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 1qqp_1_2 DATA FIRST_RESID 1 DATA SEQUENCE DKKTXXTTLL EDRILTTRNG HTTSTTQSSV GVTYGYATAE DFVSGPNTSG DATA SEQUENCE LETRVVQAER FFKTHLFDWV TSDSFGRCHL LELPTDHKGV YGSLTDSYAY DATA SEQUENCE MRNGWDVEVT AVGNQFNGGC LLVAMVPELC SIQKRELYQL TLFPHQFINP DATA SEQUENCE RTNMTAHITV PFVGVNRYDQ YKVHKPWTLV VMVVAPLTVN TEGAPQIKVY DATA SEQUENCE ANIAPTNVHV AGEFPSKE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 K N 0.877 121.277 120.400 0.000 0.000 3.510 2 K HA -0.209 4.111 4.320 0.000 0.000 0.275 2 K C 0.316 176.917 176.600 0.002 0.000 1.094 2 K CA 1.272 57.559 56.287 0.001 0.000 0.822 2 K CB -0.972 31.530 32.500 0.004 0.000 1.351 2 K HN 0.386 nan 8.250 nan 0.000 0.458 3 K N -2.506 117.894 120.400 0.000 0.000 3.164 3 K HA 0.253 4.573 4.320 0.000 0.000 0.214 3 K C 0.231 176.831 176.600 -0.000 0.000 1.957 3 K CA 0.589 56.876 56.287 0.001 0.000 1.446 3 K CB 0.876 33.377 32.500 0.002 0.000 2.272 3 K HN 0.137 nan 8.250 nan 0.000 0.592 8 T N 2.596 117.150 114.554 -0.001 0.000 2.814 8 T HA 0.658 5.008 4.350 0.000 0.000 0.284 8 T C -0.533 174.164 174.700 -0.006 0.000 0.998 8 T CA -0.427 61.671 62.100 -0.002 0.000 0.935 8 T CB 0.065 68.937 68.868 0.007 0.000 1.167 8 T HN 0.391 nan 8.240 nan 0.000 0.545 9 L N 2.435 123.655 121.223 -0.006 0.000 2.660 9 L HA 0.282 4.623 4.340 0.000 0.000 0.272 9 L C 0.302 177.172 176.870 -0.001 0.000 1.194 9 L CA 0.624 55.461 54.840 -0.004 0.000 0.945 9 L CB -1.352 40.706 42.059 -0.002 0.000 1.212 9 L HN 0.459 nan 8.230 nan 0.000 0.490 10 L N 0.052 121.275 121.223 -0.000 0.000 2.572 10 L HA 0.633 4.973 4.340 0.000 0.000 0.236 10 L C 0.735 177.607 176.870 0.003 0.000 1.190 10 L CA -0.668 54.173 54.840 0.001 0.000 1.206 10 L CB 0.652 42.712 42.059 0.001 0.000 1.619 10 L HN 0.411 nan 8.230 nan 0.000 0.446 11 E N 0.655 120.856 120.200 0.003 0.000 3.534 11 E HA -0.348 4.002 4.350 0.000 0.000 0.444 11 E C 0.440 177.043 176.600 0.005 0.000 1.628 11 E CA 2.366 58.768 56.400 0.004 0.000 1.458 11 E CB -1.123 28.579 29.700 0.003 0.000 1.419 11 E HN 0.896 nan 8.360 nan 0.000 0.418 12 D N 0.179 120.582 120.400 0.005 0.000 2.352 12 D HA 0.082 4.722 4.640 0.000 0.000 0.236 12 D C 0.589 176.893 176.300 0.007 0.000 1.148 12 D CA 0.151 54.155 54.000 0.006 0.000 0.844 12 D CB -0.051 40.752 40.800 0.006 0.000 0.933 12 D HN 0.161 nan 8.370 nan 0.000 0.507 13 R N -0.218 120.286 120.500 0.007 0.000 2.393 13 R HA 0.257 4.597 4.340 0.000 0.000 0.244 13 R C 0.321 176.627 176.300 0.010 0.000 0.920 13 R CA -0.124 55.981 56.100 0.008 0.000 1.076 13 R CB 1.157 31.460 30.300 0.006 0.000 1.119 13 R HN 0.167 nan 8.270 nan 0.000 0.524 14 I N 2.222 122.799 120.570 0.010 0.000 2.304 14 I HA 0.206 4.376 4.170 0.000 0.000 0.291 14 I C -0.703 175.424 176.117 0.017 0.000 1.018 14 I CA -0.841 60.467 61.300 0.012 0.000 1.260 14 I CB 1.309 39.316 38.000 0.011 0.000 1.390 14 I HN -0.142 nan 8.210 nan 0.000 0.475 15 L N 6.583 127.820 121.223 0.024 0.000 2.385 15 L HA 0.570 4.910 4.340 0.000 0.000 0.273 15 L C -0.587 176.312 176.870 0.049 0.000 0.990 15 L CA 0.168 55.028 54.840 0.034 0.000 0.821 15 L CB 2.227 44.307 42.059 0.035 0.000 1.279 15 L HN 0.403 nan 8.230 nan 0.000 0.412 16 T N 3.034 117.620 114.554 0.055 0.000 2.792 16 T HA 0.595 4.945 4.350 0.000 0.000 0.280 16 T C -0.526 174.238 174.700 0.106 0.000 0.990 16 T CA -0.326 61.817 62.100 0.072 0.000 0.960 16 T CB 1.198 70.100 68.868 0.057 0.000 0.939 16 T HN 0.673 nan 8.240 nan 0.000 0.439 17 T N 3.732 118.385 114.554 0.165 0.000 2.797 17 T HA 0.537 4.887 4.350 0.000 0.000 0.279 17 T C -0.217 174.632 174.700 0.248 0.000 0.991 17 T CA -0.727 61.512 62.100 0.232 0.000 0.979 17 T CB 1.216 70.331 68.868 0.411 0.000 0.943 17 T HN 0.406 nan 8.240 nan 0.000 0.444 18 R N 2.712 123.304 120.500 0.153 0.000 2.480 18 R HA 0.462 4.802 4.340 0.000 0.000 0.306 18 R C -1.259 175.040 176.300 -0.002 0.000 0.958 18 R CA -0.620 55.548 56.100 0.114 0.000 0.861 18 R CB 0.680 31.029 30.300 0.082 0.000 1.171 18 R HN 0.647 nan 8.270 nan 0.000 0.445 19 N N 2.657 121.306 118.700 -0.084 0.000 2.540 19 N HA 0.345 5.085 4.740 0.000 0.000 0.275 19 N C -0.317 175.118 175.510 -0.125 0.000 1.053 19 N CA 0.315 53.229 53.050 -0.226 0.000 0.876 19 N CB 2.014 40.143 38.487 -0.597 0.000 1.284 19 N HN 0.946 nan 8.380 nan 0.000 0.518 20 G N 1.168 109.903 108.800 -0.109 0.000 2.550 20 G HA2 -0.325 3.635 3.960 0.000 0.000 0.277 20 G HA3 -0.325 3.635 3.960 0.000 0.000 0.277 20 G C -0.208 174.656 174.900 -0.060 0.000 1.190 20 G CA -0.202 44.797 45.100 -0.167 0.000 0.971 20 G HN 0.694 nan 8.290 nan 0.000 0.559 21 H N 1.923 121.018 119.070 0.043 0.000 2.660 21 H HA 0.413 4.969 4.556 0.000 0.000 0.310 21 H C 1.163 176.539 175.328 0.080 0.000 1.080 21 H CA 1.116 57.196 56.048 0.054 0.000 1.145 21 H CB -0.855 28.936 29.762 0.050 0.000 1.432 21 H HN 0.805 nan 8.280 nan 0.000 0.542 22 T N -1.475 113.195 114.554 0.193 0.000 2.886 22 T HA 0.558 4.908 4.350 0.000 0.000 0.292 22 T C 0.193 175.057 174.700 0.272 0.000 1.012 22 T CA -0.935 61.305 62.100 0.233 0.000 0.982 22 T CB 2.850 71.903 68.868 0.309 0.000 1.018 22 T HN 0.201 nan 8.240 nan 0.000 0.451 23 T N -1.138 113.553 114.554 0.229 0.000 2.906 23 T HA 0.791 5.141 4.350 0.000 0.000 0.295 23 T C -0.691 174.079 174.700 0.116 0.000 1.075 23 T CA -0.883 61.345 62.100 0.214 0.000 1.005 23 T CB 1.905 70.849 68.868 0.126 0.000 1.136 23 T HN 0.872 nan 8.240 nan 0.000 0.498 24 S N 0.386 116.141 115.700 0.092 0.000 2.619 24 S HA 0.654 5.124 4.470 0.000 0.000 0.280 24 S C -1.103 173.493 174.600 -0.007 0.000 1.150 24 S CA -0.514 57.639 58.200 -0.079 0.000 0.978 24 S CB 1.400 64.386 63.200 -0.356 0.000 1.041 24 S HN 0.926 nan 8.310 nan 0.000 0.485 25 T N 3.150 117.688 114.554 -0.027 0.000 2.829 25 T HA 0.647 4.997 4.350 0.000 0.000 0.280 25 T C -0.635 174.055 174.700 -0.016 0.000 0.999 25 T CA -0.489 61.610 62.100 -0.001 0.000 0.983 25 T CB 1.692 70.561 68.868 0.002 0.000 0.968 25 T HN 0.574 nan 8.240 nan 0.000 0.446 26 T N 1.742 116.297 114.554 0.002 0.000 2.893 26 T HA 0.321 4.671 4.350 0.000 0.000 0.293 26 T C 0.171 174.874 174.700 0.005 0.000 1.027 26 T CA -0.594 61.504 62.100 -0.004 0.000 0.988 26 T CB 1.580 70.447 68.868 -0.000 0.000 1.043 26 T HN 0.566 nan 8.240 nan 0.000 0.461 27 Q N 1.762 121.562 119.800 0.001 0.000 2.280 27 Q HA 0.183 4.523 4.340 0.000 0.000 0.201 27 Q C 0.546 176.548 176.000 0.005 0.000 0.890 27 Q CA -0.090 55.715 55.803 0.003 0.000 0.947 27 Q CB 0.626 29.364 28.738 0.001 0.000 1.081 27 Q HN 0.658 nan 8.270 nan 0.000 0.502 28 S N -1.171 114.533 115.700 0.007 0.000 2.617 28 S HA 0.228 4.698 4.470 0.000 0.000 0.237 28 S C -0.169 174.440 174.600 0.015 0.000 1.142 28 S CA -0.622 57.583 58.200 0.009 0.000 1.167 28 S CB 0.942 64.146 63.200 0.007 0.000 1.068 28 S HN 0.056 nan 8.310 nan 0.000 0.470 29 S N 0.244 115.955 115.700 0.017 0.000 2.572 29 S HA 0.406 4.876 4.470 0.000 0.000 0.279 29 S C 0.504 175.115 174.600 0.019 0.000 1.341 29 S CA -0.279 57.935 58.200 0.023 0.000 1.043 29 S CB 1.127 64.340 63.200 0.023 0.000 0.887 29 S HN 0.505 nan 8.310 nan 0.000 0.516 30 V N 3.996 123.923 119.914 0.021 0.000 3.159 30 V HA 0.480 4.600 4.120 0.000 0.000 0.333 30 V C 0.760 176.858 176.094 0.007 0.000 1.424 30 V CA 0.925 63.237 62.300 0.021 0.000 1.125 30 V CB -0.587 31.258 31.823 0.037 0.000 1.075 30 V HN 1.330 nan 8.190 nan 0.000 0.482 31 G N 0.205 109.001 108.800 -0.006 0.000 2.610 31 G HA2 -0.068 3.892 3.960 0.000 0.000 0.304 31 G HA3 -0.068 3.892 3.960 0.000 0.000 0.304 31 G C -0.846 174.002 174.900 -0.087 0.000 1.309 31 G CA -0.330 44.750 45.100 -0.033 0.000 0.906 31 G HN 0.430 nan 8.290 nan 0.000 0.521 32 V N 0.282 120.108 119.914 -0.148 0.000 2.540 32 V HA 0.674 4.794 4.120 0.000 0.000 0.302 32 V C 0.481 176.396 176.094 -0.298 0.000 1.035 32 V CA -0.267 61.841 62.300 -0.321 0.000 0.873 32 V CB 1.893 33.372 31.823 -0.572 0.000 0.992 32 V HN 1.006 nan 8.190 nan 0.000 0.428 33 T N 4.718 119.091 114.554 -0.302 0.000 2.743 33 T HA 0.477 4.827 4.350 0.000 0.000 0.293 33 T C -0.735 173.732 174.700 -0.389 0.000 0.945 33 T CA 0.101 62.051 62.100 -0.250 0.000 1.030 33 T CB 0.041 68.777 68.868 -0.221 0.000 0.912 33 T HN 0.407 nan 8.240 nan 0.000 0.483 34 Y N 1.653 121.903 120.300 -0.083 0.000 2.350 34 Y HA 0.500 5.050 4.550 0.000 0.000 0.340 34 Y C 1.043 176.897 175.900 -0.077 0.000 1.006 34 Y CA -0.619 57.443 58.100 -0.063 0.000 1.166 34 Y CB 1.131 39.568 38.460 -0.038 0.000 1.168 34 Y HN 0.752 nan 8.280 nan 0.000 0.502 35 G N 2.318 111.107 108.800 -0.019 0.000 2.322 35 G HA2 0.361 4.321 3.960 0.000 0.000 0.309 35 G HA3 0.361 4.321 3.960 0.000 0.000 0.309 35 G C -0.851 174.063 174.900 0.024 0.000 1.121 35 G CA -0.249 44.760 45.100 -0.151 0.000 0.886 35 G HN 0.799 nan 8.290 nan 0.000 0.447 36 Y N -0.986 119.425 120.300 0.184 0.000 4.138 36 Y HA -0.285 4.265 4.550 0.000 0.000 0.347 36 Y C 1.126 177.104 175.900 0.130 0.000 1.116 36 Y CA 1.353 59.552 58.100 0.166 0.000 2.132 36 Y CB -1.749 36.842 38.460 0.218 0.000 0.967 36 Y HN 1.552 nan 8.280 nan 0.000 0.470 37 A N -1.125 121.859 122.820 0.273 0.000 2.567 37 A HA 0.665 4.985 4.320 0.000 0.000 0.291 37 A C 0.603 178.267 177.584 0.135 0.000 1.048 37 A CA -0.082 52.057 52.037 0.170 0.000 0.661 37 A CB 0.274 19.370 19.000 0.159 0.000 1.288 37 A HN 0.501 nan 8.150 nan 0.000 0.424 38 T N -1.806 112.770 114.554 0.037 0.000 3.092 38 T HA 0.636 4.986 4.350 0.000 0.000 0.258 38 T C 0.412 175.094 174.700 -0.031 0.000 1.031 38 T CA 0.889 62.955 62.100 -0.057 0.000 0.925 38 T CB -0.032 68.699 68.868 -0.229 0.000 1.036 38 T HN 2.209 nan 8.240 nan 0.000 0.544 39 A N 0.526 123.351 122.820 0.009 0.000 2.612 39 A HA 0.638 4.958 4.320 0.000 0.000 0.293 39 A C -0.956 176.631 177.584 0.006 0.000 1.075 39 A CA -0.936 51.096 52.037 -0.007 0.000 0.680 39 A CB 1.150 20.119 19.000 -0.052 0.000 1.279 39 A HN 0.126 nan 8.150 nan 0.000 0.411 40 E N 1.250 121.445 120.200 -0.009 0.000 2.392 40 E HA 0.210 4.561 4.350 0.000 0.000 0.259 40 E C -0.360 176.178 176.600 -0.103 0.000 1.108 40 E CA -0.103 56.294 56.400 -0.006 0.000 0.916 40 E CB 0.776 30.466 29.700 -0.016 0.000 0.989 40 E HN 0.757 nan 8.360 nan 0.000 0.432 41 D N 0.245 120.594 120.400 -0.085 0.000 2.440 41 D HA 0.056 4.696 4.640 0.000 0.000 0.269 41 D C -0.008 176.117 176.300 -0.291 0.000 1.249 41 D CA -0.438 53.421 54.000 -0.234 0.000 1.055 41 D CB -0.049 40.742 40.800 -0.016 0.000 1.104 41 D HN 0.144 nan 8.370 nan 0.000 0.561 42 F N -0.881 119.071 119.950 0.003 0.000 2.578 42 F HA 0.111 4.638 4.527 0.000 0.000 0.376 42 F C 1.585 177.352 175.800 -0.055 0.000 1.085 42 F CA -0.429 57.557 58.000 -0.023 0.000 1.260 42 F CB 0.433 39.427 39.000 -0.010 0.000 1.095 42 F HN 0.002 nan 8.300 nan 0.000 0.573 43 V N 1.494 121.432 119.914 0.040 0.000 3.590 43 V HA 0.039 4.159 4.120 0.000 0.000 0.265 43 V C 0.360 176.478 176.094 0.041 0.000 1.239 43 V CA 0.768 62.992 62.300 -0.127 0.000 1.117 43 V CB 0.114 31.665 31.823 -0.453 0.000 0.818 43 V HN 0.715 nan 8.190 nan 0.000 0.451 44 S N 0.632 116.380 115.700 0.081 0.000 2.622 44 S HA 0.688 5.158 4.470 0.000 0.000 0.283 44 S C 0.253 174.871 174.600 0.030 0.000 1.197 44 S CA -0.254 57.975 58.200 0.048 0.000 1.146 44 S CB 1.243 64.459 63.200 0.028 0.000 1.007 44 S HN 0.483 nan 8.310 nan 0.000 0.478 45 G N 2.470 111.278 108.800 0.012 0.000 3.016 45 G HA2 0.615 4.576 3.960 0.000 0.000 0.270 45 G HA3 0.615 4.576 3.960 0.000 0.000 0.270 45 G C -1.983 172.873 174.900 -0.073 0.000 1.352 45 G CA -1.490 43.594 45.100 -0.027 0.000 1.060 45 G HN 0.336 nan 8.290 nan 0.000 0.538 46 P HA -0.081 nan 4.420 nan 0.000 0.223 46 P C 1.108 178.335 177.300 -0.122 0.000 1.151 46 P CA 0.774 63.819 63.100 -0.092 0.000 0.787 46 P CB 0.079 31.733 31.700 -0.077 0.000 0.788 47 N N 0.551 119.168 118.700 -0.139 0.000 2.512 47 N HA -0.076 4.664 4.740 0.000 0.000 0.183 47 N C 0.979 176.300 175.510 -0.314 0.000 1.073 47 N CA 1.590 54.518 53.050 -0.203 0.000 0.911 47 N CB -1.137 37.240 38.487 -0.183 0.000 0.964 47 N HN 0.214 nan 8.380 nan 0.000 0.447 48 T N -4.733 109.627 114.554 -0.323 0.000 3.040 48 T HA 0.230 4.580 4.350 0.000 0.000 0.266 48 T C 0.320 174.883 174.700 -0.228 0.000 1.005 48 T CA -0.135 61.738 62.100 -0.379 0.000 0.906 48 T CB -0.268 68.240 68.868 -0.598 0.000 1.082 48 T HN 0.050 nan 8.240 nan 0.000 0.531 49 S N 1.062 116.662 115.700 -0.167 0.000 3.521 49 S HA -0.122 4.348 4.470 0.000 0.000 0.362 49 S C 1.584 176.128 174.600 -0.092 0.000 1.044 49 S CA 0.925 59.058 58.200 -0.112 0.000 1.091 49 S CB -1.999 61.143 63.200 -0.096 0.000 0.908 49 S HN 1.878 nan 8.310 nan 0.000 0.473 50 G N -0.954 107.788 108.800 -0.097 0.000 2.168 50 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 50 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 50 G C 0.290 175.153 174.900 -0.062 0.000 0.997 50 G CA 0.394 45.454 45.100 -0.067 0.000 0.708 50 G HN 0.604 nan 8.290 nan 0.000 0.520 51 L N 0.855 122.024 121.223 -0.090 0.000 2.607 51 L HA 0.277 4.617 4.340 0.000 0.000 0.228 51 L C 1.495 178.322 176.870 -0.071 0.000 1.123 51 L CA 0.529 55.329 54.840 -0.067 0.000 0.890 51 L CB -0.354 41.666 42.059 -0.066 0.000 1.103 51 L HN 0.662 nan 8.230 nan 0.000 0.468 52 E N 0.842 120.983 120.200 -0.099 0.000 2.373 52 E HA 0.322 4.672 4.350 0.000 0.000 0.263 52 E C -0.290 176.315 176.600 0.009 0.000 1.073 52 E CA -0.093 56.267 56.400 -0.066 0.000 0.894 52 E CB 1.177 30.837 29.700 -0.066 0.000 1.008 52 E HN 0.139 nan 8.360 nan 0.000 0.420 53 T N -0.663 113.888 114.554 -0.006 0.000 2.883 53 T HA 0.551 4.901 4.350 0.000 0.000 0.301 53 T C -0.350 174.273 174.700 -0.128 0.000 1.158 53 T CA -1.137 60.944 62.100 -0.032 0.000 1.007 53 T CB 1.792 70.612 68.868 -0.080 0.000 1.186 53 T HN 0.569 nan 8.240 nan 0.000 0.499 54 R N 0.473 120.840 120.500 -0.222 0.000 2.404 54 R HA 0.644 4.984 4.340 0.000 0.000 0.291 54 R C -0.711 175.413 176.300 -0.293 0.000 1.025 54 R CA -0.723 55.080 56.100 -0.497 0.000 0.991 54 R CB 1.150 31.163 30.300 -0.478 0.000 1.053 54 R HN 0.670 nan 8.270 nan 0.000 0.479 55 V N 6.580 126.325 119.914 -0.281 0.000 2.276 55 V HA 0.203 4.323 4.120 0.000 0.000 0.268 55 V C 0.367 176.382 176.094 -0.131 0.000 1.032 55 V CA -0.449 61.750 62.300 -0.169 0.000 0.810 55 V CB 1.292 33.029 31.823 -0.144 0.000 1.060 55 V HN 0.824 nan 8.190 nan 0.000 0.446 56 V N 5.032 124.874 119.914 -0.120 0.000 2.568 56 V HA -0.185 3.935 4.120 0.000 0.000 0.253 56 V C 2.357 178.399 176.094 -0.086 0.000 1.072 56 V CA 2.535 64.772 62.300 -0.105 0.000 1.084 56 V CB -0.329 31.438 31.823 -0.093 0.000 0.676 56 V HN 0.959 nan 8.190 nan 0.000 0.469 57 Q N -0.217 119.546 119.800 -0.061 0.000 2.364 57 Q HA -0.010 4.330 4.340 0.000 0.000 0.209 57 Q C 2.009 178.006 176.000 -0.005 0.000 0.977 57 Q CA 1.380 57.161 55.803 -0.037 0.000 0.885 57 Q CB -0.410 28.326 28.738 -0.002 0.000 0.941 57 Q HN 0.674 nan 8.270 nan 0.000 0.464 58 A N 0.270 123.091 122.820 0.001 0.000 2.195 58 A HA 0.019 4.339 4.320 0.000 0.000 0.210 58 A C 0.275 177.878 177.584 0.031 0.000 1.165 58 A CA -0.030 52.041 52.037 0.057 0.000 0.806 58 A CB 0.194 19.262 19.000 0.113 0.000 0.847 58 A HN 0.199 nan 8.150 nan 0.000 0.482 59 E N 1.591 121.771 120.200 -0.034 0.000 1.892 59 E HA 0.261 4.611 4.350 0.000 0.000 0.271 59 E C -0.152 176.390 176.600 -0.096 0.000 1.146 59 E CA -0.207 56.145 56.400 -0.080 0.000 1.096 59 E CB -0.080 29.556 29.700 -0.107 0.000 1.155 59 E HN 0.626 nan 8.360 nan 0.000 0.458 60 R N 0.720 121.194 120.500 -0.044 0.000 2.716 60 R HA 0.332 4.673 4.340 0.000 0.000 0.271 60 R C -1.125 175.218 176.300 0.073 0.000 1.028 60 R CA -0.916 55.161 56.100 -0.037 0.000 0.883 60 R CB 0.618 30.949 30.300 0.052 0.000 1.250 60 R HN 0.002 nan 8.270 nan 0.000 0.465 61 F N 1.793 121.807 119.950 0.106 0.000 2.471 61 F HA 0.321 4.848 4.527 0.000 0.000 0.353 61 F C 0.316 176.217 175.800 0.169 0.000 1.113 61 F CA 0.001 58.045 58.000 0.072 0.000 1.262 61 F CB 0.680 39.673 39.000 -0.011 0.000 1.146 61 F HN 0.427 nan 8.300 nan 0.000 0.578 62 F N 0.405 120.520 119.950 0.274 0.000 2.611 62 F HA 0.813 5.340 4.527 0.000 0.000 0.324 62 F C -1.499 174.348 175.800 0.079 0.000 1.061 62 F CA -1.430 56.640 58.000 0.117 0.000 0.954 62 F CB 1.478 40.494 39.000 0.027 0.000 1.301 62 F HN 0.226 nan 8.300 nan 0.000 0.482 63 K N 0.625 121.088 120.400 0.104 0.000 2.435 63 K HA 0.807 5.127 4.320 0.000 0.000 0.251 63 K C -1.524 175.136 176.600 0.100 0.000 0.954 63 K CA -1.011 55.271 56.287 -0.007 0.000 0.820 63 K CB 2.650 35.150 32.500 -0.001 0.000 1.292 63 K HN 0.876 nan 8.250 nan 0.000 0.436 64 T N -0.641 113.964 114.554 0.084 0.000 2.889 64 T HA 0.153 4.503 4.350 0.000 0.000 0.315 64 T C -1.405 173.398 174.700 0.171 0.000 1.291 64 T CA -0.884 61.301 62.100 0.142 0.000 1.028 64 T CB 1.119 70.044 68.868 0.095 0.000 1.235 64 T HN 0.685 nan 8.240 nan 0.000 0.491 65 H N 1.009 120.096 119.070 0.028 0.000 2.582 65 H HA 0.586 5.142 4.556 0.000 0.000 0.345 65 H C -0.048 175.119 175.328 -0.268 0.000 1.104 65 H CA -0.705 55.173 56.048 -0.285 0.000 1.390 65 H CB 0.510 30.108 29.762 -0.275 0.000 1.461 65 H HN 0.346 nan 8.280 nan 0.000 0.551 66 L N 4.009 124.673 121.223 -0.932 0.000 2.416 66 L HA 0.317 4.657 4.340 0.000 0.000 0.188 66 L C -0.103 176.098 176.870 -1.115 0.000 1.145 66 L CA 1.076 55.425 54.840 -0.817 0.000 0.826 66 L CB -0.676 41.112 42.059 -0.452 0.000 1.064 66 L HN 0.754 nan 8.230 nan 0.000 0.490 67 F N -3.280 115.942 119.950 -1.214 0.000 2.817 67 F HA 0.535 5.062 4.527 0.000 0.000 0.317 67 F C -1.693 173.895 175.800 -0.353 0.000 1.168 67 F CA -1.624 55.949 58.000 -0.711 0.000 0.911 67 F CB 0.498 39.218 39.000 -0.467 0.000 1.337 67 F HN -0.232 nan 8.300 nan 0.000 0.464 68 D N 1.528 121.840 120.400 -0.146 0.000 2.349 68 D HA 0.129 4.769 4.640 0.000 0.000 0.232 68 D C -1.534 174.777 176.300 0.017 0.000 1.071 68 D CA 0.266 54.191 54.000 -0.124 0.000 0.832 68 D CB 1.266 42.096 40.800 0.050 0.000 1.086 68 D HN 0.629 nan 8.370 nan 0.000 0.504 69 W N 5.261 126.343 121.300 -0.363 0.000 2.388 69 W HA 0.350 5.010 4.660 0.000 0.000 0.308 69 W C -0.694 175.824 176.519 -0.001 0.000 1.263 69 W CA -1.006 56.292 57.345 -0.078 0.000 1.286 69 W CB 0.086 29.448 29.460 -0.163 0.000 1.294 69 W HN 0.117 nan 8.180 nan 0.000 0.493 70 V N 3.449 123.483 119.914 0.199 0.000 3.046 70 V HA 0.537 4.657 4.120 0.000 0.000 0.316 70 V C 1.140 177.209 176.094 -0.041 0.000 1.104 70 V CA -0.150 62.150 62.300 -0.000 0.000 1.006 70 V CB 1.245 33.103 31.823 0.059 0.000 1.058 70 V HN 0.582 nan 8.190 nan 0.000 0.440 71 T N -1.252 113.249 114.554 -0.089 0.000 2.929 71 T HA -0.161 4.189 4.350 0.000 0.000 0.271 71 T C 1.603 176.318 174.700 0.025 0.000 1.085 71 T CA 1.834 63.896 62.100 -0.064 0.000 1.125 71 T CB -0.696 68.134 68.868 -0.063 0.000 0.874 71 T HN 1.309 nan 8.240 nan 0.000 0.494 72 S N 0.442 116.171 115.700 0.049 0.000 2.562 72 S HA 0.068 4.538 4.470 0.000 0.000 0.221 72 S C 0.275 174.937 174.600 0.104 0.000 0.975 72 S CA -0.392 57.848 58.200 0.067 0.000 0.918 72 S CB -0.351 62.881 63.200 0.053 0.000 0.772 72 S HN 0.405 nan 8.310 nan 0.000 0.531 73 D N 3.233 123.730 120.400 0.163 0.000 2.389 73 D HA 0.347 4.987 4.640 0.000 0.000 0.247 73 D C 0.427 176.838 176.300 0.185 0.000 1.128 73 D CA 0.327 54.442 54.000 0.192 0.000 0.884 73 D CB 1.566 42.567 40.800 0.335 0.000 1.194 73 D HN 0.512 nan 8.370 nan 0.000 0.441 74 S N 1.278 117.052 115.700 0.124 0.000 2.766 74 S HA 0.494 4.964 4.470 0.000 0.000 0.307 74 S C -0.009 174.666 174.600 0.126 0.000 1.121 74 S CA -1.004 57.283 58.200 0.144 0.000 0.980 74 S CB 0.951 64.226 63.200 0.125 0.000 1.159 74 S HN 0.341 nan 8.310 nan 0.000 0.546 75 F N 1.690 121.667 119.950 0.045 0.000 2.635 75 F HA 0.371 4.898 4.527 0.000 0.000 0.379 75 F C 1.445 177.226 175.800 -0.031 0.000 1.094 75 F CA 1.427 59.426 58.000 -0.001 0.000 1.300 75 F CB -0.591 38.397 39.000 -0.019 0.000 1.035 75 F HN 1.210 nan 8.300 nan 0.000 0.581 76 G N 4.247 112.375 108.800 -1.120 0.000 2.213 76 G HA2 -0.276 3.684 3.960 0.000 0.000 0.236 76 G HA3 -0.276 3.684 3.960 0.000 0.000 0.236 76 G C 0.565 175.188 174.900 -0.461 0.000 0.991 76 G CA 0.006 44.516 45.100 -0.982 0.000 0.629 76 G HN 0.878 nan 8.290 nan 0.000 0.517 77 R N 0.847 121.159 120.500 -0.313 0.000 2.449 77 R HA 0.451 4.791 4.340 0.000 0.000 0.296 77 R C -0.421 175.680 176.300 -0.333 0.000 1.047 77 R CA 0.648 56.601 56.100 -0.246 0.000 1.018 77 R CB -0.274 29.940 30.300 -0.143 0.000 0.962 77 R HN 0.312 nan 8.270 nan 0.000 0.428 78 C N 2.772 121.866 119.300 -0.344 0.000 2.779 78 C HA 0.481 4.941 4.460 0.000 0.000 0.314 78 C C -0.654 174.083 174.990 -0.421 0.000 1.231 78 C CA -0.671 58.122 59.018 -0.375 0.000 1.652 78 C CB 1.593 29.162 27.740 -0.285 0.000 2.198 78 C HN 0.924 nan 8.230 nan 0.000 0.483 79 H N 0.813 119.574 119.070 -0.514 0.000 2.689 79 H HA 0.760 5.316 4.556 0.000 0.000 0.346 79 H C -1.552 173.618 175.328 -0.262 0.000 1.037 79 H CA -0.352 55.434 56.048 -0.435 0.000 1.234 79 H CB 0.702 30.133 29.762 -0.552 0.000 1.572 79 H HN 0.442 nan 8.280 nan 0.000 0.524 80 L N 5.015 125.832 121.223 -0.677 0.000 2.329 80 L HA 0.412 4.753 4.340 0.000 0.000 0.279 80 L C -1.252 175.380 176.870 -0.397 0.000 1.014 80 L CA -0.721 53.877 54.840 -0.404 0.000 0.814 80 L CB 1.658 43.536 42.059 -0.302 0.000 1.257 80 L HN 0.612 nan 8.230 nan 0.000 0.424 81 L N 3.115 124.215 121.223 -0.205 0.000 2.415 81 L HA 0.476 4.816 4.340 0.000 0.000 0.268 81 L C -0.328 176.461 176.870 -0.134 0.000 0.984 81 L CA -0.106 54.654 54.840 -0.133 0.000 0.853 81 L CB 1.233 43.259 42.059 -0.055 0.000 1.215 81 L HN 0.584 nan 8.230 nan 0.000 0.419 82 E N 4.076 124.208 120.200 -0.113 0.000 2.383 82 E HA 0.362 4.712 4.350 0.000 0.000 0.264 82 E C -1.125 175.406 176.600 -0.115 0.000 1.050 82 E CA -0.429 55.912 56.400 -0.098 0.000 0.896 82 E CB 1.138 30.796 29.700 -0.071 0.000 0.982 82 E HN 0.303 nan 8.360 nan 0.000 0.424 83 L N 3.914 125.060 121.223 -0.129 0.000 2.386 83 L HA 0.407 4.747 4.340 0.000 0.000 0.271 83 L C -2.326 174.552 176.870 0.013 0.000 0.993 83 L CA -2.635 52.074 54.840 -0.219 0.000 0.819 83 L CB 1.481 43.119 42.059 -0.701 0.000 1.294 83 L HN 0.381 nan 8.230 nan 0.000 0.414 84 P HA 0.163 nan 4.420 nan 0.000 0.272 84 P C -0.435 176.895 177.300 0.050 0.000 1.230 84 P CA -0.095 63.076 63.100 0.117 0.000 0.788 84 P CB 1.281 33.134 31.700 0.255 0.000 0.949 85 T N -0.203 114.394 114.554 0.072 0.000 2.870 85 T HA 0.206 4.556 4.350 0.000 0.000 0.277 85 T C -0.501 174.260 174.700 0.102 0.000 1.000 85 T CA -0.738 61.406 62.100 0.072 0.000 0.982 85 T CB 0.310 69.226 68.868 0.080 0.000 1.249 85 T HN 0.260 nan 8.240 nan 0.000 0.589 86 D N 2.180 122.633 120.400 0.087 0.000 2.493 86 D HA 0.104 4.744 4.640 0.000 0.000 0.240 86 D C -0.330 176.017 176.300 0.078 0.000 1.142 86 D CA 0.769 54.821 54.000 0.086 0.000 0.872 86 D CB 0.166 41.005 40.800 0.066 0.000 1.173 86 D HN 0.432 nan 8.370 nan 0.000 0.467 87 H N 1.817 120.870 119.070 -0.029 0.000 2.877 87 H HA 0.156 4.712 4.556 0.000 0.000 0.347 87 H C -0.371 174.946 175.328 -0.018 0.000 1.042 87 H CA -0.463 55.523 56.048 -0.103 0.000 1.276 87 H CB 1.042 30.724 29.762 -0.133 0.000 1.681 87 H HN 0.278 nan 8.280 nan 0.000 0.521 88 K N 2.843 123.234 120.400 -0.014 0.000 2.397 88 K HA 0.229 4.549 4.320 0.000 0.000 0.202 88 K C 0.866 177.536 176.600 0.116 0.000 1.022 88 K CA -0.033 56.292 56.287 0.063 0.000 1.141 88 K CB 1.257 33.764 32.500 0.011 0.000 0.857 88 K HN 0.560 nan 8.250 nan 0.000 0.514 89 G N 0.056 109.021 108.800 0.275 0.000 3.008 89 G HA2 0.069 4.029 3.960 0.000 0.000 0.181 89 G HA3 0.069 4.029 3.960 0.000 0.000 0.181 89 G C 0.671 175.756 174.900 0.308 0.000 1.309 89 G CA -0.443 44.832 45.100 0.292 0.000 1.009 89 G HN -0.054 nan 8.290 nan 0.000 0.584 90 V N -0.451 119.615 119.914 0.254 0.000 2.295 90 V HA -0.147 3.973 4.120 0.000 0.000 0.246 90 V C 2.151 178.269 176.094 0.040 0.000 1.049 90 V CA 2.553 64.932 62.300 0.131 0.000 1.024 90 V CB -0.863 31.028 31.823 0.113 0.000 0.648 90 V HN 0.610 nan 8.190 nan 0.000 0.447 91 Y N 1.657 121.809 120.300 -0.247 0.000 2.165 91 Y HA -0.103 4.447 4.550 0.000 0.000 0.286 91 Y C 2.300 178.009 175.900 -0.318 0.000 1.155 91 Y CA 2.296 60.139 58.100 -0.428 0.000 1.164 91 Y CB -0.857 37.114 38.460 -0.816 0.000 0.978 91 Y HN 0.290 nan 8.280 nan 0.000 0.513 92 G N -0.891 107.771 108.800 -0.229 0.000 2.422 92 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 92 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 92 G C 1.808 176.695 174.900 -0.022 0.000 1.146 92 G CA 1.231 46.318 45.100 -0.021 0.000 0.769 92 G HN 0.543 nan 8.290 nan 0.000 0.547 93 S N 0.167 115.877 115.700 0.017 0.000 2.423 93 S HA 0.007 4.477 4.470 0.000 0.000 0.231 93 S C 2.238 176.857 174.600 0.032 0.000 1.014 93 S CA 0.856 59.076 58.200 0.034 0.000 0.965 93 S CB -0.221 63.012 63.200 0.056 0.000 0.785 93 S HN 0.056 nan 8.310 nan 0.000 0.495 94 L N 2.895 124.109 121.223 -0.015 0.000 2.083 94 L HA -0.036 4.304 4.340 0.000 0.000 0.209 94 L C 3.025 179.943 176.870 0.080 0.000 1.083 94 L CA 2.207 57.083 54.840 0.060 0.000 0.752 94 L CB -1.835 40.158 42.059 -0.111 0.000 0.899 94 L HN 0.732 nan 8.230 nan 0.000 0.433 95 T N -4.797 109.737 114.554 -0.033 0.000 3.007 95 T HA -0.119 4.231 4.350 0.000 0.000 0.270 95 T C 1.344 176.139 174.700 0.157 0.000 1.107 95 T CA 1.178 63.314 62.100 0.060 0.000 1.118 95 T CB -0.221 68.673 68.868 0.042 0.000 0.889 95 T HN 0.233 nan 8.240 nan 0.000 0.506 96 D N 0.378 120.854 120.400 0.125 0.000 2.360 96 D HA 0.227 4.867 4.640 0.000 0.000 0.210 96 D C 1.545 177.973 176.300 0.213 0.000 1.047 96 D CA 0.220 54.299 54.000 0.132 0.000 0.854 96 D CB 0.490 41.317 40.800 0.045 0.000 0.936 96 D HN 0.423 nan 8.370 nan 0.000 0.514 97 S N -0.787 115.009 115.700 0.160 0.000 2.506 97 S HA 0.135 4.605 4.470 0.000 0.000 0.219 97 S C -0.051 174.249 174.600 -0.500 0.000 1.031 97 S CA -0.163 57.992 58.200 -0.076 0.000 0.911 97 S CB 0.921 63.993 63.200 -0.215 0.000 0.812 97 S HN 0.138 nan 8.310 nan 0.000 0.497 98 Y N -0.435 119.790 120.300 -0.125 0.000 2.477 98 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 98 Y C 0.826 176.254 175.900 -0.787 0.000 0.981 98 Y CA -0.909 56.914 58.100 -0.461 0.000 1.033 98 Y CB 1.305 39.633 38.460 -0.219 0.000 1.245 98 Y HN -0.024 nan 8.280 nan 0.000 0.455 99 A N 1.697 123.888 122.820 -1.049 0.000 1.970 99 A HA 0.049 4.369 4.320 0.000 0.000 0.216 99 A C -0.488 176.587 177.584 -0.849 0.000 1.170 99 A CA 1.297 52.675 52.037 -1.100 0.000 0.645 99 A CB -0.258 18.016 19.000 -1.211 0.000 0.816 99 A HN 0.629 nan 8.150 nan 0.000 0.447 100 Y N -1.571 118.657 120.300 -0.120 0.000 2.462 100 Y HA 0.755 5.305 4.550 0.000 0.000 0.346 100 Y C -0.038 175.872 175.900 0.018 0.000 0.976 100 Y CA -0.773 57.303 58.100 -0.040 0.000 1.044 100 Y CB 1.593 40.028 38.460 -0.041 0.000 1.230 100 Y HN 0.069 nan 8.280 nan 0.000 0.455 101 M N 3.039 122.678 119.600 0.065 0.000 2.644 101 M HA 0.651 5.131 4.480 0.000 0.000 0.273 101 M C -1.422 174.623 176.300 -0.425 0.000 1.253 101 M CA -0.886 54.364 55.300 -0.083 0.000 0.852 101 M CB 4.046 36.581 32.600 -0.109 0.000 1.708 101 M HN 0.765 nan 8.290 nan 0.000 0.471 102 R N 1.165 121.381 120.500 -0.474 0.000 2.643 102 R HA 0.782 5.122 4.340 0.000 0.000 0.269 102 R C -1.999 174.136 176.300 -0.274 0.000 1.037 102 R CA -0.919 54.716 56.100 -0.774 0.000 0.894 102 R CB 1.845 31.092 30.300 -1.755 0.000 1.238 102 R HN 0.881 nan 8.270 nan 0.000 0.459 103 N N 0.448 119.119 118.700 -0.048 0.000 3.043 103 N HA 0.263 5.003 4.740 0.000 0.000 0.243 103 N C -1.200 174.241 175.510 -0.114 0.000 1.347 103 N CA -0.714 52.279 53.050 -0.094 0.000 0.896 103 N CB 1.685 40.057 38.487 -0.191 0.000 1.501 103 N HN 0.715 nan 8.380 nan 0.000 0.504 104 G N -0.683 107.984 108.800 -0.221 0.000 2.583 104 G HA2 0.688 4.648 3.960 0.000 0.000 0.280 104 G HA3 0.688 4.648 3.960 0.000 0.000 0.280 104 G C -1.617 172.888 174.900 -0.657 0.000 1.376 104 G CA -0.826 44.134 45.100 -0.234 0.000 1.043 104 G HN 0.525 nan 8.290 nan 0.000 0.538 105 W N -1.333 119.894 121.300 -0.122 0.000 3.129 105 W HA 0.458 5.118 4.660 0.000 0.000 0.333 105 W C -1.411 174.999 176.519 -0.181 0.000 1.141 105 W CA -0.578 56.659 57.345 -0.181 0.000 1.224 105 W CB 2.361 31.647 29.460 -0.289 0.000 1.393 105 W HN 0.411 nan 8.180 nan 0.000 0.499 106 D N 2.154 122.618 120.400 0.106 0.000 2.414 106 D HA 0.516 5.156 4.640 0.000 0.000 0.232 106 D C -1.429 174.881 176.300 0.017 0.000 1.070 106 D CA -0.278 53.748 54.000 0.044 0.000 0.839 106 D CB 1.396 42.191 40.800 -0.009 0.000 1.079 106 D HN 0.087 nan 8.370 nan 0.000 0.521 107 V N 3.936 123.807 119.914 -0.071 0.000 2.448 107 V HA 0.442 4.563 4.120 0.000 0.000 0.295 107 V C -0.073 175.829 176.094 -0.320 0.000 1.025 107 V CA -0.863 61.337 62.300 -0.167 0.000 0.859 107 V CB 1.682 33.392 31.823 -0.188 0.000 0.988 107 V HN 0.518 nan 8.190 nan 0.000 0.431 108 E N 3.467 123.479 120.200 -0.313 0.000 2.199 108 E HA 0.670 5.020 4.350 0.000 0.000 0.265 108 E C -1.805 174.659 176.600 -0.228 0.000 0.882 108 E CA -0.450 55.735 56.400 -0.359 0.000 0.759 108 E CB 2.178 31.618 29.700 -0.433 0.000 1.148 108 E HN 0.475 nan 8.360 nan 0.000 0.412 109 V N 3.749 123.565 119.914 -0.164 0.000 2.495 109 V HA 0.461 4.581 4.120 0.000 0.000 0.298 109 V C -0.058 175.987 176.094 -0.083 0.000 1.031 109 V CA -0.532 61.696 62.300 -0.120 0.000 0.871 109 V CB 1.816 33.574 31.823 -0.107 0.000 0.988 109 V HN 0.865 nan 8.190 nan 0.000 0.432 110 T N 1.359 115.881 114.554 -0.053 0.000 2.887 110 T HA 0.855 5.205 4.350 0.000 0.000 0.288 110 T C -0.448 174.256 174.700 0.006 0.000 1.021 110 T CA -0.600 61.488 62.100 -0.021 0.000 1.000 110 T CB 2.094 70.949 68.868 -0.022 0.000 1.034 110 T HN 1.087 nan 8.240 nan 0.000 0.467 111 A N 2.289 125.127 122.820 0.029 0.000 2.984 111 A HA 0.599 4.919 4.320 0.000 0.000 0.320 111 A C -0.429 177.210 177.584 0.093 0.000 1.142 111 A CA -0.682 51.394 52.037 0.064 0.000 0.772 111 A CB 0.502 19.558 19.000 0.093 0.000 1.195 111 A HN 0.825 nan 8.150 nan 0.000 0.459 112 V N 2.691 122.650 119.914 0.075 0.000 2.372 112 V HA 0.538 4.658 4.120 0.000 0.000 0.261 112 V C 1.057 177.181 176.094 0.051 0.000 1.055 112 V CA 1.034 63.367 62.300 0.055 0.000 0.930 112 V CB 0.405 32.248 31.823 0.033 0.000 1.031 112 V HN 0.930 nan 8.190 nan 0.000 0.479 113 G N 4.865 113.692 108.800 0.046 0.000 3.407 113 G HA2 0.469 4.429 3.960 0.000 0.000 0.187 113 G HA3 0.469 4.429 3.960 0.000 0.000 0.187 113 G C -0.394 174.526 174.900 0.032 0.000 1.262 113 G CA -0.242 44.871 45.100 0.022 0.000 0.808 113 G HN 0.684 nan 8.290 nan 0.000 0.687 114 N N -1.773 116.951 118.700 0.040 0.000 3.102 114 N HA 0.196 4.936 4.740 0.000 0.000 0.299 114 N C 0.329 175.853 175.510 0.023 0.000 1.482 114 N CA -0.482 52.607 53.050 0.065 0.000 0.785 114 N CB 1.327 39.897 38.487 0.138 0.000 1.680 114 N HN 0.385 nan 8.380 nan 0.000 0.594 115 Q N -0.048 119.726 119.800 -0.044 0.000 2.444 115 Q HA 0.035 4.375 4.340 0.000 0.000 0.206 115 Q C -0.037 175.691 176.000 -0.455 0.000 0.948 115 Q CA 0.905 56.562 55.803 -0.244 0.000 0.946 115 Q CB -0.433 28.109 28.738 -0.325 0.000 1.027 115 Q HN 0.665 nan 8.270 nan 0.000 0.513 116 F N 0.846 120.786 119.950 -0.016 0.000 2.695 116 F HA 0.280 4.807 4.527 0.000 0.000 0.303 116 F C 0.366 176.144 175.800 -0.037 0.000 1.091 116 F CA -0.608 57.379 58.000 -0.023 0.000 1.300 116 F CB 0.277 39.262 39.000 -0.024 0.000 1.071 116 F HN 0.027 nan 8.300 nan 0.000 0.578 117 N N -0.429 118.298 118.700 0.045 0.000 2.493 117 N HA 0.537 5.278 4.740 0.000 0.000 0.275 117 N C 0.280 175.771 175.510 -0.031 0.000 1.186 117 N CA 0.038 53.074 53.050 -0.023 0.000 0.978 117 N CB 0.898 39.338 38.487 -0.079 0.000 1.184 117 N HN 0.161 nan 8.380 nan 0.000 0.487 118 G N -1.536 107.237 108.800 -0.045 0.000 2.818 118 G HA2 0.775 4.735 3.960 0.000 0.000 0.286 118 G HA3 0.775 4.735 3.960 0.000 0.000 0.286 118 G C -0.554 174.366 174.900 0.033 0.000 1.364 118 G CA -0.301 44.800 45.100 0.002 0.000 0.938 118 G HN 0.786 nan 8.290 nan 0.000 0.490 119 G N -2.332 106.545 108.800 0.129 0.000 2.434 119 G HA2 0.426 4.386 3.960 0.000 0.000 0.671 119 G HA3 0.426 4.386 3.960 0.000 0.000 0.671 119 G C -0.721 174.426 174.900 0.411 0.000 1.280 119 G CA 0.195 45.470 45.100 0.292 0.000 0.975 119 G HN 2.158 nan 8.290 nan 0.000 0.510 120 C N -0.240 119.355 119.300 0.490 0.000 3.113 120 C HA 0.712 5.172 4.460 0.000 0.000 0.376 120 C C -0.670 174.353 174.990 0.055 0.000 1.077 120 C CA -0.669 58.515 59.018 0.276 0.000 1.253 120 C CB 0.369 28.220 27.740 0.185 0.000 1.637 120 C HN 0.932 nan 8.230 nan 0.000 0.535 121 L N 4.470 125.648 121.223 -0.076 0.000 2.334 121 L HA 0.709 5.049 4.340 0.000 0.000 0.273 121 L C -0.651 176.208 176.870 -0.017 0.000 1.013 121 L CA -0.778 53.926 54.840 -0.226 0.000 0.816 121 L CB 1.691 43.498 42.059 -0.420 0.000 1.278 121 L HN 0.558 nan 8.230 nan 0.000 0.431 122 L N 3.615 124.775 121.223 -0.105 0.000 2.305 122 L HA 0.608 4.948 4.340 0.000 0.000 0.284 122 L C -0.683 176.057 176.870 -0.217 0.000 1.013 122 L CA -0.362 54.321 54.840 -0.262 0.000 0.819 122 L CB 1.760 43.632 42.059 -0.311 0.000 1.227 122 L HN 0.348 nan 8.230 nan 0.000 0.417 123 V N 5.173 124.965 119.914 -0.203 0.000 2.417 123 V HA 0.997 5.117 4.120 0.000 0.000 0.291 123 V C -0.475 175.556 176.094 -0.104 0.000 1.024 123 V CA 0.374 62.593 62.300 -0.135 0.000 0.861 123 V CB 1.020 32.779 31.823 -0.107 0.000 0.985 123 V HN 1.170 nan 8.190 nan 0.000 0.436 124 A N 7.467 130.239 122.820 -0.081 0.000 2.498 124 A HA 0.921 5.241 4.320 0.000 0.000 0.298 124 A C -0.865 176.695 177.584 -0.041 0.000 1.075 124 A CA -0.911 51.114 52.037 -0.019 0.000 0.714 124 A CB 2.168 21.187 19.000 0.032 0.000 1.299 124 A HN 0.807 nan 8.150 nan 0.000 0.407 125 M N 2.167 121.768 119.600 0.001 0.000 2.167 125 M HA 0.443 4.923 4.480 0.000 0.000 0.333 125 M C -1.082 175.376 176.300 0.264 0.000 1.030 125 M CA -0.463 54.854 55.300 0.029 0.000 0.963 125 M CB 0.918 33.388 32.600 -0.217 0.000 1.589 125 M HN 0.382 nan 8.290 nan 0.000 0.431 126 V N 6.524 126.546 119.914 0.180 0.000 2.487 126 V HA 0.499 4.619 4.120 0.000 0.000 0.298 126 V C -2.197 173.844 176.094 -0.089 0.000 1.028 126 V CA -1.511 60.676 62.300 -0.188 0.000 0.860 126 V CB 2.067 33.494 31.823 -0.661 0.000 0.991 126 V HN 0.611 nan 8.190 nan 0.000 0.427 127 P HA 0.235 nan 4.420 nan 0.000 0.278 127 P C -0.276 176.856 177.300 -0.279 0.000 1.238 127 P CA 0.139 62.940 63.100 -0.498 0.000 0.794 127 P CB 0.644 31.952 31.700 -0.653 0.000 0.955 128 E N -0.530 119.529 120.200 -0.235 0.000 2.252 128 E HA -0.224 4.126 4.350 0.000 0.000 0.218 128 E C -0.560 175.977 176.600 -0.105 0.000 1.253 128 E CA 0.623 56.955 56.400 -0.114 0.000 0.705 128 E CB -1.830 27.835 29.700 -0.058 0.000 1.172 128 E HN 0.374 nan 8.360 nan 0.000 0.369 129 L N -0.074 121.073 121.223 -0.128 0.000 2.318 129 L HA 0.327 4.667 4.340 0.000 0.000 0.277 129 L C 0.824 177.633 176.870 -0.101 0.000 1.008 129 L CA -0.361 54.403 54.840 -0.127 0.000 0.846 129 L CB 1.492 43.440 42.059 -0.186 0.000 1.220 129 L HN 0.323 nan 8.230 nan 0.000 0.423 130 C N 2.642 121.897 119.300 -0.075 0.000 2.524 130 C HA 0.506 4.966 4.460 0.000 0.000 0.284 130 C C 1.071 176.016 174.990 -0.076 0.000 1.346 130 C CA 0.719 59.697 59.018 -0.066 0.000 1.739 130 C CB -0.369 27.347 27.740 -0.040 0.000 2.119 130 C HN 0.905 nan 8.230 nan 0.000 0.501 131 S N -0.420 115.240 115.700 -0.067 0.000 2.607 131 S HA 0.711 5.181 4.470 0.000 0.000 0.273 131 S C -1.162 173.405 174.600 -0.055 0.000 1.148 131 S CA -0.543 57.617 58.200 -0.067 0.000 0.833 131 S CB 1.397 64.567 63.200 -0.050 0.000 1.130 131 S HN 0.563 nan 8.310 nan 0.000 0.470 132 I N 0.705 121.242 120.570 -0.054 0.000 2.802 132 I HA 0.411 4.581 4.170 0.000 0.000 0.298 132 I C -1.049 175.057 176.117 -0.019 0.000 1.176 132 I CA -0.703 60.579 61.300 -0.030 0.000 1.025 132 I CB 2.185 40.161 38.000 -0.040 0.000 1.243 132 I HN 0.878 nan 8.210 nan 0.000 0.424 133 Q N 4.161 123.967 119.800 0.010 0.000 2.317 133 Q HA 0.170 4.510 4.340 0.000 0.000 0.229 133 Q C 0.380 176.402 176.000 0.037 0.000 0.984 133 Q CA -0.577 55.237 55.803 0.018 0.000 0.911 133 Q CB 1.399 30.155 28.738 0.030 0.000 1.217 133 Q HN 0.481 nan 8.270 nan 0.000 0.501 134 K N 1.454 121.881 120.400 0.044 0.000 2.032 134 K HA -0.173 4.147 4.320 0.000 0.000 0.209 134 K C 1.672 178.397 176.600 0.209 0.000 1.048 134 K CA 1.773 58.110 56.287 0.083 0.000 0.927 134 K CB 0.075 32.626 32.500 0.086 0.000 0.712 134 K HN 0.449 nan 8.250 nan 0.000 0.441 135 R N 0.573 121.177 120.500 0.173 0.000 2.120 135 R HA -0.085 4.255 4.340 0.000 0.000 0.234 135 R C 2.132 178.578 176.300 0.244 0.000 1.123 135 R CA 1.617 57.830 56.100 0.188 0.000 0.975 135 R CB -0.242 30.085 30.300 0.045 0.000 0.866 135 R HN 0.502 nan 8.270 nan 0.000 0.446 136 E N 0.701 121.003 120.200 0.170 0.000 2.268 136 E HA -0.105 4.245 4.350 0.000 0.000 0.195 136 E C 1.963 178.677 176.600 0.190 0.000 0.995 136 E CA 0.537 57.033 56.400 0.159 0.000 0.836 136 E CB -0.066 29.703 29.700 0.117 0.000 0.763 136 E HN 0.295 nan 8.360 nan 0.000 0.491 137 L N -0.072 121.261 121.223 0.183 0.000 2.191 137 L HA -0.187 4.153 4.340 0.000 0.000 0.212 137 L C 1.781 178.742 176.870 0.152 0.000 1.103 137 L CA 1.053 55.953 54.840 0.100 0.000 0.769 137 L CB -0.429 41.598 42.059 -0.053 0.000 0.908 137 L HN 0.217 nan 8.230 nan 0.000 0.438 138 Y N -0.100 120.297 120.300 0.162 0.000 2.574 138 Y HA -0.159 4.391 4.550 0.000 0.000 0.294 138 Y C 1.863 177.811 175.900 0.080 0.000 1.142 138 Y CA 0.703 58.892 58.100 0.149 0.000 1.314 138 Y CB -0.013 38.515 38.460 0.113 0.000 0.991 138 Y HN 0.293 nan 8.280 nan 0.000 0.555 139 Q N -0.668 119.250 119.800 0.197 0.000 2.135 139 Q HA 0.141 4.481 4.340 0.000 0.000 0.231 139 Q C 1.510 177.543 176.000 0.056 0.000 0.817 139 Q CA -0.130 55.730 55.803 0.095 0.000 1.073 139 Q CB 0.441 29.221 28.738 0.071 0.000 1.176 139 Q HN 0.476 nan 8.270 nan 0.000 0.478 140 L N 0.965 122.240 121.223 0.088 0.000 2.265 140 L HA -0.114 4.226 4.340 0.000 0.000 0.215 140 L C 1.885 178.776 176.870 0.035 0.000 1.117 140 L CA 1.686 56.620 54.840 0.157 0.000 0.782 140 L CB -0.254 41.841 42.059 0.059 0.000 0.914 140 L HN 0.416 nan 8.230 nan 0.000 0.441 141 T N -3.515 110.940 114.554 -0.166 0.000 3.113 141 T HA -0.088 4.262 4.350 0.000 0.000 0.263 141 T C 1.731 176.350 174.700 -0.135 0.000 1.143 141 T CA 0.322 62.172 62.100 -0.417 0.000 1.090 141 T CB -0.288 68.337 68.868 -0.406 0.000 0.922 141 T HN 0.285 nan 8.240 nan 0.000 0.521 142 L N -0.838 120.272 121.223 -0.187 0.000 2.376 142 L HA 0.246 4.586 4.340 0.000 0.000 0.219 142 L C 0.443 177.129 176.870 -0.308 0.000 1.133 142 L CA 0.495 55.163 54.840 -0.286 0.000 0.816 142 L CB -0.324 41.421 42.059 -0.523 0.000 0.933 142 L HN 0.269 nan 8.230 nan 0.000 0.449 143 F N -0.570 119.454 119.950 0.124 0.000 2.403 143 F HA 0.348 4.875 4.527 0.000 0.000 0.326 143 F C -1.858 174.005 175.800 0.106 0.000 1.081 143 F CA -2.852 55.227 58.000 0.131 0.000 1.041 143 F CB -0.035 39.039 39.000 0.124 0.000 1.234 143 F HN -0.385 nan 8.300 nan 0.000 0.503 144 P HA 0.002 nan 4.420 nan 0.000 0.260 144 P C -1.013 176.311 177.300 0.040 0.000 1.185 144 P CA 0.791 63.861 63.100 -0.050 0.000 0.763 144 P CB 0.063 31.642 31.700 -0.202 0.000 0.776 145 H N 1.686 120.702 119.070 -0.091 0.000 2.960 145 H HA 0.649 5.205 4.556 0.000 0.000 0.323 145 H C -1.524 173.711 175.328 -0.156 0.000 1.326 145 H CA -0.953 55.008 56.048 -0.146 0.000 1.124 145 H CB 1.531 31.170 29.762 -0.204 0.000 1.853 145 H HN 0.339 nan 8.280 nan 0.000 0.536 146 Q N 0.393 120.115 119.800 -0.131 0.000 2.472 146 Q HA 0.409 4.749 4.340 0.000 0.000 0.281 146 Q C -1.856 174.076 176.000 -0.113 0.000 0.997 146 Q CA -0.643 55.104 55.803 -0.094 0.000 0.828 146 Q CB 2.964 31.666 28.738 -0.059 0.000 1.443 146 Q HN 0.419 nan 8.270 nan 0.000 0.390 147 F N 1.375 121.371 119.950 0.078 0.000 2.440 147 F HA 0.582 5.109 4.527 0.000 0.000 0.328 147 F C 0.140 175.951 175.800 0.019 0.000 1.070 147 F CA -0.593 57.436 58.000 0.049 0.000 1.011 147 F CB 1.084 40.118 39.000 0.057 0.000 1.226 147 F HN 0.304 nan 8.300 nan 0.000 0.491 148 I N 2.064 122.760 120.570 0.210 0.000 2.382 148 I HA 0.247 4.417 4.170 0.000 0.000 0.286 148 I C -0.852 175.364 176.117 0.166 0.000 1.002 148 I CA -0.323 61.056 61.300 0.132 0.000 1.135 148 I CB 1.375 39.411 38.000 0.059 0.000 1.288 148 I HN 0.589 nan 8.210 nan 0.000 0.448 149 N N 7.691 126.479 118.700 0.146 0.000 2.531 149 N HA 0.322 5.062 4.740 0.000 0.000 0.268 149 N C -2.198 173.372 175.510 0.101 0.000 1.023 149 N CA -1.724 51.404 53.050 0.130 0.000 0.896 149 N CB 2.136 40.663 38.487 0.066 0.000 1.233 149 N HN 0.165 nan 8.380 nan 0.000 0.512 150 P HA -0.259 nan 4.420 nan 0.000 0.218 150 P C 1.008 178.308 177.300 -0.000 0.000 1.152 150 P CA 1.550 64.691 63.100 0.069 0.000 0.857 150 P CB 0.071 31.809 31.700 0.064 0.000 0.787 151 R N -1.785 118.704 120.500 -0.019 0.000 2.237 151 R HA 0.005 4.345 4.340 0.000 0.000 0.219 151 R C 1.090 177.361 176.300 -0.048 0.000 1.080 151 R CA 1.651 57.712 56.100 -0.067 0.000 0.995 151 R CB -1.225 29.037 30.300 -0.063 0.000 0.875 151 R HN 0.143 nan 8.270 nan 0.000 0.462 152 T N -0.411 114.135 114.554 -0.013 0.000 3.098 152 T HA 0.076 4.426 4.350 0.000 0.000 0.246 152 T C 0.099 174.804 174.700 0.009 0.000 0.983 152 T CA 0.518 62.615 62.100 -0.005 0.000 1.094 152 T CB 0.112 68.984 68.868 0.006 0.000 1.035 152 T HN 0.604 nan 8.240 nan 0.000 0.456 153 N N -0.724 117.992 118.700 0.028 0.000 2.825 153 N HA 0.465 5.205 4.740 0.000 0.000 0.253 153 N C -0.328 175.210 175.510 0.046 0.000 1.426 153 N CA -0.786 52.283 53.050 0.033 0.000 0.851 153 N CB 1.374 39.885 38.487 0.040 0.000 1.470 153 N HN -0.133 nan 8.380 nan 0.000 0.517 154 M N -0.383 119.238 119.600 0.036 0.000 2.300 154 M HA 0.212 4.692 4.480 0.000 0.000 0.313 154 M C -0.612 175.702 176.300 0.023 0.000 0.988 154 M CA 0.121 55.445 55.300 0.039 0.000 1.012 154 M CB 1.087 33.703 32.600 0.027 0.000 1.586 154 M HN 0.561 nan 8.290 nan 0.000 0.562 155 T N 1.175 115.740 114.554 0.018 0.000 2.861 155 T HA 0.739 5.089 4.350 0.000 0.000 0.287 155 T C -0.852 173.856 174.700 0.013 0.000 1.003 155 T CA -0.621 61.480 62.100 0.001 0.000 0.977 155 T CB 2.366 71.233 68.868 -0.003 0.000 0.996 155 T HN 0.192 nan 8.240 nan 0.000 0.448 156 A N 2.326 125.141 122.820 -0.008 0.000 2.350 156 A HA 0.764 5.085 4.320 0.000 0.000 0.324 156 A C -1.127 176.461 177.584 0.006 0.000 1.118 156 A CA -0.579 51.458 52.037 -0.000 0.000 0.783 156 A CB 0.988 19.970 19.000 -0.030 0.000 1.236 156 A HN 0.833 nan 8.150 nan 0.000 0.457 157 H N 1.792 120.809 119.070 -0.090 0.000 2.840 157 H HA 0.627 5.183 4.556 0.000 0.000 0.340 157 H C -1.788 173.438 175.328 -0.170 0.000 1.004 157 H CA -0.650 55.333 56.048 -0.109 0.000 1.288 157 H CB 0.910 30.620 29.762 -0.087 0.000 1.607 157 H HN 0.565 nan 8.280 nan 0.000 0.522 158 I N 3.705 124.335 120.570 0.101 0.000 2.582 158 I HA 0.266 4.436 4.170 0.000 0.000 0.292 158 I C -0.298 175.767 176.117 -0.087 0.000 1.066 158 I CA -0.529 60.722 61.300 -0.082 0.000 1.053 158 I CB 2.492 40.404 38.000 -0.146 0.000 1.241 158 I HN 0.434 nan 8.210 nan 0.000 0.421 159 T N 5.282 119.697 114.554 -0.230 0.000 2.841 159 T HA 0.616 4.966 4.350 0.000 0.000 0.285 159 T C -0.547 174.067 174.700 -0.144 0.000 0.991 159 T CA -0.588 61.407 62.100 -0.174 0.000 0.966 159 T CB 1.733 70.451 68.868 -0.250 0.000 0.962 159 T HN 0.439 nan 8.240 nan 0.000 0.438 160 V N 1.743 121.574 119.914 -0.140 0.000 2.962 160 V HA 0.905 5.025 4.120 0.000 0.000 0.313 160 V C -2.855 173.261 176.094 0.038 0.000 1.099 160 V CA -2.832 59.398 62.300 -0.116 0.000 0.971 160 V CB 2.221 33.690 31.823 -0.589 0.000 1.028 160 V HN 0.590 nan 8.190 nan 0.000 0.430 161 P HA 0.364 nan 4.420 nan 0.000 0.281 161 P C -0.676 176.913 177.300 0.482 0.000 1.281 161 P CA -0.625 62.643 63.100 0.281 0.000 0.811 161 P CB 1.139 33.003 31.700 0.273 0.000 1.154 162 F N 1.454 121.557 119.950 0.255 0.000 2.518 162 F HA 0.301 4.828 4.527 0.000 0.000 0.359 162 F C -0.139 175.846 175.800 0.308 0.000 1.118 162 F CA 0.397 58.589 58.000 0.320 0.000 1.287 162 F CB 0.470 39.537 39.000 0.112 0.000 1.132 162 F HN 0.183 nan 8.300 nan 0.000 0.587 163 V N 2.401 121.957 119.914 -0.595 0.000 3.078 163 V HA 1.071 5.191 4.120 0.000 0.000 0.311 163 V C -0.408 175.185 176.094 -0.834 0.000 1.138 163 V CA -0.218 61.771 62.300 -0.518 0.000 1.007 163 V CB 1.094 32.701 31.823 -0.360 0.000 1.045 163 V HN 1.387 nan 8.190 nan 0.000 0.432 164 G N 0.079 108.633 108.800 -0.410 0.000 2.347 164 G HA2 0.492 4.452 3.960 0.000 0.000 0.303 164 G HA3 0.492 4.452 3.960 0.000 0.000 0.303 164 G C -0.040 174.805 174.900 -0.091 0.000 1.481 164 G CA 0.338 45.288 45.100 -0.251 0.000 0.914 164 G HN 1.980 nan 8.290 nan 0.000 0.638 165 V N -1.923 117.943 119.914 -0.081 0.000 2.759 165 V HA 0.152 4.272 4.120 0.000 0.000 0.256 165 V C 0.760 176.861 176.094 0.011 0.000 1.080 165 V CA 1.595 63.869 62.300 -0.043 0.000 1.101 165 V CB -0.949 30.834 31.823 -0.065 0.000 0.698 165 V HN 0.499 nan 8.190 nan 0.000 0.477 166 N N -0.041 118.692 118.700 0.054 0.000 2.370 166 N HA 0.464 5.204 4.740 0.000 0.000 0.303 166 N C 0.594 176.258 175.510 0.257 0.000 1.103 166 N CA -0.627 52.495 53.050 0.119 0.000 0.848 166 N CB 1.734 40.286 38.487 0.108 0.000 1.235 166 N HN 0.072 nan 8.380 nan 0.000 0.496 167 R N 1.065 121.696 120.500 0.218 0.000 2.148 167 R HA 0.014 4.354 4.340 0.000 0.000 0.227 167 R C -0.369 175.983 176.300 0.087 0.000 1.103 167 R CA 1.359 57.605 56.100 0.244 0.000 0.983 167 R CB 0.174 30.598 30.300 0.206 0.000 0.874 167 R HN 0.581 nan 8.270 nan 0.000 0.451 168 Y N -0.828 119.445 120.300 -0.045 0.000 2.570 168 Y HA 0.303 4.853 4.550 0.000 0.000 0.345 168 Y C -0.341 175.581 175.900 0.036 0.000 1.014 168 Y CA -1.253 56.751 58.100 -0.160 0.000 1.063 168 Y CB 1.957 40.325 38.460 -0.152 0.000 1.272 168 Y HN -0.077 nan 8.280 nan 0.000 0.477 169 D N 0.311 120.758 120.400 0.078 0.000 2.450 169 D HA 0.318 4.958 4.640 0.000 0.000 0.238 169 D C -1.436 174.865 176.300 0.003 0.000 1.020 169 D CA -0.566 53.498 54.000 0.106 0.000 1.010 169 D CB 1.891 42.754 40.800 0.104 0.000 1.342 169 D HN 0.533 nan 8.370 nan 0.000 0.530 170 Q N 1.732 121.582 119.800 0.084 0.000 2.508 170 Q HA 0.172 4.512 4.340 0.000 0.000 0.247 170 Q C -0.156 175.955 176.000 0.186 0.000 1.047 170 Q CA -0.538 55.304 55.803 0.065 0.000 0.783 170 Q CB 1.086 29.887 28.738 0.104 0.000 1.172 170 Q HN 0.428 nan 8.270 nan 0.000 0.515 171 Y N 0.915 121.336 120.300 0.202 0.000 2.483 171 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 171 Y C 1.528 177.521 175.900 0.155 0.000 1.143 171 Y CA 0.884 59.105 58.100 0.202 0.000 1.289 171 Y CB -0.026 38.559 38.460 0.207 0.000 0.983 171 Y HN 0.378 nan 8.280 nan 0.000 0.556 172 K N -0.348 120.215 120.400 0.273 0.000 2.283 172 K HA -0.043 4.277 4.320 0.000 0.000 0.202 172 K C 1.511 178.209 176.600 0.163 0.000 1.048 172 K CA 1.417 57.814 56.287 0.183 0.000 0.948 172 K CB 0.017 32.597 32.500 0.133 0.000 0.742 172 K HN 0.346 nan 8.250 nan 0.000 0.458 173 V N -3.486 116.545 119.914 0.195 0.000 3.477 173 V HA 0.214 4.334 4.120 0.000 0.000 0.297 173 V C 0.070 176.313 176.094 0.248 0.000 1.433 173 V CA -0.387 62.021 62.300 0.180 0.000 1.052 173 V CB -0.097 31.814 31.823 0.148 0.000 0.895 173 V HN 0.169 nan 8.190 nan 0.000 0.438 174 H N 1.238 120.421 119.070 0.187 0.000 2.954 174 H HA 0.557 5.113 4.556 0.000 0.000 0.361 174 H C -1.579 173.911 175.328 0.269 0.000 1.122 174 H CA -0.664 55.496 56.048 0.187 0.000 1.217 174 H CB 2.374 32.239 29.762 0.172 0.000 1.776 174 H HN 0.105 nan 8.280 nan 0.000 0.533 175 K N 6.137 126.265 120.400 -0.453 0.000 2.507 175 K HA 0.220 4.540 4.320 0.000 0.000 0.253 175 K C -2.090 174.231 176.600 -0.465 0.000 0.969 175 K CA -1.923 54.220 56.287 -0.240 0.000 0.908 175 K CB 2.382 34.821 32.500 -0.102 0.000 1.127 175 K HN 0.504 nan 8.250 nan 0.000 0.437 176 P HA -0.088 nan 4.420 nan 0.000 0.221 176 P C -0.465 176.680 177.300 -0.259 0.000 1.150 176 P CA 0.786 63.750 63.100 -0.227 0.000 0.800 176 P CB 0.371 32.032 31.700 -0.067 0.000 0.787 177 W N -0.660 120.643 121.300 0.004 0.000 2.761 177 W HA 0.441 5.101 4.660 0.000 0.000 0.340 177 W C -0.466 175.970 176.519 -0.140 0.000 1.072 177 W CA -0.395 56.932 57.345 -0.031 0.000 1.215 177 W CB 1.803 31.293 29.460 0.050 0.000 1.420 177 W HN -0.440 nan 8.180 nan 0.000 0.519 178 T N 3.622 118.269 114.554 0.154 0.000 2.879 178 T HA 0.322 4.672 4.350 0.000 0.000 0.290 178 T C -1.333 173.338 174.700 -0.050 0.000 0.993 178 T CA -0.650 61.436 62.100 -0.023 0.000 0.975 178 T CB 1.007 69.822 68.868 -0.089 0.000 0.981 178 T HN 0.240 nan 8.240 nan 0.000 0.439 179 L N 5.502 126.651 121.223 -0.123 0.000 2.313 179 L HA 0.729 5.069 4.340 0.000 0.000 0.282 179 L C -0.331 176.465 176.870 -0.123 0.000 1.092 179 L CA -0.302 54.455 54.840 -0.138 0.000 0.831 179 L CB 0.635 42.589 42.059 -0.176 0.000 1.159 179 L HN 0.488 nan 8.230 nan 0.000 0.442 180 V N 6.508 126.350 119.914 -0.120 0.000 2.540 180 V HA 0.736 4.856 4.120 0.000 0.000 0.302 180 V C -1.135 174.889 176.094 -0.117 0.000 1.035 180 V CA -0.414 61.807 62.300 -0.132 0.000 0.873 180 V CB 2.084 33.812 31.823 -0.158 0.000 0.992 180 V HN 0.545 nan 8.190 nan 0.000 0.428 181 V N 7.897 127.744 119.914 -0.112 0.000 2.448 181 V HA 0.573 4.693 4.120 0.000 0.000 0.295 181 V C -0.055 175.923 176.094 -0.194 0.000 1.025 181 V CA -0.381 61.860 62.300 -0.100 0.000 0.859 181 V CB 1.514 33.366 31.823 0.048 0.000 0.988 181 V HN 1.028 nan 8.190 nan 0.000 0.431 182 M N 4.877 124.356 119.600 -0.202 0.000 2.464 182 M HA 0.644 5.124 4.480 0.000 0.000 0.308 182 M C -1.360 174.801 176.300 -0.231 0.000 1.127 182 M CA -0.632 54.522 55.300 -0.244 0.000 0.913 182 M CB 2.149 34.619 32.600 -0.218 0.000 1.689 182 M HN 0.394 nan 8.290 nan 0.000 0.445 183 V N 5.469 125.238 119.914 -0.242 0.000 2.470 183 V HA 0.090 4.210 4.120 0.000 0.000 0.276 183 V C 0.720 176.824 176.094 0.016 0.000 1.040 183 V CA -0.093 62.111 62.300 -0.159 0.000 1.008 183 V CB 0.891 32.689 31.823 -0.042 0.000 0.990 183 V HN 0.910 nan 8.190 nan 0.000 0.477 184 V N 4.202 124.186 119.914 0.117 0.000 2.436 184 V HA 0.306 4.426 4.120 0.000 0.000 0.240 184 V C 0.927 177.191 176.094 0.283 0.000 1.040 184 V CA 1.287 63.753 62.300 0.278 0.000 1.052 184 V CB 0.173 32.144 31.823 0.246 0.000 0.707 184 V HN 0.869 nan 8.190 nan 0.000 0.469 185 A N 0.400 123.366 122.820 0.243 0.000 2.356 185 A HA 0.785 5.105 4.320 0.000 0.000 0.310 185 A C -2.946 174.839 177.584 0.334 0.000 1.075 185 A CA -1.725 50.448 52.037 0.225 0.000 0.746 185 A CB 1.134 20.228 19.000 0.157 0.000 1.221 185 A HN 0.179 nan 8.150 nan 0.000 0.443 186 P HA 0.149 nan 4.420 nan 0.000 0.267 186 P C -0.155 177.283 177.300 0.231 0.000 1.200 186 P CA -0.197 63.091 63.100 0.312 0.000 0.772 186 P CB 0.344 32.151 31.700 0.179 0.000 0.855 187 L N 3.357 124.616 121.223 0.060 0.000 2.455 187 L HA 0.258 4.598 4.340 0.000 0.000 0.272 187 L C 0.172 176.904 176.870 -0.229 0.000 1.174 187 L CA 0.961 55.531 54.840 -0.450 0.000 0.869 187 L CB -0.239 41.135 42.059 -1.142 0.000 1.130 187 L HN 0.494 nan 8.230 nan 0.000 0.474 188 T N 1.768 116.211 114.554 -0.184 0.000 2.856 188 T HA 0.577 4.927 4.350 0.000 0.000 0.283 188 T C 0.549 175.180 174.700 -0.115 0.000 1.008 188 T CA -0.673 61.366 62.100 -0.102 0.000 0.997 188 T CB 1.669 70.515 68.868 -0.037 0.000 0.992 188 T HN 0.314 nan 8.240 nan 0.000 0.454 189 V N 2.139 122.004 119.914 -0.081 0.000 3.048 189 V HA 0.175 4.295 4.120 0.000 0.000 0.241 189 V C 1.206 177.289 176.094 -0.020 0.000 1.129 189 V CA 0.518 62.779 62.300 -0.063 0.000 1.128 189 V CB -1.523 30.257 31.823 -0.072 0.000 0.849 189 V HN 1.125 nan 8.190 nan 0.000 0.475 190 N N 0.296 118.987 118.700 -0.016 0.000 1.202 190 N HA -0.308 4.432 4.740 0.000 0.000 0.108 190 N C 1.178 176.681 175.510 -0.012 0.000 0.816 190 N CA 1.976 55.025 53.050 -0.001 0.000 0.848 190 N CB -1.002 37.502 38.487 0.027 0.000 0.972 190 N HN 0.517 nan 8.380 nan 0.000 0.645 191 T N -3.451 111.093 114.554 -0.016 0.000 3.039 191 T HA 0.177 4.527 4.350 0.000 0.000 0.250 191 T C 0.886 175.542 174.700 -0.074 0.000 1.052 191 T CA 0.703 62.776 62.100 -0.044 0.000 1.125 191 T CB 0.222 69.060 68.868 -0.051 0.000 0.908 191 T HN 0.329 nan 8.240 nan 0.000 0.473 192 E N 1.332 121.476 120.200 -0.092 0.000 2.498 192 E HA 0.304 4.654 4.350 0.000 0.000 0.203 192 E C 1.141 177.718 176.600 -0.038 0.000 1.013 192 E CA -0.094 56.202 56.400 -0.173 0.000 0.927 192 E CB 0.578 29.956 29.700 -0.536 0.000 1.012 192 E HN 0.619 nan 8.360 nan 0.000 0.482 193 G N 1.076 109.903 108.800 0.046 0.000 2.599 193 G HA2 0.383 4.343 3.960 0.000 0.000 0.264 193 G HA3 0.383 4.343 3.960 0.000 0.000 0.264 193 G C 0.008 174.913 174.900 0.007 0.000 1.200 193 G CA 0.011 45.154 45.100 0.072 0.000 0.896 193 G HN 0.151 nan 8.290 nan 0.000 0.536 194 A N 1.263 124.082 122.820 -0.001 0.000 2.445 194 A HA 0.487 4.807 4.320 0.000 0.000 0.242 194 A C -0.495 177.054 177.584 -0.059 0.000 1.075 194 A CA -0.778 51.244 52.037 -0.025 0.000 0.777 194 A CB 0.561 19.548 19.000 -0.021 0.000 1.013 194 A HN 0.500 nan 8.150 nan 0.000 0.493 195 P HA -0.095 nan 4.420 nan 0.000 0.221 195 P C 0.079 177.324 177.300 -0.091 0.000 1.150 195 P CA 1.314 64.375 63.100 -0.065 0.000 0.800 195 P CB 0.110 31.784 31.700 -0.044 0.000 0.787 196 Q N -1.562 118.183 119.800 -0.091 0.000 2.687 196 Q HA 0.631 4.971 4.340 0.000 0.000 0.295 196 Q C -1.509 174.439 176.000 -0.088 0.000 0.920 196 Q CA -0.981 54.754 55.803 -0.113 0.000 0.766 196 Q CB 1.102 29.805 28.738 -0.059 0.000 1.467 196 Q HN -0.140 nan 8.270 nan 0.000 0.415 197 I N 1.213 121.740 120.570 -0.073 0.000 2.439 197 I HA 0.380 4.550 4.170 0.000 0.000 0.285 197 I C -0.859 175.257 176.117 -0.003 0.000 1.021 197 I CA -0.876 60.426 61.300 0.004 0.000 1.091 197 I CB 2.001 40.051 38.000 0.083 0.000 1.242 197 I HN 0.458 nan 8.210 nan 0.000 0.439 198 K N 5.249 125.653 120.400 0.006 0.000 2.276 198 K HA 0.470 4.790 4.320 0.000 0.000 0.283 198 K C -0.765 175.750 176.600 -0.142 0.000 1.044 198 K CA -0.499 55.757 56.287 -0.053 0.000 0.944 198 K CB 1.784 34.347 32.500 0.105 0.000 1.012 198 K HN 0.285 nan 8.250 nan 0.000 0.472 199 V N 4.624 124.254 119.914 -0.473 0.000 2.370 199 V HA 0.290 4.410 4.120 0.000 0.000 0.279 199 V C -0.829 174.935 176.094 -0.549 0.000 1.029 199 V CA -0.721 61.303 62.300 -0.460 0.000 0.870 199 V CB 0.118 31.518 31.823 -0.705 0.000 0.984 199 V HN 0.584 nan 8.190 nan 0.000 0.451 200 Y N 2.091 122.292 120.300 -0.165 0.000 2.524 200 Y HA 0.786 5.336 4.550 0.000 0.000 0.344 200 Y C 0.316 176.122 175.900 -0.157 0.000 1.012 200 Y CA -0.697 57.327 58.100 -0.128 0.000 1.068 200 Y CB 2.225 40.639 38.460 -0.077 0.000 1.249 200 Y HN 0.692 nan 8.280 nan 0.000 0.468 201 A N 2.111 124.932 122.820 0.003 0.000 2.350 201 A HA 0.648 4.968 4.320 0.000 0.000 0.324 201 A C -1.357 176.125 177.584 -0.170 0.000 1.118 201 A CA -0.705 51.263 52.037 -0.115 0.000 0.783 201 A CB 1.026 19.933 19.000 -0.154 0.000 1.236 201 A HN 0.684 nan 8.150 nan 0.000 0.457 202 N N 1.471 120.020 118.700 -0.252 0.000 2.491 202 N HA 0.602 5.342 4.740 0.000 0.000 0.274 202 N C -1.489 173.893 175.510 -0.213 0.000 1.023 202 N CA -0.188 52.661 53.050 -0.334 0.000 0.902 202 N CB 0.545 38.706 38.487 -0.542 0.000 1.267 202 N HN 0.540 nan 8.380 nan 0.000 0.503 203 I N 1.491 121.893 120.570 -0.281 0.000 2.608 203 I HA 0.718 4.888 4.170 0.000 0.000 0.295 203 I C -0.429 175.640 176.117 -0.081 0.000 1.049 203 I CA -1.128 60.023 61.300 -0.248 0.000 1.063 203 I CB 2.142 39.741 38.000 -0.669 0.000 1.248 203 I HN 0.505 nan 8.210 nan 0.000 0.424 204 A N 6.816 129.661 122.820 0.041 0.000 2.356 204 A HA 0.859 5.179 4.320 0.000 0.000 0.310 204 A C -2.826 174.811 177.584 0.087 0.000 1.075 204 A CA -1.715 50.312 52.037 -0.016 0.000 0.746 204 A CB 1.269 19.966 19.000 -0.506 0.000 1.221 204 A HN 0.322 nan 8.150 nan 0.000 0.443 205 P HA 0.383 nan 4.420 nan 0.000 0.275 205 P C -0.125 177.015 177.300 -0.267 0.000 1.228 205 P CA 0.157 63.021 63.100 -0.393 0.000 0.786 205 P CB 1.167 32.499 31.700 -0.613 0.000 0.927 206 T N -1.493 112.884 114.554 -0.295 0.000 2.908 206 T HA 0.397 4.747 4.350 0.000 0.000 0.290 206 T C -0.034 174.593 174.700 -0.121 0.000 1.034 206 T CA -0.928 61.073 62.100 -0.164 0.000 1.010 206 T CB 0.455 69.257 68.868 -0.110 0.000 1.068 206 T HN 0.411 nan 8.240 nan 0.000 0.481 207 N N 0.219 118.879 118.700 -0.067 0.000 2.705 207 N HA -0.123 4.617 4.740 0.000 0.000 0.255 207 N C -0.404 175.119 175.510 0.023 0.000 1.008 207 N CA 0.344 53.398 53.050 0.008 0.000 0.742 207 N CB -1.250 37.280 38.487 0.071 0.000 0.906 207 N HN 0.651 nan 8.380 nan 0.000 0.541 208 V N 1.527 121.377 119.914 -0.107 0.000 2.446 208 V HA 0.047 4.167 4.120 0.000 0.000 0.276 208 V C 0.578 176.511 176.094 -0.269 0.000 1.030 208 V CA 0.260 62.501 62.300 -0.097 0.000 1.033 208 V CB 0.357 32.153 31.823 -0.045 0.000 0.993 208 V HN 0.292 nan 8.190 nan 0.000 0.477 209 H N 2.237 121.230 119.070 -0.128 0.000 2.572 209 H HA 0.758 5.314 4.556 0.000 0.000 0.359 209 H C -0.272 175.030 175.328 -0.043 0.000 1.134 209 H CA -0.571 55.430 56.048 -0.078 0.000 1.187 209 H CB 2.045 31.796 29.762 -0.020 0.000 1.597 209 H HN 0.603 nan 8.280 nan 0.000 0.524 210 V N -0.392 119.511 119.914 -0.019 0.000 3.040 210 V HA 1.034 5.154 4.120 0.000 0.000 0.312 210 V C -0.710 175.304 176.094 -0.135 0.000 1.115 210 V CA -0.854 61.348 62.300 -0.162 0.000 0.998 210 V CB 1.780 33.162 31.823 -0.735 0.000 1.042 210 V HN 1.015 nan 8.190 nan 0.000 0.433 211 A N 0.866 123.667 122.820 -0.032 0.000 2.589 211 A HA 0.914 5.234 4.320 0.000 0.000 0.296 211 A C 0.189 177.863 177.584 0.150 0.000 1.062 211 A CA -0.178 51.861 52.037 0.005 0.000 0.686 211 A CB 1.168 20.057 19.000 -0.185 0.000 1.282 211 A HN 2.866 nan 8.150 nan 0.000 0.404 212 G N 2.017 110.892 108.800 0.124 0.000 2.734 212 G HA2 0.043 4.003 3.960 0.000 0.000 0.277 212 G HA3 0.043 4.003 3.960 0.000 0.000 0.277 212 G C -0.242 174.569 174.900 -0.148 0.000 1.099 212 G CA 0.004 45.120 45.100 0.026 0.000 1.218 212 G HN 1.325 nan 8.290 nan 0.000 0.554 213 E N 1.589 121.739 120.200 -0.084 0.000 2.415 213 E HA 0.344 4.694 4.350 0.000 0.000 0.263 213 E C 0.048 176.507 176.600 -0.237 0.000 0.995 213 E CA -0.115 56.094 56.400 -0.318 0.000 0.915 213 E CB 0.953 30.520 29.700 -0.222 0.000 0.951 213 E HN 0.374 nan 8.360 nan 0.000 0.449 214 F N 2.253 122.054 119.950 -0.248 0.000 2.370 214 F HA 0.276 4.803 4.527 0.000 0.000 0.319 214 F C -1.017 174.701 175.800 -0.136 0.000 1.129 214 F CA -1.930 55.973 58.000 -0.161 0.000 1.109 214 F CB 0.652 39.554 39.000 -0.164 0.000 1.262 214 F HN 0.395 nan 8.300 nan 0.000 0.534 215 P HA 0.159 nan 4.420 nan 0.000 0.276 215 P C -1.093 176.207 177.300 0.001 0.000 1.261 215 P CA -0.485 62.635 63.100 0.035 0.000 0.800 215 P CB 1.021 32.730 31.700 0.014 0.000 1.066 216 S N 0.063 115.753 115.700 -0.017 0.000 2.681 216 S HA 0.266 4.736 4.470 0.000 0.000 0.270 216 S C 0.922 175.496 174.600 -0.043 0.000 1.209 216 S CA -0.516 57.666 58.200 -0.029 0.000 0.988 216 S CB 0.876 64.063 63.200 -0.022 0.000 1.006 216 S HN 0.214 nan 8.310 nan 0.000 0.558 217 K N 0.781 121.153 120.400 -0.048 0.000 2.366 217 K HA 0.051 4.371 4.320 0.000 0.000 0.198 217 K C 0.994 177.573 176.600 -0.035 0.000 1.044 217 K CA 0.557 56.814 56.287 -0.051 0.000 0.973 217 K CB -0.354 32.117 32.500 -0.050 0.000 0.767 217 K HN 0.850 nan 8.250 nan 0.000 0.475 218 E N 0.000 120.184 120.200 -0.026 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 218 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440