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 3e95_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPRRITKETQ NLANEPPPGI MAVPVPENYR HFNILINGPD GTPYEGGTYK DATA SEQUENCE LELFLPEQYP MEPPKVRFLT KIYHPNIDKL GRICLDILXD KWSPALQIRT DATA SEQUENCE VLLSIQALLS SPEPDDPLDS KVAEHFKQDK NDAEHVARQW NKIYANNN 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.069 176.117 -0.080 0.000 1.063 2 I CA 0.000 61.183 61.300 -0.194 0.000 1.566 2 I CB 0.000 37.844 38.000 -0.260 0.000 1.214 3 P HA 0.272 nan 4.420 nan 0.000 0.272 3 P C 0.934 178.256 177.300 0.036 0.000 1.223 3 P CA -0.534 62.596 63.100 0.050 0.000 0.784 3 P CB 1.180 32.956 31.700 0.126 0.000 0.923 4 R N 1.696 122.218 120.500 0.037 0.000 2.090 4 R HA -0.082 4.258 4.340 0.000 0.000 0.228 4 R C 2.218 178.553 176.300 0.057 0.000 1.110 4 R CA 1.875 57.994 56.100 0.031 0.000 0.973 4 R CB -0.872 29.442 30.300 0.023 0.000 0.869 4 R HN 0.636 nan 8.270 nan 0.000 0.440 5 R N -0.071 120.478 120.500 0.082 0.000 2.066 5 R HA 0.028 4.368 4.340 0.000 0.000 0.232 5 R C 2.416 178.813 176.300 0.163 0.000 1.131 5 R CA 2.228 58.394 56.100 0.110 0.000 0.955 5 R CB -0.496 29.869 30.300 0.108 0.000 0.851 5 R HN 0.437 nan 8.270 nan 0.000 0.432 6 I N 0.559 121.256 120.570 0.211 0.000 2.163 6 I HA -0.284 3.886 4.170 0.000 0.000 0.243 6 I C 2.033 178.268 176.117 0.197 0.000 1.085 6 I CA 1.841 63.297 61.300 0.259 0.000 1.347 6 I CB -0.404 37.798 38.000 0.337 0.000 1.044 6 I HN 0.305 nan 8.210 nan 0.000 0.408 7 T N 0.321 114.944 114.554 0.115 0.000 2.788 7 T HA -0.176 4.174 4.350 0.000 0.000 0.268 7 T C 1.996 176.743 174.700 0.078 0.000 1.044 7 T CA 1.018 63.160 62.100 0.070 0.000 1.139 7 T CB -0.124 68.748 68.868 0.008 0.000 0.867 7 T HN 0.180 nan 8.240 nan 0.000 0.454 8 K N 1.279 121.726 120.400 0.078 0.000 2.062 8 K HA -0.045 4.275 4.320 0.000 0.000 0.205 8 K C 2.235 178.884 176.600 0.081 0.000 1.051 8 K CA 1.252 57.580 56.287 0.067 0.000 0.941 8 K CB -0.162 32.372 32.500 0.056 0.000 0.719 8 K HN 0.446 nan 8.250 nan 0.000 0.440 9 E N -0.320 119.945 120.200 0.107 0.000 2.077 9 E HA -0.123 4.227 4.350 0.000 0.000 0.193 9 E C 1.886 178.555 176.600 0.115 0.000 0.989 9 E CA 1.540 58.001 56.400 0.102 0.000 0.800 9 E CB -0.031 29.739 29.700 0.117 0.000 0.746 9 E HN 0.323 nan 8.360 nan 0.000 0.452 10 T N 0.772 115.435 114.554 0.182 0.000 2.684 10 T HA -0.264 4.086 4.350 0.000 0.000 0.267 10 T C 2.304 177.089 174.700 0.142 0.000 1.036 10 T CA 2.176 64.420 62.100 0.240 0.000 1.148 10 T CB -0.556 68.457 68.868 0.241 0.000 0.863 10 T HN 0.398 nan 8.240 nan 0.000 0.436 11 Q N 1.517 121.374 119.800 0.096 0.000 2.119 11 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 11 Q C 2.024 178.058 176.000 0.056 0.000 0.972 11 Q CA 1.938 57.779 55.803 0.063 0.000 0.847 11 Q CB -1.158 27.608 28.738 0.046 0.000 0.903 11 Q HN 0.635 nan 8.270 nan 0.000 0.433 12 N N -0.089 118.646 118.700 0.058 0.000 2.166 12 N HA -0.034 4.706 4.740 0.000 0.000 0.186 12 N C 1.580 177.116 175.510 0.044 0.000 1.019 12 N CA 1.361 54.438 53.050 0.045 0.000 0.856 12 N CB -0.190 38.322 38.487 0.042 0.000 0.993 12 N HN 0.556 nan 8.380 nan 0.000 0.426 13 L N -0.634 120.623 121.223 0.057 0.000 2.179 13 L HA 0.091 4.431 4.340 0.000 0.000 0.208 13 L C 2.327 179.232 176.870 0.058 0.000 1.096 13 L CA 0.963 55.835 54.840 0.053 0.000 0.779 13 L CB -0.393 41.703 42.059 0.062 0.000 0.922 13 L HN 0.175 nan 8.230 nan 0.000 0.443 14 A N 0.178 123.038 122.820 0.066 0.000 1.874 14 A HA -0.125 4.195 4.320 0.000 0.000 0.214 14 A C 2.019 179.625 177.584 0.036 0.000 1.189 14 A CA 1.429 53.497 52.037 0.052 0.000 0.615 14 A CB -0.353 18.677 19.000 0.050 0.000 0.830 14 A HN 0.370 nan 8.150 nan 0.000 0.443 15 N N -0.423 118.297 118.700 0.034 0.000 2.250 15 N HA -0.025 4.715 4.740 0.000 0.000 0.181 15 N C 0.582 176.106 175.510 0.024 0.000 1.017 15 N CA 0.921 53.986 53.050 0.026 0.000 0.866 15 N CB 0.037 38.538 38.487 0.024 0.000 0.985 15 N HN 0.668 nan 8.380 nan 0.000 0.429 16 E N 1.077 121.292 120.200 0.026 0.000 3.108 16 E HA 0.212 4.562 4.350 0.000 0.000 0.228 16 E C -2.657 173.957 176.600 0.023 0.000 1.176 16 E CA -1.893 54.521 56.400 0.022 0.000 0.881 16 E CB 1.136 30.848 29.700 0.020 0.000 1.354 16 E HN 0.064 nan 8.360 nan 0.000 0.400 17 P HA 0.290 nan 4.420 nan 0.000 0.278 17 P C -2.623 174.690 177.300 0.021 0.000 1.238 17 P CA -1.603 61.512 63.100 0.024 0.000 0.794 17 P CB 0.484 32.200 31.700 0.027 0.000 0.955 18 P HA 0.195 nan 4.420 nan 0.000 0.271 18 P C -2.275 175.039 177.300 0.023 0.000 1.218 18 P CA -1.420 61.691 63.100 0.018 0.000 0.780 18 P CB -1.162 30.546 31.700 0.014 0.000 0.901 19 P HA 0.001 nan 4.420 nan 0.000 0.263 19 P C 0.855 178.177 177.300 0.037 0.000 1.195 19 P CA 0.970 64.088 63.100 0.030 0.000 0.762 19 P CB 0.046 31.764 31.700 0.029 0.000 0.799 20 G N 2.795 111.621 108.800 0.042 0.000 2.159 20 G HA2 -0.224 3.736 3.960 0.000 0.000 0.256 20 G HA3 -0.224 3.736 3.960 0.000 0.000 0.256 20 G C -0.050 174.882 174.900 0.053 0.000 0.977 20 G CA -0.178 44.955 45.100 0.055 0.000 0.652 20 G HN 0.529 nan 8.290 nan 0.000 0.531 21 I N 0.295 120.888 120.570 0.039 0.000 2.498 21 I HA 0.630 4.800 4.170 0.000 0.000 0.290 21 I C 0.099 176.233 176.117 0.028 0.000 1.032 21 I CA -0.757 60.561 61.300 0.029 0.000 1.073 21 I CB 1.922 39.931 38.000 0.014 0.000 1.251 21 I HN 0.001 nan 8.210 nan 0.000 0.426 22 M N 5.232 124.850 119.600 0.029 0.000 2.326 22 M HA 0.750 5.230 4.480 0.000 0.000 0.306 22 M C -0.915 175.408 176.300 0.039 0.000 1.054 22 M CA -0.539 54.781 55.300 0.033 0.000 0.922 22 M CB 2.525 35.145 32.600 0.033 0.000 1.632 22 M HN 0.660 nan 8.290 nan 0.000 0.436 23 A N 2.857 125.714 122.820 0.062 0.000 2.402 23 A HA 0.805 5.125 4.320 0.000 0.000 0.291 23 A C -1.137 176.558 177.584 0.185 0.000 1.051 23 A CA -0.689 51.420 52.037 0.121 0.000 0.716 23 A CB 1.145 20.194 19.000 0.082 0.000 1.223 23 A HN 0.751 nan 8.150 nan 0.000 0.425 24 V N 0.244 120.258 119.914 0.166 0.000 2.876 24 V HA 0.883 5.003 4.120 0.000 0.000 0.312 24 V C -2.919 173.073 176.094 -0.170 0.000 1.085 24 V CA -2.388 59.941 62.300 0.047 0.000 0.945 24 V CB 1.976 33.790 31.823 -0.015 0.000 1.017 24 V HN 0.678 nan 8.190 nan 0.000 0.428 25 P HA 0.327 nan 4.420 nan 0.000 0.276 25 P C -0.437 176.617 177.300 -0.411 0.000 1.252 25 P CA -0.289 62.336 63.100 -0.791 0.000 0.802 25 P CB 1.395 32.642 31.700 -0.756 0.000 1.035 26 V N 3.183 122.852 119.914 -0.407 0.000 2.530 26 V HA 0.153 4.273 4.120 0.000 0.000 0.282 26 V C -1.920 174.049 176.094 -0.208 0.000 1.048 26 V CA -1.541 60.568 62.300 -0.317 0.000 0.997 26 V CB 0.178 31.723 31.823 -0.463 0.000 0.987 26 V HN 0.553 nan 8.190 nan 0.000 0.477 27 P HA 0.044 nan 4.420 nan 0.000 0.262 27 P C 0.464 177.725 177.300 -0.066 0.000 1.182 27 P CA 0.451 63.496 63.100 -0.091 0.000 0.761 27 P CB 0.156 31.811 31.700 -0.075 0.000 0.795 28 E N -0.469 119.715 120.200 -0.026 0.000 3.496 28 E HA -0.254 4.096 4.350 0.000 0.000 0.300 28 E C 0.121 176.732 176.600 0.019 0.000 0.877 28 E CA 0.557 56.962 56.400 0.008 0.000 1.050 28 E CB -1.345 28.354 29.700 -0.001 0.000 1.532 28 E HN 0.437 nan 8.360 nan 0.000 0.447 29 N N -0.363 118.329 118.700 -0.013 0.000 2.701 29 N HA 0.093 4.834 4.740 0.000 0.000 0.258 29 N C -0.012 175.427 175.510 -0.118 0.000 1.262 29 N CA -0.356 52.664 53.050 -0.051 0.000 0.780 29 N CB 0.236 38.705 38.487 -0.030 0.000 1.380 29 N HN 0.186 nan 8.380 nan 0.000 0.548 30 Y N 1.264 121.510 120.300 -0.090 0.000 2.574 30 Y HA 0.187 4.737 4.550 -0.000 0.000 0.294 30 Y C 1.370 177.211 175.900 -0.099 0.000 1.142 30 Y CA 0.594 58.608 58.100 -0.143 0.000 1.314 30 Y CB 0.056 38.485 38.460 -0.052 0.000 0.991 30 Y HN 0.206 nan 8.280 nan 0.000 0.555 31 R N -0.711 119.505 120.500 -0.473 0.000 2.173 31 R HA -0.007 4.333 4.340 0.000 0.000 0.208 31 R C 0.207 176.469 176.300 -0.065 0.000 1.035 31 R CA 0.261 56.225 56.100 -0.226 0.000 1.004 31 R CB -0.280 29.834 30.300 -0.310 0.000 0.917 31 R HN 0.282 nan 8.270 nan 0.000 0.462 32 H N 0.252 119.143 119.070 -0.298 0.000 2.646 32 H HA 0.217 4.773 4.556 -0.000 0.000 0.325 32 H C -1.036 174.002 175.328 -0.483 0.000 1.075 32 H CA -0.305 55.447 56.048 -0.495 0.000 1.421 32 H CB 0.138 29.657 29.762 -0.405 0.000 1.461 32 H HN -0.151 nan 8.280 nan 0.000 0.525 33 F N 2.695 122.571 119.950 -0.124 0.000 2.551 33 F HA 0.274 4.801 4.527 0.000 0.000 0.316 33 F C 0.197 175.952 175.800 -0.076 0.000 1.089 33 F CA -0.734 57.202 58.000 -0.106 0.000 0.915 33 F CB 1.478 40.383 39.000 -0.158 0.000 1.186 33 F HN 0.495 nan 8.300 nan 0.000 0.456 34 N N 2.961 121.700 118.700 0.064 0.000 2.408 34 N HA 0.640 5.380 4.740 0.000 0.000 0.280 34 N C -1.487 174.053 175.510 0.050 0.000 1.002 34 N CA -0.454 52.609 53.050 0.023 0.000 0.907 34 N CB 1.396 39.857 38.487 -0.045 0.000 1.161 34 N HN 0.294 nan 8.380 nan 0.000 0.488 35 I N 1.899 122.479 120.570 0.016 0.000 2.474 35 I HA 0.368 4.539 4.170 0.000 0.000 0.294 35 I C -0.803 175.315 176.117 0.001 0.000 1.005 35 I CA -0.665 60.634 61.300 -0.001 0.000 1.113 35 I CB 1.798 39.763 38.000 -0.060 0.000 1.289 35 I HN 0.124 nan 8.210 nan 0.000 0.436 36 L N 6.568 127.802 121.223 0.020 0.000 2.325 36 L HA 0.613 4.953 4.340 0.000 0.000 0.281 36 L C -0.207 176.698 176.870 0.059 0.000 1.004 36 L CA -0.490 54.377 54.840 0.047 0.000 0.823 36 L CB 0.986 43.073 42.059 0.045 0.000 1.236 36 L HN 0.427 nan 8.230 nan 0.000 0.415 37 I N 2.413 123.046 120.570 0.104 0.000 2.406 37 I HA 0.423 4.593 4.170 0.000 0.000 0.290 37 I C -0.289 175.959 176.117 0.218 0.000 0.999 37 I CA -0.746 60.627 61.300 0.122 0.000 1.124 37 I CB 1.972 40.018 38.000 0.077 0.000 1.289 37 I HN 0.544 nan 8.210 nan 0.000 0.441 38 N N 3.974 122.777 118.700 0.172 0.000 2.518 38 N HA 0.171 4.911 4.740 0.000 0.000 0.266 38 N C 0.263 175.925 175.510 0.253 0.000 1.196 38 N CA -0.006 53.167 53.050 0.205 0.000 0.947 38 N CB 1.094 39.663 38.487 0.137 0.000 1.098 38 N HN 0.778 nan 8.380 nan 0.000 0.450 39 G N 1.864 110.877 108.800 0.356 0.000 2.343 39 G HA2 0.231 4.191 3.960 0.000 0.000 0.254 39 G HA3 0.231 4.191 3.960 0.000 0.000 0.254 39 G C -2.326 172.722 174.900 0.246 0.000 1.277 39 G CA -0.612 44.706 45.100 0.363 0.000 0.909 39 G HN 0.335 nan 8.290 nan 0.000 0.502 40 P HA 0.059 nan 4.420 nan 0.000 0.269 40 P C -0.171 177.214 177.300 0.141 0.000 1.209 40 P CA -0.280 62.911 63.100 0.151 0.000 0.776 40 P CB 0.717 32.500 31.700 0.138 0.000 0.876 41 D N 1.188 121.649 120.400 0.102 0.000 2.443 41 D HA 0.251 4.891 4.640 0.000 0.000 0.239 41 D C 1.583 177.926 176.300 0.071 0.000 1.136 41 D CA 1.406 55.455 54.000 0.081 0.000 0.879 41 D CB -0.033 40.805 40.800 0.062 0.000 1.195 41 D HN 0.670 nan 8.370 nan 0.000 0.443 42 G N 1.166 109.999 108.800 0.056 0.000 2.148 42 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 42 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 42 G C 0.469 175.391 174.900 0.037 0.000 0.981 42 G CA 0.774 45.898 45.100 0.041 0.000 0.670 42 G HN 0.829 nan 8.290 nan 0.000 0.528 43 T N -3.638 110.943 114.554 0.045 0.000 2.930 43 T HA 0.720 5.070 4.350 0.000 0.000 0.290 43 T C -1.559 173.072 174.700 -0.115 0.000 1.052 43 T CA -1.238 60.862 62.100 0.001 0.000 1.017 43 T CB 2.833 71.786 68.868 0.142 0.000 1.137 43 T HN -0.145 nan 8.240 nan 0.000 0.511 44 P HA -0.005 nan 4.420 nan 0.000 0.226 44 P C 0.151 177.258 177.300 -0.323 0.000 1.146 44 P CA 0.863 63.719 63.100 -0.406 0.000 0.773 44 P CB -0.291 31.056 31.700 -0.587 0.000 0.772 45 Y N -1.193 119.214 120.300 0.178 0.000 2.457 45 Y HA 0.204 4.754 4.550 0.000 0.000 0.263 45 Y C 1.036 177.090 175.900 0.256 0.000 1.164 45 Y CA -0.932 57.332 58.100 0.273 0.000 1.274 45 Y CB -0.904 37.679 38.460 0.204 0.000 1.097 45 Y HN -0.013 nan 8.280 nan 0.000 0.523 46 E N 0.868 121.204 120.200 0.226 0.000 2.465 46 E HA 0.200 4.550 4.350 0.000 0.000 0.260 46 E C 1.243 177.938 176.600 0.157 0.000 0.980 46 E CA 1.133 57.638 56.400 0.174 0.000 0.927 46 E CB 0.121 29.883 29.700 0.102 0.000 0.934 46 E HN 0.628 nan 8.360 nan 0.000 0.459 47 G N 2.714 111.601 108.800 0.145 0.000 2.225 47 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 47 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 47 G C 0.432 175.397 174.900 0.108 0.000 0.988 47 G CA 0.008 45.172 45.100 0.107 0.000 0.625 47 G HN 0.866 nan 8.290 nan 0.000 0.527 48 G N -0.604 108.298 108.800 0.169 0.000 2.451 48 G HA2 0.591 4.551 3.960 0.000 0.000 0.303 48 G HA3 0.591 4.551 3.960 0.000 0.000 0.303 48 G C -0.359 174.590 174.900 0.082 0.000 1.166 48 G CA 0.592 45.746 45.100 0.090 0.000 0.884 48 G HN 0.583 nan 8.290 nan 0.000 0.514 49 T N 0.917 115.417 114.554 -0.090 0.000 2.786 49 T HA 0.409 4.759 4.350 0.000 0.000 0.283 49 T C -1.283 173.329 174.700 -0.147 0.000 0.992 49 T CA -0.014 62.081 62.100 -0.009 0.000 0.954 49 T CB 0.765 69.639 68.868 0.010 0.000 0.934 49 T HN 0.344 nan 8.240 nan 0.000 0.440 50 Y N 2.109 122.494 120.300 0.141 0.000 2.328 50 Y HA 0.399 4.949 4.550 0.000 0.000 0.337 50 Y C 0.834 176.805 175.900 0.119 0.000 0.966 50 Y CA -0.970 57.244 58.100 0.190 0.000 1.136 50 Y CB 1.193 39.844 38.460 0.318 0.000 1.170 50 Y HN 0.328 nan 8.280 nan 0.000 0.470 51 K N 4.130 124.659 120.400 0.214 0.000 2.249 51 K HA 0.527 4.847 4.320 0.000 0.000 0.280 51 K C -1.267 175.374 176.600 0.069 0.000 1.033 51 K CA -0.310 56.045 56.287 0.112 0.000 0.946 51 K CB 0.726 33.277 32.500 0.086 0.000 1.005 51 K HN 0.479 nan 8.250 nan 0.000 0.469 52 L N 1.875 123.072 121.223 -0.043 0.000 2.393 52 L HA 0.319 4.659 4.340 0.000 0.000 0.260 52 L C -0.659 176.168 176.870 -0.072 0.000 1.002 52 L CA -0.665 54.086 54.840 -0.149 0.000 0.818 52 L CB 2.141 43.970 42.059 -0.383 0.000 1.369 52 L HN 0.631 nan 8.230 nan 0.000 0.412 53 E N 1.925 122.090 120.200 -0.059 0.000 2.187 53 E HA 0.680 5.030 4.350 0.000 0.000 0.268 53 E C -1.419 175.112 176.600 -0.116 0.000 0.896 53 E CA -0.767 55.602 56.400 -0.052 0.000 0.766 53 E CB 2.771 32.488 29.700 0.029 0.000 1.142 53 E HN 0.481 nan 8.360 nan 0.000 0.408 54 L N 4.028 125.135 121.223 -0.192 0.000 2.356 54 L HA 0.542 4.882 4.340 0.000 0.000 0.277 54 L C -1.763 174.907 176.870 -0.334 0.000 0.996 54 L CA -0.733 53.992 54.840 -0.192 0.000 0.822 54 L CB 0.902 42.844 42.059 -0.196 0.000 1.256 54 L HN 0.613 nan 8.230 nan 0.000 0.413 55 F N 5.017 124.860 119.950 -0.178 0.000 2.458 55 F HA 0.475 5.002 4.527 0.000 0.000 0.336 55 F C -0.277 175.393 175.800 -0.216 0.000 1.114 55 F CA -0.492 57.392 58.000 -0.194 0.000 0.987 55 F CB 1.696 40.556 39.000 -0.233 0.000 1.130 55 F HN 0.207 nan 8.300 nan 0.000 0.458 56 L N 6.386 127.582 121.223 -0.045 0.000 2.257 56 L HA 0.393 4.733 4.340 0.000 0.000 0.290 56 L C -2.048 174.793 176.870 -0.047 0.000 1.044 56 L CA -1.935 52.792 54.840 -0.189 0.000 0.810 56 L CB 0.804 42.681 42.059 -0.303 0.000 1.193 56 L HN 0.347 nan 8.230 nan 0.000 0.425 57 P HA 0.082 nan 4.420 nan 0.000 0.273 57 P C 0.149 177.492 177.300 0.071 0.000 1.250 57 P CA -0.349 62.758 63.100 0.013 0.000 0.793 57 P CB 1.032 32.729 31.700 -0.005 0.000 1.011 58 E N -0.238 119.994 120.200 0.053 0.000 2.110 58 E HA -0.193 4.157 4.350 0.000 0.000 0.193 58 E C 1.796 178.463 176.600 0.111 0.000 0.988 58 E CA 1.090 57.536 56.400 0.077 0.000 0.804 58 E CB -0.076 29.654 29.700 0.049 0.000 0.745 58 E HN 0.426 nan 8.360 nan 0.000 0.458 59 Q N -0.187 119.671 119.800 0.097 0.000 2.472 59 Q HA -0.047 4.294 4.340 0.000 0.000 0.208 59 Q C 0.054 176.137 176.000 0.139 0.000 0.958 59 Q CA 0.187 56.049 55.803 0.098 0.000 0.932 59 Q CB -0.259 28.519 28.738 0.067 0.000 1.007 59 Q HN 0.327 nan 8.270 nan 0.000 0.508 60 Y N 3.782 124.116 120.300 0.056 0.000 2.811 60 Y HA -0.055 4.495 4.550 0.000 0.000 0.334 60 Y C -1.388 174.591 175.900 0.133 0.000 1.247 60 Y CA -0.880 57.276 58.100 0.093 0.000 1.526 60 Y CB 0.803 39.293 38.460 0.050 0.000 1.284 60 Y HN -0.001 nan 8.280 nan 0.000 0.586 61 P HA 0.008 nan 4.420 nan 0.000 0.258 61 P C 0.538 177.860 177.300 0.038 0.000 1.416 61 P CA 0.382 63.037 63.100 -0.742 0.000 0.927 61 P CB 0.242 31.496 31.700 -0.742 0.000 1.444 62 M N -0.605 119.047 119.600 0.087 0.000 2.288 62 M HA 0.084 4.564 4.480 0.000 0.000 0.266 62 M C 0.829 177.311 176.300 0.303 0.000 1.072 62 M CA 1.027 56.429 55.300 0.170 0.000 1.132 62 M CB -0.830 31.821 32.600 0.085 0.000 1.386 62 M HN 0.074 nan 8.290 nan 0.000 0.432 63 E N 0.915 121.230 120.200 0.191 0.000 2.202 63 E HA 0.328 4.678 4.350 0.000 0.000 0.272 63 E C -2.290 174.070 176.600 -0.401 0.000 0.951 63 E CA -2.126 54.278 56.400 0.007 0.000 0.813 63 E CB 1.759 31.456 29.700 -0.005 0.000 1.151 63 E HN 0.029 nan 8.360 nan 0.000 0.398 64 P HA 0.155 nan 4.420 nan 0.000 0.274 64 P C -2.634 174.275 177.300 -0.651 0.000 1.231 64 P CA -1.447 60.778 63.100 -1.460 0.000 0.790 64 P CB 0.014 31.150 31.700 -0.940 0.000 0.951 65 P HA 0.312 nan 4.420 nan 0.000 0.274 65 P C -0.647 176.508 177.300 -0.242 0.000 1.246 65 P CA -0.206 62.683 63.100 -0.351 0.000 0.795 65 P CB 0.400 31.869 31.700 -0.386 0.000 1.006 66 K N 0.466 120.786 120.400 -0.133 0.000 2.185 66 K HA 0.562 4.882 4.320 0.000 0.000 0.269 66 K C -0.983 175.593 176.600 -0.039 0.000 0.987 66 K CA -0.465 55.778 56.287 -0.073 0.000 0.865 66 K CB 0.908 33.384 32.500 -0.040 0.000 1.090 66 K HN 0.144 nan 8.250 nan 0.000 0.450 67 V N 2.934 122.813 119.914 -0.058 0.000 2.760 67 V HA 0.654 4.774 4.120 0.000 0.000 0.309 67 V C -0.849 175.215 176.094 -0.051 0.000 1.077 67 V CA -1.109 61.146 62.300 -0.075 0.000 0.910 67 V CB 1.823 33.563 31.823 -0.138 0.000 1.008 67 V HN 0.863 nan 8.190 nan 0.000 0.424 68 R N 2.191 122.662 120.500 -0.048 0.000 2.680 68 R HA 0.671 5.011 4.340 0.000 0.000 0.269 68 R C -1.721 174.565 176.300 -0.023 0.000 1.026 68 R CA -0.764 55.340 56.100 0.007 0.000 0.889 68 R CB 1.345 31.684 30.300 0.064 0.000 1.241 68 R HN 0.372 nan 8.270 nan 0.000 0.463 69 F N 1.940 121.893 119.950 0.006 0.000 2.518 69 F HA 0.177 4.704 4.527 -0.000 0.000 0.359 69 F C 1.358 177.190 175.800 0.052 0.000 1.118 69 F CA -0.087 57.933 58.000 0.034 0.000 1.287 69 F CB 0.810 39.830 39.000 0.032 0.000 1.132 69 F HN 0.428 nan 8.300 nan 0.000 0.587 70 L N 0.701 122.063 121.223 0.231 0.000 2.470 70 L HA 0.096 4.436 4.340 0.000 0.000 0.219 70 L C 0.723 177.694 176.870 0.169 0.000 1.071 70 L CA 0.418 55.355 54.840 0.161 0.000 0.850 70 L CB -0.142 41.982 42.059 0.108 0.000 1.040 70 L HN 0.501 nan 8.230 nan 0.000 0.475 71 T N 1.656 116.365 114.554 0.258 0.000 2.832 71 T HA 0.157 4.507 4.350 0.000 0.000 0.296 71 T C 0.124 174.972 174.700 0.246 0.000 0.968 71 T CA -0.356 61.885 62.100 0.236 0.000 1.107 71 T CB 0.788 69.821 68.868 0.274 0.000 0.916 71 T HN 0.045 nan 8.240 nan 0.000 0.517 72 K N 2.579 123.022 120.400 0.070 0.000 2.436 72 K HA 0.415 4.735 4.320 0.000 0.000 0.275 72 K C -0.269 176.558 176.600 0.377 0.000 0.999 72 K CA 0.042 56.346 56.287 0.029 0.000 0.980 72 K CB 0.556 32.691 32.500 -0.608 0.000 0.919 72 K HN 0.520 nan 8.250 nan 0.000 0.484 73 I N 2.222 123.073 120.570 0.468 0.000 2.644 73 I HA 0.127 4.297 4.170 0.000 0.000 0.291 73 I C -1.667 174.631 176.117 0.302 0.000 1.180 73 I CA -0.942 60.614 61.300 0.426 0.000 1.040 73 I CB 1.256 39.125 38.000 -0.218 0.000 1.255 73 I HN 0.571 nan 8.210 nan 0.000 0.422 74 Y N 7.795 128.157 120.300 0.102 0.000 2.595 74 Y HA 0.432 4.982 4.550 -0.000 0.000 0.347 74 Y C -0.779 175.200 175.900 0.132 0.000 1.025 74 Y CA 0.216 58.159 58.100 -0.262 0.000 1.295 74 Y CB -0.134 37.907 38.460 -0.698 0.000 1.147 74 Y HN 0.450 nan 8.280 nan 0.000 0.515 75 H N 7.205 126.091 119.070 -0.307 0.000 2.947 75 H HA 0.243 4.799 4.556 0.000 0.000 0.354 75 H C -2.354 172.675 175.328 -0.498 0.000 1.085 75 H CA -1.985 53.829 56.048 -0.391 0.000 1.253 75 H CB 3.014 32.532 29.762 -0.406 0.000 1.757 75 H HN 0.291 nan 8.280 nan 0.000 0.523 76 P HA -0.047 nan 4.420 nan 0.000 0.222 76 P C -0.014 177.197 177.300 -0.149 0.000 1.147 76 P CA 0.998 63.847 63.100 -0.419 0.000 0.790 76 P CB 0.485 31.839 31.700 -0.577 0.000 0.780 77 N N -0.726 118.015 118.700 0.068 0.000 2.214 77 N HA 0.229 4.969 4.740 0.000 0.000 0.214 77 N C 0.020 175.496 175.510 -0.055 0.000 1.132 77 N CA -0.090 52.975 53.050 0.024 0.000 0.856 77 N CB 0.226 38.744 38.487 0.052 0.000 1.020 77 N HN 0.164 nan 8.380 nan 0.000 0.509 78 I N 0.866 121.382 120.570 -0.090 0.000 2.478 78 I HA 0.201 4.371 4.170 0.000 0.000 0.287 78 I C -0.721 175.339 176.117 -0.094 0.000 1.042 78 I CA -1.226 59.988 61.300 -0.144 0.000 1.067 78 I CB 1.537 39.325 38.000 -0.354 0.000 1.233 78 I HN 0.012 nan 8.210 nan 0.000 0.431 79 D N 4.205 124.580 120.400 -0.042 0.000 2.414 79 D HA 0.043 4.683 4.640 0.000 0.000 0.251 79 D C 1.169 177.479 176.300 0.017 0.000 1.252 79 D CA -0.565 53.426 54.000 -0.015 0.000 0.999 79 D CB 0.673 41.474 40.800 0.000 0.000 1.093 79 D HN 0.325 nan 8.370 nan 0.000 0.515 80 K N -0.501 119.926 120.400 0.045 0.000 2.360 80 K HA -0.014 4.306 4.320 0.000 0.000 0.201 80 K C 1.689 178.331 176.600 0.070 0.000 1.046 80 K CA 0.975 57.314 56.287 0.087 0.000 0.945 80 K CB -1.258 31.299 32.500 0.096 0.000 0.750 80 K HN 0.593 nan 8.250 nan 0.000 0.464 81 L N -0.119 121.136 121.223 0.054 0.000 2.607 81 L HA 0.424 4.764 4.340 0.000 0.000 0.228 81 L C 1.746 178.664 176.870 0.079 0.000 1.123 81 L CA 0.422 55.294 54.840 0.054 0.000 0.890 81 L CB 0.110 42.192 42.059 0.038 0.000 1.103 81 L HN 0.604 nan 8.230 nan 0.000 0.468 82 G N 0.447 109.302 108.800 0.091 0.000 2.176 82 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 82 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 82 G C 0.400 175.416 174.900 0.193 0.000 0.979 82 G CA -0.298 44.904 45.100 0.170 0.000 0.641 82 G HN 0.329 nan 8.290 nan 0.000 0.530 83 R N 0.326 120.885 120.500 0.098 0.000 2.594 83 R HA 0.589 4.929 4.340 0.000 0.000 0.272 83 R C 1.033 177.369 176.300 0.059 0.000 1.074 83 R CA 0.503 56.644 56.100 0.068 0.000 1.105 83 R CB 0.491 30.809 30.300 0.030 0.000 1.008 83 R HN 0.624 nan 8.270 nan 0.000 0.472 84 I N -2.069 118.529 120.570 0.047 0.000 3.023 84 I HA 0.480 4.650 4.170 0.000 0.000 0.312 84 I C -0.697 175.420 176.117 -0.000 0.000 1.056 84 I CA -1.073 60.240 61.300 0.023 0.000 1.033 84 I CB 2.134 40.158 38.000 0.041 0.000 1.233 84 I HN 0.461 nan 8.210 nan 0.000 0.462 85 C N 5.087 124.382 119.300 -0.008 0.000 2.409 85 C HA 0.646 5.106 4.460 0.000 0.000 0.297 85 C C -0.532 174.456 174.990 -0.003 0.000 1.083 85 C CA -0.406 58.608 59.018 -0.007 0.000 1.515 85 C CB -1.127 26.608 27.740 -0.009 0.000 1.869 85 C HN 0.670 nan 8.230 nan 0.000 0.413 86 L N 5.295 126.519 121.223 0.002 0.000 2.333 86 L HA 0.405 4.745 4.340 0.000 0.000 0.280 86 L C 0.830 177.718 176.870 0.030 0.000 1.004 86 L CA -0.400 54.448 54.840 0.014 0.000 0.820 86 L CB 1.665 43.733 42.059 0.014 0.000 1.247 86 L HN 0.509 nan 8.230 nan 0.000 0.416 87 D N 2.318 122.738 120.400 0.034 0.000 2.158 87 D HA -0.187 4.453 4.640 0.000 0.000 0.197 87 D C 1.902 178.251 176.300 0.083 0.000 0.995 87 D CA 1.664 55.692 54.000 0.046 0.000 0.846 87 D CB 0.132 40.953 40.800 0.036 0.000 0.941 87 D HN 0.684 nan 8.370 nan 0.000 0.456 88 I N -1.980 118.652 120.570 0.104 0.000 3.334 88 I HA 0.027 4.197 4.170 0.000 0.000 0.282 88 I C 0.517 176.799 176.117 0.275 0.000 1.313 88 I CA 0.231 61.648 61.300 0.194 0.000 1.396 88 I CB -0.212 37.900 38.000 0.186 0.000 1.054 88 I HN -0.163 nan 8.210 nan 0.000 0.495 92 K N 0.266 120.731 120.400 0.108 0.000 2.446 92 K HA 0.124 4.444 4.320 0.000 0.000 0.203 92 K C -0.037 176.638 176.600 0.125 0.000 1.027 92 K CA -0.437 55.900 56.287 0.084 0.000 1.166 92 K CB 0.648 33.183 32.500 0.059 0.000 0.869 92 K HN 0.262 nan 8.250 nan 0.000 0.504 93 W N 1.580 122.878 121.300 -0.005 0.000 2.218 93 W HA 0.192 4.852 4.660 0.000 0.000 0.326 93 W C -0.580 175.931 176.519 -0.015 0.000 1.276 93 W CA 0.424 57.767 57.345 -0.004 0.000 1.210 93 W CB 1.209 30.673 29.460 0.006 0.000 1.143 93 W HN -0.131 nan 8.180 nan 0.000 0.563 94 S N 5.406 120.457 115.700 -1.081 0.000 2.546 94 S HA 0.403 4.873 4.470 0.000 0.000 0.274 94 S C -1.992 171.850 174.600 -1.264 0.000 1.121 94 S CA -1.376 56.299 58.200 -0.874 0.000 0.887 94 S CB 2.152 65.077 63.200 -0.458 0.000 1.094 94 S HN 0.294 nan 8.310 nan 0.000 0.474 95 P HA 0.060 nan 4.420 nan 0.000 0.228 95 P C 1.104 178.160 177.300 -0.407 0.000 1.151 95 P CA 0.985 63.798 63.100 -0.478 0.000 0.770 95 P CB -0.009 31.547 31.700 -0.240 0.000 0.786 96 A N -0.840 121.742 122.820 -0.396 0.000 2.019 96 A HA -0.088 4.232 4.320 0.000 0.000 0.219 96 A C 1.153 178.565 177.584 -0.288 0.000 1.164 96 A CA 0.946 52.816 52.037 -0.277 0.000 0.644 96 A CB -1.153 17.710 19.000 -0.228 0.000 0.805 96 A HN 0.158 nan 8.150 nan 0.000 0.449 97 L N -0.591 120.343 121.223 -0.480 0.000 2.439 97 L HA 0.369 4.709 4.340 0.000 0.000 0.261 97 L C 0.285 177.047 176.870 -0.180 0.000 1.153 97 L CA -0.444 54.175 54.840 -0.368 0.000 0.808 97 L CB 0.629 42.388 42.059 -0.500 0.000 1.126 97 L HN 0.386 nan 8.230 nan 0.000 0.460 98 Q N 0.133 119.974 119.800 0.068 0.000 2.587 98 Q HA 0.394 4.734 4.340 0.000 0.000 0.293 98 Q C 0.801 176.959 176.000 0.264 0.000 1.083 98 Q CA -0.924 55.011 55.803 0.220 0.000 0.792 98 Q CB 2.377 31.178 28.738 0.106 0.000 1.484 98 Q HN 0.471 nan 8.270 nan 0.000 0.446 99 I N 0.389 121.072 120.570 0.189 0.000 2.194 99 I HA -0.325 3.845 4.170 0.000 0.000 0.246 99 I C 2.520 178.624 176.117 -0.021 0.000 1.093 99 I CA 1.448 62.744 61.300 -0.007 0.000 1.355 99 I CB -0.292 37.566 38.000 -0.237 0.000 1.046 99 I HN 0.595 nan 8.210 nan 0.000 0.413 100 R N 0.606 121.106 120.500 0.000 0.000 2.105 100 R HA -0.181 4.159 4.340 0.000 0.000 0.239 100 R C 2.220 178.530 176.300 0.016 0.000 1.135 100 R CA 2.164 58.263 56.100 -0.001 0.000 0.967 100 R CB -0.310 29.995 30.300 0.009 0.000 0.861 100 R HN 0.362 nan 8.270 nan 0.000 0.442 101 T N 0.032 114.614 114.554 0.047 0.000 2.746 101 T HA -0.092 4.258 4.350 0.000 0.000 0.267 101 T C 1.869 176.604 174.700 0.058 0.000 1.039 101 T CA 1.395 63.527 62.100 0.053 0.000 1.142 101 T CB -0.171 68.738 68.868 0.069 0.000 0.866 101 T HN 0.045 nan 8.240 nan 0.000 0.444 102 V N 1.691 121.649 119.914 0.073 0.000 2.307 102 V HA -0.074 4.046 4.120 0.000 0.000 0.245 102 V C 2.533 178.615 176.094 -0.020 0.000 1.045 102 V CA 1.363 63.686 62.300 0.039 0.000 1.024 102 V CB -0.805 31.028 31.823 0.017 0.000 0.651 102 V HN 0.424 nan 8.190 nan 0.000 0.449 103 L N -0.688 120.510 121.223 -0.042 0.000 2.083 103 L HA -0.161 4.179 4.340 0.000 0.000 0.209 103 L C 2.438 179.288 176.870 -0.033 0.000 1.083 103 L CA 1.411 56.214 54.840 -0.061 0.000 0.752 103 L CB -0.611 41.407 42.059 -0.067 0.000 0.899 103 L HN 0.284 nan 8.230 nan 0.000 0.433 104 L N -0.921 120.295 121.223 -0.012 0.000 2.131 104 L HA -0.194 4.146 4.340 0.000 0.000 0.210 104 L C 2.846 179.717 176.870 0.001 0.000 1.092 104 L CA 1.120 55.960 54.840 -0.000 0.000 0.759 104 L CB -0.387 41.677 42.059 0.007 0.000 0.903 104 L HN 0.224 nan 8.230 nan 0.000 0.435 105 S N 0.030 115.731 115.700 0.002 0.000 2.368 105 S HA -0.097 4.373 4.470 0.000 0.000 0.224 105 S C 1.960 176.554 174.600 -0.010 0.000 1.029 105 S CA 0.929 59.131 58.200 0.004 0.000 0.988 105 S CB -0.149 63.061 63.200 0.017 0.000 0.838 105 S HN 0.294 nan 8.310 nan 0.000 0.462 106 I N 1.282 121.836 120.570 -0.027 0.000 2.226 106 I HA -0.195 3.975 4.170 0.000 0.000 0.245 106 I C 2.801 178.903 176.117 -0.025 0.000 1.100 106 I CA 1.481 62.758 61.300 -0.038 0.000 1.374 106 I CB -0.438 37.506 38.000 -0.093 0.000 1.057 106 I HN 0.443 nan 8.210 nan 0.000 0.413 107 Q N 1.084 120.874 119.800 -0.016 0.000 2.096 107 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 107 Q C 2.324 178.332 176.000 0.014 0.000 0.982 107 Q CA 1.992 57.797 55.803 0.004 0.000 0.850 107 Q CB -0.097 28.649 28.738 0.014 0.000 0.901 107 Q HN 0.563 nan 8.270 nan 0.000 0.422 108 A N 0.549 123.377 122.820 0.012 0.000 1.969 108 A HA -0.151 4.169 4.320 0.000 0.000 0.218 108 A C 1.936 179.535 177.584 0.025 0.000 1.169 108 A CA 1.081 53.131 52.037 0.022 0.000 0.635 108 A CB -0.572 18.439 19.000 0.018 0.000 0.810 108 A HN 0.475 nan 8.150 nan 0.000 0.445 109 L N -0.099 121.125 121.223 0.001 0.000 2.083 109 L HA -0.070 4.270 4.340 0.000 0.000 0.209 109 L C 2.132 179.026 176.870 0.039 0.000 1.083 109 L CA 1.536 56.372 54.840 -0.007 0.000 0.752 109 L CB -0.451 41.561 42.059 -0.079 0.000 0.899 109 L HN 0.408 nan 8.230 nan 0.000 0.433 110 L N -1.350 119.859 121.223 -0.023 0.000 2.191 110 L HA -0.148 4.192 4.340 0.000 0.000 0.212 110 L C 2.217 179.220 176.870 0.222 0.000 1.103 110 L CA 1.139 55.994 54.840 0.025 0.000 0.769 110 L CB -0.654 41.337 42.059 -0.113 0.000 0.908 110 L HN 0.221 nan 8.230 nan 0.000 0.438 111 S N -1.607 114.178 115.700 0.142 0.000 2.458 111 S HA 0.036 4.506 4.470 0.000 0.000 0.223 111 S C 0.993 175.653 174.600 0.100 0.000 1.019 111 S CA 0.238 58.515 58.200 0.128 0.000 0.937 111 S CB 0.284 63.536 63.200 0.087 0.000 0.788 111 S HN 0.225 nan 8.310 nan 0.000 0.511 112 S N 2.882 118.637 115.700 0.092 0.000 2.130 112 S HA 0.380 4.850 4.470 0.000 0.000 0.165 112 S C -2.863 171.764 174.600 0.045 0.000 1.677 112 S CA -1.079 57.153 58.200 0.052 0.000 1.227 112 S CB 0.970 64.191 63.200 0.035 0.000 1.115 112 S HN 0.166 nan 8.310 nan 0.000 0.452 113 P HA 0.274 nan 4.420 nan 0.000 0.276 113 P C -0.502 176.710 177.300 -0.145 0.000 1.230 113 P CA -0.248 62.748 63.100 -0.174 0.000 0.776 113 P CB 0.567 31.911 31.700 -0.594 0.000 0.888 114 E N 4.518 124.648 120.200 -0.117 0.000 2.256 114 E HA 0.155 4.505 4.350 0.000 0.000 0.243 114 E C -1.819 174.713 176.600 -0.114 0.000 0.925 114 E CA -1.743 54.604 56.400 -0.087 0.000 0.748 114 E CB 1.242 30.919 29.700 -0.039 0.000 1.206 114 E HN 0.365 nan 8.360 nan 0.000 0.428 115 P HA -0.083 nan 4.420 nan 0.000 0.223 115 P C 0.491 177.762 177.300 -0.048 0.000 1.151 115 P CA 0.742 63.776 63.100 -0.109 0.000 0.787 115 P CB 0.617 32.284 31.700 -0.055 0.000 0.788 116 D N -0.182 120.198 120.400 -0.033 0.000 2.317 116 D HA -0.074 4.566 4.640 0.000 0.000 0.211 116 D C 0.306 176.595 176.300 -0.019 0.000 0.966 116 D CA 1.118 55.108 54.000 -0.017 0.000 0.876 116 D CB -0.219 40.575 40.800 -0.010 0.000 0.927 116 D HN 0.211 nan 8.370 nan 0.000 0.519 117 D N 0.684 121.067 120.400 -0.028 0.000 2.683 117 D HA 0.171 4.811 4.640 0.000 0.000 0.309 117 D C -2.551 173.730 176.300 -0.031 0.000 1.238 117 D CA -1.948 52.038 54.000 -0.023 0.000 0.936 117 D CB 1.000 41.790 40.800 -0.017 0.000 1.001 117 D HN -0.045 nan 8.370 nan 0.000 0.505 118 P HA 0.175 nan 4.420 nan 0.000 0.284 118 P C 0.063 177.343 177.300 -0.033 0.000 1.258 118 P CA -0.697 62.376 63.100 -0.044 0.000 0.824 118 P CB 2.175 33.850 31.700 -0.040 0.000 1.038 119 L N 0.473 121.672 121.223 -0.040 0.000 2.425 119 L HA 0.365 4.705 4.340 0.000 0.000 0.215 119 L C 0.292 177.143 176.870 -0.031 0.000 1.065 119 L CA 1.269 56.092 54.840 -0.030 0.000 0.842 119 L CB -0.132 41.909 42.059 -0.029 0.000 1.033 119 L HN 0.302 nan 8.230 nan 0.000 0.474 120 D N -1.034 119.337 120.400 -0.048 0.000 2.461 120 D HA 0.175 4.815 4.640 0.000 0.000 0.240 120 D C 0.528 176.805 176.300 -0.038 0.000 1.094 120 D CA 0.073 54.047 54.000 -0.044 0.000 0.868 120 D CB 1.701 42.459 40.800 -0.070 0.000 1.062 120 D HN -0.006 nan 8.370 nan 0.000 0.530 121 S N 2.971 118.662 115.700 -0.015 0.000 2.402 121 S HA -0.122 4.348 4.470 0.000 0.000 0.229 121 S C 1.699 176.308 174.600 0.015 0.000 1.021 121 S CA 0.735 58.935 58.200 -0.001 0.000 0.974 121 S CB 0.284 63.486 63.200 0.004 0.000 0.800 121 S HN 0.515 nan 8.310 nan 0.000 0.484 122 K N 1.011 121.422 120.400 0.018 0.000 2.001 122 K HA -0.060 4.260 4.320 0.000 0.000 0.208 122 K C 1.941 178.578 176.600 0.062 0.000 1.048 122 K CA 1.306 57.617 56.287 0.040 0.000 0.932 122 K CB -0.264 32.263 32.500 0.046 0.000 0.715 122 K HN 0.134 nan 8.250 nan 0.000 0.437 123 V N 1.336 121.253 119.914 0.005 0.000 2.332 123 V HA -0.270 3.850 4.120 0.000 0.000 0.248 123 V C 2.384 178.545 176.094 0.112 0.000 1.055 123 V CA 2.029 64.296 62.300 -0.055 0.000 1.038 123 V CB -0.721 30.888 31.823 -0.358 0.000 0.651 123 V HN 0.488 nan 8.190 nan 0.000 0.450 124 A N -0.707 122.137 122.820 0.039 0.000 1.902 124 A HA -0.268 4.052 4.320 0.000 0.000 0.217 124 A C 2.305 179.967 177.584 0.129 0.000 1.181 124 A CA 1.918 53.987 52.037 0.054 0.000 0.623 124 A CB -0.518 18.471 19.000 -0.018 0.000 0.818 124 A HN 0.589 nan 8.150 nan 0.000 0.443 125 E N -1.184 119.082 120.200 0.110 0.000 2.153 125 E HA -0.256 4.094 4.350 0.000 0.000 0.194 125 E C 1.844 178.545 176.600 0.167 0.000 0.988 125 E CA 1.132 57.597 56.400 0.108 0.000 0.811 125 E CB -0.269 29.476 29.700 0.074 0.000 0.746 125 E HN 0.894 nan 8.360 nan 0.000 0.466 126 H N -1.301 117.812 119.070 0.072 0.000 2.321 126 H HA -0.131 4.425 4.556 0.000 0.000 0.300 126 H C 1.826 177.145 175.328 -0.015 0.000 1.087 126 H CA 1.295 57.361 56.048 0.031 0.000 1.319 126 H CB -0.004 29.794 29.762 0.059 0.000 1.379 126 H HN 0.175 nan 8.280 nan 0.000 0.501 127 F N 1.101 121.030 119.950 -0.035 0.000 2.216 127 F HA -0.115 4.412 4.527 0.000 0.000 0.300 127 F C 2.546 178.310 175.800 -0.059 0.000 1.085 127 F CA 1.151 59.081 58.000 -0.117 0.000 1.326 127 F CB 0.051 38.964 39.000 -0.146 0.000 1.027 127 F HN 0.083 nan 8.300 nan 0.000 0.497 128 K N -0.573 119.914 120.400 0.145 0.000 2.098 128 K HA -0.090 4.230 4.320 0.000 0.000 0.203 128 K C 2.124 178.758 176.600 0.057 0.000 1.051 128 K CA 0.769 57.105 56.287 0.083 0.000 0.957 128 K CB -0.123 32.417 32.500 0.066 0.000 0.738 128 K HN 0.168 nan 8.250 nan 0.000 0.447 129 Q N 0.320 120.161 119.800 0.069 0.000 2.123 129 Q HA -0.066 4.274 4.340 0.000 0.000 0.199 129 Q C 0.098 176.124 176.000 0.043 0.000 0.966 129 Q CA 1.049 56.886 55.803 0.057 0.000 0.845 129 Q CB 0.261 29.041 28.738 0.070 0.000 0.907 129 Q HN 0.149 nan 8.270 nan 0.000 0.439 130 D N -0.384 120.039 120.400 0.038 0.000 2.381 130 D HA 0.112 4.752 4.640 0.000 0.000 0.245 130 D C 0.270 176.484 176.300 -0.145 0.000 1.297 130 D CA -0.068 53.924 54.000 -0.012 0.000 0.931 130 D CB 0.736 41.566 40.800 0.051 0.000 1.334 130 D HN -0.109 nan 8.370 nan 0.000 0.535 131 K N 1.842 122.174 120.400 -0.113 0.000 2.032 131 K HA -0.136 4.184 4.320 0.000 0.000 0.209 131 K C 1.437 177.910 176.600 -0.211 0.000 1.048 131 K CA 1.096 57.292 56.287 -0.150 0.000 0.927 131 K CB 0.260 32.742 32.500 -0.029 0.000 0.712 131 K HN 0.213 nan 8.250 nan 0.000 0.441 132 N N 1.290 119.911 118.700 -0.132 0.000 2.069 132 N HA -0.206 4.534 4.740 0.000 0.000 0.191 132 N C 1.509 176.936 175.510 -0.138 0.000 1.031 132 N CA 1.829 54.812 53.050 -0.112 0.000 0.852 132 N CB -0.557 37.883 38.487 -0.079 0.000 1.018 132 N HN 0.332 nan 8.380 nan 0.000 0.423 133 D N 0.308 120.619 120.400 -0.147 0.000 2.144 133 D HA 0.024 4.664 4.640 0.000 0.000 0.200 133 D C 1.777 177.919 176.300 -0.264 0.000 0.978 133 D CA 1.101 55.047 54.000 -0.091 0.000 0.833 133 D CB -0.064 40.766 40.800 0.049 0.000 0.961 133 D HN 0.257 nan 8.370 nan 0.000 0.470 134 A N 0.341 122.719 122.820 -0.737 0.000 1.898 134 A HA -0.163 4.157 4.320 0.000 0.000 0.216 134 A C 2.084 179.209 177.584 -0.765 0.000 1.181 134 A CA 1.458 52.743 52.037 -1.253 0.000 0.620 134 A CB -0.563 17.203 19.000 -2.056 0.000 0.819 134 A HN 0.281 nan 8.150 nan 0.000 0.442 135 E N -1.565 118.332 120.200 -0.505 0.000 2.106 135 E HA -0.201 4.149 4.350 0.000 0.000 0.192 135 E C 1.904 178.419 176.600 -0.142 0.000 0.984 135 E CA 1.167 57.436 56.400 -0.219 0.000 0.806 135 E CB -0.242 29.385 29.700 -0.122 0.000 0.750 135 E HN 0.863 nan 8.360 nan 0.000 0.458 136 H N 0.556 119.503 119.070 -0.205 0.000 2.321 136 H HA -0.105 4.451 4.556 0.000 0.000 0.300 136 H C 1.960 177.208 175.328 -0.133 0.000 1.087 136 H CA 1.722 57.689 56.048 -0.135 0.000 1.319 136 H CB -0.189 29.507 29.762 -0.109 0.000 1.379 136 H HN -0.071 nan 8.280 nan 0.000 0.501 137 V N 0.727 120.492 119.914 -0.248 0.000 2.343 137 V HA -0.272 3.848 4.120 0.000 0.000 0.247 137 V C 2.733 178.601 176.094 -0.377 0.000 1.051 137 V CA 1.732 63.802 62.300 -0.383 0.000 1.036 137 V CB -1.281 30.174 31.823 -0.615 0.000 0.654 137 V HN 0.705 nan 8.190 nan 0.000 0.451 138 A N -0.364 122.281 122.820 -0.291 0.000 1.933 138 A HA -0.245 4.075 4.320 0.000 0.000 0.218 138 A C 2.400 180.027 177.584 0.072 0.000 1.175 138 A CA 1.970 54.006 52.037 -0.003 0.000 0.628 138 A CB -0.537 18.544 19.000 0.135 0.000 0.814 138 A HN 0.475 nan 8.150 nan 0.000 0.444 139 R N -0.658 119.805 120.500 -0.062 0.000 2.092 139 R HA -0.115 4.225 4.340 0.000 0.000 0.231 139 R C 2.355 178.660 176.300 0.008 0.000 1.119 139 R CA 1.558 57.637 56.100 -0.035 0.000 0.970 139 R CB -0.196 30.053 30.300 -0.084 0.000 0.864 139 R HN 0.705 nan 8.270 nan 0.000 0.440 140 Q N -1.197 118.574 119.800 -0.049 0.000 2.083 140 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 140 Q C 1.654 177.729 176.000 0.125 0.000 0.969 140 Q CA 1.384 57.174 55.803 -0.022 0.000 0.838 140 Q CB -0.101 28.573 28.738 -0.105 0.000 0.900 140 Q HN 0.365 nan 8.270 nan 0.000 0.436 141 W N 1.505 122.804 121.300 -0.002 0.000 2.338 141 W HA -0.185 4.475 4.660 0.000 0.000 0.304 141 W C 2.058 178.703 176.519 0.210 0.000 1.212 141 W CA 1.336 58.796 57.345 0.192 0.000 1.264 141 W CB -0.905 28.802 29.460 0.411 0.000 1.142 141 W HN 0.241 nan 8.180 nan 0.000 0.512 142 N N 0.481 119.451 118.700 0.451 0.000 2.104 142 N HA -0.222 4.518 4.740 0.000 0.000 0.190 142 N C 1.758 177.341 175.510 0.122 0.000 1.024 142 N CA 2.045 55.297 53.050 0.336 0.000 0.853 142 N CB -0.413 38.287 38.487 0.355 0.000 1.008 142 N HN 0.092 nan 8.380 nan 0.000 0.424 143 K N -0.125 120.308 120.400 0.055 0.000 2.057 143 K HA -0.073 4.247 4.320 0.000 0.000 0.207 143 K C 2.046 178.588 176.600 -0.097 0.000 1.049 143 K CA 1.208 57.481 56.287 -0.023 0.000 0.931 143 K CB -0.184 32.292 32.500 -0.040 0.000 0.714 143 K HN 0.320 nan 8.250 nan 0.000 0.440 144 I N -0.372 120.070 120.570 -0.214 0.000 2.703 144 I HA -0.154 4.016 4.170 0.000 0.000 0.259 144 I C 1.012 176.902 176.117 -0.379 0.000 1.151 144 I CA 0.646 61.714 61.300 -0.386 0.000 1.470 144 I CB 0.273 37.899 38.000 -0.624 0.000 1.112 144 I HN 0.163 nan 8.210 nan 0.000 0.437 145 Y N 0.181 120.447 120.300 -0.057 0.000 2.509 145 Y HA 0.387 4.937 4.550 0.000 0.000 0.270 145 Y C 1.610 177.452 175.900 -0.095 0.000 1.103 145 Y CA 0.257 58.314 58.100 -0.071 0.000 1.278 145 Y CB -0.020 38.406 38.460 -0.057 0.000 1.087 145 Y HN 0.109 nan 8.280 nan 0.000 0.542 146 A N -0.255 122.559 122.820 -0.010 0.000 2.749 146 A HA 0.386 4.706 4.320 0.000 0.000 0.299 146 A C 1.433 178.949 177.584 -0.113 0.000 1.105 146 A CA 0.460 52.380 52.037 -0.195 0.000 0.987 146 A CB -1.520 17.110 19.000 -0.617 0.000 1.180 146 A HN 0.360 nan 8.150 nan 0.000 0.528 147 N N 0.332 118.996 118.700 -0.059 0.000 2.039 147 N HA 0.060 4.800 4.740 0.000 0.000 0.193 147 N C 0.795 176.287 175.510 -0.029 0.000 1.044 147 N CA 1.737 54.763 53.050 -0.039 0.000 0.847 147 N CB -0.450 38.014 38.487 -0.038 0.000 1.030 147 N HN 1.231 nan 8.380 nan 0.000 0.422 148 N N 0.025 118.707 118.700 -0.029 0.000 2.664 148 N HA 0.541 5.281 4.740 0.000 0.000 0.268 148 N C -0.323 175.177 175.510 -0.017 0.000 1.222 148 N CA -0.013 53.027 53.050 -0.017 0.000 0.805 148 N CB 0.231 38.713 38.487 -0.009 0.000 1.399 148 N HN 0.640 nan 8.380 nan 0.000 0.547 149 N N 0.000 118.688 118.700 -0.020 0.000 1.763 149 N HA 0.000 4.740 4.740 0.000 0.000 0.220 149 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 149 N CB 0.000 38.488 38.487 0.001 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667