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 3mmh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHALHFSASD KAALYREVLP QIESVVADET DWVANLANTA AVLKEAFGWF DATA SEQUENCE WVGFYLVDTR SDELVLAPFQ GPLAcTRIPF GRGVCGQAWA KGGTVVVGDV DATA SEQUENCE DAHPDHIAcS SLSRSEIVVP LFSDGRCIGV LDADSEHLAQ FDETDALYLG DATA SEQUENCE ELAKILEKRF EASRQAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 H N 0.948 120.020 119.070 0.002 0.000 2.629 2 H HA 0.810 5.368 4.556 0.003 0.000 0.357 2 H C -0.600 174.730 175.328 0.004 0.000 1.121 2 H CA 0.034 56.084 56.048 0.004 0.000 1.406 2 H CB 1.218 30.981 29.762 0.000 0.000 1.456 2 H HN 0.764 nan 8.280 nan 0.000 0.579 3 A N 3.404 126.304 122.820 0.134 0.000 2.549 3 A HA 0.492 4.813 4.320 0.003 0.000 0.297 3 A C -1.358 176.271 177.584 0.075 0.000 1.061 3 A CA -0.700 51.387 52.037 0.083 0.000 0.690 3 A CB 1.704 20.739 19.000 0.058 0.000 1.287 3 A HN 0.508 nan 8.150 nan 0.000 0.402 4 L N 2.883 124.141 121.223 0.058 0.000 2.333 4 L HA 0.461 4.803 4.340 0.003 0.000 0.280 4 L C -0.754 176.162 176.870 0.076 0.000 1.004 4 L CA -0.511 54.337 54.840 0.014 0.000 0.820 4 L CB 1.747 43.815 42.059 0.014 0.000 1.247 4 L HN 1.081 nan 8.230 nan 0.000 0.416 5 H N 1.785 120.900 119.070 0.077 0.000 2.467 5 H HA 0.600 5.158 4.556 0.003 0.000 0.326 5 H C -0.993 174.389 175.328 0.089 0.000 1.094 5 H CA -0.887 55.167 56.048 0.010 0.000 1.253 5 H CB 1.072 30.808 29.762 -0.043 0.000 1.439 5 H HN 0.356 nan 8.280 nan 0.000 0.479 6 F N 1.673 121.624 119.950 0.002 0.000 2.659 6 F HA 0.433 4.961 4.527 0.002 0.000 0.342 6 F C -0.021 175.749 175.800 -0.051 0.000 1.168 6 F CA -0.785 57.184 58.000 -0.053 0.000 1.003 6 F CB 1.531 40.409 39.000 -0.203 0.000 1.267 6 F HN 0.623 nan 8.300 nan 0.000 0.463 7 S N 1.910 117.604 115.700 -0.009 0.000 2.523 7 S HA 0.628 5.100 4.470 0.003 0.000 0.217 7 S C 0.595 175.171 174.600 -0.040 0.000 0.996 7 S CA 0.224 58.368 58.200 -0.093 0.000 0.921 7 S CB 0.120 63.275 63.200 -0.076 0.000 0.829 7 S HN 0.917 nan 8.310 nan 0.000 0.495 8 A N 1.823 124.645 122.820 0.003 0.000 2.309 8 A HA 0.693 5.015 4.320 0.003 0.000 0.298 8 A C 1.108 178.687 177.584 -0.008 0.000 1.165 8 A CA -0.102 51.935 52.037 -0.000 0.000 0.821 8 A CB 0.977 19.981 19.000 0.008 0.000 1.102 8 A HN 0.493 nan 8.150 nan 0.000 0.500 9 S N 1.061 116.760 115.700 -0.002 0.000 2.470 9 S HA 0.034 4.505 4.470 0.003 0.000 0.222 9 S C 0.409 175.018 174.600 0.016 0.000 1.024 9 S CA 0.686 58.887 58.200 0.001 0.000 0.931 9 S CB -0.392 62.809 63.200 0.002 0.000 0.791 9 S HN 0.808 nan 8.310 nan 0.000 0.513 10 D N 1.305 121.724 120.400 0.031 0.000 2.255 10 D HA 0.276 4.917 4.640 0.003 0.000 0.249 10 D C 1.043 177.397 176.300 0.090 0.000 1.078 10 D CA -0.550 53.488 54.000 0.064 0.000 0.896 10 D CB 1.132 41.974 40.800 0.071 0.000 1.194 10 D HN 0.043 nan 8.370 nan 0.000 0.429 11 K N 2.865 123.353 120.400 0.147 0.000 2.001 11 K HA -0.270 4.051 4.320 0.003 0.000 0.214 11 K C 1.741 178.531 176.600 0.317 0.000 1.050 11 K CA 1.608 58.042 56.287 0.246 0.000 0.934 11 K CB -0.339 32.353 32.500 0.319 0.000 0.718 11 K HN 0.569 nan 8.250 nan 0.000 0.443 12 A N 0.956 123.966 122.820 0.318 0.000 1.908 12 A HA -0.128 4.194 4.320 0.003 0.000 0.218 12 A C 2.345 180.012 177.584 0.139 0.000 1.181 12 A CA 2.109 54.348 52.037 0.336 0.000 0.627 12 A CB -0.852 18.365 19.000 0.363 0.000 0.818 12 A HN 0.544 nan 8.150 nan 0.000 0.445 13 A N -0.772 122.114 122.820 0.111 0.000 1.972 13 A HA -0.033 4.289 4.320 0.003 0.000 0.219 13 A C 2.107 179.695 177.584 0.006 0.000 1.169 13 A CA 1.736 53.803 52.037 0.050 0.000 0.635 13 A CB -0.534 18.497 19.000 0.050 0.000 0.810 13 A HN 0.643 nan 8.150 nan 0.000 0.446 14 L N -1.621 119.594 121.223 -0.013 0.000 2.056 14 L HA -0.087 4.255 4.340 0.003 0.000 0.207 14 L C 2.238 179.038 176.870 -0.117 0.000 1.078 14 L CA 1.815 56.578 54.840 -0.128 0.000 0.749 14 L CB -0.940 40.935 42.059 -0.307 0.000 0.901 14 L HN 0.450 nan 8.230 nan 0.000 0.433 15 Y N 0.250 120.533 120.300 -0.029 0.000 2.128 15 Y HA -0.241 4.310 4.550 0.003 0.000 0.284 15 Y C 2.732 178.462 175.900 -0.282 0.000 1.154 15 Y CA 1.907 59.922 58.100 -0.142 0.000 1.149 15 Y CB -0.437 37.720 38.460 -0.504 0.000 0.976 15 Y HN 0.169 nan 8.280 nan 0.000 0.505 16 R N -0.238 120.151 120.500 -0.184 0.000 2.148 16 R HA -0.171 4.171 4.340 0.003 0.000 0.227 16 R C 2.124 178.427 176.300 0.006 0.000 1.103 16 R CA 1.373 57.417 56.100 -0.093 0.000 0.983 16 R CB -0.221 30.058 30.300 -0.036 0.000 0.874 16 R HN 0.479 nan 8.270 nan 0.000 0.451 17 E N 0.468 120.672 120.200 0.006 0.000 2.076 17 E HA -0.104 4.247 4.350 0.003 0.000 0.190 17 E C 1.736 178.328 176.600 -0.013 0.000 0.979 17 E CA 0.805 57.226 56.400 0.034 0.000 0.807 17 E CB 0.322 30.056 29.700 0.056 0.000 0.761 17 E HN 0.066 nan 8.360 nan 0.000 0.454 18 V N 0.864 120.760 119.914 -0.031 0.000 2.407 18 V HA -0.176 3.945 4.120 0.003 0.000 0.245 18 V C 2.257 178.372 176.094 0.036 0.000 1.041 18 V CA 0.809 63.085 62.300 -0.040 0.000 1.040 18 V CB -0.269 31.512 31.823 -0.070 0.000 0.671 18 V HN 0.260 nan 8.190 nan 0.000 0.455 19 L N 0.200 121.484 121.223 0.101 0.000 2.042 19 L HA -0.081 4.261 4.340 0.003 0.000 0.210 19 L C -0.060 176.863 176.870 0.089 0.000 1.076 19 L CA 2.413 57.332 54.840 0.133 0.000 0.749 19 L CB -1.948 40.220 42.059 0.180 0.000 0.893 19 L HN 0.317 nan 8.230 nan 0.000 0.432 20 P HA -0.151 nan 4.420 nan 0.000 0.219 20 P C 1.578 178.900 177.300 0.035 0.000 1.150 20 P CA 1.116 64.252 63.100 0.061 0.000 0.814 20 P CB 0.014 31.754 31.700 0.067 0.000 0.787 21 Q N -0.669 119.131 119.800 0.000 0.000 2.046 21 Q HA -0.110 4.231 4.340 0.003 0.000 0.200 21 Q C 2.185 178.169 176.000 -0.026 0.000 0.975 21 Q CA 1.212 56.996 55.803 -0.031 0.000 0.836 21 Q CB -0.615 28.057 28.738 -0.110 0.000 0.896 21 Q HN 0.277 nan 8.270 nan 0.000 0.428 22 I N 0.843 121.410 120.570 -0.006 0.000 2.163 22 I HA -0.313 3.858 4.170 0.003 0.000 0.243 22 I C 2.498 178.619 176.117 0.007 0.000 1.085 22 I CA 1.347 62.649 61.300 0.004 0.000 1.347 22 I CB -0.397 37.635 38.000 0.054 0.000 1.044 22 I HN 0.315 nan 8.210 nan 0.000 0.408 23 E N 0.557 120.779 120.200 0.037 0.000 2.070 23 E HA -0.298 4.054 4.350 0.003 0.000 0.197 23 E C 2.292 178.903 176.600 0.019 0.000 1.004 23 E CA 1.878 58.304 56.400 0.044 0.000 0.805 23 E CB -0.038 29.700 29.700 0.064 0.000 0.744 23 E HN 0.359 nan 8.360 nan 0.000 0.451 24 S N -0.659 115.048 115.700 0.011 0.000 2.368 24 S HA -0.105 4.367 4.470 0.003 0.000 0.224 24 S C 2.017 176.557 174.600 -0.099 0.000 1.029 24 S CA 1.132 59.339 58.200 0.011 0.000 0.988 24 S CB -0.110 63.124 63.200 0.056 0.000 0.838 24 S HN 0.215 nan 8.310 nan 0.000 0.462 25 V N 2.114 121.904 119.914 -0.207 0.000 2.427 25 V HA -0.098 4.023 4.120 0.003 0.000 0.248 25 V C 2.483 178.431 176.094 -0.243 0.000 1.051 25 V CA 1.729 63.769 62.300 -0.432 0.000 1.048 25 V CB -0.429 31.207 31.823 -0.312 0.000 0.666 25 V HN 0.692 nan 8.190 nan 0.000 0.456 26 V N -1.962 117.890 119.914 -0.103 0.000 3.406 26 V HA 0.251 4.372 4.120 0.003 0.000 0.263 26 V C 2.197 178.291 176.094 0.000 0.000 1.172 26 V CA 1.202 63.480 62.300 -0.036 0.000 1.140 26 V CB -0.516 31.312 31.823 0.008 0.000 0.784 26 V HN 0.319 nan 8.190 nan 0.000 0.467 27 A N 0.449 123.269 122.820 -0.001 0.000 2.066 27 A HA -0.119 4.203 4.320 0.003 0.000 0.218 27 A C 1.822 179.425 177.584 0.032 0.000 1.157 27 A CA 1.640 53.693 52.037 0.027 0.000 0.670 27 A CB -0.545 18.477 19.000 0.037 0.000 0.804 27 A HN 0.554 nan 8.150 nan 0.000 0.453 28 D N -0.883 119.532 120.400 0.026 0.000 2.328 28 D HA 0.173 4.814 4.640 0.003 0.000 0.221 28 D C -0.058 176.267 176.300 0.043 0.000 1.072 28 D CA 0.267 54.303 54.000 0.060 0.000 0.850 28 D CB 0.171 41.056 40.800 0.142 0.000 0.922 28 D HN 0.387 nan 8.370 nan 0.000 0.516 29 E N -1.639 118.577 120.200 0.027 0.000 2.335 29 E HA 0.223 4.575 4.350 0.003 0.000 0.280 29 E C 0.470 177.090 176.600 0.033 0.000 0.918 29 E CA -0.363 56.053 56.400 0.026 0.000 0.765 29 E CB 1.059 30.768 29.700 0.014 0.000 1.218 29 E HN -0.102 nan 8.360 nan 0.000 0.425 30 T N 0.134 114.706 114.554 0.029 0.000 3.051 30 T HA 0.137 4.488 4.350 0.003 0.000 0.255 30 T C 0.542 175.274 174.700 0.054 0.000 1.085 30 T CA 0.353 62.469 62.100 0.028 0.000 1.109 30 T CB -0.194 68.675 68.868 0.000 0.000 0.921 30 T HN 0.412 nan 8.240 nan 0.000 0.488 31 D N 0.463 120.898 120.400 0.057 0.000 2.417 31 D HA 0.043 4.684 4.640 0.003 0.000 0.250 31 D C 0.664 177.061 176.300 0.162 0.000 1.166 31 D CA -0.455 53.595 54.000 0.083 0.000 0.881 31 D CB 0.260 41.087 40.800 0.045 0.000 1.164 31 D HN 0.378 nan 8.370 nan 0.000 0.467 32 W N 4.219 125.497 121.300 -0.038 0.000 2.379 32 W HA -0.196 4.466 4.660 0.003 0.000 0.307 32 W C 1.143 177.623 176.519 -0.065 0.000 1.200 32 W CA 0.302 57.630 57.345 -0.029 0.000 1.297 32 W CB -0.041 29.440 29.460 0.035 0.000 1.140 32 W HN 0.299 nan 8.180 nan 0.000 0.507 33 V N 1.816 121.717 119.914 -0.021 0.000 2.332 33 V HA -0.327 3.795 4.120 0.003 0.000 0.248 33 V C 2.678 178.663 176.094 -0.181 0.000 1.055 33 V CA 2.276 64.462 62.300 -0.190 0.000 1.038 33 V CB -1.622 30.153 31.823 -0.080 0.000 0.651 33 V HN 0.333 nan 8.190 nan 0.000 0.450 34 A N 0.298 123.065 122.820 -0.089 0.000 1.883 34 A HA -0.257 4.065 4.320 0.003 0.000 0.217 34 A C 2.084 179.598 177.584 -0.116 0.000 1.186 34 A CA 2.201 54.189 52.037 -0.083 0.000 0.624 34 A CB -0.687 18.291 19.000 -0.036 0.000 0.822 34 A HN 0.587 nan 8.150 nan 0.000 0.444 35 N N 0.051 118.682 118.700 -0.115 0.000 2.142 35 N HA -0.061 4.680 4.740 0.003 0.000 0.186 35 N C 1.678 177.026 175.510 -0.270 0.000 1.023 35 N CA 1.267 54.239 53.050 -0.130 0.000 0.852 35 N CB -0.482 37.993 38.487 -0.020 0.000 0.998 35 N HN 0.520 nan 8.380 nan 0.000 0.424 36 L N 0.555 121.466 121.223 -0.520 0.000 2.046 36 L HA -0.117 4.224 4.340 0.003 0.000 0.208 36 L C 2.411 179.120 176.870 -0.267 0.000 1.077 36 L CA 1.155 55.562 54.840 -0.721 0.000 0.747 36 L CB -0.529 40.856 42.059 -1.123 0.000 0.896 36 L HN 0.107 nan 8.230 nan 0.000 0.432 37 A N 0.188 122.880 122.820 -0.212 0.000 1.877 37 A HA -0.215 4.107 4.320 0.003 0.000 0.216 37 A C 2.083 179.609 177.584 -0.096 0.000 1.186 37 A CA 1.951 53.909 52.037 -0.132 0.000 0.620 37 A CB -0.565 18.352 19.000 -0.139 0.000 0.822 37 A HN 0.403 nan 8.150 nan 0.000 0.443 38 N N -0.482 118.160 118.700 -0.096 0.000 2.244 38 N HA -0.081 4.661 4.740 0.003 0.000 0.183 38 N C 1.704 177.186 175.510 -0.046 0.000 1.016 38 N CA 1.675 54.680 53.050 -0.075 0.000 0.866 38 N CB -0.583 37.855 38.487 -0.081 0.000 0.980 38 N HN 0.502 nan 8.380 nan 0.000 0.430 39 T N 0.633 115.174 114.554 -0.022 0.000 2.746 39 T HA -0.072 4.280 4.350 0.003 0.000 0.267 39 T C 1.888 176.649 174.700 0.102 0.000 1.039 39 T CA 1.433 63.570 62.100 0.062 0.000 1.142 39 T CB -0.246 68.695 68.868 0.123 0.000 0.866 39 T HN 0.320 nan 8.240 nan 0.000 0.444 40 A N 1.107 123.999 122.820 0.120 0.000 1.968 40 A HA 0.340 4.662 4.320 0.003 0.000 0.217 40 A C 2.598 180.160 177.584 -0.036 0.000 1.169 40 A CA 1.478 53.550 52.037 0.057 0.000 0.638 40 A CB -0.887 18.126 19.000 0.022 0.000 0.812 40 A HN 0.484 nan 8.150 nan 0.000 0.446 41 A N -0.328 122.455 122.820 -0.061 0.000 1.902 41 A HA -0.022 4.300 4.320 0.003 0.000 0.217 41 A C 2.204 179.730 177.584 -0.098 0.000 1.181 41 A CA 1.849 53.831 52.037 -0.091 0.000 0.623 41 A CB -0.885 18.061 19.000 -0.089 0.000 0.818 41 A HN 0.368 nan 8.150 nan 0.000 0.443 42 V N 0.130 119.997 119.914 -0.078 0.000 2.307 42 V HA -0.243 3.879 4.120 0.003 0.000 0.245 42 V C 2.566 178.570 176.094 -0.149 0.000 1.045 42 V CA 1.893 64.125 62.300 -0.115 0.000 1.024 42 V CB -0.818 30.960 31.823 -0.075 0.000 0.651 42 V HN 0.562 nan 8.190 nan 0.000 0.449 43 L N -0.136 121.060 121.223 -0.046 0.000 2.046 43 L HA -0.215 4.126 4.340 0.003 0.000 0.208 43 L C 2.594 179.375 176.870 -0.147 0.000 1.077 43 L CA 1.834 56.666 54.840 -0.013 0.000 0.747 43 L CB -0.610 41.549 42.059 0.166 0.000 0.896 43 L HN 0.289 nan 8.230 nan 0.000 0.432 44 K N 0.613 120.950 120.400 -0.105 0.000 2.057 44 K HA -0.226 4.095 4.320 0.003 0.000 0.207 44 K C 2.022 178.490 176.600 -0.221 0.000 1.049 44 K CA 1.587 57.804 56.287 -0.116 0.000 0.931 44 K CB -0.110 32.332 32.500 -0.096 0.000 0.714 44 K HN 0.256 nan 8.250 nan 0.000 0.440 45 E N -0.802 119.240 120.200 -0.263 0.000 2.072 45 E HA -0.157 4.195 4.350 0.003 0.000 0.191 45 E C 1.728 177.924 176.600 -0.672 0.000 0.985 45 E CA 1.074 57.267 56.400 -0.345 0.000 0.801 45 E CB -0.162 29.372 29.700 -0.276 0.000 0.750 45 E HN 0.403 nan 8.360 nan 0.000 0.452 46 A N -0.164 122.131 122.820 -0.875 0.000 1.872 46 A HA -0.080 4.242 4.320 0.003 0.000 0.214 46 A C 1.684 178.581 177.584 -1.145 0.000 1.187 46 A CA 1.075 52.306 52.037 -1.343 0.000 0.614 46 A CB -0.444 17.828 19.000 -1.213 0.000 0.826 46 A HN 0.332 nan 8.150 nan 0.000 0.442 47 F N -1.391 118.075 119.950 -0.806 0.000 2.678 47 F HA 0.349 4.877 4.527 0.002 0.000 0.291 47 F C 1.896 177.291 175.800 -0.675 0.000 1.123 47 F CA 0.549 57.986 58.000 -0.939 0.000 1.395 47 F CB 0.111 37.968 39.000 -1.905 0.000 1.121 47 F HN 0.359 nan 8.300 nan 0.000 0.592 48 G N -0.246 108.362 108.800 -0.320 0.000 2.168 48 G HA2 -0.278 3.683 3.960 0.003 0.000 0.257 48 G HA3 -0.278 3.683 3.960 0.003 0.000 0.257 48 G C 0.135 175.096 174.900 0.102 0.000 0.997 48 G CA -0.280 44.766 45.100 -0.090 0.000 0.708 48 G HN 0.136 nan 8.290 nan 0.000 0.520 49 W N -0.690 120.711 121.300 0.169 0.000 2.148 49 W HA 0.433 5.094 4.660 0.002 0.000 0.347 49 W C 1.373 178.030 176.519 0.230 0.000 1.288 49 W CA -0.597 56.882 57.345 0.223 0.000 1.252 49 W CB -0.295 29.336 29.460 0.286 0.000 1.156 49 W HN 0.046 nan 8.180 nan 0.000 0.580 50 F N 1.447 121.612 119.950 0.359 0.000 2.126 50 F HA -0.123 4.405 4.527 0.002 0.000 0.299 50 F C 0.357 176.370 175.800 0.354 0.000 1.096 50 F CA 1.320 59.480 58.000 0.266 0.000 1.255 50 F CB -0.061 39.056 39.000 0.195 0.000 0.997 50 F HN 0.233 nan 8.300 nan 0.000 0.479 51 W N -0.049 121.335 121.300 0.141 0.000 3.274 51 W HA 0.515 5.176 4.660 0.002 0.000 0.327 51 W C -1.896 174.696 176.519 0.122 0.000 1.172 51 W CA -1.153 56.199 57.345 0.013 0.000 1.217 51 W CB 1.492 30.922 29.460 -0.051 0.000 1.376 51 W HN -0.212 nan 8.180 nan 0.000 0.507 52 V N 6.411 126.260 119.914 -0.109 0.000 2.817 52 V HA 0.950 5.072 4.120 0.003 0.000 0.303 52 V C -0.468 175.332 176.094 -0.491 0.000 1.151 52 V CA 0.447 62.715 62.300 -0.053 0.000 0.929 52 V CB 1.303 33.264 31.823 0.230 0.000 1.030 52 V HN 1.146 nan 8.190 nan 0.000 0.427 53 G N 4.687 113.210 108.800 -0.462 0.000 2.335 53 G HA2 0.506 4.468 3.960 0.003 0.000 0.291 53 G HA3 0.506 4.468 3.960 0.003 0.000 0.291 53 G C -2.012 172.526 174.900 -0.603 0.000 1.261 53 G CA -0.395 44.372 45.100 -0.554 0.000 0.871 53 G HN 0.750 nan 8.290 nan 0.000 0.491 54 F N -0.525 119.433 119.950 0.014 0.000 2.576 54 F HA 0.766 5.294 4.527 0.003 0.000 0.313 54 F C -0.800 174.956 175.800 -0.073 0.000 1.078 54 F CA -0.710 57.291 58.000 0.003 0.000 0.921 54 F CB 2.360 41.285 39.000 -0.124 0.000 1.232 54 F HN 0.403 nan 8.300 nan 0.000 0.459 55 Y N 2.070 122.469 120.300 0.166 0.000 2.446 55 Y HA 0.714 5.266 4.550 0.002 0.000 0.345 55 Y C -0.663 175.240 175.900 0.006 0.000 0.984 55 Y CA -0.986 57.153 58.100 0.066 0.000 1.058 55 Y CB 1.875 40.330 38.460 -0.008 0.000 1.220 55 Y HN 0.282 nan 8.280 nan 0.000 0.455 56 L N 2.984 124.277 121.223 0.118 0.000 2.346 56 L HA 0.558 4.900 4.340 0.003 0.000 0.274 56 L C -0.727 176.100 176.870 -0.071 0.000 1.007 56 L CA -1.344 53.506 54.840 0.017 0.000 0.818 56 L CB 1.815 43.922 42.059 0.079 0.000 1.284 56 L HN 0.318 nan 8.230 nan 0.000 0.424 57 V N 1.257 121.036 119.914 -0.225 0.000 2.529 57 V HA -0.015 4.106 4.120 0.003 0.000 0.292 57 V C -0.068 175.977 176.094 -0.081 0.000 1.028 57 V CA 0.163 62.274 62.300 -0.315 0.000 1.074 57 V CB 0.986 32.502 31.823 -0.511 0.000 0.958 57 V HN 0.640 nan 8.190 nan 0.000 0.481 58 D N 3.662 124.061 120.400 -0.001 0.000 2.443 58 D HA 0.172 4.813 4.640 0.003 0.000 0.221 58 D C 1.344 177.710 176.300 0.109 0.000 1.097 58 D CA -0.018 54.022 54.000 0.067 0.000 0.865 58 D CB 1.559 42.411 40.800 0.087 0.000 1.034 58 D HN 0.697 nan 8.370 nan 0.000 0.511 59 T N 1.416 116.025 114.554 0.093 0.000 2.962 59 T HA -0.102 4.250 4.350 0.003 0.000 0.270 59 T C 1.738 176.490 174.700 0.088 0.000 1.088 59 T CA 0.700 62.865 62.100 0.108 0.000 1.127 59 T CB 0.028 68.946 68.868 0.082 0.000 0.883 59 T HN 0.280 nan 8.240 nan 0.000 0.493 60 R N 1.317 121.862 120.500 0.076 0.000 2.115 60 R HA 0.049 4.391 4.340 0.003 0.000 0.226 60 R C 2.609 178.947 176.300 0.064 0.000 1.100 60 R CA 1.487 57.623 56.100 0.060 0.000 0.980 60 R CB -0.038 30.293 30.300 0.052 0.000 0.875 60 R HN 0.642 nan 8.270 nan 0.000 0.445 61 S N -1.154 114.599 115.700 0.089 0.000 2.578 61 S HA 0.088 4.560 4.470 0.003 0.000 0.228 61 S C -0.230 174.445 174.600 0.125 0.000 1.022 61 S CA -0.342 57.913 58.200 0.092 0.000 0.967 61 S CB 0.529 63.783 63.200 0.091 0.000 0.914 61 S HN 0.120 nan 8.310 nan 0.000 0.515 62 D N 1.625 122.133 120.400 0.181 0.000 2.699 62 D HA -0.113 4.529 4.640 0.003 0.000 0.239 62 D C -0.519 176.023 176.300 0.402 0.000 1.136 62 D CA 1.158 55.319 54.000 0.268 0.000 0.668 62 D CB -1.425 39.398 40.800 0.039 0.000 1.060 62 D HN 0.732 nan 8.370 nan 0.000 0.429 63 E N -0.538 119.918 120.200 0.426 0.000 2.314 63 E HA 0.498 4.849 4.350 0.003 0.000 0.272 63 E C 0.024 176.778 176.600 0.258 0.000 0.884 63 E CA -0.924 55.696 56.400 0.365 0.000 0.753 63 E CB 1.789 31.606 29.700 0.195 0.000 1.213 63 E HN 0.017 nan 8.360 nan 0.000 0.432 64 L N 2.236 123.585 121.223 0.210 0.000 2.367 64 L HA 0.260 4.602 4.340 0.003 0.000 0.275 64 L C -0.548 176.449 176.870 0.211 0.000 1.129 64 L CA -0.414 54.468 54.840 0.069 0.000 0.839 64 L CB 0.511 42.558 42.059 -0.021 0.000 1.133 64 L HN 0.208 nan 8.230 nan 0.000 0.453 65 V N 4.468 124.517 119.914 0.226 0.000 2.495 65 V HA 0.249 4.370 4.120 0.003 0.000 0.298 65 V C 0.044 176.231 176.094 0.154 0.000 1.031 65 V CA -0.836 61.590 62.300 0.210 0.000 0.871 65 V CB 1.916 33.807 31.823 0.113 0.000 0.988 65 V HN 0.442 nan 8.190 nan 0.000 0.432 66 L N 4.879 126.111 121.223 0.015 0.000 2.540 66 L HA 0.503 4.845 4.340 0.003 0.000 0.276 66 L C 0.435 177.237 176.870 -0.113 0.000 1.212 66 L CA 1.147 55.773 54.840 -0.357 0.000 0.893 66 L CB 0.330 42.242 42.059 -0.245 0.000 1.138 66 L HN 0.902 nan 8.230 nan 0.000 0.491 67 A N 5.557 128.305 122.820 -0.121 0.000 2.726 67 A HA 0.895 5.216 4.320 0.003 0.000 0.248 67 A C -2.634 174.993 177.584 0.072 0.000 1.249 67 A CA -1.361 50.665 52.037 -0.018 0.000 0.846 67 A CB 0.146 19.122 19.000 -0.041 0.000 1.391 67 A HN 0.617 nan 8.150 nan 0.000 0.497 68 P HA 0.452 nan 4.420 nan 0.000 0.267 68 P C -0.997 176.359 177.300 0.094 0.000 1.200 68 P CA 0.658 63.752 63.100 -0.010 0.000 0.772 68 P CB 0.090 31.733 31.700 -0.094 0.000 0.855 69 F N -1.528 118.256 119.950 -0.278 0.000 2.807 69 F HA 0.525 5.053 4.527 0.002 0.000 0.316 69 F C -1.740 173.741 175.800 -0.533 0.000 1.162 69 F CA -1.050 56.608 58.000 -0.570 0.000 0.910 69 F CB 1.096 39.465 39.000 -1.051 0.000 1.314 69 F HN 0.177 nan 8.300 nan 0.000 0.454 70 Q N 1.209 120.692 119.800 -0.528 0.000 2.413 70 Q HA 0.712 5.054 4.340 0.003 0.000 0.276 70 Q C -0.276 175.457 176.000 -0.443 0.000 1.099 70 Q CA -0.759 54.762 55.803 -0.470 0.000 0.814 70 Q CB 2.614 31.171 28.738 -0.302 0.000 1.379 70 Q HN 1.457 nan 8.270 nan 0.000 0.436 71 G N 1.392 110.024 108.800 -0.280 0.000 2.373 71 G HA2 -0.082 3.880 3.960 0.003 0.000 0.634 71 G HA3 -0.082 3.880 3.960 0.003 0.000 0.634 71 G C -3.081 171.857 174.900 0.063 0.000 1.267 71 G CA -1.189 43.787 45.100 -0.205 0.000 1.008 71 G HN 0.414 nan 8.290 nan 0.000 0.497 72 P HA 0.509 nan 4.420 nan 0.000 0.276 72 P C 0.393 177.949 177.300 0.426 0.000 1.261 72 P CA -0.752 62.471 63.100 0.204 0.000 0.800 72 P CB 0.529 32.291 31.700 0.103 0.000 1.066 73 L N 0.561 121.971 121.223 0.310 0.000 2.605 73 L HA 0.237 4.579 4.340 0.003 0.000 0.296 73 L C -0.300 176.662 176.870 0.153 0.000 1.255 73 L CA 0.847 55.854 54.840 0.280 0.000 0.879 73 L CB -0.679 41.479 42.059 0.165 0.000 1.124 73 L HN 0.467 nan 8.230 nan 0.000 0.507 74 A N 4.123 126.970 122.820 0.045 0.000 2.479 74 A HA 0.672 4.993 4.320 0.003 0.000 0.296 74 A C -0.268 177.285 177.584 -0.051 0.000 1.121 74 A CA -0.239 51.724 52.037 -0.123 0.000 0.743 74 A CB 0.647 19.432 19.000 -0.358 0.000 1.323 74 A HN 1.212 nan 8.150 nan 0.000 0.415 75 c N 0.245 118.810 118.600 -0.057 0.000 2.676 75 c HA 0.507 5.079 4.570 0.003 0.000 0.416 75 c C 1.809 175.962 174.090 0.104 0.000 1.299 75 c CA 0.446 56.780 56.329 0.007 0.000 2.048 75 c CB -0.339 42.148 42.510 -0.037 0.000 2.713 75 c HN 1.066 nan 8.230 nan 0.000 0.624 76 T N -1.087 113.527 114.554 0.100 0.000 3.054 76 T HA 0.160 4.512 4.350 0.003 0.000 0.259 76 T C 0.655 175.473 174.700 0.197 0.000 1.092 76 T CA 0.451 62.630 62.100 0.132 0.000 1.121 76 T CB -0.060 68.859 68.868 0.086 0.000 0.912 76 T HN 0.843 nan 8.240 nan 0.000 0.489 77 R N 0.116 120.706 120.500 0.150 0.000 2.533 77 R HA 0.649 4.991 4.340 0.003 0.000 0.288 77 R C -1.580 174.742 176.300 0.037 0.000 1.039 77 R CA -0.572 55.599 56.100 0.119 0.000 0.909 77 R CB 2.050 32.403 30.300 0.088 0.000 1.195 77 R HN 0.282 nan 8.270 nan 0.000 0.438 78 I N 4.375 124.947 120.570 0.003 0.000 2.410 78 I HA 0.347 4.519 4.170 0.003 0.000 0.286 78 I C -2.307 173.844 176.117 0.056 0.000 1.009 78 I CA -2.441 58.815 61.300 -0.074 0.000 1.111 78 I CB 2.206 40.036 38.000 -0.282 0.000 1.262 78 I HN 0.234 nan 8.210 nan 0.000 0.443 79 P HA -0.003 nan 4.420 nan 0.000 0.269 79 P C -0.325 177.050 177.300 0.124 0.000 1.215 79 P CA -0.236 62.933 63.100 0.114 0.000 0.780 79 P CB 0.397 32.125 31.700 0.047 0.000 0.898 80 F N 2.301 122.226 119.950 -0.041 0.000 2.623 80 F HA 0.168 4.697 4.527 0.003 0.000 0.386 80 F C 1.588 177.238 175.800 -0.250 0.000 1.068 80 F CA 2.095 59.855 58.000 -0.401 0.000 1.265 80 F CB -0.431 38.123 39.000 -0.744 0.000 1.026 80 F HN 0.681 nan 8.300 nan 0.000 0.568 81 G N 4.094 112.272 108.800 -1.035 0.000 2.212 81 G HA2 -0.271 3.690 3.960 0.003 0.000 0.266 81 G HA3 -0.271 3.690 3.960 0.003 0.000 0.266 81 G C 0.326 175.030 174.900 -0.327 0.000 0.978 81 G CA 0.140 44.797 45.100 -0.740 0.000 0.632 81 G HN 0.693 nan 8.290 nan 0.000 0.537 82 R N 0.668 121.036 120.500 -0.219 0.000 2.407 82 R HA 0.638 4.979 4.340 0.003 0.000 0.303 82 R C 0.851 177.068 176.300 -0.138 0.000 0.981 82 R CA 0.370 56.386 56.100 -0.140 0.000 0.905 82 R CB 0.810 31.048 30.300 -0.102 0.000 1.099 82 R HN 1.639 nan 8.270 nan 0.000 0.459 83 G N 0.312 109.041 108.800 -0.118 0.000 2.829 83 G HA2 -0.262 3.699 3.960 0.003 0.000 0.628 83 G HA3 -0.262 3.699 3.960 0.003 0.000 0.628 83 G C 0.686 175.540 174.900 -0.077 0.000 1.412 83 G CA -0.422 44.601 45.100 -0.128 0.000 0.864 83 G HN 0.280 nan 8.290 nan 0.000 0.544 84 V N -0.082 119.796 119.914 -0.061 0.000 2.392 84 V HA -0.281 3.841 4.120 0.003 0.000 0.249 84 V C 3.129 179.160 176.094 -0.105 0.000 1.059 84 V CA 2.832 65.095 62.300 -0.062 0.000 1.051 84 V CB -1.142 30.606 31.823 -0.126 0.000 0.658 84 V HN 0.918 nan 8.190 nan 0.000 0.455 85 C N 0.891 120.091 119.300 -0.167 0.000 2.453 85 C HA -0.026 4.436 4.460 0.003 0.000 0.277 85 C C 2.973 177.925 174.990 -0.063 0.000 1.262 85 C CA 0.889 59.809 59.018 -0.164 0.000 1.718 85 C CB -1.658 25.888 27.740 -0.325 0.000 2.031 85 C HN 0.665 nan 8.230 nan 0.000 0.480 86 G N -0.606 108.146 108.800 -0.080 0.000 2.443 86 G HA2 -0.184 3.777 3.960 0.003 0.000 0.219 86 G HA3 -0.184 3.777 3.960 0.003 0.000 0.219 86 G C 1.558 176.346 174.900 -0.186 0.000 1.131 86 G CA 0.449 45.513 45.100 -0.059 0.000 0.775 86 G HN 0.685 nan 8.290 nan 0.000 0.547 87 Q N 0.195 119.912 119.800 -0.138 0.000 2.084 87 Q HA 0.021 4.363 4.340 0.003 0.000 0.202 87 Q C 3.008 178.975 176.000 -0.055 0.000 0.978 87 Q CA 1.331 57.062 55.803 -0.120 0.000 0.844 87 Q CB -0.251 28.469 28.738 -0.031 0.000 0.898 87 Q HN 0.465 nan 8.270 nan 0.000 0.426 88 A N 0.444 123.261 122.820 -0.004 0.000 1.902 88 A HA -0.206 4.116 4.320 0.003 0.000 0.217 88 A C 1.723 179.393 177.584 0.144 0.000 1.181 88 A CA 1.265 53.329 52.037 0.045 0.000 0.623 88 A CB -1.009 17.996 19.000 0.008 0.000 0.818 88 A HN 0.636 nan 8.150 nan 0.000 0.443 89 W N 0.939 122.186 121.300 -0.087 0.000 2.333 89 W HA -0.198 4.463 4.660 0.002 0.000 0.316 89 W C 2.484 179.022 176.519 0.032 0.000 1.215 89 W CA 1.925 59.253 57.345 -0.027 0.000 1.278 89 W CB -0.970 28.473 29.460 -0.028 0.000 1.154 89 W HN 0.380 nan 8.180 nan 0.000 0.486 90 A N 0.457 123.178 122.820 -0.165 0.000 1.908 90 A HA -0.261 4.060 4.320 0.003 0.000 0.218 90 A C 2.173 179.764 177.584 0.012 0.000 1.181 90 A CA 2.386 54.251 52.037 -0.287 0.000 0.627 90 A CB -1.005 17.600 19.000 -0.659 0.000 0.818 90 A HN 0.415 nan 8.150 nan 0.000 0.445 91 K N -1.237 119.181 120.400 0.030 0.000 2.217 91 K HA 0.071 4.393 4.320 0.003 0.000 0.202 91 K C 1.046 177.732 176.600 0.144 0.000 1.051 91 K CA 0.983 57.311 56.287 0.069 0.000 0.952 91 K CB -0.358 32.172 32.500 0.050 0.000 0.736 91 K HN 0.821 nan 8.250 nan 0.000 0.453 92 G N -0.039 108.913 108.800 0.254 0.000 2.176 92 G HA2 -0.193 3.769 3.960 0.003 0.000 0.252 92 G HA3 -0.193 3.769 3.960 0.003 0.000 0.252 92 G C 0.052 175.179 174.900 0.378 0.000 1.024 92 G CA 0.234 45.578 45.100 0.406 0.000 0.755 92 G HN 0.747 nan 8.290 nan 0.000 0.507 93 G N -2.182 106.774 108.800 0.260 0.000 2.623 93 G HA2 0.707 4.668 3.960 0.003 0.000 0.290 93 G HA3 0.707 4.668 3.960 0.003 0.000 0.290 93 G C -0.400 174.565 174.900 0.109 0.000 1.437 93 G CA 0.340 45.551 45.100 0.185 0.000 0.798 93 G HN 0.713 nan 8.290 nan 0.000 0.488 94 T N 0.240 114.836 114.554 0.071 0.000 2.930 94 T HA 0.416 4.768 4.350 0.003 0.000 0.306 94 T C 0.112 174.809 174.700 -0.005 0.000 1.045 94 T CA 0.200 62.309 62.100 0.015 0.000 1.134 94 T CB 1.077 69.945 68.868 -0.001 0.000 0.961 94 T HN 0.488 nan 8.240 nan 0.000 0.545 95 V N 4.166 124.054 119.914 -0.043 0.000 2.444 95 V HA 0.423 4.545 4.120 0.003 0.000 0.294 95 V C -0.153 175.875 176.094 -0.109 0.000 1.022 95 V CA -0.809 61.459 62.300 -0.054 0.000 0.850 95 V CB 1.823 33.617 31.823 -0.048 0.000 0.992 95 V HN 0.682 nan 8.190 nan 0.000 0.426 96 V N 5.369 125.233 119.914 -0.083 0.000 2.459 96 V HA 0.549 4.671 4.120 0.003 0.000 0.295 96 V C -0.278 175.758 176.094 -0.096 0.000 1.029 96 V CA -0.603 61.645 62.300 -0.087 0.000 0.874 96 V CB 1.923 33.731 31.823 -0.024 0.000 0.985 96 V HN 0.603 nan 8.190 nan 0.000 0.438 97 V N 3.814 123.647 119.914 -0.134 0.000 2.376 97 V HA 0.451 4.572 4.120 0.003 0.000 0.287 97 V C 1.128 177.189 176.094 -0.054 0.000 1.015 97 V CA 0.164 62.361 62.300 -0.171 0.000 0.834 97 V CB 1.281 32.866 31.823 -0.397 0.000 1.001 97 V HN 0.950 nan 8.190 nan 0.000 0.428 98 G N 2.587 111.378 108.800 -0.016 0.000 2.464 98 G HA2 -0.020 3.942 3.960 0.003 0.000 0.217 98 G HA3 -0.020 3.942 3.960 0.003 0.000 0.217 98 G C 0.276 175.166 174.900 -0.018 0.000 1.138 98 G CA 0.561 45.663 45.100 0.004 0.000 0.793 98 G HN 0.635 nan 8.290 nan 0.000 0.539 99 D N -0.337 120.039 120.400 -0.041 0.000 2.478 99 D HA 0.156 4.797 4.640 0.003 0.000 0.240 99 D C 1.355 177.591 176.300 -0.107 0.000 1.364 99 D CA -0.363 53.600 54.000 -0.061 0.000 0.987 99 D CB 1.454 42.235 40.800 -0.030 0.000 1.328 99 D HN 0.025 nan 8.370 nan 0.000 0.584 100 V N 1.261 121.042 119.914 -0.222 0.000 2.626 100 V HA -0.061 4.060 4.120 0.003 0.000 0.252 100 V C 1.528 177.469 176.094 -0.255 0.000 1.067 100 V CA 1.686 63.727 62.300 -0.433 0.000 1.081 100 V CB -0.188 31.027 31.823 -1.013 0.000 0.686 100 V HN 0.454 nan 8.190 nan 0.000 0.468 101 D N 1.237 121.550 120.400 -0.144 0.000 2.264 101 D HA -0.001 4.641 4.640 0.003 0.000 0.208 101 D C 1.732 178.020 176.300 -0.021 0.000 0.966 101 D CA 1.398 55.363 54.000 -0.058 0.000 0.864 101 D CB 0.241 41.014 40.800 -0.045 0.000 0.933 101 D HN 0.624 nan 8.370 nan 0.000 0.499 102 A N -0.900 121.912 122.820 -0.014 0.000 2.348 102 A HA 0.093 4.415 4.320 0.003 0.000 0.224 102 A C 0.393 177.997 177.584 0.035 0.000 1.227 102 A CA -0.220 51.820 52.037 0.005 0.000 0.885 102 A CB -0.155 18.846 19.000 0.001 0.000 0.933 102 A HN 0.228 nan 8.150 nan 0.000 0.506 103 H N 0.627 119.662 119.070 -0.059 0.000 2.463 103 H HA 0.525 5.083 4.556 0.003 0.000 0.332 103 H C -2.829 172.489 175.328 -0.016 0.000 1.127 103 H CA -1.893 54.130 56.048 -0.042 0.000 1.238 103 H CB 1.116 30.843 29.762 -0.059 0.000 1.478 103 H HN -0.006 nan 8.280 nan 0.000 0.499 104 P HA 0.086 nan 4.420 nan 0.000 0.271 104 P C -0.362 176.880 177.300 -0.097 0.000 1.226 104 P CA 0.276 63.226 63.100 -0.249 0.000 0.765 104 P CB 0.351 31.864 31.700 -0.311 0.000 0.835 105 D N 0.359 120.750 120.400 -0.016 0.000 2.911 105 D HA -0.244 4.398 4.640 0.003 0.000 0.227 105 D C 0.127 176.461 176.300 0.057 0.000 1.164 105 D CA 0.661 54.663 54.000 0.004 0.000 0.782 105 D CB -1.750 39.025 40.800 -0.041 0.000 1.094 105 D HN 0.586 nan 8.370 nan 0.000 0.425 106 H N 0.324 119.420 119.070 0.043 0.000 3.064 106 H HA 0.105 4.663 4.556 0.002 0.000 0.329 106 H C 0.383 175.683 175.328 -0.047 0.000 1.020 106 H CA 0.469 56.527 56.048 0.017 0.000 1.402 106 H CB 0.337 30.116 29.762 0.028 0.000 1.379 106 H HN 0.254 nan 8.280 nan 0.000 0.594 107 I N 4.490 124.652 120.570 -0.680 0.000 2.304 107 I HA 0.164 4.335 4.170 0.003 0.000 0.291 107 I C 0.325 175.971 176.117 -0.784 0.000 1.018 107 I CA -0.496 60.480 61.300 -0.541 0.000 1.260 107 I CB 1.324 39.106 38.000 -0.363 0.000 1.390 107 I HN 0.597 nan 8.210 nan 0.000 0.475 108 A N 5.864 128.425 122.820 -0.431 0.000 2.923 108 A HA 0.227 4.549 4.320 0.003 0.000 0.306 108 A C 1.014 178.509 177.584 -0.148 0.000 1.542 108 A CA -0.496 51.412 52.037 -0.215 0.000 1.225 108 A CB -0.442 18.565 19.000 0.012 0.000 1.147 108 A HN 0.992 nan 8.150 nan 0.000 0.542 109 c N 0.637 119.119 118.600 -0.196 0.000 2.432 109 c HA 0.081 4.652 4.570 0.003 0.000 0.280 109 c C 1.635 175.687 174.090 -0.064 0.000 1.353 109 c CA 1.000 57.240 56.329 -0.148 0.000 1.766 109 c CB -0.899 41.470 42.510 -0.235 0.000 1.924 109 c HN 0.728 nan 8.230 nan 0.000 0.509 110 S N 0.043 115.730 115.700 -0.021 0.000 2.513 110 S HA 0.375 4.847 4.470 0.003 0.000 0.299 110 S C 0.971 175.603 174.600 0.054 0.000 1.087 110 S CA 0.039 58.288 58.200 0.083 0.000 1.012 110 S CB 1.350 64.713 63.200 0.271 0.000 1.044 110 S HN 0.482 nan 8.310 nan 0.000 0.485 111 S N 4.401 120.127 115.700 0.043 0.000 2.474 111 S HA 0.025 4.497 4.470 0.003 0.000 0.235 111 S C 1.454 176.034 174.600 -0.033 0.000 0.997 111 S CA 0.508 58.715 58.200 0.013 0.000 0.949 111 S CB -0.533 62.673 63.200 0.011 0.000 0.766 111 S HN 0.720 nan 8.310 nan 0.000 0.517 112 L N 1.104 122.279 121.223 -0.080 0.000 2.375 112 L HA 0.192 4.533 4.340 0.003 0.000 0.215 112 L C 0.752 177.379 176.870 -0.404 0.000 1.108 112 L CA -0.060 54.615 54.840 -0.276 0.000 0.830 112 L CB -0.426 41.375 42.059 -0.429 0.000 0.959 112 L HN 0.167 nan 8.230 nan 0.000 0.457 113 S N 0.278 115.822 115.700 -0.261 0.000 2.549 113 S HA 0.172 4.643 4.470 0.003 0.000 0.283 113 S C 1.037 175.552 174.600 -0.141 0.000 1.320 113 S CA -0.160 57.937 58.200 -0.171 0.000 1.058 113 S CB 1.084 64.303 63.200 0.032 0.000 0.882 113 S HN 0.268 nan 8.310 nan 0.000 0.498 114 R N 0.685 121.104 120.500 -0.135 0.000 2.435 114 R HA 0.166 4.508 4.340 0.003 0.000 0.221 114 R C 0.155 176.396 176.300 -0.098 0.000 0.885 114 R CA 0.181 56.209 56.100 -0.120 0.000 1.018 114 R CB 0.503 30.748 30.300 -0.091 0.000 1.259 114 R HN 0.702 nan 8.270 nan 0.000 0.597 115 S N -0.081 115.600 115.700 -0.030 0.000 2.607 115 S HA 0.563 5.034 4.470 0.003 0.000 0.273 115 S C -1.070 173.630 174.600 0.168 0.000 1.148 115 S CA -0.817 57.407 58.200 0.041 0.000 0.833 115 S CB 3.163 66.412 63.200 0.080 0.000 1.130 115 S HN 0.125 nan 8.310 nan 0.000 0.470 116 E N 0.097 120.355 120.200 0.096 0.000 2.390 116 E HA 0.674 5.025 4.350 0.003 0.000 0.280 116 E C -2.047 174.273 176.600 -0.467 0.000 0.992 116 E CA -0.836 55.434 56.400 -0.216 0.000 0.790 116 E CB 2.159 31.749 29.700 -0.184 0.000 1.248 116 E HN 0.778 nan 8.360 nan 0.000 0.447 117 I N 2.805 122.873 120.570 -0.837 0.000 2.722 117 I HA 0.503 4.675 4.170 0.003 0.000 0.295 117 I C -1.822 174.019 176.117 -0.460 0.000 1.161 117 I CA -0.816 60.111 61.300 -0.622 0.000 1.032 117 I CB 1.902 39.461 38.000 -0.735 0.000 1.244 117 I HN 0.351 nan 8.210 nan 0.000 0.421 118 V N 7.324 127.066 119.914 -0.287 0.000 2.483 118 V HA 0.463 4.584 4.120 0.003 0.000 0.297 118 V C -0.671 175.345 176.094 -0.130 0.000 1.027 118 V CA -0.624 61.556 62.300 -0.199 0.000 0.855 118 V CB 1.768 33.497 31.823 -0.157 0.000 0.995 118 V HN 0.442 nan 8.190 nan 0.000 0.424 119 V N 7.295 127.146 119.914 -0.106 0.000 2.376 119 V HA 0.422 4.544 4.120 0.003 0.000 0.287 119 V C -2.181 173.889 176.094 -0.040 0.000 1.015 119 V CA -1.762 60.510 62.300 -0.046 0.000 0.834 119 V CB 2.019 33.826 31.823 -0.027 0.000 1.001 119 V HN 0.709 nan 8.190 nan 0.000 0.428 120 P HA 0.319 nan 4.420 nan 0.000 0.274 120 P C -1.049 176.044 177.300 -0.344 0.000 1.231 120 P CA -0.181 62.773 63.100 -0.244 0.000 0.790 120 P CB 1.343 32.870 31.700 -0.288 0.000 0.951 121 L N 2.229 123.148 121.223 -0.507 0.000 2.346 121 L HA 0.556 4.898 4.340 0.003 0.000 0.276 121 L C -0.106 176.375 176.870 -0.647 0.000 1.006 121 L CA -0.720 53.916 54.840 -0.340 0.000 0.817 121 L CB 0.977 42.983 42.059 -0.090 0.000 1.272 121 L HN 0.266 nan 8.230 nan 0.000 0.421 122 F N 0.274 120.204 119.950 -0.033 0.000 2.577 122 F HA 0.612 5.141 4.527 0.003 0.000 0.318 122 F C 0.182 175.944 175.800 -0.063 0.000 1.065 122 F CA -0.705 57.269 58.000 -0.044 0.000 0.929 122 F CB 2.309 41.313 39.000 0.007 0.000 1.237 122 F HN 0.303 nan 8.300 nan 0.000 0.468 123 S N 1.185 116.962 115.700 0.130 0.000 2.672 123 S HA 0.425 4.897 4.470 0.003 0.000 0.291 123 S C -1.088 173.592 174.600 0.132 0.000 1.145 123 S CA -0.626 57.648 58.200 0.123 0.000 1.013 123 S CB 0.490 63.774 63.200 0.141 0.000 1.017 123 S HN 0.719 nan 8.310 nan 0.000 0.487 124 D N 3.318 123.784 120.400 0.109 0.000 2.723 124 D HA -0.160 4.482 4.640 0.003 0.000 0.236 124 D C 0.958 177.307 176.300 0.081 0.000 1.138 124 D CA 1.746 55.793 54.000 0.078 0.000 0.676 124 D CB -1.534 39.310 40.800 0.073 0.000 1.069 124 D HN 1.443 nan 8.370 nan 0.000 0.430 125 G N -0.232 108.619 108.800 0.085 0.000 2.180 125 G HA2 -0.398 3.563 3.960 0.003 0.000 0.263 125 G HA3 -0.398 3.563 3.960 0.003 0.000 0.263 125 G C 0.359 175.359 174.900 0.168 0.000 0.989 125 G CA 0.938 46.071 45.100 0.055 0.000 0.692 125 G HN 0.547 nan 8.290 nan 0.000 0.526 126 R N -1.028 119.618 120.500 0.243 0.000 2.589 126 R HA 0.529 4.870 4.340 0.003 0.000 0.293 126 R C 0.344 176.825 176.300 0.302 0.000 0.963 126 R CA -0.474 55.791 56.100 0.276 0.000 0.905 126 R CB 1.578 31.976 30.300 0.164 0.000 1.144 126 R HN 0.291 nan 8.270 nan 0.000 0.459 127 C N 5.121 124.585 119.300 0.273 0.000 2.648 127 C HA 0.196 4.657 4.460 0.003 0.000 0.415 127 C C 1.847 176.678 174.990 -0.265 0.000 1.366 127 C CA -0.328 58.598 59.018 -0.153 0.000 1.756 127 C CB -1.159 26.503 27.740 -0.130 0.000 2.549 127 C HN 0.961 nan 8.230 nan 0.000 0.597 128 I N 4.107 124.445 120.570 -0.386 0.000 3.941 128 I HA 0.533 4.705 4.170 0.003 0.000 0.321 128 I C 0.806 176.707 176.117 -0.360 0.000 1.284 128 I CA 0.596 61.657 61.300 -0.398 0.000 1.226 128 I CB -0.215 37.408 38.000 -0.628 0.000 1.045 128 I HN 0.781 nan 8.210 nan 0.000 0.420 129 G N 1.040 109.608 108.800 -0.386 0.000 2.317 129 G HA2 0.432 4.394 3.960 0.003 0.000 0.293 129 G HA3 0.432 4.394 3.960 0.003 0.000 0.293 129 G C -1.520 173.260 174.900 -0.200 0.000 1.287 129 G CA -0.016 44.938 45.100 -0.244 0.000 0.850 129 G HN 0.534 nan 8.290 nan 0.000 0.515 130 V N -2.218 117.677 119.914 -0.031 0.000 2.925 130 V HA 0.871 4.993 4.120 0.003 0.000 0.311 130 V C -0.550 175.617 176.094 0.120 0.000 1.104 130 V CA -1.101 61.196 62.300 -0.005 0.000 0.954 130 V CB 1.714 33.505 31.823 -0.052 0.000 1.022 130 V HN 1.223 nan 8.190 nan 0.000 0.427 131 L N 2.735 123.974 121.223 0.026 0.000 2.265 131 L HA 0.711 5.053 4.340 0.003 0.000 0.288 131 L C -0.752 176.007 176.870 -0.186 0.000 1.058 131 L CA 0.111 54.822 54.840 -0.215 0.000 0.809 131 L CB 1.070 43.035 42.059 -0.157 0.000 1.179 131 L HN 1.015 nan 8.230 nan 0.000 0.429 132 D N 4.291 124.597 120.400 -0.156 0.000 2.375 132 D HA 0.715 5.357 4.640 0.003 0.000 0.247 132 D C -1.205 175.053 176.300 -0.070 0.000 1.061 132 D CA -0.188 53.760 54.000 -0.086 0.000 0.834 132 D CB 2.067 42.904 40.800 0.060 0.000 1.247 132 D HN 0.652 nan 8.370 nan 0.000 0.489 133 A N 3.135 125.775 122.820 -0.301 0.000 2.393 133 A HA 0.682 5.004 4.320 0.003 0.000 0.306 133 A C -1.293 176.042 177.584 -0.415 0.000 1.050 133 A CA -0.797 51.016 52.037 -0.373 0.000 0.724 133 A CB 1.286 19.755 19.000 -0.885 0.000 1.248 133 A HN 0.627 nan 8.150 nan 0.000 0.424 134 D N 0.236 120.677 120.400 0.069 0.000 2.601 134 D HA 0.667 5.308 4.640 0.003 0.000 0.230 134 D C -0.685 175.899 176.300 0.473 0.000 1.106 134 D CA -0.293 53.861 54.000 0.255 0.000 0.873 134 D CB 2.045 43.002 40.800 0.261 0.000 1.515 134 D HN 0.453 nan 8.370 nan 0.000 0.468 135 S N -0.207 115.716 115.700 0.372 0.000 2.570 135 S HA 0.226 4.697 4.470 0.003 0.000 0.286 135 S C 0.138 174.697 174.600 -0.067 0.000 1.099 135 S CA -0.600 57.710 58.200 0.182 0.000 0.913 135 S CB 1.475 64.676 63.200 0.002 0.000 1.085 135 S HN 0.446 nan 8.310 nan 0.000 0.480 136 E N 1.009 121.030 120.200 -0.298 0.000 2.418 136 E HA -0.019 4.332 4.350 0.003 0.000 0.197 136 E C -0.172 176.210 176.600 -0.362 0.000 1.026 136 E CA 0.625 56.748 56.400 -0.463 0.000 0.862 136 E CB 0.013 29.384 29.700 -0.548 0.000 0.799 136 E HN 0.534 nan 8.360 nan 0.000 0.518 137 H N 0.115 119.157 119.070 -0.047 0.000 2.472 137 H HA 0.244 4.802 4.556 0.002 0.000 0.335 137 H C 0.314 175.605 175.328 -0.062 0.000 1.136 137 H CA -0.621 55.398 56.048 -0.049 0.000 1.264 137 H CB 0.807 30.546 29.762 -0.038 0.000 1.486 137 H HN -0.040 nan 8.280 nan 0.000 0.517 138 L N 1.099 122.372 121.223 0.083 0.000 2.461 138 L HA 0.139 4.481 4.340 0.003 0.000 0.272 138 L C 1.036 177.913 176.870 0.012 0.000 1.197 138 L CA 0.093 54.946 54.840 0.022 0.000 0.836 138 L CB 0.359 42.424 42.059 0.009 0.000 1.105 138 L HN 0.927 nan 8.230 nan 0.000 0.477 139 A N 2.274 125.092 122.820 -0.003 0.000 2.822 139 A HA -0.258 4.064 4.320 0.003 0.000 0.287 139 A C 1.326 178.876 177.584 -0.058 0.000 1.479 139 A CA 1.136 53.168 52.037 -0.008 0.000 0.779 139 A CB -1.504 17.497 19.000 0.001 0.000 1.022 139 A HN 0.866 nan 8.150 nan 0.000 0.532 140 Q N -1.210 118.484 119.800 -0.177 0.000 2.378 140 Q HA 0.323 4.665 4.340 0.003 0.000 0.205 140 Q C -0.045 175.607 176.000 -0.580 0.000 0.954 140 Q CA 1.412 56.977 55.803 -0.397 0.000 0.901 140 Q CB 0.036 28.392 28.738 -0.637 0.000 0.981 140 Q HN 0.773 nan 8.270 nan 0.000 0.483 141 F N 0.748 120.694 119.950 -0.007 0.000 2.482 141 F HA 0.410 4.939 4.527 0.003 0.000 0.331 141 F C 0.014 175.809 175.800 -0.008 0.000 1.115 141 F CA -1.256 56.723 58.000 -0.035 0.000 0.955 141 F CB 1.544 40.456 39.000 -0.147 0.000 1.136 141 F HN -0.013 nan 8.300 nan 0.000 0.452 142 D N -0.152 120.356 120.400 0.180 0.000 2.958 142 D HA 0.158 4.799 4.640 0.003 0.000 0.306 142 D C 0.725 177.077 176.300 0.087 0.000 1.226 142 D CA -0.597 53.468 54.000 0.109 0.000 1.032 142 D CB 0.093 40.947 40.800 0.089 0.000 1.400 142 D HN 0.379 nan 8.370 nan 0.000 0.587 143 E N -0.212 120.021 120.200 0.055 0.000 2.204 143 E HA -0.150 4.201 4.350 0.003 0.000 0.195 143 E C 1.316 177.920 176.600 0.006 0.000 0.990 143 E CA 1.433 57.845 56.400 0.019 0.000 0.821 143 E CB -1.083 28.620 29.700 0.006 0.000 0.750 143 E HN 0.492 nan 8.360 nan 0.000 0.477 144 T N 2.145 116.742 114.554 0.071 0.000 2.708 144 T HA -0.135 4.216 4.350 0.003 0.000 0.266 144 T C 1.450 176.185 174.700 0.057 0.000 1.037 144 T CA 1.643 63.810 62.100 0.113 0.000 1.146 144 T CB -0.268 68.762 68.868 0.270 0.000 0.865 144 T HN 0.275 nan 8.240 nan 0.000 0.435 145 D N 1.494 121.977 120.400 0.138 0.000 2.117 145 D HA -0.060 4.582 4.640 0.003 0.000 0.197 145 D C 2.432 178.694 176.300 -0.063 0.000 0.987 145 D CA 1.253 55.307 54.000 0.091 0.000 0.829 145 D CB -0.182 40.794 40.800 0.292 0.000 0.961 145 D HN 0.414 nan 8.370 nan 0.000 0.460 146 A N 1.218 124.013 122.820 -0.041 0.000 1.902 146 A HA -0.136 4.186 4.320 0.003 0.000 0.217 146 A C 2.213 179.729 177.584 -0.114 0.000 1.181 146 A CA 0.860 52.856 52.037 -0.068 0.000 0.623 146 A CB -0.653 18.321 19.000 -0.044 0.000 0.818 146 A HN 0.194 nan 8.150 nan 0.000 0.443 147 L N -1.682 119.432 121.223 -0.183 0.000 2.005 147 L HA -0.121 4.221 4.340 0.003 0.000 0.207 147 L C 2.336 179.010 176.870 -0.327 0.000 1.072 147 L CA 2.014 56.679 54.840 -0.291 0.000 0.744 147 L CB -0.684 41.104 42.059 -0.451 0.000 0.895 147 L HN 0.435 nan 8.230 nan 0.000 0.433 148 Y N -0.638 119.485 120.300 -0.296 0.000 2.263 148 Y HA -0.095 4.456 4.550 0.003 0.000 0.292 148 Y C 2.335 178.104 175.900 -0.220 0.000 1.130 148 Y CA 1.278 59.162 58.100 -0.360 0.000 1.179 148 Y CB -0.485 37.471 38.460 -0.839 0.000 0.998 148 Y HN 0.120 nan 8.280 nan 0.000 0.532 149 L N -1.111 120.066 121.223 -0.078 0.000 2.201 149 L HA -0.113 4.228 4.340 0.003 0.000 0.212 149 L C 2.598 179.501 176.870 0.054 0.000 1.105 149 L CA 1.094 55.966 54.840 0.052 0.000 0.775 149 L CB -0.977 41.101 42.059 0.031 0.000 0.913 149 L HN 0.305 nan 8.230 nan 0.000 0.440 150 G N -0.389 108.417 108.800 0.009 0.000 2.418 150 G HA2 -0.217 3.745 3.960 0.003 0.000 0.217 150 G HA3 -0.217 3.745 3.960 0.003 0.000 0.217 150 G C 1.466 176.406 174.900 0.066 0.000 1.158 150 G CA 0.356 45.477 45.100 0.036 0.000 0.771 150 G HN 0.257 nan 8.290 nan 0.000 0.545 151 E N 0.133 120.369 120.200 0.059 0.000 2.106 151 E HA -0.074 4.278 4.350 0.003 0.000 0.192 151 E C 2.469 179.150 176.600 0.136 0.000 0.984 151 E CA 0.463 56.921 56.400 0.097 0.000 0.806 151 E CB -0.497 29.275 29.700 0.120 0.000 0.750 151 E HN 0.399 nan 8.360 nan 0.000 0.458 152 L N 1.080 122.399 121.223 0.160 0.000 2.083 152 L HA -0.082 4.259 4.340 0.003 0.000 0.209 152 L C 2.173 179.150 176.870 0.179 0.000 1.083 152 L CA 1.961 56.911 54.840 0.183 0.000 0.752 152 L CB -0.766 41.425 42.059 0.220 0.000 0.899 152 L HN 0.042 nan 8.230 nan 0.000 0.433 153 A N -0.478 122.442 122.820 0.166 0.000 1.908 153 A HA -0.265 4.057 4.320 0.003 0.000 0.218 153 A C 2.322 180.008 177.584 0.169 0.000 1.181 153 A CA 2.122 54.264 52.037 0.174 0.000 0.627 153 A CB -0.526 18.563 19.000 0.148 0.000 0.818 153 A HN 0.543 nan 8.150 nan 0.000 0.445 154 K N -0.504 119.984 120.400 0.147 0.000 2.057 154 K HA -0.058 4.263 4.320 0.003 0.000 0.207 154 K C 1.790 178.470 176.600 0.132 0.000 1.049 154 K CA 1.562 57.929 56.287 0.133 0.000 0.931 154 K CB -0.393 32.171 32.500 0.107 0.000 0.714 154 K HN 0.531 nan 8.250 nan 0.000 0.440 155 I N 1.213 121.865 120.570 0.136 0.000 2.208 155 I HA -0.304 3.867 4.170 0.003 0.000 0.245 155 I C 2.159 178.370 176.117 0.157 0.000 1.097 155 I CA 1.297 62.675 61.300 0.131 0.000 1.363 155 I CB -0.237 37.840 38.000 0.128 0.000 1.051 155 I HN 0.128 nan 8.210 nan 0.000 0.413 156 L N 0.044 121.384 121.223 0.195 0.000 2.093 156 L HA -0.177 4.165 4.340 0.003 0.000 0.208 156 L C 2.451 179.510 176.870 0.315 0.000 1.085 156 L CA 1.256 56.268 54.840 0.287 0.000 0.755 156 L CB -0.582 41.646 42.059 0.281 0.000 0.904 156 L HN 0.239 nan 8.230 nan 0.000 0.435 157 E N 0.442 120.769 120.200 0.212 0.000 2.085 157 E HA -0.258 4.093 4.350 0.003 0.000 0.194 157 E C 2.149 178.818 176.600 0.115 0.000 0.994 157 E CA 1.345 57.829 56.400 0.140 0.000 0.801 157 E CB -0.015 29.764 29.700 0.131 0.000 0.743 157 E HN 0.427 nan 8.360 nan 0.000 0.453 158 K N 0.245 120.711 120.400 0.109 0.000 2.097 158 K HA -0.087 4.234 4.320 0.003 0.000 0.206 158 K C 2.101 178.731 176.600 0.051 0.000 1.049 158 K CA 0.800 57.130 56.287 0.071 0.000 0.933 158 K CB 0.045 32.586 32.500 0.068 0.000 0.717 158 K HN -0.051 nan 8.250 nan 0.000 0.442 159 R N 0.330 120.894 120.500 0.106 0.000 2.115 159 R HA -0.087 4.255 4.340 0.003 0.000 0.230 159 R C 2.055 178.351 176.300 -0.006 0.000 1.111 159 R CA 1.018 57.186 56.100 0.114 0.000 0.976 159 R CB -0.907 29.538 30.300 0.241 0.000 0.870 159 R HN 0.249 nan 8.270 nan 0.000 0.445 160 F N 2.788 122.499 119.950 -0.398 0.000 2.095 160 F HA -0.172 4.357 4.527 0.003 0.000 0.298 160 F C 1.977 177.497 175.800 -0.467 0.000 1.104 160 F CA 1.546 58.989 58.000 -0.929 0.000 1.232 160 F CB -0.009 38.221 39.000 -1.284 0.000 0.987 160 F HN -0.085 nan 8.300 nan 0.000 0.475 161 E N 0.741 120.771 120.200 -0.284 0.000 2.085 161 E HA -0.212 4.139 4.350 0.003 0.000 0.194 161 E C 2.429 178.866 176.600 -0.273 0.000 0.994 161 E CA 1.251 57.481 56.400 -0.284 0.000 0.801 161 E CB -1.045 28.603 29.700 -0.087 0.000 0.743 161 E HN 0.510 nan 8.360 nan 0.000 0.453 162 A N 1.500 124.214 122.820 -0.177 0.000 1.972 162 A HA -0.187 4.135 4.320 0.003 0.000 0.219 162 A C 2.423 179.909 177.584 -0.163 0.000 1.169 162 A CA 2.155 54.117 52.037 -0.124 0.000 0.635 162 A CB -0.603 18.366 19.000 -0.052 0.000 0.810 162 A HN 0.351 nan 8.150 nan 0.000 0.446 163 S N -0.564 114.992 115.700 -0.241 0.000 2.402 163 S HA -0.155 4.317 4.470 0.003 0.000 0.229 163 S C 2.010 176.437 174.600 -0.288 0.000 1.021 163 S CA 1.054 59.116 58.200 -0.230 0.000 0.974 163 S CB -0.341 62.719 63.200 -0.232 0.000 0.800 163 S HN 0.504 nan 8.310 nan 0.000 0.484 164 R N 1.107 121.349 120.500 -0.430 0.000 2.073 164 R HA 0.168 4.510 4.340 0.003 0.000 0.229 164 R C 2.544 178.718 176.300 -0.209 0.000 1.120 164 R CA 1.100 56.983 56.100 -0.362 0.000 0.967 164 R CB -0.930 29.082 30.300 -0.480 0.000 0.862 164 R HN 0.557 nan 8.270 nan 0.000 0.436 165 Q N 0.159 119.848 119.800 -0.185 0.000 2.291 165 Q HA 0.022 4.364 4.340 0.003 0.000 0.205 165 Q C 1.764 177.712 176.000 -0.088 0.000 0.970 165 Q CA 1.308 57.042 55.803 -0.115 0.000 0.876 165 Q CB -0.045 28.636 28.738 -0.096 0.000 0.935 165 Q HN 0.269 nan 8.270 nan 0.000 0.455 166 A N 0.300 123.064 122.820 -0.092 0.000 2.123 166 A HA 0.086 4.408 4.320 0.003 0.000 0.214 166 A C 1.376 178.928 177.584 -0.054 0.000 1.152 166 A CA 0.041 52.041 52.037 -0.062 0.000 0.728 166 A CB 0.035 19.003 19.000 -0.052 0.000 0.814 166 A HN 0.097 nan 8.150 nan 0.000 0.464 167 V N 0.000 119.874 119.914 -0.067 0.000 2.409 167 V HA 0.000 4.122 4.120 0.003 0.000 0.244 167 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 167 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 167 V HN 0.000 nan 8.190 nan 0.000 0.556