 87 E CA -0.897 55.522 56.400 0.031 0.000 0.760 87 E CB 2.577 32.297 29.700 0.033 0.000 1.227 87 E HN 0.349 nan 8.360 nan 0.000 0.434 88 L N 1.919 123.167 121.223 0.042 0.000 2.289 88 L HA 0.496 4.836 4.340 0.000 0.000 0.285 88 L C -0.683 176.235 176.870 0.079 0.000 1.049 88 L CA -1.190 53.698 54.840 0.080 0.000 0.804 88 L CB 1.553 43.673 42.059 0.101 0.000 1.195 88 L HN 0.413 nan 8.230 nan 0.000 0.428 89 V N 1.988 121.957 119.914 0.092 0.000 2.443 89 V HA 0.886 5.006 4.120 0.000 0.000 0.293 89 V C 0.114 176.126 176.094 -0.136 0.000 1.021 89 V CA -0.462 61.836 62.300 -0.003 0.000 0.848 89 V CB 1.505 33.319 31.823 -0.015 0.000 0.998 89 V HN 1.003 nan 8.190 nan 0.000 0.424 90 G N 2.990 111.627 108.800 -0.271 0.000 2.277 90 G HA2 0.367 4.327 3.960 0.000 0.000 0.272 90 G HA3 0.367 4.327 3.960 0.000 0.000 0.272 90 G C -1.000 173.604 174.900 -0.493 0.000 1.692 90 G CA -0.261 44.444 45.100 -0.658 0.000 0.926 90 G HN 1.366 nan 8.290 nan 0.000 0.720 91 V N 1.268 120.966 119.914 -0.360 0.000 2.529 91 V HA 0.632 4.752 4.120 0.000 0.000 0.292 91 V C 1.491 177.525 176.094 -0.101 0.000 1.028 91 V CA 1.084 63.280 62.300 -0.173 0.000 1.074 91 V CB 0.727 32.480 31.823 -0.116 0.000 0.958 91 V HN 2.937 nan 8.190 nan 0.000 0.481 92 G N 3.154 111.961 108.800 0.012 0.000 2.217 92 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 92 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 92 G C -0.162 174.877 174.900 0.231 0.000 0.990 92 G CA 0.258 45.418 45.100 0.099 0.000 0.627 92 G HN 0.951 nan 8.290 nan 0.000 0.522 93 Y N 2.352 122.625 120.300 -0.046 0.000 2.480 93 Y HA 0.583 5.133 4.550 0.000 0.000 0.341 93 Y C 1.273 177.151 175.900 -0.036 0.000 1.031 93 Y CA -0.522 57.546 58.100 -0.053 0.000 1.295 93 Y CB 0.301 38.725 38.460 -0.061 0.000 1.162 93 Y HN 0.642 nan 8.280 nan 0.000 0.523 94 R N 1.326 121.869 120.500 0.071 0.000 2.710 94 R HA 0.966 5.306 4.340 0.000 0.000 0.270 94 R C -1.809 174.493 176.300 0.003 0.000 1.021 94 R CA -1.239 54.884 56.100 0.038 0.000 0.889 94 R CB 1.457 31.778 30.300 0.035 0.000 1.243 94 R HN 0.499 nan 8.270 nan 0.000 0.464 95 A N 0.888 123.714 122.820 0.008 0.000 2.374 95 A HA 0.825 5.145 4.320 0.000 0.000 0.317 95 A C -0.695 176.894 177.584 0.008 0.000 1.094 95 A CA -0.443 51.595 52.037 0.003 0.000 0.765 95 A CB 1.732 20.736 19.000 0.005 0.000 1.268 95 A HN 0.970 nan 8.150 nan 0.000 0.438 96 S N 0.561 116.266 115.700 0.008 0.000 2.607 96 S HA 0.744 5.214 4.470 0.000 0.000 0.273 96 S C -1.164 173.442 174.600 0.010 0.000 1.148 96 S CA -0.854 57.352 58.200 0.010 0.000 0.833 96 S CB 1.615 64.821 63.200 0.010 0.000 1.130 96 S HN 0.637 nan 8.310 nan 0.000 0.470 97 K N 1.342 121.749 120.400 0.011 0.000 2.293 97 K HA 0.445 4.766 4.320 0.000 0.000 0.267 97 K C -1.041 175.566 176.600 0.011 0.000 1.010 97 K CA -0.221 56.073 56.287 0.011 0.000 0.875 97 K CB 1.012 33.519 32.500 0.012 0.000 1.106 97 K HN 0.549 nan 8.250 nan 0.000 0.450 98 Q N 2.974 122.780 119.800 0.011 0.000 2.571 98 Q HA 0.348 4.688 4.340 0.000 0.000 0.243 98 Q C 0.276 176.281 176.000 0.010 0.000 1.055 98 Q CA -0.013 55.796 55.803 0.010 0.000 0.815 98 Q CB 1.289 30.033 28.738 0.011 0.000 1.151 98 Q HN 0.918 nan 8.270 nan 0.000 0.519 99 G N 2.577 111.382 108.800 0.009 0.000 2.498 99 G HA2 -0.370 3.590 3.960 0.000 0.000 0.245 99 G HA3 -0.370 3.590 3.960 0.000 0.000 0.245 99 G C 0.506 175.412 174.900 0.009 0.000 1.204 99 G CA 0.254 45.358 45.100 0.008 0.000 0.933 99 G HN 0.475 nan 8.290 nan 0.000 0.574 100 K N 0.757 121.162 120.400 0.009 0.000 2.418 100 K HA 0.213 4.533 4.320 0.000 0.000 0.195 100 K C 1.115 177.721 176.600 0.011 0.000 1.035 100 K CA 0.900 57.193 56.287 0.010 0.000 1.003 100 K CB -0.082 32.423 32.500 0.009 0.000 0.793 100 K HN 0.411 nan 8.250 nan 0.000 0.494 101 K N 0.783 121.189 120.400 0.010 0.000 2.218 101 K HA 0.118 4.438 4.320 0.000 0.000 0.276 101 K C -0.918 175.688 176.600 0.012 0.000 1.022 101 K CA -0.602 55.692 56.287 0.011 0.000 0.946 101 K CB 0.838 33.344 32.500 0.010 0.000 1.000 101 K HN -0.042 nan 8.250 nan 0.000 0.468 102 L N 4.061 125.292 121.223 0.012 0.000 2.276 102 L HA 0.272 4.612 4.340 0.000 0.000 0.286 102 L C -1.145 175.731 176.870 0.011 0.000 1.061 102 L CA -0.214 54.633 54.840 0.012 0.000 0.807 102 L CB 1.317 43.384 42.059 0.013 0.000 1.177 102 L HN 0.259 nan 8.230 nan 0.000 0.429 103 V N 6.909 126.829 119.914 0.010 0.000 2.384 103 V HA 0.440 4.560 4.120 0.000 0.000 0.287 103 V C -0.033 176.062 176.094 0.002 0.000 1.020 103 V CA -0.521 61.785 62.300 0.010 0.000 0.850 103 V CB 1.364 33.195 31.823 0.013 0.000 0.987 103 V HN 0.628 nan 8.190 nan 0.000 0.436 104 L N 3.606 124.827 121.223 -0.003 0.000 2.322 104 L HA 0.575 4.915 4.340 0.000 0.000 0.281 104 L C 0.184 177.023 176.870 -0.051 0.000 1.014 104 L CA -0.154 54.667 54.840 -0.032 0.000 0.815 104 L CB 2.038 44.074 42.059 -0.038 0.000 1.247 104 L HN 0.541 nan 8.230 nan 0.000 0.421 105 S N 2.109 117.754 115.700 -0.091 0.000 2.577 105 S HA 0.325 4.795 4.470 0.000 0.000 0.294 105 S C 0.166 174.586 174.600 -0.301 0.000 1.161 105 S CA -0.516 57.614 58.200 -0.118 0.000 1.143 105 S CB 0.952 64.122 63.200 -0.051 0.000 0.991 105 S HN 0.463 nan 8.310 nan 0.000 0.475 106 V N -0.041 119.570 119.914 -0.505 0.000 2.778 106 V HA 0.699 4.819 4.120 0.000 0.000 0.356 106 V C 0.843 176.221 176.094 -1.192 0.000 1.283 106 V CA -0.106 61.513 62.300 -1.135 0.000 1.247 106 V CB -0.349 30.942 31.823 -0.887 0.000 1.408 106 V HN 0.933 nan 8.190 nan 0.000 0.620 107 G N -0.057 108.382 108.800 -0.600 0.000 2.147 107 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 107 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 107 G C -0.333 174.413 174.900 -0.256 0.000 1.005 107 G CA 0.584 45.527 45.100 -0.262 0.000 0.713 107 G HN 0.645 nan 8.290 nan 0.000 0.515 108 Y N -0.012 120.258 120.300 -0.050 0.000 2.596 108 Y HA 0.593 5.143 4.550 0.000 0.000 0.326 108 Y C 1.894 177.779 175.900 -0.025 0.000 1.167 108 Y CA -0.832 57.257 58.100 -0.018 0.000 1.246 108 Y CB 1.055 39.507 38.460 -0.014 0.000 1.347 108 Y HN 0.250 nan 8.280 nan 0.000 0.515 109 S N -0.555 115.256 115.700 0.184 0.000 2.382 109 S HA -0.097 4.373 4.470 0.000 0.000 0.228 109 S C 0.043 174.515 174.600 -0.214 0.000 1.027 109 S CA 1.233 59.434 58.200 0.002 0.000 0.991 109 S CB -0.580 62.661 63.200 0.069 0.000 0.823 109 S HN 0.724 nan 8.310 nan 0.000 0.469 110 H N 1.215 120.337 119.070 0.085 0.000 2.834 110 H HA 0.638 5.194 4.556 0.000 0.000 0.369 110 H C -2.580 172.792 175.328 0.073 0.000 1.174 110 H CA -1.667 54.416 56.048 0.057 0.000 1.165 110 H CB 1.075 30.856 29.762 0.033 0.000 1.820 110 H HN 0.175 nan 8.280 nan 0.000 0.558 111 P HA 0.091 nan 4.420 nan 0.000 0.274 111 P C -0.772 176.588 177.300 0.101 0.000 1.237 111 P CA -0.335 62.825 63.100 0.100 0.000 0.793 111 P CB 1.130 32.868 31.700 0.064 0.000 0.977 112 V N 2.078 122.040 119.914 0.080 0.000 2.398 112 V HA 0.261 4.381 4.120 0.000 0.000 0.286 112 V C 0.423 176.538 176.094 0.035 0.000 1.026 112 V CA -0.371 61.968 62.300 0.064 0.000 0.868 112 V CB 0.932 32.806 31.823 0.085 0.000 0.982 112 V HN 0.511 nan 8.190 nan 0.000 0.443 113 E N 5.046 125.261 120.200 0.025 0.000 2.158 113 E HA 0.636 4.986 4.350 0.000 0.000 0.271 113 E C -1.130 175.477 176.600 0.012 0.000 0.911 113 E CA -0.474 55.937 56.400 0.017 0.000 0.767 113 E CB 2.495 32.204 29.700 0.014 0.000 1.120 113 E HN 0.547 nan 8.360 nan 0.000 0.405 114 I N 2.198 122.776 120.570 0.012 0.000 2.465 114 I HA 0.229 4.399 4.170 0.000 0.000 0.291 114 I C -0.347 175.776 176.117 0.011 0.000 1.014 114 I CA -0.538 60.769 61.300 0.011 0.000 1.093 114 I CB 1.947 39.955 38.000 0.013 0.000 1.267 114 I HN 0.465 nan 8.210 nan 0.000 0.431 115 E N 8.100 128.306 120.200 0.009 0.000 2.145 115 E HA 0.433 4.783 4.350 0.000 0.000 0.270 115 E C -2.403 174.203 176.600 0.011 0.000 0.906 115 E CA -1.958 54.447 56.400 0.010 0.000 0.761 115 E CB 1.659 31.363 29.700 0.007 0.000 1.116 115 E HN 0.273 nan 8.360 nan 0.000 0.408 116 P HA 0.108 nan 4.420 nan 0.000 0.272 116 P C -0.423 176.884 177.300 0.012 0.000 1.223 116 P CA -0.221 62.888 63.100 0.015 0.000 0.784 116 P CB 1.112 32.823 31.700 0.018 0.000 0.923 117 E N 0.161 120.368 120.200 0.012 0.000 2.620 117 E HA 0.106 4.456 4.350 0.000 0.000 0.255 117 E C 0.126 176.733 176.600 0.012 0.000 1.346 117 E CA -0.417 55.989 56.400 0.010 0.000 1.013 117 E CB 0.133 29.838 29.700 0.009 0.000 1.131 117 E HN 0.433 nan 8.360 nan 0.000 0.608 118 E N -0.506 119.701 120.200 0.011 0.000 2.384 118 E HA 0.198 4.548 4.350 0.000 0.000 0.266 118 E C 0.343 176.952 176.600 0.015 0.000 1.012 118 E CA 0.809 57.216 56.400 0.012 0.000 0.901 118 E CB -0.006 29.700 29.700 0.010 0.000 0.967 118 E HN 0.621 nan 8.360 nan 0.000 0.435 119 G N 3.586 112.397 108.800 0.018 0.000 2.175 119 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 119 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 119 G C -0.080 174.837 174.900 0.028 0.000 0.982 119 G CA 0.216 45.330 45.100 0.024 0.000 0.641 119 G HN 0.450 nan 8.290 nan 0.000 0.527 120 L N 0.365 121.603 121.223 0.025 0.000 2.362 120 L HA 0.751 5.091 4.340 0.000 0.000 0.271 120 L C -0.026 176.859 176.870 0.026 0.000 1.002 120 L CA -0.896 53.961 54.840 0.029 0.000 0.818 120 L CB 1.965 44.040 42.059 0.027 0.000 1.298 120 L HN 0.133 nan 8.230 nan 0.000 0.420 121 E N 2.857 123.074 120.200 0.029 0.000 2.312 121 E HA 0.666 5.016 4.350 0.000 0.000 0.267 121 E C -1.336 175.281 176.600 0.028 0.000 0.894 121 E CA -0.775 55.640 56.400 0.025 0.000 0.773 121 E CB 3.348 33.062 29.700 0.023 0.000 1.241 121 E HN 0.378 nan 8.360 nan 0.000 0.432 122 I N 1.753 122.337 120.570 0.024 0.000 2.499 122 I HA 0.257 4.427 4.170 0.000 0.000 0.288 122 I C -0.602 175.529 176.117 0.023 0.000 1.048 122 I CA -0.412 60.904 61.300 0.026 0.000 1.062 122 I CB 1.916 39.931 38.000 0.024 0.000 1.238 122 I HN 0.336 nan 8.210 nan 0.000 0.426 123 E N 5.115 125.329 120.200 0.024 0.000 2.227 123 E HA 0.602 4.953 4.350 0.000 0.000 0.268 123 E C -1.216 175.397 176.600 0.021 0.000 0.907 123 E CA -0.874 55.539 56.400 0.021 0.000 0.786 123 E CB 3.267 32.978 29.700 0.020 0.000 1.191 123 E HN 0.235 nan 8.360 nan 0.000 0.411 124 V N 3.868 123.793 119.914 0.018 0.000 2.315 124 V HA 0.145 4.265 4.120 0.000 0.000 0.265 124 V C -1.547 174.556 176.094 0.016 0.000 1.019 124 V CA -0.966 61.344 62.300 0.018 0.000 0.824 124 V CB 0.775 32.608 31.823 0.016 0.000 1.072 124 V HN 0.677 nan 8.190 nan 0.000 0.448 125 P HA -0.010 nan 4.420 nan 0.000 0.221 125 P C 0.524 177.833 177.300 0.014 0.000 1.150 125 P CA 0.923 64.032 63.100 0.015 0.000 0.800 125 P CB 0.577 32.286 31.700 0.015 0.000 0.787 126 S N -1.276 114.433 115.700 0.016 0.000 2.579 126 S HA 0.224 4.694 4.470 0.000 0.000 0.272 126 S C 0.855 175.465 174.600 0.017 0.000 1.141 126 S CA -0.734 57.475 58.200 0.015 0.000 0.843 126 S CB 1.594 64.803 63.200 0.015 0.000 1.122 126 S HN 0.085 nan 8.310 nan 0.000 0.468 127 Q N 0.491 120.301 119.800 0.017 0.000 2.508 127 Q HA -0.042 4.298 4.340 0.000 0.000 0.214 127 Q C 0.886 176.902 176.000 0.026 0.000 0.979 127 Q CA 1.631 57.446 55.803 0.020 0.000 0.911 127 Q CB -0.897 27.853 28.738 0.020 0.000 0.969 127 Q HN 0.878 nan 8.270 nan 0.000 0.504 128 T N -3.187 111.382 114.554 0.026 0.000 3.145 128 T HA 0.349 4.699 4.350 0.000 0.000 0.281 128 T C -0.224 174.493 174.700 0.029 0.000 1.003 128 T CA -0.598 61.522 62.100 0.032 0.000 0.901 128 T CB 0.435 69.321 68.868 0.031 0.000 1.112 128 T HN 0.105 nan 8.240 nan 0.000 0.535 129 K N 1.264 121.679 120.400 0.026 0.000 2.443 129 K HA 0.717 5.037 4.320 0.000 0.000 0.252 129 K C -1.665 174.951 176.600 0.028 0.000 0.933 129 K CA -0.922 55.382 56.287 0.028 0.000 0.792 129 K CB 1.455 33.971 32.500 0.027 0.000 1.185 129 K HN 0.260 nan 8.250 nan 0.000 0.425 130 I N 5.491 126.081 120.570 0.033 0.000 2.465 130 I HA 0.435 4.605 4.170 0.000 0.000 0.291 130 I C -0.644 175.499 176.117 0.043 0.000 1.014 130 I CA -0.891 60.430 61.300 0.033 0.000 1.093 130 I CB 1.816 39.835 38.000 0.031 0.000 1.267 130 I HN 0.483 nan 8.210 nan 0.000 0.431 131 I N 6.250 126.844 120.570 0.039 0.000 2.436 131 I HA 0.409 4.579 4.170 0.000 0.000 0.289 131 I C -0.600 175.544 176.117 0.044 0.000 1.010 131 I CA -0.898 60.429 61.300 0.044 0.000 1.098 131 I CB 2.080 40.102 38.000 0.037 0.000 1.266 131 I HN 0.178 nan 8.210 nan 0.000 0.434 132 V N 7.144 127.090 119.914 0.053 0.000 2.427 132 V HA 0.526 4.646 4.120 0.000 0.000 0.286 132 V C -0.082 176.045 176.094 0.055 0.000 1.034 132 V CA -0.589 61.742 62.300 0.052 0.000 0.893 132 V CB 1.568 33.425 31.823 0.058 0.000 0.982 132 V HN 0.748 nan 8.190 nan 0.000 0.452 133 K N 2.892 123.323 120.400 0.052 0.000 2.508 133 K HA 0.934 5.254 4.320 0.000 0.000 0.260 133 K C -0.420 176.218 176.600 0.063 0.000 0.949 133 K CA -0.753 55.571 56.287 0.061 0.000 0.834 133 K CB 2.934 35.462 32.500 0.046 0.000 1.365 133 K HN 0.952 nan 8.250 nan 0.000 0.437 134 G N -0.616 108.237 108.800 0.087 0.000 2.342 134 G HA2 0.432 4.392 3.960 0.000 0.000 0.297 134 G HA3 0.432 4.392 3.960 0.000 0.000 0.297 134 G C -0.448 174.538 174.900 0.143 0.000 1.313 134 G CA -0.251 44.901 45.100 0.086 0.000 0.830 134 G HN 0.557 nan 8.290 nan 0.000 0.506 135 A N -1.120 121.778 122.820 0.130 0.000 2.021 135 A HA 0.311 4.631 4.320 0.000 0.000 0.216 135 A C 0.842 178.588 177.584 0.269 0.000 1.163 135 A CA 1.441 53.586 52.037 0.179 0.000 0.676 135 A CB -0.039 19.021 19.000 0.099 0.000 0.818 135 A HN 0.492 nan 8.150 nan 0.000 0.453 136 D N -0.166 120.326 120.400 0.153 0.000 2.396 136 D HA 0.229 4.869 4.640 0.000 0.000 0.225 136 D C 0.807 177.091 176.300 -0.026 0.000 1.121 136 D CA -0.188 53.850 54.000 0.064 0.000 0.853 136 D CB 1.339 42.157 40.800 0.029 0.000 1.043 136 D HN -0.039 nan 8.370 nan 0.000 0.500 137 K N 3.052 123.294 120.400 -0.263 0.000 2.103 137 K HA -0.232 4.088 4.320 0.000 0.000 0.207 137 K C 1.659 178.131 176.600 -0.212 0.000 1.048 137 K CA 1.574 57.583 56.287 -0.465 0.000 0.930 137 K CB -0.049 31.914 32.500 -0.895 0.000 0.716 137 K HN 0.357 nan 8.250 nan 0.000 0.444 138 Q N 0.397 120.107 119.800 -0.150 0.000 2.046 138 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 138 Q C 1.896 177.863 176.000 -0.055 0.000 0.975 138 Q CA 1.676 57.423 55.803 -0.093 0.000 0.836 138 Q CB -0.065 28.626 28.738 -0.078 0.000 0.896 138 Q HN 0.274 nan 8.270 nan 0.000 0.428 139 R N -0.706 119.772 120.500 -0.037 0.000 2.120 139 R HA -0.060 4.280 4.340 0.000 0.000 0.234 139 R C 2.206 178.506 176.300 0.001 0.000 1.123 139 R CA 1.214 57.306 56.100 -0.012 0.000 0.975 139 R CB -0.223 30.077 30.300 0.000 0.000 0.866 139 R HN 0.171 nan 8.270 nan 0.000 0.446 140 V N -0.006 119.907 119.914 -0.001 0.000 2.307 140 V HA -0.129 3.991 4.120 0.000 0.000 0.245 140 V C 2.402 178.502 176.094 0.010 0.000 1.045 140 V CA 2.097 64.408 62.300 0.019 0.000 1.024 140 V CB -0.818 31.028 31.823 0.038 0.000 0.651 140 V HN 0.500 nan 8.190 nan 0.000 0.449 141 G N -0.692 108.094 108.800 -0.023 0.000 2.418 141 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 141 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 141 G C 1.557 176.464 174.900 0.011 0.000 1.158 141 G CA 0.951 46.033 45.100 -0.029 0.000 0.771 141 G HN 0.539 nan 8.290 nan 0.000 0.545 142 E N -0.108 120.096 120.200 0.007 0.000 2.077 142 E HA -0.115 4.235 4.350 0.000 0.000 0.193 142 E C 2.434 179.057 176.600 0.038 0.000 0.989 142 E CA 0.979 57.392 56.400 0.021 0.000 0.800 142 E CB -0.178 29.525 29.700 0.005 0.000 0.746 142 E HN 0.333 nan 8.360 nan 0.000 0.452 143 L N 0.930 122.174 121.223 0.036 0.000 2.093 143 L HA -0.019 4.321 4.340 0.000 0.000 0.208 143 L C 2.292 179.200 176.870 0.064 0.000 1.085 143 L CA 2.089 56.954 54.840 0.041 0.000 0.755 143 L CB -0.666 41.413 42.059 0.034 0.000 0.904 143 L HN 0.132 nan 8.230 nan 0.000 0.435 144 A N -0.478 122.397 122.820 0.090 0.000 1.972 144 A HA -0.050 4.270 4.320 0.000 0.000 0.219 144 A C 2.414 180.120 177.584 0.202 0.000 1.169 144 A CA 1.574 53.701 52.037 0.150 0.000 0.635 144 A CB -1.012 18.103 19.000 0.191 0.000 0.810 144 A HN 0.566 nan 8.150 nan 0.000 0.446 145 A N 0.129 123.066 122.820 0.196 0.000 1.968 145 A HA -0.143 4.177 4.320 0.000 0.000 0.217 145 A C 1.840 179.468 177.584 0.073 0.000 1.169 145 A CA 1.513 53.662 52.037 0.186 0.000 0.638 145 A CB -0.681 18.421 19.000 0.169 0.000 0.812 145 A HN 0.705 nan 8.150 nan 0.000 0.446 146 N N -0.282 118.452 118.700 0.056 0.000 2.270 146 N HA -0.001 4.739 4.740 0.000 0.000 0.181 146 N C 1.554 177.075 175.510 0.018 0.000 1.016 146 N CA 1.130 54.198 53.050 0.030 0.000 0.870 146 N CB -0.201 38.302 38.487 0.026 0.000 0.979 146 N HN 0.480 nan 8.380 nan 0.000 0.431 147 I N 0.923 121.507 120.570 0.022 0.000 2.163 147 I HA -0.228 3.942 4.170 0.000 0.000 0.240 147 I C 2.606 178.709 176.117 -0.022 0.000 1.081 147 I CA 0.870 62.175 61.300 0.008 0.000 1.353 147 I CB -0.247 37.764 38.000 0.018 0.000 1.054 147 I HN 0.131 nan 8.210 nan 0.000 0.407 148 R N 1.649 122.113 120.500 -0.059 0.000 2.117 148 R HA -0.201 4.139 4.340 0.000 0.000 0.243 148 R C 2.217 178.464 176.300 -0.087 0.000 1.143 148 R CA 1.731 57.746 56.100 -0.141 0.000 0.968 148 R CB -0.276 29.813 30.300 -0.351 0.000 0.863 148 R HN 0.362 nan 8.270 nan 0.000 0.444 149 A N 0.301 123.094 122.820 -0.046 0.000 2.178 149 A HA -0.040 4.280 4.320 0.000 0.000 0.218 149 A C 2.137 179.727 177.584 0.010 0.000 1.157 149 A CA 1.115 53.142 52.037 -0.015 0.000 0.689 149 A CB -0.226 18.773 19.000 -0.000 0.000 0.787 149 A HN 0.243 nan 8.150 nan 0.000 0.465 150 V N -0.940 118.984 119.914 0.017 0.000 2.343 150 V HA -0.095 4.025 4.120 0.000 0.000 0.247 150 V C 1.536 177.702 176.094 0.120 0.000 1.051 150 V CA 2.041 64.379 62.300 0.064 0.000 1.036 150 V CB -0.521 31.338 31.823 0.060 0.000 0.654 150 V HN 0.683 nan 8.190 nan 0.000 0.451 151 R N -0.180 120.348 120.500 0.047 0.000 3.179 151 R HA 0.264 4.604 4.340 0.000 0.000 0.231 151 R C -3.075 173.220 176.300 -0.008 0.000 1.796 151 R CA -1.200 54.923 56.100 0.038 0.000 1.233 151 R CB 1.502 31.763 30.300 -0.065 0.000 1.545 151 R HN 0.178 nan 8.270 nan 0.000 0.552 152 P HA 0.155 nan 4.420 nan 0.000 0.271 152 P C -2.578 174.710 177.300 -0.020 0.000 1.233 152 P CA -1.253 61.823 63.100 -0.040 0.000 0.789 152 P CB 0.199 31.877 31.700 -0.036 0.000 0.951 153 P HA 0.049 nan 4.420 nan 0.000 0.263 153 P C -0.591 176.692 177.300 -0.029 0.000 1.195 153 P CA 0.269 63.355 63.100 -0.022 0.000 0.762 153 P CB -0.031 31.646 31.700 -0.038 0.000 0.799 154 E N 6.144 126.333 120.200 -0.018 0.000 2.249 154 E HA 0.216 4.566 4.350 0.000 0.000 0.280 154 E C -1.791 174.737 176.600 -0.120 0.000 1.016 154 E CA -2.301 54.070 56.400 -0.047 0.000 0.830 154 E CB -0.092 29.622 29.700 0.023 0.000 1.081 154 E HN 0.268 nan 8.360 nan 0.000 0.395 155 P HA -0.232 nan 4.420 nan 0.000 0.217 155 P C 0.302 177.368 177.300 -0.389 0.000 1.148 155 P CA 1.495 64.361 63.100 -0.390 0.000 0.828 155 P CB -0.012 31.344 31.700 -0.573 0.000 0.783 156 Y N -0.033 120.265 120.300 -0.004 0.000 2.365 156 Y HA 0.080 4.630 4.550 0.000 0.000 0.293 156 Y C 2.465 178.356 175.900 -0.015 0.000 1.119 156 Y CA 1.047 59.142 58.100 -0.008 0.000 1.203 156 Y CB -0.409 38.047 38.460 -0.007 0.000 1.026 156 Y HN -0.091 nan 8.280 nan 0.000 0.549 157 K N -1.263 119.188 120.400 0.085 0.000 2.517 157 K HA 0.332 4.652 4.320 0.000 0.000 0.210 157 K C 0.893 177.488 176.600 -0.009 0.000 1.166 157 K CA 0.567 56.873 56.287 0.033 0.000 1.030 157 K CB 0.920 33.436 32.500 0.027 0.000 0.974 157 K HN 0.132 nan 8.250 nan 0.000 0.585 158 G N 1.674 110.462 108.800 -0.020 0.000 2.153 158 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 158 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 158 G C -0.355 174.531 174.900 -0.024 0.000 0.994 158 G CA 0.511 45.595 45.100 -0.027 0.000 0.698 158 G HN 0.215 nan 8.290 nan 0.000 0.521 159 K N 0.136 120.521 120.400 -0.025 0.000 2.237 159 K HA 0.563 4.883 4.320 0.000 0.000 0.270 159 K C 0.919 177.570 176.600 0.084 0.000 1.015 159 K CA 0.652 56.922 56.287 -0.028 0.000 0.949 159 K CB 1.124 33.557 32.500 -0.112 0.000 0.976 159 K HN 1.227 nan 8.250 nan 0.000 0.472 160 G N 1.244 110.171 108.800 0.211 0.000 2.280 160 G HA2 -0.044 3.916 3.960 0.000 0.000 0.277 160 G HA3 -0.044 3.916 3.960 0.000 0.000 0.277 160 G C -1.283 173.674 174.900 0.094 0.000 1.288 160 G CA -1.048 44.154 45.100 0.169 0.000 1.075 160 G HN 0.466 nan 8.290 nan 0.000 0.480 161 I N 1.441 122.010 120.570 -0.001 0.000 2.377 161 I HA 0.670 4.840 4.170 0.000 0.000 0.293 161 I C 0.583 176.638 176.117 -0.103 0.000 0.987 161 I CA -0.812 60.463 61.300 -0.041 0.000 1.185 161 I CB 1.917 39.876 38.000 -0.069 0.000 1.341 161 I HN 0.830 nan 8.210 nan 0.000 0.455 162 R N 3.933 124.372 120.500 -0.101 0.000 2.808 162 R HA 0.530 4.870 4.340 0.000 0.000 0.272 162 R C -1.556 174.670 176.300 -0.122 0.000 0.995 162 R CA -0.895 55.112 56.100 -0.154 0.000 0.917 162 R CB 1.041 31.309 30.300 -0.053 0.000 1.217 162 R HN 0.245 nan 8.270 nan 0.000 0.471 163 Y N 1.067 121.374 120.300 0.013 0.000 2.426 163 Y HA -0.044 4.506 4.550 0.000 0.000 0.344 163 Y C 2.015 177.922 175.900 0.013 0.000 1.256 163 Y CA 0.160 58.268 58.100 0.013 0.000 1.451 163 Y CB 0.509 38.975 38.460 0.010 0.000 1.342 163 Y HN 0.873 nan 8.280 nan 0.000 0.600 164 E N 1.240 121.553 120.200 0.190 0.000 2.065 164 E HA -0.206 4.144 4.350 0.000 0.000 0.201 164 E C 1.452 178.103 176.600 0.085 0.000 1.016 164 E CA 1.515 57.977 56.400 0.103 0.000 0.818 164 E CB -0.399 29.349 29.700 0.079 0.000 0.749 164 E HN 0.933 nan 8.360 nan 0.000 0.453 165 G N 0.814 109.668 108.800 0.090 0.000 3.591 165 G HA2 0.003 3.963 3.960 0.000 0.000 0.282 165 G HA3 0.003 3.963 3.960 0.000 0.000 0.282 165 G C -0.334 174.611 174.900 0.075 0.000 1.238 165 G CA -0.426 44.712 45.100 0.064 0.000 0.993 165 G HN 0.208 nan 8.290 nan 0.000 0.542 166 E N 0.757 121.019 120.200 0.103 0.000 2.265 166 E HA 0.155 4.505 4.350 0.000 0.000 0.272 166 E C -0.083 176.549 176.600 0.053 0.000 1.067 166 E CA -0.468 55.992 56.400 0.100 0.000 0.900 166 E CB 0.469 30.237 29.700 0.114 0.000 1.017 166 E HN 0.152 nan 8.360 nan 0.000 0.431 167 L N 6.559 127.809 121.223 0.044 0.000 2.454 167 L HA 0.149 4.489 4.340 0.000 0.000 0.284 167 L C -0.666 176.213 176.870 0.015 0.000 1.139 167 L CA -0.197 54.658 54.840 0.025 0.000 0.911 167 L CB 0.625 42.697 42.059 0.022 0.000 1.262 167 L HN 0.387 nan 8.230 nan 0.000 0.453 168 V N 6.357 126.275 119.914 0.006 0.000 2.320 168 V HA 0.368 4.488 4.120 0.000 0.000 0.268 168 V C 0.116 176.202 176.094 -0.014 0.000 1.021 168 V CA -0.617 61.678 62.300 -0.008 0.000 0.813 168 V CB 1.151 32.964 31.823 -0.016 0.000 1.054 168 V HN 0.698 nan 8.190 nan 0.000 0.444 169 R N 4.697 125.190 120.500 -0.013 0.000 2.442 169 R HA 0.409 4.749 4.340 0.000 0.000 0.291 169 R C -0.013 176.274 176.300 -0.022 0.000 1.069 169 R CA -0.401 55.692 56.100 -0.012 0.000 1.022 169 R CB 0.605 30.901 30.300 -0.007 0.000 0.976 169 R HN 0.559 nan 8.270 nan 0.000 0.443 170 L N 0.000 121.213 121.223 -0.016 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 170 L CB 0.000 42.060 42.059 0.001 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502