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 2rha_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLETPGARDL LLQTASNIXR EGDVVDISLS ELSLRSGLNS ALVKYYFGNK DATA SEQUENCE AGLLKALLDR DXENIVKSVD ALLAKDDXSP EAKLRRHISK CIDTYYDYPY DATA SEQUENCE LNRLLXRLVR DSDEAEAKRI ADQYLLPLHR AYNRFIGEGV KAGVFRPINP DATA SEQUENCE QLFYFTVTGA ADRFFSARLV LKHCFDQDTL TEQLRDSYRE HTVDFIXAGI DATA SEQUENCE LAH 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.517 175.510 0.012 0.000 1.280 10 N CA 0.000 53.059 53.050 0.015 0.000 0.885 10 N CB 0.000 38.542 38.487 0.092 0.000 1.341 11 L N 1.551 122.759 121.223 -0.025 0.000 2.272 11 L HA 0.311 4.651 4.340 0.000 0.000 0.289 11 L C 0.891 177.755 176.870 -0.009 0.000 1.032 11 L CA -0.766 54.065 54.840 -0.014 0.000 0.810 11 L CB 1.142 43.184 42.059 -0.029 0.000 1.205 11 L HN 0.548 nan 8.230 nan 0.000 0.422 12 E N 0.416 120.634 120.200 0.031 0.000 2.366 12 E HA 0.345 4.695 4.350 0.000 0.000 0.266 12 E C -0.106 176.528 176.600 0.056 0.000 1.051 12 E CA -0.764 55.678 56.400 0.071 0.000 0.884 12 E CB 1.198 30.954 29.700 0.094 0.000 1.006 12 E HN 0.651 nan 8.360 nan 0.000 0.417 13 T N -0.453 114.160 114.554 0.098 0.000 3.060 13 T HA 0.435 4.785 4.350 0.000 0.000 0.367 13 T C -2.296 172.461 174.700 0.095 0.000 1.229 13 T CA -1.875 60.274 62.100 0.081 0.000 1.104 13 T CB 0.557 69.468 68.868 0.072 0.000 1.083 13 T HN 0.506 nan 8.240 nan 0.000 0.524 14 P HA 0.345 nan 4.420 nan 0.000 0.266 14 P C 1.216 178.525 177.300 0.015 0.000 1.195 14 P CA 0.835 63.956 63.100 0.035 0.000 0.768 14 P CB 0.396 32.112 31.700 0.026 0.000 0.838 15 G N 1.460 110.252 108.800 -0.013 0.000 2.241 15 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 15 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 15 G C 1.081 175.949 174.900 -0.053 0.000 0.998 15 G CA 0.668 45.753 45.100 -0.025 0.000 0.621 15 G HN 0.756 nan 8.290 nan 0.000 0.519 16 A N 0.309 123.085 122.820 -0.073 0.000 1.897 16 A HA 0.278 4.598 4.320 0.000 0.000 0.215 16 A C 2.118 179.546 177.584 -0.260 0.000 1.181 16 A CA 2.223 54.217 52.037 -0.072 0.000 0.620 16 A CB -0.457 18.611 19.000 0.115 0.000 0.821 16 A HN 0.524 nan 8.150 nan 0.000 0.443 17 R N -0.243 119.858 120.500 -0.665 0.000 2.083 17 R HA -0.185 4.155 4.340 0.000 0.000 0.237 17 R C 1.511 177.724 176.300 -0.145 0.000 1.137 17 R CA 1.997 57.675 56.100 -0.704 0.000 0.951 17 R CB -0.344 29.472 30.300 -0.807 0.000 0.851 17 R HN 0.437 nan 8.270 nan 0.000 0.434 18 D N 0.447 120.778 120.400 -0.116 0.000 2.117 18 D HA -0.179 4.461 4.640 0.000 0.000 0.197 18 D C 1.797 178.092 176.300 -0.007 0.000 0.987 18 D CA 0.875 54.856 54.000 -0.031 0.000 0.829 18 D CB -0.264 40.520 40.800 -0.027 0.000 0.961 18 D HN 0.149 nan 8.370 nan 0.000 0.460 19 L N 0.591 121.806 121.223 -0.014 0.000 2.042 19 L HA -0.127 4.214 4.340 0.000 0.000 0.210 19 L C 2.142 179.028 176.870 0.026 0.000 1.076 19 L CA 1.411 56.256 54.840 0.008 0.000 0.749 19 L CB -0.570 41.496 42.059 0.011 0.000 0.893 19 L HN 0.042 nan 8.230 nan 0.000 0.432 20 L N -1.363 119.894 121.223 0.057 0.000 2.012 20 L HA -0.263 4.077 4.340 0.000 0.000 0.210 20 L C 2.522 179.407 176.870 0.024 0.000 1.073 20 L CA 1.450 56.349 54.840 0.100 0.000 0.748 20 L CB -0.595 41.633 42.059 0.282 0.000 0.891 20 L HN 0.312 nan 8.230 nan 0.000 0.431 21 L N -0.885 120.347 121.223 0.016 0.000 2.056 21 L HA -0.217 4.124 4.340 0.000 0.000 0.207 21 L C 2.661 179.499 176.870 -0.053 0.000 1.078 21 L CA 0.935 55.731 54.840 -0.073 0.000 0.749 21 L CB -0.403 41.621 42.059 -0.058 0.000 0.901 21 L HN 0.274 nan 8.230 nan 0.000 0.433 22 Q N -0.149 119.645 119.800 -0.010 0.000 2.119 22 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 22 Q C 2.067 178.070 176.000 0.005 0.000 0.972 22 Q CA 2.124 57.937 55.803 0.016 0.000 0.847 22 Q CB -0.281 28.475 28.738 0.031 0.000 0.903 22 Q HN 0.373 nan 8.270 nan 0.000 0.433 23 T N 0.242 114.792 114.554 -0.007 0.000 2.708 23 T HA -0.137 4.214 4.350 0.000 0.000 0.266 23 T C 1.751 176.424 174.700 -0.046 0.000 1.037 23 T CA 1.435 63.525 62.100 -0.017 0.000 1.146 23 T CB -0.666 68.198 68.868 -0.007 0.000 0.865 23 T HN 0.448 nan 8.240 nan 0.000 0.435 24 A N 1.205 123.980 122.820 -0.075 0.000 1.883 24 A HA -0.143 4.178 4.320 0.000 0.000 0.217 24 A C 2.589 180.078 177.584 -0.159 0.000 1.186 24 A CA 2.249 54.208 52.037 -0.131 0.000 0.624 24 A CB -1.221 17.670 19.000 -0.181 0.000 0.822 24 A HN 0.445 nan 8.150 nan 0.000 0.444 25 S N -0.051 115.589 115.700 -0.100 0.000 2.359 25 S HA -0.216 4.254 4.470 0.000 0.000 0.224 25 S C 1.990 176.617 174.600 0.044 0.000 1.035 25 S CA 1.806 60.006 58.200 0.001 0.000 1.018 25 S CB -0.580 62.718 63.200 0.163 0.000 0.876 25 S HN 0.664 nan 8.310 nan 0.000 0.448 26 N N 1.221 119.935 118.700 0.023 0.000 2.120 26 N HA 0.067 4.807 4.740 0.000 0.000 0.188 26 N C 0.991 176.480 175.510 -0.035 0.000 1.024 26 N CA 0.692 53.747 53.050 0.008 0.000 0.852 26 N CB -0.671 37.813 38.487 -0.004 0.000 1.003 26 N HN 0.466 nan 8.380 nan 0.000 0.424 30 E N -0.026 120.156 120.200 -0.031 0.000 2.204 30 E HA -0.034 4.316 4.350 0.000 0.000 0.194 30 E C 1.315 177.694 176.600 -0.368 0.000 0.989 30 E CA 1.242 57.507 56.400 -0.225 0.000 0.824 30 E CB 0.069 29.657 29.700 -0.187 0.000 0.756 30 E HN 0.472 nan 8.360 nan 0.000 0.477 31 G N 0.258 108.959 108.800 -0.164 0.000 2.986 31 G HA2 -0.082 3.878 3.960 0.000 0.000 0.213 31 G HA3 -0.082 3.878 3.960 0.000 0.000 0.213 31 G C -0.208 174.661 174.900 -0.051 0.000 1.156 31 G CA -0.117 44.902 45.100 -0.134 0.000 0.763 31 G HN 0.052 nan 8.290 nan 0.000 0.547 32 D N -0.307 120.108 120.400 0.026 0.000 2.708 32 D HA -0.164 4.476 4.640 0.000 0.000 0.236 32 D C 0.525 176.841 176.300 0.026 0.000 1.146 32 D CA 1.262 55.303 54.000 0.068 0.000 0.662 32 D CB -1.892 38.962 40.800 0.091 0.000 1.059 32 D HN 0.570 nan 8.370 nan 0.000 0.428 33 V N -4.595 115.320 119.914 0.001 0.000 3.141 33 V HA 0.713 4.833 4.120 0.000 0.000 0.312 33 V C 0.342 176.405 176.094 -0.052 0.000 1.157 33 V CA -0.883 61.402 62.300 -0.026 0.000 1.041 33 V CB 2.666 34.457 31.823 -0.054 0.000 1.071 33 V HN -0.137 nan 8.190 nan 0.000 0.441 34 V N 1.347 121.224 119.914 -0.063 0.000 2.909 34 V HA 0.531 4.651 4.120 0.000 0.000 0.362 34 V C -0.680 175.338 176.094 -0.126 0.000 1.356 34 V CA 0.471 62.706 62.300 -0.108 0.000 1.195 34 V CB -0.644 31.175 31.823 -0.006 0.000 1.256 34 V HN 1.137 nan 8.190 nan 0.000 0.567 35 D N 0.605 120.929 120.400 -0.127 0.000 2.661 35 D HA 0.566 5.206 4.640 0.000 0.000 0.228 35 D C -0.806 175.425 176.300 -0.116 0.000 1.210 35 D CA -0.315 53.620 54.000 -0.109 0.000 0.826 35 D CB 2.414 43.172 40.800 -0.070 0.000 1.542 35 D HN 0.345 nan 8.370 nan 0.000 0.447 36 I N -1.253 119.254 120.570 -0.106 0.000 2.894 36 I HA 0.688 4.858 4.170 0.000 0.000 0.302 36 I C -0.844 175.233 176.117 -0.067 0.000 1.188 36 I CA -0.883 60.361 61.300 -0.094 0.000 1.014 36 I CB 2.248 40.180 38.000 -0.114 0.000 1.242 36 I HN 0.329 nan 8.210 nan 0.000 0.430 37 S N 4.384 120.053 115.700 -0.053 0.000 2.541 37 S HA 0.500 4.970 4.470 0.000 0.000 0.283 37 S C 0.884 175.466 174.600 -0.029 0.000 1.196 37 S CA -0.930 57.248 58.200 -0.036 0.000 1.062 37 S CB 1.776 64.958 63.200 -0.029 0.000 1.009 37 S HN 0.774 nan 8.310 nan 0.000 0.502 38 L N 2.019 123.232 121.223 -0.016 0.000 2.127 38 L HA -0.155 4.185 4.340 0.000 0.000 0.211 38 L C 2.962 179.834 176.870 0.004 0.000 1.089 38 L CA 1.598 56.439 54.840 0.001 0.000 0.757 38 L CB -0.972 41.097 42.059 0.016 0.000 0.899 38 L HN 0.972 nan 8.230 nan 0.000 0.434 39 S N -0.834 114.865 115.700 -0.003 0.000 2.371 39 S HA -0.230 4.240 4.470 0.000 0.000 0.224 39 S C 1.847 176.442 174.600 -0.008 0.000 1.029 39 S CA 1.108 59.306 58.200 -0.003 0.000 0.978 39 S CB -0.279 62.917 63.200 -0.006 0.000 0.833 39 S HN 0.464 nan 8.310 nan 0.000 0.466 40 E N 0.347 120.536 120.200 -0.017 0.000 2.150 40 E HA -0.096 4.255 4.350 0.000 0.000 0.193 40 E C 1.980 178.568 176.600 -0.020 0.000 0.985 40 E CA 0.934 57.320 56.400 -0.023 0.000 0.814 40 E CB -0.165 29.513 29.700 -0.035 0.000 0.752 40 E HN 0.490 nan 8.360 nan 0.000 0.466 41 L N 0.464 121.677 121.223 -0.017 0.000 2.046 41 L HA -0.132 4.208 4.340 0.000 0.000 0.208 41 L C 2.245 179.121 176.870 0.011 0.000 1.077 41 L CA 1.697 56.532 54.840 -0.008 0.000 0.747 41 L CB -0.532 41.523 42.059 -0.006 0.000 0.896 41 L HN -0.040 nan 8.230 nan 0.000 0.432 42 S N -0.603 115.108 115.700 0.017 0.000 2.368 42 S HA -0.165 4.305 4.470 0.000 0.000 0.225 42 S C 1.825 176.432 174.600 0.012 0.000 1.030 42 S CA 1.578 59.792 58.200 0.023 0.000 0.999 42 S CB -0.487 62.726 63.200 0.022 0.000 0.844 42 S HN 0.390 nan 8.310 nan 0.000 0.459 43 L N 1.777 123.002 121.223 0.003 0.000 2.027 43 L HA 0.000 4.340 4.340 0.000 0.000 0.206 43 L C 2.375 179.243 176.870 -0.004 0.000 1.074 43 L CA 1.664 56.502 54.840 -0.002 0.000 0.745 43 L CB -0.384 41.669 42.059 -0.009 0.000 0.898 43 L HN 0.079 nan 8.230 nan 0.000 0.433 44 R N -0.757 119.739 120.500 -0.007 0.000 2.090 44 R HA -0.010 4.331 4.340 0.000 0.000 0.228 44 R C 2.380 178.679 176.300 -0.001 0.000 1.110 44 R CA 1.358 57.452 56.100 -0.010 0.000 0.973 44 R CB -1.031 29.258 30.300 -0.019 0.000 0.869 44 R HN 0.624 nan 8.270 nan 0.000 0.440 45 S N -1.205 114.499 115.700 0.007 0.000 2.446 45 S HA 0.073 4.544 4.470 0.000 0.000 0.225 45 S C 1.520 176.131 174.600 0.019 0.000 1.016 45 S CA 0.762 58.972 58.200 0.017 0.000 0.943 45 S CB 0.247 63.466 63.200 0.031 0.000 0.786 45 S HN 0.451 nan 8.310 nan 0.000 0.508 46 G N 0.900 109.709 108.800 0.016 0.000 2.159 46 G HA2 -0.205 3.756 3.960 0.000 0.000 0.256 46 G HA3 -0.205 3.756 3.960 0.000 0.000 0.256 46 G C -0.087 174.826 174.900 0.022 0.000 0.977 46 G CA 0.463 45.572 45.100 0.015 0.000 0.652 46 G HN 0.547 nan 8.290 nan 0.000 0.531 47 L N 0.833 122.077 121.223 0.034 0.000 2.334 47 L HA 0.472 4.812 4.340 0.000 0.000 0.272 47 L C 0.767 177.664 176.870 0.044 0.000 1.020 47 L CA -1.090 53.777 54.840 0.046 0.000 0.812 47 L CB 1.332 43.437 42.059 0.077 0.000 1.264 47 L HN 0.380 nan 8.230 nan 0.000 0.439 48 N N 0.732 119.454 118.700 0.036 0.000 2.463 48 N HA 0.135 4.875 4.740 0.000 0.000 0.270 48 N C 0.817 176.353 175.510 0.043 0.000 1.205 48 N CA 0.394 53.461 53.050 0.028 0.000 0.974 48 N CB 1.589 40.082 38.487 0.010 0.000 1.197 48 N HN 0.806 nan 8.380 nan 0.000 0.504 49 S N 1.538 117.260 115.700 0.036 0.000 2.381 49 S HA -0.224 4.246 4.470 0.000 0.000 0.230 49 S C 2.006 176.639 174.600 0.055 0.000 1.052 49 S CA 2.699 60.926 58.200 0.045 0.000 1.068 49 S CB -1.018 62.200 63.200 0.029 0.000 0.918 49 S HN 0.875 nan 8.310 nan 0.000 0.448 50 A N 0.535 123.374 122.820 0.033 0.000 2.032 50 A HA 0.045 4.366 4.320 0.000 0.000 0.221 50 A C 2.226 179.834 177.584 0.039 0.000 1.165 50 A CA 1.459 53.511 52.037 0.025 0.000 0.645 50 A CB -0.526 18.469 19.000 -0.009 0.000 0.807 50 A HN 0.597 nan 8.150 nan 0.000 0.453 51 L N -0.745 120.508 121.223 0.049 0.000 2.093 51 L HA -0.146 4.194 4.340 0.000 0.000 0.208 51 L C 2.514 179.499 176.870 0.191 0.000 1.085 51 L CA 0.980 55.868 54.840 0.081 0.000 0.755 51 L CB -0.454 41.693 42.059 0.146 0.000 0.904 51 L HN 0.276 nan 8.230 nan 0.000 0.435 52 V N 0.556 120.608 119.914 0.229 0.000 2.332 52 V HA -0.339 3.781 4.120 0.000 0.000 0.248 52 V C 3.088 179.334 176.094 0.253 0.000 1.055 52 V CA 2.490 64.998 62.300 0.348 0.000 1.038 52 V CB -1.071 30.920 31.823 0.279 0.000 0.651 52 V HN 0.559 nan 8.190 nan 0.000 0.450 53 K N -0.638 119.847 120.400 0.143 0.000 2.057 53 K HA -0.238 4.083 4.320 0.000 0.000 0.206 53 K C 2.046 178.661 176.600 0.026 0.000 1.050 53 K CA 1.852 58.192 56.287 0.088 0.000 0.935 53 K CB -1.216 31.322 32.500 0.063 0.000 0.715 53 K HN 0.641 nan 8.250 nan 0.000 0.439 54 Y N -0.134 120.079 120.300 -0.144 0.000 2.097 54 Y HA -0.228 4.322 4.550 0.001 0.000 0.282 54 Y C 2.299 177.970 175.900 -0.381 0.000 1.152 54 Y CA 2.067 59.992 58.100 -0.292 0.000 1.136 54 Y CB -0.196 37.997 38.460 -0.444 0.000 0.975 54 Y HN 0.347 nan 8.280 nan 0.000 0.498 55 Y N -1.878 118.246 120.300 -0.293 0.000 2.286 55 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 55 Y C 1.459 176.881 175.900 -0.797 0.000 1.124 55 Y CA 1.571 59.227 58.100 -0.740 0.000 1.178 55 Y CB -0.382 37.385 38.460 -1.155 0.000 1.010 55 Y HN 0.132 nan 8.280 nan 0.000 0.536 56 F N -2.681 117.333 119.950 0.107 0.000 2.784 56 F HA 0.443 4.970 4.527 0.000 0.000 0.323 56 F C 1.849 177.660 175.800 0.018 0.000 1.085 56 F CA 0.251 58.284 58.000 0.056 0.000 1.196 56 F CB 0.384 39.422 39.000 0.064 0.000 1.053 56 F HN 0.025 nan 8.300 nan 0.000 0.578 57 G N 1.273 110.150 108.800 0.128 0.000 3.329 57 G HA2 -0.336 3.625 3.960 0.000 0.000 0.220 57 G HA3 -0.336 3.625 3.960 0.000 0.000 0.220 57 G C 0.182 175.136 174.900 0.091 0.000 1.358 57 G CA 0.487 45.632 45.100 0.075 0.000 0.856 57 G HN 0.603 nan 8.290 nan 0.000 0.551 58 N N -1.297 117.474 118.700 0.118 0.000 3.308 58 N HA 0.412 5.152 4.740 0.000 0.000 0.276 58 N C 0.438 175.994 175.510 0.077 0.000 1.533 58 N CA 0.111 53.212 53.050 0.085 0.000 0.878 58 N CB 0.521 39.037 38.487 0.049 0.000 1.566 58 N HN 0.347 nan 8.380 nan 0.000 0.546 59 K N -0.547 119.873 120.400 0.033 0.000 2.063 59 K HA -0.069 4.251 4.320 0.000 0.000 0.208 59 K C 1.640 178.219 176.600 -0.035 0.000 1.048 59 K CA 1.940 58.220 56.287 -0.011 0.000 0.928 59 K CB -0.638 31.852 32.500 -0.018 0.000 0.713 59 K HN 0.553 nan 8.250 nan 0.000 0.442 60 A N 0.668 123.482 122.820 -0.009 0.000 1.908 60 A HA -0.097 4.224 4.320 0.000 0.000 0.218 60 A C 2.373 179.954 177.584 -0.005 0.000 1.181 60 A CA 1.971 54.002 52.037 -0.009 0.000 0.627 60 A CB -1.294 17.710 19.000 0.008 0.000 0.818 60 A HN 0.572 nan 8.150 nan 0.000 0.445 61 G N -0.314 108.504 108.800 0.030 0.000 2.418 61 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 61 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 61 G C 1.595 176.490 174.900 -0.008 0.000 1.158 61 G CA 1.049 46.193 45.100 0.074 0.000 0.771 61 G HN 0.511 nan 8.290 nan 0.000 0.545 62 L N 0.056 121.180 121.223 -0.164 0.000 2.017 62 L HA 0.040 4.380 4.340 0.000 0.000 0.208 62 L C 2.811 179.420 176.870 -0.436 0.000 1.073 62 L CA 1.110 55.537 54.840 -0.689 0.000 0.745 62 L CB -0.179 41.507 42.059 -0.622 0.000 0.894 62 L HN 0.200 nan 8.230 nan 0.000 0.432 63 L N -0.217 120.863 121.223 -0.238 0.000 2.046 63 L HA -0.237 4.104 4.340 0.000 0.000 0.208 63 L C 2.656 179.455 176.870 -0.117 0.000 1.077 63 L CA 1.342 56.080 54.840 -0.170 0.000 0.747 63 L CB -0.593 41.398 42.059 -0.113 0.000 0.896 63 L HN 0.257 nan 8.230 nan 0.000 0.432 64 K N 0.787 121.146 120.400 -0.069 0.000 2.057 64 K HA -0.117 4.203 4.320 0.000 0.000 0.207 64 K C 2.010 178.601 176.600 -0.015 0.000 1.049 64 K CA 1.661 57.942 56.287 -0.009 0.000 0.931 64 K CB -0.395 32.125 32.500 0.033 0.000 0.714 64 K HN 0.208 nan 8.250 nan 0.000 0.440 65 A N 0.527 123.318 122.820 -0.047 0.000 1.930 65 A HA -0.083 4.238 4.320 0.000 0.000 0.217 65 A C 2.097 179.625 177.584 -0.093 0.000 1.175 65 A CA 1.483 53.508 52.037 -0.020 0.000 0.627 65 A CB -0.674 18.369 19.000 0.072 0.000 0.815 65 A HN 0.360 nan 8.150 nan 0.000 0.443 66 L N -0.690 120.425 121.223 -0.180 0.000 2.017 66 L HA -0.119 4.222 4.340 0.000 0.000 0.208 66 L C 2.250 179.017 176.870 -0.170 0.000 1.073 66 L CA 2.041 56.768 54.840 -0.189 0.000 0.745 66 L CB -0.656 41.276 42.059 -0.212 0.000 0.894 66 L HN 0.367 nan 8.230 nan 0.000 0.432 67 L N -0.391 120.753 121.223 -0.132 0.000 2.017 67 L HA -0.221 4.119 4.340 0.000 0.000 0.208 67 L C 2.118 178.851 176.870 -0.227 0.000 1.073 67 L CA 2.013 56.753 54.840 -0.167 0.000 0.745 67 L CB -1.047 40.945 42.059 -0.112 0.000 0.894 67 L HN 0.317 nan 8.230 nan 0.000 0.432 68 D N -0.598 119.749 120.400 -0.087 0.000 2.116 68 D HA -0.243 4.398 4.640 0.000 0.000 0.193 68 D C 2.274 178.551 176.300 -0.038 0.000 0.998 68 D CA 1.454 55.459 54.000 0.009 0.000 0.836 68 D CB -0.231 40.633 40.800 0.106 0.000 0.951 68 D HN 0.367 nan 8.370 nan 0.000 0.449 69 R N 0.659 121.112 120.500 -0.078 0.000 2.073 69 R HA -0.099 4.241 4.340 0.000 0.000 0.234 69 R C 0.205 176.404 176.300 -0.169 0.000 1.134 69 R CA 1.020 57.063 56.100 -0.096 0.000 0.952 69 R CB -0.009 30.222 30.300 -0.115 0.000 0.850 69 R HN 0.100 nan 8.270 nan 0.000 0.433 73 N N 1.392 120.148 118.700 0.093 0.000 2.216 73 N HA 0.016 4.756 4.740 0.000 0.000 0.183 73 N C 1.826 177.416 175.510 0.134 0.000 1.017 73 N CA 1.054 54.165 53.050 0.102 0.000 0.861 73 N CB 0.137 38.681 38.487 0.095 0.000 0.986 73 N HN 0.203 nan 8.380 nan 0.000 0.428 74 I N 0.268 120.936 120.570 0.164 0.000 2.202 74 I HA -0.204 3.967 4.170 0.000 0.000 0.242 74 I C 2.037 178.295 176.117 0.236 0.000 1.091 74 I CA 0.688 62.138 61.300 0.250 0.000 1.368 74 I CB -0.241 37.956 38.000 0.328 0.000 1.058 74 I HN -0.107 nan 8.210 nan 0.000 0.410 75 V N 1.020 121.052 119.914 0.195 0.000 2.282 75 V HA -0.335 3.785 4.120 0.000 0.000 0.249 75 V C 2.451 178.604 176.094 0.099 0.000 1.057 75 V CA 1.924 64.319 62.300 0.159 0.000 1.032 75 V CB -0.703 31.226 31.823 0.176 0.000 0.645 75 V HN 0.392 nan 8.190 nan 0.000 0.447 76 K N 0.489 120.945 120.400 0.092 0.000 2.097 76 K HA -0.162 4.158 4.320 0.000 0.000 0.206 76 K C 2.420 179.049 176.600 0.047 0.000 1.049 76 K CA 1.707 58.029 56.287 0.059 0.000 0.933 76 K CB -0.349 32.186 32.500 0.058 0.000 0.717 76 K HN 0.659 nan 8.250 nan 0.000 0.442 77 S N 0.486 116.242 115.700 0.093 0.000 2.399 77 S HA -0.094 4.376 4.470 0.000 0.000 0.231 77 S C 2.077 176.668 174.600 -0.015 0.000 1.022 77 S CA 1.108 59.371 58.200 0.106 0.000 0.983 77 S CB -0.426 62.925 63.200 0.252 0.000 0.803 77 S HN 0.019 nan 8.310 nan 0.000 0.480 78 V N 2.073 121.955 119.914 -0.054 0.000 2.488 78 V HA -0.079 4.042 4.120 0.000 0.000 0.246 78 V C 2.634 178.600 176.094 -0.212 0.000 1.046 78 V CA 1.921 64.056 62.300 -0.276 0.000 1.053 78 V CB -0.889 30.839 31.823 -0.158 0.000 0.679 78 V HN 0.431 nan 8.190 nan 0.000 0.458 79 D N 0.647 120.989 120.400 -0.096 0.000 2.144 79 D HA -0.124 4.516 4.640 0.000 0.000 0.199 79 D C 2.145 178.391 176.300 -0.089 0.000 0.984 79 D CA 1.480 55.435 54.000 -0.075 0.000 0.834 79 D CB -0.103 40.679 40.800 -0.029 0.000 0.955 79 D HN 0.375 nan 8.370 nan 0.000 0.465 80 A N 0.134 122.900 122.820 -0.089 0.000 2.070 80 A HA -0.105 4.215 4.320 0.000 0.000 0.220 80 A C 2.391 179.884 177.584 -0.152 0.000 1.159 80 A CA 0.667 52.652 52.037 -0.087 0.000 0.656 80 A CB -0.648 18.320 19.000 -0.054 0.000 0.800 80 A HN 0.335 nan 8.150 nan 0.000 0.453 81 L N -0.974 120.080 121.223 -0.281 0.000 2.043 81 L HA -0.186 4.154 4.340 0.000 0.000 0.212 81 L C 1.998 178.750 176.870 -0.197 0.000 1.075 81 L CA 1.234 55.785 54.840 -0.482 0.000 0.752 81 L CB -0.426 41.101 42.059 -0.888 0.000 0.891 81 L HN 0.384 nan 8.230 nan 0.000 0.432 82 L N -0.579 120.589 121.223 -0.091 0.000 2.592 82 L HA 0.217 4.557 4.340 0.000 0.000 0.227 82 L C 1.170 178.041 176.870 0.001 0.000 1.127 82 L CA -0.653 54.192 54.840 0.008 0.000 0.884 82 L CB -0.372 41.694 42.059 0.011 0.000 1.065 82 L HN 0.093 nan 8.230 nan 0.000 0.457 83 A N 0.950 123.757 122.820 -0.020 0.000 2.531 83 A HA 0.081 4.401 4.320 0.000 0.000 0.236 83 A C 0.429 178.016 177.584 0.006 0.000 1.062 83 A CA 0.036 52.068 52.037 -0.009 0.000 0.760 83 A CB 0.127 19.117 19.000 -0.016 0.000 0.995 83 A HN 0.116 nan 8.150 nan 0.000 0.501 84 K N 3.043 123.447 120.400 0.006 0.000 2.111 84 K HA 0.154 4.474 4.320 0.000 0.000 0.249 84 K C -0.721 175.884 176.600 0.008 0.000 1.157 84 K CA -0.002 56.291 56.287 0.009 0.000 1.048 84 K CB -0.299 32.204 32.500 0.006 0.000 1.498 84 K HN 0.814 nan 8.250 nan 0.000 0.344 85 D N -0.580 119.827 120.400 0.011 0.000 2.627 85 D HA 0.378 5.018 4.640 0.000 0.000 0.259 85 D C -0.306 176.002 176.300 0.014 0.000 1.164 85 D CA -0.606 53.401 54.000 0.011 0.000 1.087 85 D CB 0.467 41.273 40.800 0.011 0.000 1.217 85 D HN -0.036 nan 8.370 nan 0.000 0.630 89 P HA -0.042 nan 4.420 nan 0.000 0.216 89 P C 1.400 178.917 177.300 0.363 0.000 1.150 89 P CA 1.453 64.672 63.100 0.199 0.000 0.837 89 P CB 0.072 31.608 31.700 -0.273 0.000 0.786 90 E N -0.154 120.166 120.200 0.199 0.000 2.051 90 E HA -0.200 4.150 4.350 0.000 0.000 0.192 90 E C 1.937 178.664 176.600 0.212 0.000 0.991 90 E CA 1.285 57.836 56.400 0.251 0.000 0.799 90 E CB -0.502 29.286 29.700 0.147 0.000 0.748 90 E HN 0.081 nan 8.360 nan 0.000 0.449 91 A N 1.135 124.044 122.820 0.149 0.000 1.902 91 A HA -0.196 4.124 4.320 0.000 0.000 0.217 91 A C 2.033 179.685 177.584 0.113 0.000 1.181 91 A CA 1.687 53.790 52.037 0.110 0.000 0.623 91 A CB -0.334 18.711 19.000 0.075 0.000 0.818 91 A HN 0.151 nan 8.150 nan 0.000 0.443 92 K N -0.988 119.494 120.400 0.137 0.000 2.057 92 K HA -0.080 4.240 4.320 0.000 0.000 0.207 92 K C 1.900 178.521 176.600 0.035 0.000 1.049 92 K CA 1.300 57.620 56.287 0.056 0.000 0.931 92 K CB -0.323 32.191 32.500 0.023 0.000 0.714 92 K HN 0.349 nan 8.250 nan 0.000 0.440 93 L N 1.663 122.999 121.223 0.189 0.000 2.056 93 L HA -0.124 4.217 4.340 0.000 0.000 0.207 93 L C 2.053 179.047 176.870 0.207 0.000 1.078 93 L CA 1.559 56.528 54.840 0.215 0.000 0.749 93 L CB -0.317 41.956 42.059 0.357 0.000 0.901 93 L HN 0.035 nan 8.230 nan 0.000 0.433 94 R N -0.919 119.686 120.500 0.174 0.000 2.103 94 R HA -0.221 4.120 4.340 0.000 0.000 0.242 94 R C 2.423 178.778 176.300 0.092 0.000 1.142 94 R CA 1.806 57.979 56.100 0.122 0.000 0.960 94 R CB -0.481 29.877 30.300 0.096 0.000 0.858 94 R HN 0.362 nan 8.270 nan 0.000 0.439 95 R N -0.052 120.500 120.500 0.087 0.000 2.075 95 R HA -0.187 4.153 4.340 0.000 0.000 0.232 95 R C 2.289 178.640 176.300 0.085 0.000 1.126 95 R CA 1.871 58.012 56.100 0.068 0.000 0.963 95 R CB -0.252 30.079 30.300 0.051 0.000 0.858 95 R HN 0.328 nan 8.270 nan 0.000 0.435 96 H N 0.435 119.513 119.070 0.013 0.000 2.353 96 H HA -0.050 4.507 4.556 0.001 0.000 0.300 96 H C 1.829 177.226 175.328 0.116 0.000 1.090 96 H CA 2.239 58.305 56.048 0.029 0.000 1.327 96 H CB -0.212 29.511 29.762 -0.066 0.000 1.383 96 H HN 0.218 nan 8.280 nan 0.000 0.508 97 I N -0.220 120.290 120.570 -0.101 0.000 2.226 97 I HA -0.261 3.909 4.170 0.000 0.000 0.245 97 I C 2.447 178.533 176.117 -0.051 0.000 1.100 97 I CA 1.380 62.612 61.300 -0.113 0.000 1.374 97 I CB -0.368 37.645 38.000 0.022 0.000 1.057 97 I HN 0.239 nan 8.210 nan 0.000 0.413 98 S N 0.602 116.302 115.700 0.001 0.000 2.383 98 S HA -0.148 4.322 4.470 0.000 0.000 0.229 98 S C 1.984 176.614 174.600 0.049 0.000 1.030 98 S CA 1.110 59.329 58.200 0.032 0.000 1.002 98 S CB -0.159 63.062 63.200 0.034 0.000 0.829 98 S HN 0.327 nan 8.310 nan 0.000 0.467 99 K N 0.979 121.400 120.400 0.035 0.000 2.057 99 K HA 0.006 4.327 4.320 0.000 0.000 0.207 99 K C 2.354 179.006 176.600 0.087 0.000 1.049 99 K CA 0.925 57.248 56.287 0.061 0.000 0.931 99 K CB -0.986 31.562 32.500 0.081 0.000 0.714 99 K HN 0.401 nan 8.250 nan 0.000 0.440 100 C N 1.097 120.432 119.300 0.060 0.000 2.413 100 C HA -0.086 4.374 4.460 0.000 0.000 0.276 100 C C 2.820 177.984 174.990 0.291 0.000 1.236 100 C CA 0.441 59.560 59.018 0.169 0.000 1.735 100 C CB -0.911 26.869 27.740 0.067 0.000 2.031 100 C HN 0.374 nan 8.230 nan 0.000 0.474 101 I N 1.002 121.711 120.570 0.231 0.000 2.179 101 I HA -0.195 3.976 4.170 0.000 0.000 0.242 101 I C 2.170 178.491 176.117 0.341 0.000 1.088 101 I CA 1.597 63.120 61.300 0.373 0.000 1.357 101 I CB -0.592 37.600 38.000 0.320 0.000 1.051 101 I HN 0.310 nan 8.210 nan 0.000 0.409 102 D N 0.393 120.898 120.400 0.175 0.000 2.149 102 D HA -0.158 4.482 4.640 0.000 0.000 0.198 102 D C 2.203 178.495 176.300 -0.013 0.000 0.990 102 D CA 1.542 55.581 54.000 0.066 0.000 0.839 102 D CB -0.410 40.411 40.800 0.036 0.000 0.948 102 D HN 0.265 nan 8.370 nan 0.000 0.460 103 T N -0.096 114.463 114.554 0.009 0.000 2.746 103 T HA -0.167 4.184 4.350 0.000 0.000 0.267 103 T C 1.723 176.248 174.700 -0.291 0.000 1.039 103 T CA 0.932 62.958 62.100 -0.123 0.000 1.142 103 T CB -0.373 68.459 68.868 -0.061 0.000 0.866 103 T HN 0.239 nan 8.240 nan 0.000 0.444 104 Y N -0.436 119.845 120.300 -0.032 0.000 2.395 104 Y HA 0.028 4.579 4.550 0.000 0.000 0.293 104 Y C 2.141 177.867 175.900 -0.290 0.000 1.123 104 Y CA 0.255 58.334 58.100 -0.035 0.000 1.227 104 Y CB -0.423 38.147 38.460 0.183 0.000 1.012 104 Y HN 0.259 nan 8.280 nan 0.000 0.552 105 Y N 1.304 121.175 120.300 -0.714 0.000 2.128 105 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 105 Y C 1.839 177.322 175.900 -0.695 0.000 1.154 105 Y CA 1.973 59.308 58.100 -1.275 0.000 1.149 105 Y CB -0.382 37.395 38.460 -1.138 0.000 0.976 105 Y HN 0.064 nan 8.280 nan 0.000 0.505 106 D N -1.234 118.723 120.400 -0.738 0.000 2.123 106 D HA -0.122 4.519 4.640 0.000 0.000 0.200 106 D C -0.154 175.563 176.300 -0.972 0.000 0.976 106 D CA 1.370 54.769 54.000 -1.002 0.000 0.831 106 D CB -0.169 39.806 40.800 -1.376 0.000 0.974 106 D HN 0.364 nan 8.370 nan 0.000 0.469 107 Y N -0.233 119.780 120.300 -0.479 0.000 2.562 107 Y HA 0.271 4.821 4.550 0.000 0.000 0.363 107 Y C -1.782 173.632 175.900 -0.809 0.000 0.991 107 Y CA -2.693 54.910 58.100 -0.828 0.000 1.121 107 Y CB 1.023 38.984 38.460 -0.832 0.000 1.159 107 Y HN -0.068 nan 8.280 nan 0.000 0.651 108 P HA -0.182 nan 4.420 nan 0.000 0.223 108 P C 0.890 178.214 177.300 0.040 0.000 1.151 108 P CA 1.323 64.413 63.100 -0.017 0.000 0.787 108 P CB -0.022 31.706 31.700 0.047 0.000 0.788 109 Y N -1.991 118.371 120.300 0.103 0.000 2.578 109 Y HA 0.154 4.704 4.550 0.000 0.000 0.297 109 Y C 1.935 177.880 175.900 0.075 0.000 1.176 109 Y CA -0.522 57.624 58.100 0.076 0.000 1.315 109 Y CB -1.603 36.874 38.460 0.028 0.000 1.031 109 Y HN -0.238 nan 8.280 nan 0.000 0.524 110 L N 1.697 122.847 121.223 -0.122 0.000 2.042 110 L HA -0.212 4.129 4.340 0.000 0.000 0.210 110 L C 1.672 178.628 176.870 0.142 0.000 1.076 110 L CA 1.552 56.364 54.840 -0.047 0.000 0.749 110 L CB -0.992 40.856 42.059 -0.351 0.000 0.893 110 L HN 0.330 nan 8.230 nan 0.000 0.432 111 N N -0.373 118.483 118.700 0.259 0.000 2.142 111 N HA -0.141 4.600 4.740 0.000 0.000 0.186 111 N C 1.901 177.493 175.510 0.136 0.000 1.023 111 N CA 1.190 54.364 53.050 0.207 0.000 0.852 111 N CB -0.273 38.312 38.487 0.164 0.000 0.998 111 N HN 0.405 nan 8.380 nan 0.000 0.424 112 R N 0.384 120.964 120.500 0.135 0.000 2.096 112 R HA -0.042 4.299 4.340 0.000 0.000 0.235 112 R C 2.104 178.463 176.300 0.099 0.000 1.127 112 R CA 0.637 56.799 56.100 0.102 0.000 0.968 112 R CB -0.430 29.935 30.300 0.108 0.000 0.861 112 R HN 0.129 nan 8.270 nan 0.000 0.440 113 L N 1.264 122.571 121.223 0.140 0.000 2.056 113 L HA -0.048 4.292 4.340 0.000 0.000 0.207 113 L C 1.021 177.934 176.870 0.072 0.000 1.078 113 L CA 1.266 56.166 54.840 0.101 0.000 0.749 113 L CB -0.503 41.652 42.059 0.160 0.000 0.901 113 L HN 0.043 nan 8.230 nan 0.000 0.433 117 L N 1.638 122.882 121.223 0.035 0.000 2.109 117 L HA 0.027 4.367 4.340 0.000 0.000 0.207 117 L C 2.209 179.108 176.870 0.049 0.000 1.086 117 L CA 1.274 56.137 54.840 0.039 0.000 0.760 117 L CB -0.196 41.892 42.059 0.048 0.000 0.910 117 L HN 0.050 nan 8.230 nan 0.000 0.437 118 V N -0.107 119.844 119.914 0.061 0.000 2.295 118 V HA -0.315 3.805 4.120 0.000 0.000 0.246 118 V C 2.648 178.766 176.094 0.041 0.000 1.049 118 V CA 1.947 64.281 62.300 0.058 0.000 1.024 118 V CB -0.707 31.159 31.823 0.071 0.000 0.648 118 V HN 0.468 nan 8.190 nan 0.000 0.447 119 R N -0.052 120.469 120.500 0.035 0.000 2.091 119 R HA -0.198 4.142 4.340 0.000 0.000 0.238 119 R C 1.729 178.041 176.300 0.020 0.000 1.136 119 R CA 2.171 58.286 56.100 0.024 0.000 0.959 119 R CB -0.184 30.128 30.300 0.020 0.000 0.856 119 R HN 0.525 nan 8.270 nan 0.000 0.437 120 D N -0.451 119.961 120.400 0.020 0.000 2.388 120 D HA 0.089 4.730 4.640 0.000 0.000 0.208 120 D C 0.228 176.537 176.300 0.016 0.000 1.035 120 D CA 0.251 54.260 54.000 0.014 0.000 0.875 120 D CB 0.408 41.214 40.800 0.009 0.000 0.984 120 D HN 0.040 nan 8.370 nan 0.000 0.508 121 S N 1.346 117.059 115.700 0.022 0.000 2.600 121 S HA 0.143 4.613 4.470 0.000 0.000 0.265 121 S C 0.096 174.708 174.600 0.020 0.000 1.325 121 S CA -0.684 57.529 58.200 0.023 0.000 1.002 121 S CB 0.758 63.977 63.200 0.030 0.000 0.921 121 S HN 0.251 nan 8.310 nan 0.000 0.554 122 D N 0.090 120.501 120.400 0.019 0.000 2.390 122 D HA -0.010 4.631 4.640 0.000 0.000 0.236 122 D C 0.884 177.194 176.300 0.018 0.000 1.189 122 D CA -0.200 53.809 54.000 0.016 0.000 0.887 122 D CB 0.385 41.194 40.800 0.015 0.000 1.198 122 D HN 0.649 nan 8.370 nan 0.000 0.444 123 E N 0.764 120.973 120.200 0.015 0.000 2.058 123 E HA -0.299 4.051 4.350 0.000 0.000 0.194 123 E C 2.014 178.623 176.600 0.016 0.000 0.997 123 E CA 1.433 57.843 56.400 0.016 0.000 0.801 123 E CB -0.264 29.443 29.700 0.013 0.000 0.746 123 E HN 0.621 nan 8.360 nan 0.000 0.450 124 A N 0.761 123.589 122.820 0.014 0.000 1.902 124 A HA -0.239 4.081 4.320 0.000 0.000 0.217 124 A C 2.029 179.623 177.584 0.015 0.000 1.181 124 A CA 1.857 53.902 52.037 0.013 0.000 0.623 124 A CB -0.555 18.452 19.000 0.011 0.000 0.818 124 A HN 0.334 nan 8.150 nan 0.000 0.443 125 E N 0.063 120.274 120.200 0.019 0.000 2.072 125 E HA 0.008 4.358 4.350 0.000 0.000 0.190 125 E C 1.984 178.603 176.600 0.032 0.000 0.982 125 E CA 1.388 57.803 56.400 0.025 0.000 0.803 125 E CB -0.407 29.309 29.700 0.028 0.000 0.755 125 E HN 0.448 nan 8.360 nan 0.000 0.453 126 A N 1.249 124.088 122.820 0.032 0.000 1.908 126 A HA -0.249 4.071 4.320 0.000 0.000 0.218 126 A C 2.193 179.799 177.584 0.037 0.000 1.181 126 A CA 1.896 53.956 52.037 0.039 0.000 0.627 126 A CB -0.639 18.381 19.000 0.034 0.000 0.818 126 A HN 0.253 nan 8.150 nan 0.000 0.445 127 K N -0.609 119.806 120.400 0.025 0.000 2.057 127 K HA -0.151 4.169 4.320 0.000 0.000 0.207 127 K C 2.344 178.948 176.600 0.008 0.000 1.049 127 K CA 1.227 57.524 56.287 0.016 0.000 0.931 127 K CB -0.216 32.290 32.500 0.010 0.000 0.714 127 K HN 0.429 nan 8.250 nan 0.000 0.440 128 R N 0.506 121.010 120.500 0.007 0.000 2.097 128 R HA -0.152 4.188 4.340 0.000 0.000 0.236 128 R C 2.408 178.694 176.300 -0.024 0.000 1.135 128 R CA 2.105 58.199 56.100 -0.009 0.000 0.934 128 R CB -0.431 29.869 30.300 0.000 0.000 0.846 128 R HN 0.256 nan 8.270 nan 0.000 0.431 129 I N 0.114 120.698 120.570 0.023 0.000 2.142 129 I HA -0.279 3.891 4.170 0.000 0.000 0.240 129 I C 2.642 178.813 176.117 0.089 0.000 1.078 129 I CA 1.343 62.691 61.300 0.080 0.000 1.343 129 I CB -0.497 37.589 38.000 0.142 0.000 1.046 129 I HN 0.253 nan 8.210 nan 0.000 0.405 130 A N 0.634 123.501 122.820 0.079 0.000 1.883 130 A HA -0.266 4.054 4.320 0.000 0.000 0.217 130 A C 1.950 179.554 177.584 0.033 0.000 1.186 130 A CA 2.280 54.367 52.037 0.083 0.000 0.624 130 A CB -0.711 18.327 19.000 0.064 0.000 0.822 130 A HN 0.368 nan 8.150 nan 0.000 0.444 131 D N -1.142 119.250 120.400 -0.013 0.000 2.178 131 D HA -0.149 4.491 4.640 0.000 0.000 0.201 131 D C 2.020 178.281 176.300 -0.065 0.000 0.980 131 D CA 1.486 55.456 54.000 -0.049 0.000 0.842 131 D CB -0.251 40.526 40.800 -0.038 0.000 0.948 131 D HN 0.730 nan 8.370 nan 0.000 0.472 132 Q N -1.263 118.446 119.800 -0.152 0.000 2.163 132 Q HA -0.099 4.242 4.340 0.000 0.000 0.198 132 Q C 0.842 176.661 176.000 -0.301 0.000 0.954 132 Q CA 0.935 56.528 55.803 -0.349 0.000 0.851 132 Q CB 0.239 28.542 28.738 -0.725 0.000 0.928 132 Q HN 0.282 nan 8.270 nan 0.000 0.459 133 Y N -1.126 119.214 120.300 0.067 0.000 2.471 133 Y HA 0.207 4.758 4.550 0.001 0.000 0.249 133 Y C 1.364 177.336 175.900 0.120 0.000 1.116 133 Y CA -0.374 57.781 58.100 0.091 0.000 1.240 133 Y CB 0.367 38.896 38.460 0.115 0.000 1.251 133 Y HN 0.033 nan 8.280 nan 0.000 0.527 134 L N -0.490 120.866 121.223 0.222 0.000 2.017 134 L HA -0.116 4.225 4.340 0.000 0.000 0.208 134 L C 0.199 177.114 176.870 0.076 0.000 1.073 134 L CA 1.237 56.213 54.840 0.227 0.000 0.745 134 L CB -0.041 42.117 42.059 0.166 0.000 0.894 134 L HN 0.104 nan 8.230 nan 0.000 0.432 135 L N 0.664 121.822 121.223 -0.109 0.000 2.388 135 L HA 0.476 4.816 4.340 0.000 0.000 0.267 135 L C -2.525 174.227 176.870 -0.197 0.000 0.995 135 L CA -2.014 52.614 54.840 -0.353 0.000 0.864 135 L CB 1.029 42.879 42.059 -0.349 0.000 1.216 135 L HN -0.260 nan 8.230 nan 0.000 0.430 136 P HA 0.122 nan 4.420 nan 0.000 0.265 136 P C -0.105 177.227 177.300 0.055 0.000 1.193 136 P CA 0.035 63.137 63.100 0.004 0.000 0.765 136 P CB 0.337 32.076 31.700 0.065 0.000 0.823 137 L N 1.707 122.960 121.223 0.050 0.000 3.965 137 L HA -0.276 4.064 4.340 0.000 0.000 0.499 137 L C 2.052 178.915 176.870 -0.012 0.000 1.194 137 L CA 0.118 54.956 54.840 -0.004 0.000 0.707 137 L CB -1.352 40.700 42.059 -0.011 0.000 1.414 137 L HN 0.752 nan 8.230 nan 0.000 0.802 138 H N 0.108 119.173 119.070 -0.009 0.000 2.421 138 H HA -0.133 4.424 4.556 0.000 0.000 0.298 138 H C 1.952 177.300 175.328 0.035 0.000 1.087 138 H CA 1.670 57.712 56.048 -0.010 0.000 1.330 138 H CB -0.085 29.639 29.762 -0.064 0.000 1.388 138 H HN 0.579 nan 8.280 nan 0.000 0.526 139 R N 0.859 121.063 120.500 -0.492 0.000 2.073 139 R HA -0.029 4.311 4.340 0.000 0.000 0.234 139 R C 2.836 179.095 176.300 -0.069 0.000 1.134 139 R CA 1.379 57.329 56.100 -0.249 0.000 0.952 139 R CB -0.287 29.829 30.300 -0.306 0.000 0.850 139 R HN 0.411 nan 8.270 nan 0.000 0.433 140 A N 0.351 123.134 122.820 -0.062 0.000 1.877 140 A HA -0.227 4.094 4.320 0.000 0.000 0.216 140 A C 1.975 179.597 177.584 0.064 0.000 1.186 140 A CA 1.275 53.306 52.037 -0.010 0.000 0.620 140 A CB -0.800 18.170 19.000 -0.049 0.000 0.822 140 A HN 0.363 nan 8.150 nan 0.000 0.443 141 Y N 1.387 121.661 120.300 -0.042 0.000 2.145 141 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 141 Y C 2.378 178.311 175.900 0.055 0.000 1.145 141 Y CA 2.025 60.118 58.100 -0.013 0.000 1.148 141 Y CB -0.325 38.100 38.460 -0.058 0.000 0.981 141 Y HN 0.351 nan 8.280 nan 0.000 0.507 142 N N 0.023 118.876 118.700 0.256 0.000 2.104 142 N HA -0.201 4.539 4.740 0.000 0.000 0.190 142 N C 2.052 177.632 175.510 0.117 0.000 1.024 142 N CA 1.549 54.693 53.050 0.157 0.000 0.853 142 N CB -0.551 37.998 38.487 0.104 0.000 1.008 142 N HN 0.375 nan 8.380 nan 0.000 0.424 143 R N -0.083 120.477 120.500 0.100 0.000 2.073 143 R HA -0.111 4.229 4.340 0.000 0.000 0.234 143 R C 2.185 178.537 176.300 0.086 0.000 1.134 143 R CA 1.106 57.248 56.100 0.069 0.000 0.952 143 R CB -0.512 29.819 30.300 0.051 0.000 0.850 143 R HN 0.197 nan 8.270 nan 0.000 0.433 144 F N 1.212 121.161 119.950 -0.002 0.000 2.095 144 F HA -0.212 4.316 4.527 0.001 0.000 0.298 144 F C 1.862 177.713 175.800 0.084 0.000 1.104 144 F CA 1.391 59.392 58.000 0.001 0.000 1.232 144 F CB -0.128 38.826 39.000 -0.077 0.000 0.987 144 F HN -0.008 nan 8.300 nan 0.000 0.475 145 I N 0.903 121.491 120.570 0.030 0.000 2.202 145 I HA -0.184 3.987 4.170 0.000 0.000 0.242 145 I C 2.879 178.994 176.117 -0.003 0.000 1.091 145 I CA 1.519 62.812 61.300 -0.012 0.000 1.368 145 I CB -2.290 35.728 38.000 0.030 0.000 1.058 145 I HN 0.320 nan 8.210 nan 0.000 0.410 146 G N 0.863 109.659 108.800 -0.006 0.000 2.469 146 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 146 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 146 G C 1.484 176.340 174.900 -0.073 0.000 1.150 146 G CA 0.581 45.668 45.100 -0.022 0.000 0.763 146 G HN 0.338 nan 8.290 nan 0.000 0.561 147 E N 0.566 120.695 120.200 -0.118 0.000 2.285 147 E HA -0.003 4.347 4.350 0.000 0.000 0.194 147 E C 2.649 179.084 176.600 -0.274 0.000 0.997 147 E CA 0.747 57.051 56.400 -0.160 0.000 0.845 147 E CB -0.453 29.168 29.700 -0.132 0.000 0.782 147 E HN 0.401 nan 8.360 nan 0.000 0.491 148 G N 0.653 109.219 108.800 -0.390 0.000 2.430 148 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 148 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 148 G C 1.787 176.418 174.900 -0.448 0.000 1.146 148 G CA 0.435 45.114 45.100 -0.700 0.000 0.793 148 G HN 0.158 nan 8.290 nan 0.000 0.537 149 V N 0.894 120.719 119.914 -0.148 0.000 2.270 149 V HA -0.148 3.972 4.120 0.000 0.000 0.245 149 V C 2.737 178.767 176.094 -0.107 0.000 1.043 149 V CA 2.183 64.438 62.300 -0.074 0.000 1.014 149 V CB -0.479 31.339 31.823 -0.009 0.000 0.645 149 V HN 0.300 nan 8.190 nan 0.000 0.447 150 K N 0.536 120.874 120.400 -0.104 0.000 2.152 150 K HA -0.120 4.200 4.320 0.000 0.000 0.206 150 K C 2.020 178.555 176.600 -0.107 0.000 1.048 150 K CA 1.514 57.747 56.287 -0.089 0.000 0.933 150 K CB -0.393 32.061 32.500 -0.077 0.000 0.721 150 K HN 0.487 nan 8.250 nan 0.000 0.447 151 A N 0.121 122.845 122.820 -0.160 0.000 2.235 151 A HA 0.166 4.486 4.320 0.000 0.000 0.208 151 A C 1.455 178.950 177.584 -0.149 0.000 1.172 151 A CA 0.847 52.789 52.037 -0.159 0.000 0.786 151 A CB -0.418 18.456 19.000 -0.210 0.000 0.804 151 A HN 0.418 nan 8.150 nan 0.000 0.479 152 G N -1.954 106.755 108.800 -0.153 0.000 2.148 152 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 152 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 152 G C 0.876 175.657 174.900 -0.197 0.000 0.981 152 G CA 0.587 45.611 45.100 -0.127 0.000 0.670 152 G HN 0.647 nan 8.290 nan 0.000 0.528 153 V N -0.608 119.120 119.914 -0.311 0.000 2.446 153 V HA 0.331 4.451 4.120 0.000 0.000 0.244 153 V C 1.120 177.040 176.094 -0.290 0.000 1.039 153 V CA 1.388 63.450 62.300 -0.397 0.000 1.045 153 V CB -0.343 31.073 31.823 -0.678 0.000 0.681 153 V HN 0.251 nan 8.190 nan 0.000 0.459 154 F N 0.728 120.575 119.950 -0.171 0.000 2.450 154 F HA 0.612 5.140 4.527 0.000 0.000 0.332 154 F C 0.712 176.422 175.800 -0.150 0.000 1.093 154 F CA -1.997 55.906 58.000 -0.161 0.000 1.003 154 F CB 0.703 39.593 39.000 -0.182 0.000 1.151 154 F HN 0.022 nan 8.300 nan 0.000 0.474 155 R N 1.369 121.917 120.500 0.080 0.000 2.679 155 R HA 0.400 4.740 4.340 0.000 0.000 0.269 155 R C -2.648 173.667 176.300 0.026 0.000 1.076 155 R CA -1.708 54.400 56.100 0.014 0.000 1.160 155 R CB -0.543 29.752 30.300 -0.009 0.000 1.054 155 R HN 0.245 nan 8.270 nan 0.000 0.507 156 P HA 0.013 nan 4.420 nan 0.000 0.263 156 P C -0.822 176.484 177.300 0.010 0.000 1.195 156 P CA 0.290 63.395 63.100 0.010 0.000 0.762 156 P CB 0.331 32.034 31.700 0.005 0.000 0.799 157 I N -0.798 119.774 120.570 0.004 0.000 3.006 157 I HA 0.495 4.665 4.170 0.000 0.000 0.306 157 I C -0.868 175.260 176.117 0.018 0.000 1.250 157 I CA -1.113 60.196 61.300 0.016 0.000 0.996 157 I CB 2.085 40.092 38.000 0.012 0.000 1.261 157 I HN 0.054 nan 8.210 nan 0.000 0.442 158 N N 3.733 122.459 118.700 0.042 0.000 2.408 158 N HA 0.349 5.089 4.740 0.000 0.000 0.257 158 N C -2.026 173.506 175.510 0.036 0.000 1.064 158 N CA -1.564 51.504 53.050 0.029 0.000 0.952 158 N CB 1.744 40.249 38.487 0.030 0.000 1.093 158 N HN 0.442 nan 8.380 nan 0.000 0.490 159 P HA -0.161 nan 4.420 nan 0.000 0.215 159 P C 1.200 178.413 177.300 -0.145 0.000 1.153 159 P CA 1.154 64.232 63.100 -0.036 0.000 0.853 159 P CB 0.344 32.012 31.700 -0.054 0.000 0.788 160 Q N -0.037 119.637 119.800 -0.209 0.000 2.061 160 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 160 Q C 2.007 177.778 176.000 -0.381 0.000 0.984 160 Q CA 1.716 57.291 55.803 -0.379 0.000 0.846 160 Q CB -1.252 27.271 28.738 -0.358 0.000 0.902 160 Q HN 0.166 nan 8.270 nan 0.000 0.421 161 L N -0.558 120.608 121.223 -0.096 0.000 2.046 161 L HA -0.139 4.201 4.340 0.000 0.000 0.208 161 L C 2.326 179.280 176.870 0.140 0.000 1.077 161 L CA 1.403 56.293 54.840 0.083 0.000 0.747 161 L CB -0.701 41.433 42.059 0.125 0.000 0.896 161 L HN 0.293 nan 8.230 nan 0.000 0.432 162 F N 0.126 120.086 119.950 0.016 0.000 2.095 162 F HA -0.330 4.197 4.527 0.001 0.000 0.298 162 F C 2.645 178.519 175.800 0.124 0.000 1.104 162 F CA 1.646 59.691 58.000 0.074 0.000 1.232 162 F CB -0.466 38.588 39.000 0.090 0.000 0.987 162 F HN -0.036 nan 8.300 nan 0.000 0.475 163 Y N -0.048 120.298 120.300 0.076 0.000 2.181 163 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 163 Y C 2.060 177.995 175.900 0.057 0.000 1.146 163 Y CA 1.771 59.890 58.100 0.033 0.000 1.164 163 Y CB -0.840 37.543 38.460 -0.129 0.000 0.982 163 Y HN 0.086 nan 8.280 nan 0.000 0.515 164 F N -0.042 119.882 119.950 -0.043 0.000 2.161 164 F HA -0.216 4.311 4.527 0.000 0.000 0.300 164 F C 2.511 178.198 175.800 -0.188 0.000 1.089 164 F CA 1.728 59.655 58.000 -0.122 0.000 1.282 164 F CB -1.488 37.504 39.000 -0.013 0.000 1.010 164 F HN 0.008 nan 8.300 nan 0.000 0.485 165 T N -0.232 114.336 114.554 0.024 0.000 2.737 165 T HA -0.105 4.245 4.350 0.000 0.000 0.265 165 T C 2.371 176.953 174.700 -0.197 0.000 1.038 165 T CA 1.407 63.456 62.100 -0.085 0.000 1.144 165 T CB -0.638 68.183 68.868 -0.078 0.000 0.866 165 T HN 0.026 nan 8.240 nan 0.000 0.434 166 V N 2.306 122.026 119.914 -0.323 0.000 2.295 166 V HA -0.197 3.923 4.120 0.000 0.000 0.246 166 V C 3.041 178.945 176.094 -0.316 0.000 1.049 166 V CA 2.284 64.393 62.300 -0.318 0.000 1.024 166 V CB -1.318 30.296 31.823 -0.349 0.000 0.648 166 V HN 0.742 nan 8.190 nan 0.000 0.447 167 T N -1.814 112.478 114.554 -0.438 0.000 2.942 167 T HA -0.007 4.344 4.350 0.000 0.000 0.265 167 T C 1.973 176.323 174.700 -0.584 0.000 1.062 167 T CA 1.257 62.967 62.100 -0.650 0.000 1.139 167 T CB -0.589 67.871 68.868 -0.680 0.000 0.883 167 T HN 0.450 nan 8.240 nan 0.000 0.468 168 G N 1.415 110.023 108.800 -0.319 0.000 2.418 168 G HA2 0.057 4.017 3.960 0.000 0.000 0.217 168 G HA3 0.057 4.017 3.960 0.000 0.000 0.217 168 G C 1.913 176.703 174.900 -0.183 0.000 1.158 168 G CA 0.853 45.820 45.100 -0.222 0.000 0.771 168 G HN 0.721 nan 8.290 nan 0.000 0.545 169 A N 1.289 124.012 122.820 -0.161 0.000 1.858 169 A HA 0.223 4.544 4.320 0.000 0.000 0.216 169 A C 2.845 180.401 177.584 -0.047 0.000 1.190 169 A CA 2.490 54.469 52.037 -0.098 0.000 0.617 169 A CB -0.944 17.997 19.000 -0.099 0.000 0.827 169 A HN 0.837 nan 8.150 nan 0.000 0.443 170 A N -0.171 122.607 122.820 -0.071 0.000 1.902 170 A HA -0.199 4.121 4.320 0.000 0.000 0.217 170 A C 1.908 179.521 177.584 0.048 0.000 1.181 170 A CA 2.134 54.201 52.037 0.051 0.000 0.623 170 A CB -0.627 18.476 19.000 0.171 0.000 0.818 170 A HN 0.566 nan 8.150 nan 0.000 0.443 171 D N -0.323 119.998 120.400 -0.132 0.000 2.092 171 D HA -0.188 4.452 4.640 0.000 0.000 0.193 171 D C 2.108 178.415 176.300 0.010 0.000 0.994 171 D CA 1.220 55.213 54.000 -0.012 0.000 0.828 171 D CB -0.241 40.474 40.800 -0.142 0.000 0.963 171 D HN 0.185 nan 8.370 nan 0.000 0.450 172 R N -0.375 120.100 120.500 -0.041 0.000 2.094 172 R HA -0.166 4.174 4.340 0.000 0.000 0.239 172 R C 2.450 178.717 176.300 -0.055 0.000 1.137 172 R CA 1.017 57.095 56.100 -0.037 0.000 0.943 172 R CB -1.484 28.793 30.300 -0.038 0.000 0.850 172 R HN 0.341 nan 8.270 nan 0.000 0.433 173 F N 0.702 120.484 119.950 -0.280 0.000 2.046 173 F HA -0.212 4.315 4.527 0.001 0.000 0.297 173 F C 2.086 177.635 175.800 -0.420 0.000 1.123 173 F CA 1.512 59.223 58.000 -0.481 0.000 1.199 173 F CB -0.553 37.869 39.000 -0.964 0.000 0.972 173 F HN -0.126 nan 8.300 nan 0.000 0.474 174 F N 0.280 120.091 119.950 -0.233 0.000 2.186 174 F HA -0.115 4.412 4.527 0.000 0.000 0.299 174 F C 2.697 178.352 175.800 -0.241 0.000 1.090 174 F CA 1.385 59.217 58.000 -0.280 0.000 1.307 174 F CB -1.411 37.560 39.000 -0.049 0.000 1.019 174 F HN -0.104 nan 8.300 nan 0.000 0.489 175 S N 0.177 115.890 115.700 0.022 0.000 2.368 175 S HA -0.187 4.283 4.470 0.000 0.000 0.225 175 S C 2.406 176.952 174.600 -0.089 0.000 1.030 175 S CA 1.087 59.281 58.200 -0.011 0.000 0.999 175 S CB -0.785 62.429 63.200 0.023 0.000 0.844 175 S HN 0.364 nan 8.310 nan 0.000 0.459 176 A N 2.358 125.090 122.820 -0.146 0.000 1.877 176 A HA -0.112 4.209 4.320 0.000 0.000 0.216 176 A C 2.160 179.610 177.584 -0.223 0.000 1.186 176 A CA 1.155 53.094 52.037 -0.163 0.000 0.620 176 A CB -0.419 18.485 19.000 -0.161 0.000 0.822 176 A HN 0.238 nan 8.150 nan 0.000 0.443 177 R N -0.263 120.014 120.500 -0.372 0.000 2.096 177 R HA -0.022 4.318 4.340 0.000 0.000 0.235 177 R C 2.017 178.155 176.300 -0.270 0.000 1.127 177 R CA 1.140 57.022 56.100 -0.363 0.000 0.968 177 R CB -1.172 28.796 30.300 -0.553 0.000 0.861 177 R HN 0.600 nan 8.270 nan 0.000 0.440 178 L N -0.030 121.033 121.223 -0.266 0.000 2.056 178 L HA -0.106 4.234 4.340 0.000 0.000 0.207 178 L C 2.426 178.979 176.870 -0.527 0.000 1.078 178 L CA 0.728 55.320 54.840 -0.413 0.000 0.749 178 L CB -0.464 41.446 42.059 -0.248 0.000 0.901 178 L HN -0.099 nan 8.230 nan 0.000 0.433 179 V N 0.203 119.975 119.914 -0.237 0.000 2.332 179 V HA -0.294 3.826 4.120 0.000 0.000 0.248 179 V C 2.343 178.331 176.094 -0.178 0.000 1.055 179 V CA 1.720 63.934 62.300 -0.143 0.000 1.038 179 V CB -0.350 31.433 31.823 -0.068 0.000 0.651 179 V HN 0.349 nan 8.190 nan 0.000 0.450 180 L N -0.422 120.727 121.223 -0.124 0.000 2.072 180 L HA -0.154 4.186 4.340 0.000 0.000 0.205 180 L C 2.564 179.421 176.870 -0.022 0.000 1.079 180 L CA 1.675 56.533 54.840 0.030 0.000 0.752 180 L CB -0.664 41.456 42.059 0.101 0.000 0.906 180 L HN 0.291 nan 8.230 nan 0.000 0.436 181 K N 0.175 120.481 120.400 -0.156 0.000 2.032 181 K HA -0.227 4.093 4.320 0.000 0.000 0.209 181 K C 2.008 178.541 176.600 -0.112 0.000 1.048 181 K CA 1.911 58.105 56.287 -0.155 0.000 0.927 181 K CB -0.175 32.167 32.500 -0.263 0.000 0.712 181 K HN 0.463 nan 8.250 nan 0.000 0.441 182 H N -1.297 117.718 119.070 -0.091 0.000 2.462 182 H HA -0.052 4.504 4.556 0.000 0.000 0.292 182 H C 2.168 177.379 175.328 -0.194 0.000 1.049 182 H CA 0.988 56.966 56.048 -0.117 0.000 1.334 182 H CB 0.149 29.847 29.762 -0.107 0.000 1.404 182 H HN 0.262 nan 8.280 nan 0.000 0.544 183 C N -0.408 118.736 119.300 -0.260 0.000 2.507 183 C HA 0.044 4.504 4.460 0.000 0.000 0.280 183 C C 1.190 175.792 174.990 -0.647 0.000 1.345 183 C CA 0.245 58.900 59.018 -0.604 0.000 1.736 183 C CB -0.432 26.625 27.740 -1.138 0.000 2.060 183 C HN 0.451 nan 8.230 nan 0.000 0.498 184 F N 1.007 120.955 119.950 -0.003 0.000 2.729 184 F HA 0.208 4.735 4.527 0.000 0.000 0.315 184 F C 0.568 176.364 175.800 -0.007 0.000 1.102 184 F CA -0.299 57.696 58.000 -0.008 0.000 1.204 184 F CB -0.772 38.216 39.000 -0.020 0.000 1.052 184 F HN 0.197 nan 8.300 nan 0.000 0.551 185 D N 0.335 120.796 120.400 0.101 0.000 2.692 185 D HA -0.303 4.337 4.640 0.000 0.000 0.233 185 D C -0.278 176.068 176.300 0.076 0.000 1.172 185 D CA 0.638 54.682 54.000 0.072 0.000 0.636 185 D CB -1.919 38.915 40.800 0.056 0.000 1.028 185 D HN 0.527 nan 8.370 nan 0.000 0.419 186 Q N -0.062 119.789 119.800 0.085 0.000 3.091 186 Q HA 0.132 4.472 4.340 0.000 0.000 0.301 186 Q C -0.461 175.551 176.000 0.019 0.000 1.337 186 Q CA -0.625 55.212 55.803 0.057 0.000 1.083 186 Q CB 0.492 29.274 28.738 0.075 0.000 1.477 186 Q HN 0.267 nan 8.270 nan 0.000 0.537 187 D N 1.191 121.602 120.400 0.019 0.000 2.383 187 D HA -0.058 4.582 4.640 0.000 0.000 0.275 187 D C 0.784 177.095 176.300 0.017 0.000 1.344 187 D CA 0.521 54.529 54.000 0.013 0.000 0.984 187 D CB 0.659 41.474 40.800 0.025 0.000 1.104 187 D HN 0.454 nan 8.370 nan 0.000 0.524 188 T N 0.474 115.033 114.554 0.009 0.000 2.985 188 T HA 0.116 4.466 4.350 0.000 0.000 0.254 188 T C 1.569 176.299 174.700 0.050 0.000 1.021 188 T CA -0.298 61.814 62.100 0.020 0.000 0.957 188 T CB -0.129 68.738 68.868 -0.001 0.000 1.047 188 T HN 0.282 nan 8.240 nan 0.000 0.511 189 L N 4.337 125.600 121.223 0.068 0.000 2.803 189 L HA 0.211 4.551 4.340 0.000 0.000 0.241 189 L C 0.967 177.906 176.870 0.115 0.000 1.404 189 L CA -0.419 54.505 54.840 0.141 0.000 1.211 189 L CB -1.215 40.992 42.059 0.246 0.000 1.585 189 L HN 0.425 nan 8.230 nan 0.000 0.430 190 T N -4.622 109.979 114.554 0.078 0.000 2.900 190 T HA -0.044 4.306 4.350 0.000 0.000 0.307 190 T C 1.194 175.914 174.700 0.035 0.000 1.065 190 T CA -0.462 61.670 62.100 0.053 0.000 1.105 190 T CB 1.498 70.393 68.868 0.045 0.000 0.979 190 T HN 0.435 nan 8.240 nan 0.000 0.544 191 E N 0.846 121.053 120.200 0.012 0.000 2.114 191 E HA -0.332 4.019 4.350 0.000 0.000 0.199 191 E C 2.009 178.616 176.600 0.013 0.000 1.008 191 E CA 1.762 58.157 56.400 -0.009 0.000 0.810 191 E CB -0.110 29.585 29.700 -0.007 0.000 0.739 191 E HN 0.893 nan 8.360 nan 0.000 0.456 192 Q N 0.144 119.960 119.800 0.026 0.000 2.084 192 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 192 Q C 2.445 178.476 176.000 0.052 0.000 0.978 192 Q CA 1.432 57.256 55.803 0.035 0.000 0.844 192 Q CB -0.101 28.656 28.738 0.031 0.000 0.898 192 Q HN 0.339 nan 8.270 nan 0.000 0.426 193 L N 0.709 121.973 121.223 0.068 0.000 2.005 193 L HA -0.146 4.195 4.340 0.000 0.000 0.207 193 L C 2.226 179.185 176.870 0.148 0.000 1.072 193 L CA 1.776 56.679 54.840 0.104 0.000 0.744 193 L CB -0.287 41.851 42.059 0.131 0.000 0.895 193 L HN 0.064 nan 8.230 nan 0.000 0.433 194 R N -0.286 120.300 120.500 0.145 0.000 2.120 194 R HA -0.135 4.205 4.340 0.000 0.000 0.234 194 R C 1.808 178.194 176.300 0.143 0.000 1.123 194 R CA 1.473 57.685 56.100 0.185 0.000 0.975 194 R CB -0.436 29.872 30.300 0.012 0.000 0.866 194 R HN 0.437 nan 8.270 nan 0.000 0.446 195 D N -0.685 119.759 120.400 0.075 0.000 2.194 195 D HA -0.081 4.559 4.640 0.000 0.000 0.204 195 D C 1.789 178.128 176.300 0.066 0.000 0.964 195 D CA 1.006 55.039 54.000 0.054 0.000 0.846 195 D CB -0.207 40.611 40.800 0.031 0.000 0.962 195 D HN 0.004 nan 8.370 nan 0.000 0.490 196 S N -0.779 114.969 115.700 0.080 0.000 2.383 196 S HA -0.198 4.272 4.470 0.000 0.000 0.227 196 S C 1.962 176.605 174.600 0.071 0.000 1.026 196 S CA 0.671 58.932 58.200 0.102 0.000 0.981 196 S CB -0.328 62.906 63.200 0.057 0.000 0.818 196 S HN 0.312 nan 8.310 nan 0.000 0.472 197 Y N 2.654 122.885 120.300 -0.115 0.000 2.114 197 Y HA -0.081 4.469 4.550 0.001 0.000 0.284 197 Y C 2.512 178.308 175.900 -0.173 0.000 1.143 197 Y CA 2.244 60.154 58.100 -0.317 0.000 1.135 197 Y CB -0.675 37.449 38.460 -0.561 0.000 0.980 197 Y HN 0.166 nan 8.280 nan 0.000 0.499 198 R N 0.647 121.061 120.500 -0.142 0.000 2.115 198 R HA -0.292 4.048 4.340 0.000 0.000 0.239 198 R C 2.374 178.576 176.300 -0.164 0.000 1.133 198 R CA 2.389 58.411 56.100 -0.129 0.000 0.935 198 R CB -0.677 29.634 30.300 0.018 0.000 0.853 198 R HN 0.640 nan 8.270 nan 0.000 0.433 199 E N -0.814 119.342 120.200 -0.073 0.000 2.031 199 E HA -0.240 4.110 4.350 0.000 0.000 0.193 199 E C 1.937 178.474 176.600 -0.106 0.000 0.994 199 E CA 1.666 58.030 56.400 -0.061 0.000 0.800 199 E CB -0.160 29.528 29.700 -0.020 0.000 0.752 199 E HN 0.519 nan 8.360 nan 0.000 0.447 200 H N -0.350 118.600 119.070 -0.200 0.000 2.352 200 H HA -0.083 4.473 4.556 0.000 0.000 0.299 200 H C 2.205 177.399 175.328 -0.222 0.000 1.097 200 H CA 2.202 58.134 56.048 -0.194 0.000 1.311 200 H CB -0.355 29.263 29.762 -0.239 0.000 1.377 200 H HN 0.172 nan 8.280 nan 0.000 0.504 201 T N -0.340 114.034 114.554 -0.300 0.000 2.812 201 T HA -0.095 4.255 4.350 0.000 0.000 0.264 201 T C 2.332 176.956 174.700 -0.126 0.000 1.042 201 T CA 1.159 63.056 62.100 -0.339 0.000 1.140 201 T CB -0.434 67.981 68.868 -0.756 0.000 0.870 201 T HN 0.075 nan 8.240 nan 0.000 0.445 202 V N 2.400 122.241 119.914 -0.121 0.000 2.287 202 V HA -0.213 3.907 4.120 0.000 0.000 0.248 202 V C 2.386 178.481 176.094 0.002 0.000 1.053 202 V CA 1.838 64.118 62.300 -0.035 0.000 1.027 202 V CB -0.633 31.177 31.823 -0.023 0.000 0.646 202 V HN 0.412 nan 8.190 nan 0.000 0.447 203 D N -0.643 119.746 120.400 -0.019 0.000 2.097 203 D HA -0.182 4.458 4.640 0.000 0.000 0.195 203 D C 1.892 178.203 176.300 0.019 0.000 0.989 203 D CA 1.381 55.374 54.000 -0.012 0.000 0.827 203 D CB -0.354 40.409 40.800 -0.061 0.000 0.966 203 D HN 0.455 nan 8.370 nan 0.000 0.456 204 F N 1.302 121.205 119.950 -0.079 0.000 2.102 204 F HA -0.115 4.412 4.527 0.001 0.000 0.298 204 F C 1.227 177.007 175.800 -0.034 0.000 1.105 204 F CA 0.806 58.770 58.000 -0.059 0.000 1.239 204 F CB 0.051 39.003 39.000 -0.080 0.000 0.991 204 F HN -0.219 nan 8.300 nan 0.000 0.474 208 G N 0.399 109.068 108.800 -0.218 0.000 2.450 208 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 208 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 208 G C 1.378 176.265 174.900 -0.021 0.000 1.130 208 G CA 1.618 46.630 45.100 -0.146 0.000 0.760 208 G HN 0.715 nan 8.290 nan 0.000 0.557 209 I N -0.469 120.113 120.570 0.019 0.000 3.616 209 I HA 0.353 4.523 4.170 0.000 0.000 0.296 209 I C 0.393 176.539 176.117 0.048 0.000 1.226 209 I CA -0.239 61.061 61.300 -0.001 0.000 1.394 209 I CB 0.284 38.206 38.000 -0.130 0.000 1.171 209 I HN -0.094 nan 8.210 nan 0.000 0.442 210 L N 2.596 123.866 121.223 0.078 0.000 2.499 210 L HA 0.155 4.495 4.340 0.000 0.000 0.273 210 L C 0.739 177.596 176.870 -0.021 0.000 1.195 210 L CA -0.361 54.538 54.840 0.100 0.000 0.882 210 L CB 0.521 42.632 42.059 0.086 0.000 1.133 210 L HN 0.174 nan 8.230 nan 0.000 0.483 211 A N 2.920 125.658 122.820 -0.137 0.000 2.425 211 A HA 0.408 4.728 4.320 0.000 0.000 0.242 211 A C 0.082 177.330 177.584 -0.562 0.000 1.077 211 A CA -0.136 51.676 52.037 -0.374 0.000 0.781 211 A CB -0.190 18.478 19.000 -0.554 0.000 1.020 211 A HN 1.018 nan 8.150 nan 0.000 0.494 212 H N 0.000 119.073 119.070 0.005 0.000 2.539 212 H HA 0.000 4.556 4.556 0.000 0.000 0.296 212 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 212 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496