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 1xw8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIDLNADLGE GCASDAELLT LVSSANIACG FHAGDAQIXQ ACVREAIKNG DATA SEQUENCE VAIGAHPSFP XXXXXXXSAX QLPPETVYAQ TLYQIGALAT IARAQGGVXR DATA SEQUENCE HVKPHGXLYN QAAKEAQLAD AIARAVYACD PALILVGLAG SELIRAGKQY DATA SEQUENCE GLTTREEVFA DRGYQADGSL VPRSQSGXXX XXEEQALAQT LEXVQHGRVK DATA SEQUENCE SITGEWATVA AQTVCLHGDG XHALAFARRL RSAFXXXXIV VAALEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.488 176.600 -0.188 0.000 0.988 2 K CA 0.000 56.193 56.287 -0.156 0.000 0.838 2 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 3 I N 0.753 121.187 120.570 -0.227 0.000 2.802 3 I HA 0.336 4.513 4.170 0.012 0.000 0.298 3 I C -1.854 174.179 176.117 -0.142 0.000 1.176 3 I CA -0.294 60.874 61.300 -0.221 0.000 1.025 3 I CB 2.276 40.033 38.000 -0.403 0.000 1.243 3 I HN 0.660 nan 8.210 nan 0.000 0.424 4 D N 5.992 126.336 120.400 -0.093 0.000 2.192 4 D HA 0.608 5.255 4.640 0.012 0.000 0.246 4 D C -1.540 174.732 176.300 -0.046 0.000 1.042 4 D CA -0.201 53.756 54.000 -0.072 0.000 0.847 4 D CB 1.163 41.910 40.800 -0.089 0.000 1.186 4 D HN 0.514 nan 8.370 nan 0.000 0.461 5 L N 3.388 124.593 121.223 -0.031 0.000 2.341 5 L HA 0.505 4.852 4.340 0.012 0.000 0.278 5 L C -0.509 176.325 176.870 -0.060 0.000 1.005 5 L CA -1.025 53.803 54.840 -0.019 0.000 0.818 5 L CB 1.594 43.670 42.059 0.028 0.000 1.259 5 L HN 0.558 nan 8.230 nan 0.000 0.418 6 N N 2.170 120.816 118.700 -0.090 0.000 2.265 6 N HA 0.854 5.601 4.740 0.012 0.000 0.300 6 N C -1.313 174.131 175.510 -0.109 0.000 1.148 6 N CA -0.647 52.340 53.050 -0.105 0.000 0.772 6 N CB 2.434 40.831 38.487 -0.151 0.000 1.434 6 N HN 0.623 nan 8.380 nan 0.000 0.481 7 A N 0.498 123.261 122.820 -0.095 0.000 2.515 7 A HA 0.510 4.837 4.320 0.012 0.000 0.298 7 A C -1.707 175.799 177.584 -0.129 0.000 1.059 7 A CA -0.897 51.076 52.037 -0.106 0.000 0.698 7 A CB 1.054 20.019 19.000 -0.059 0.000 1.289 7 A HN 0.730 nan 8.150 nan 0.000 0.404 8 D N 1.793 122.096 120.400 -0.162 0.000 2.277 8 D HA 0.579 5.226 4.640 0.012 0.000 0.249 8 D C 0.026 176.289 176.300 -0.062 0.000 1.134 8 D CA 0.428 54.313 54.000 -0.192 0.000 0.863 8 D CB 1.146 41.829 40.800 -0.195 0.000 1.143 8 D HN 0.451 nan 8.370 nan 0.000 0.458 9 L N -0.680 120.520 121.223 -0.038 0.000 2.194 9 L HA 0.651 4.998 4.340 0.012 0.000 0.248 9 L C 1.288 178.165 176.870 0.012 0.000 1.071 9 L CA -1.392 53.446 54.840 -0.004 0.000 0.901 9 L CB 1.259 43.311 42.059 -0.012 0.000 1.497 9 L HN 0.556 nan 8.230 nan 0.000 0.442 10 G N 0.230 109.030 108.800 -0.001 0.000 2.143 10 G HA2 -0.291 3.676 3.960 0.012 0.000 0.248 10 G HA3 -0.291 3.676 3.960 0.012 0.000 0.248 10 G C 0.421 175.302 174.900 -0.033 0.000 0.991 10 G CA 0.824 45.915 45.100 -0.014 0.000 0.689 10 G HN 0.787 nan 8.290 nan 0.000 0.522 11 E N -0.615 119.577 120.200 -0.013 0.000 2.498 11 E HA 0.414 4.771 4.350 0.012 0.000 0.203 11 E C 2.084 178.679 176.600 -0.008 0.000 1.013 11 E CA 0.738 57.124 56.400 -0.024 0.000 0.927 11 E CB -0.331 29.383 29.700 0.024 0.000 1.012 11 E HN 1.328 nan 8.360 nan 0.000 0.482 12 G N 0.702 109.500 108.800 -0.003 0.000 2.257 12 G HA2 -0.384 3.583 3.960 0.012 0.000 0.267 12 G HA3 -0.384 3.583 3.960 0.012 0.000 0.267 12 G C 0.495 175.403 174.900 0.014 0.000 0.984 12 G CA 0.621 45.722 45.100 0.003 0.000 0.626 12 G HN 0.455 nan 8.290 nan 0.000 0.540 13 C N 0.466 119.779 119.300 0.022 0.000 2.422 13 C HA 0.837 5.304 4.460 0.012 0.000 0.364 13 C C 1.745 176.756 174.990 0.034 0.000 1.251 13 C CA 1.220 60.258 59.018 0.033 0.000 2.441 13 C CB 0.354 28.122 27.740 0.046 0.000 2.393 13 C HN 2.541 nan 8.230 nan 0.000 0.606 14 A N 2.387 125.231 122.820 0.039 0.000 6.359 14 A HA -0.083 4.244 4.320 0.012 0.000 0.256 14 A C 0.263 177.867 177.584 0.034 0.000 2.122 14 A CA 0.773 52.835 52.037 0.041 0.000 0.707 14 A CB -2.037 16.990 19.000 0.045 0.000 1.048 14 A HN 2.361 nan 8.150 nan 0.000 0.373 15 S N -0.456 115.265 115.700 0.035 0.000 2.475 15 S HA 0.543 5.020 4.470 0.012 0.000 0.249 15 S C 0.033 174.647 174.600 0.022 0.000 1.298 15 S CA 0.258 58.476 58.200 0.030 0.000 1.125 15 S CB 1.137 64.360 63.200 0.038 0.000 1.054 15 S HN 0.525 nan 8.310 nan 0.000 0.484 16 D N 2.941 123.351 120.400 0.017 0.000 2.178 16 D HA -0.023 4.624 4.640 0.012 0.000 0.201 16 D C 2.102 178.407 176.300 0.008 0.000 0.980 16 D CA 1.402 55.408 54.000 0.010 0.000 0.842 16 D CB -0.390 40.414 40.800 0.006 0.000 0.948 16 D HN 0.674 nan 8.370 nan 0.000 0.472 17 A N 1.326 124.152 122.820 0.011 0.000 1.849 17 A HA -0.259 4.068 4.320 0.012 0.000 0.217 17 A C 2.080 179.670 177.584 0.010 0.000 1.202 17 A CA 1.755 53.798 52.037 0.010 0.000 0.629 17 A CB -0.732 18.275 19.000 0.012 0.000 0.834 17 A HN 0.212 nan 8.150 nan 0.000 0.447 18 E N -0.954 119.255 120.200 0.015 0.000 2.153 18 E HA -0.155 4.202 4.350 0.012 0.000 0.194 18 E C 1.875 178.480 176.600 0.009 0.000 0.988 18 E CA 0.982 57.392 56.400 0.016 0.000 0.811 18 E CB -0.222 29.494 29.700 0.026 0.000 0.746 18 E HN 0.425 nan 8.360 nan 0.000 0.466 19 L N 0.735 121.963 121.223 0.008 0.000 2.201 19 L HA -0.111 4.236 4.340 0.012 0.000 0.212 19 L C 1.922 178.790 176.870 -0.003 0.000 1.105 19 L CA 1.305 56.146 54.840 0.001 0.000 0.775 19 L CB -0.114 41.947 42.059 0.003 0.000 0.913 19 L HN 0.117 nan 8.230 nan 0.000 0.440 20 L N -1.543 119.680 121.223 -0.000 0.000 2.552 20 L HA -0.086 4.261 4.340 0.012 0.000 0.227 20 L C 1.754 178.623 176.870 -0.001 0.000 1.146 20 L CA 0.623 55.462 54.840 -0.001 0.000 0.858 20 L CB -0.424 41.634 42.059 -0.000 0.000 0.969 20 L HN 0.210 nan 8.230 nan 0.000 0.451 21 T N 0.030 114.584 114.554 -0.000 0.000 3.054 21 T HA 0.044 4.401 4.350 0.012 0.000 0.259 21 T C 1.247 175.946 174.700 -0.002 0.000 1.092 21 T CA 0.575 62.675 62.100 -0.000 0.000 1.121 21 T CB 0.174 69.043 68.868 0.003 0.000 0.912 21 T HN 0.253 nan 8.240 nan 0.000 0.489 22 L N -1.422 119.798 121.223 -0.006 0.000 2.906 22 L HA 0.655 5.002 4.340 0.012 0.000 0.255 22 L C -0.005 176.861 176.870 -0.007 0.000 1.166 22 L CA -0.399 54.435 54.840 -0.009 0.000 0.977 22 L CB -0.017 42.029 42.059 -0.021 0.000 1.313 22 L HN -0.126 nan 8.230 nan 0.000 0.549 23 V N -0.744 119.166 119.914 -0.007 0.000 2.815 23 V HA 0.497 4.624 4.120 0.012 0.000 0.314 23 V C 0.913 177.003 176.094 -0.008 0.000 1.064 23 V CA 0.217 62.511 62.300 -0.009 0.000 0.952 23 V CB 2.367 34.180 31.823 -0.017 0.000 1.020 23 V HN 0.242 nan 8.190 nan 0.000 0.439 24 S N 2.181 117.872 115.700 -0.014 0.000 2.492 24 S HA 0.296 4.773 4.470 0.012 0.000 0.218 24 S C 0.555 175.147 174.600 -0.013 0.000 1.016 24 S CA 0.259 58.450 58.200 -0.016 0.000 0.916 24 S CB 0.137 63.322 63.200 -0.026 0.000 0.791 24 S HN 0.763 nan 8.310 nan 0.000 0.513 25 S N 0.495 116.182 115.700 -0.022 0.000 2.548 25 S HA 0.818 5.295 4.470 0.012 0.000 0.286 25 S C -1.004 173.622 174.600 0.043 0.000 1.098 25 S CA -0.597 57.611 58.200 0.013 0.000 0.930 25 S CB 1.892 65.017 63.200 -0.125 0.000 1.070 25 S HN 0.449 nan 8.310 nan 0.000 0.480 26 A N 2.526 125.424 122.820 0.131 0.000 2.365 26 A HA 0.763 5.090 4.320 0.012 0.000 0.318 26 A C -1.006 176.638 177.584 0.101 0.000 1.091 26 A CA -0.940 51.138 52.037 0.067 0.000 0.763 26 A CB 0.690 19.704 19.000 0.024 0.000 1.248 26 A HN 0.724 nan 8.150 nan 0.000 0.442 27 N N 2.518 121.222 118.700 0.006 0.000 2.511 27 N HA 0.352 5.099 4.740 0.012 0.000 0.249 27 N C -1.074 174.405 175.510 -0.052 0.000 0.971 27 N CA -0.035 52.992 53.050 -0.039 0.000 0.938 27 N CB 1.355 39.693 38.487 -0.249 0.000 1.131 27 N HN 0.574 nan 8.380 nan 0.000 0.505 28 I N 1.341 121.910 120.570 -0.001 0.000 2.342 28 I HA 0.274 4.451 4.170 0.012 0.000 0.291 28 I C 0.997 177.169 176.117 0.093 0.000 1.010 28 I CA -0.808 60.506 61.300 0.024 0.000 1.308 28 I CB 1.020 39.010 38.000 -0.017 0.000 1.400 28 I HN 0.352 nan 8.210 nan 0.000 0.488 29 A N 5.321 128.206 122.820 0.107 0.000 2.520 29 A HA 0.035 4.362 4.320 0.012 0.000 0.235 29 A C 0.495 178.073 177.584 -0.010 0.000 1.065 29 A CA -0.091 51.996 52.037 0.085 0.000 0.764 29 A CB -0.010 18.890 19.000 -0.166 0.000 1.002 29 A HN 0.944 nan 8.150 nan 0.000 0.502 30 C N 1.397 120.681 119.300 -0.026 0.000 2.548 30 C HA 0.562 5.029 4.460 0.012 0.000 0.297 30 C C 1.673 176.638 174.990 -0.041 0.000 1.422 30 C CA 0.120 59.097 59.018 -0.067 0.000 1.785 30 C CB -1.144 26.521 27.740 -0.124 0.000 2.593 30 C HN 1.660 nan 8.230 nan 0.000 0.545 31 G N 0.407 109.199 108.800 -0.012 0.000 2.199 31 G HA2 -0.293 3.674 3.960 0.012 0.000 0.254 31 G HA3 -0.293 3.674 3.960 0.012 0.000 0.254 31 G C 0.415 175.506 174.900 0.319 0.000 0.982 31 G CA 0.458 45.626 45.100 0.114 0.000 0.632 31 G HN 0.357 nan 8.290 nan 0.000 0.529 32 F N 0.960 120.912 119.950 0.004 0.000 2.213 32 F HA 0.210 4.744 4.527 0.011 0.000 0.272 32 F C 2.759 178.572 175.800 0.021 0.000 1.095 32 F CA 1.313 59.343 58.000 0.049 0.000 1.128 32 F CB -1.456 37.617 39.000 0.123 0.000 1.091 32 F HN 0.379 nan 8.300 nan 0.000 0.530 33 H N 0.121 119.311 119.070 0.199 0.000 2.423 33 H HA 0.346 4.909 4.556 0.012 0.000 0.297 33 H C 0.207 175.542 175.328 0.011 0.000 1.075 33 H CA 1.338 57.426 56.048 0.067 0.000 1.342 33 H CB -0.350 29.383 29.762 -0.049 0.000 1.395 33 H HN 0.187 nan 8.280 nan 0.000 0.530 34 A N -0.687 121.715 122.820 -0.697 0.000 2.564 34 A HA 0.562 4.889 4.320 0.012 0.000 0.291 34 A C 0.131 177.518 177.584 -0.327 0.000 1.102 34 A CA 0.024 51.791 52.037 -0.451 0.000 0.660 34 A CB 0.803 19.535 19.000 -0.446 0.000 1.283 34 A HN 1.021 nan 8.150 nan 0.000 0.430 35 G N -0.111 108.590 108.800 -0.166 0.000 2.855 35 G HA2 0.441 4.408 3.960 0.012 0.000 0.352 35 G HA3 0.441 4.408 3.960 0.012 0.000 0.352 35 G C -0.715 174.157 174.900 -0.046 0.000 1.415 35 G CA 1.016 46.059 45.100 -0.095 0.000 0.871 35 G HN 2.637 nan 8.290 nan 0.000 0.543 36 D N -2.597 117.788 120.400 -0.024 0.000 2.665 36 D HA 0.760 5.407 4.640 0.012 0.000 0.287 36 D C 1.088 177.385 176.300 -0.005 0.000 1.266 36 D CA 0.491 54.492 54.000 0.002 0.000 0.830 36 D CB 0.737 41.541 40.800 0.007 0.000 1.356 36 D HN 1.521 nan 8.370 nan 0.000 0.437 37 A N -0.191 122.630 122.820 0.003 0.000 1.892 37 A HA -0.287 4.040 4.320 0.012 0.000 0.218 37 A C 2.015 179.591 177.584 -0.014 0.000 1.188 37 A CA 2.823 54.854 52.037 -0.010 0.000 0.631 37 A CB -1.130 17.866 19.000 -0.007 0.000 0.822 37 A HN 0.600 nan 8.150 nan 0.000 0.447 38 Q N 0.077 119.872 119.800 -0.009 0.000 2.084 38 Q HA -0.032 4.315 4.340 0.012 0.000 0.202 38 Q C 0.935 176.928 176.000 -0.012 0.000 0.978 38 Q CA 1.141 56.938 55.803 -0.010 0.000 0.844 38 Q CB -0.534 28.201 28.738 -0.006 0.000 0.898 38 Q HN 0.686 nan 8.270 nan 0.000 0.426 42 A N 0.358 123.169 122.820 -0.015 0.000 1.929 42 A HA -0.032 4.295 4.320 0.012 0.000 0.216 42 A C 1.966 179.542 177.584 -0.012 0.000 1.176 42 A CA 1.288 53.318 52.037 -0.012 0.000 0.628 42 A CB -0.689 18.305 19.000 -0.009 0.000 0.816 42 A HN 0.587 nan 8.150 nan 0.000 0.444 43 C N -1.174 118.117 119.300 -0.014 0.000 2.429 43 C HA -0.056 4.411 4.460 0.012 0.000 0.277 43 C C 2.711 177.692 174.990 -0.016 0.000 1.262 43 C CA 1.016 60.025 59.018 -0.014 0.000 1.733 43 C CB -1.202 26.529 27.740 -0.016 0.000 2.010 43 C HN 0.452 nan 8.230 nan 0.000 0.483 44 V N 1.003 120.904 119.914 -0.021 0.000 2.295 44 V HA -0.238 3.889 4.120 0.012 0.000 0.246 44 V C 2.681 178.765 176.094 -0.017 0.000 1.049 44 V CA 2.244 64.531 62.300 -0.023 0.000 1.024 44 V CB -0.752 31.053 31.823 -0.029 0.000 0.648 44 V HN 0.521 nan 8.190 nan 0.000 0.447 45 R N -0.082 120.409 120.500 -0.015 0.000 2.091 45 R HA -0.224 4.123 4.340 0.012 0.000 0.238 45 R C 2.267 178.561 176.300 -0.009 0.000 1.136 45 R CA 1.951 58.044 56.100 -0.012 0.000 0.959 45 R CB -0.170 30.124 30.300 -0.011 0.000 0.856 45 R HN 0.442 nan 8.270 nan 0.000 0.437 46 E N 0.180 120.375 120.200 -0.008 0.000 2.106 46 E HA -0.090 4.267 4.350 0.012 0.000 0.192 46 E C 1.703 178.300 176.600 -0.005 0.000 0.984 46 E CA 1.382 57.779 56.400 -0.005 0.000 0.806 46 E CB -0.194 29.504 29.700 -0.004 0.000 0.750 46 E HN 0.477 nan 8.360 nan 0.000 0.458 47 A N 0.977 123.793 122.820 -0.006 0.000 1.877 47 A HA -0.163 4.164 4.320 0.012 0.000 0.216 47 A C 2.283 179.865 177.584 -0.003 0.000 1.186 47 A CA 1.618 53.653 52.037 -0.003 0.000 0.620 47 A CB -0.900 18.097 19.000 -0.005 0.000 0.822 47 A HN 0.440 nan 8.150 nan 0.000 0.443 48 I N -2.258 118.308 120.570 -0.006 0.000 2.493 48 I HA -0.152 4.025 4.170 0.012 0.000 0.254 48 I C 2.121 178.236 176.117 -0.004 0.000 1.160 48 I CA 2.178 63.475 61.300 -0.006 0.000 1.445 48 I CB -0.311 37.684 38.000 -0.009 0.000 1.086 48 I HN 0.300 nan 8.210 nan 0.000 0.433 49 K N 1.772 122.169 120.400 -0.004 0.000 2.057 49 K HA -0.168 4.159 4.320 0.012 0.000 0.207 49 K C 1.249 177.848 176.600 -0.002 0.000 1.049 49 K CA 2.208 58.493 56.287 -0.003 0.000 0.931 49 K CB -0.139 32.359 32.500 -0.003 0.000 0.714 49 K HN 0.403 nan 8.250 nan 0.000 0.440 50 N N -0.596 118.103 118.700 -0.002 0.000 2.336 50 N HA 0.110 4.857 4.740 0.012 0.000 0.189 50 N C 0.069 175.579 175.510 -0.001 0.000 1.113 50 N CA 0.722 53.772 53.050 -0.001 0.000 0.858 50 N CB 1.179 39.666 38.487 -0.000 0.000 0.970 50 N HN 0.412 nan 8.380 nan 0.000 0.471 51 G N 0.054 108.853 108.800 -0.001 0.000 2.221 51 G HA2 -0.247 3.720 3.960 0.012 0.000 0.265 51 G HA3 -0.247 3.720 3.960 0.012 0.000 0.265 51 G C -0.311 174.591 174.900 0.003 0.000 1.041 51 G CA 0.095 45.195 45.100 -0.000 0.000 0.807 51 G HN 0.171 nan 8.290 nan 0.000 0.502 52 V N 0.478 120.395 119.914 0.006 0.000 2.481 52 V HA 0.732 4.859 4.120 0.012 0.000 0.286 52 V C 1.021 177.131 176.094 0.026 0.000 1.042 52 V CA -0.379 61.929 62.300 0.013 0.000 0.928 52 V CB 1.585 33.415 31.823 0.012 0.000 0.986 52 V HN 1.156 nan 8.190 nan 0.000 0.462 53 A N 6.089 128.936 122.820 0.045 0.000 2.492 53 A HA 0.475 4.802 4.320 0.012 0.000 0.254 53 A C -0.075 177.570 177.584 0.102 0.000 1.091 53 A CA -0.074 52.009 52.037 0.077 0.000 0.768 53 A CB -0.294 18.772 19.000 0.110 0.000 1.028 53 A HN 0.761 nan 8.150 nan 0.000 0.498 54 I N 2.512 123.100 120.570 0.030 0.000 2.416 54 I HA 0.457 4.634 4.170 0.012 0.000 0.288 54 I C 1.014 176.996 176.117 -0.224 0.000 1.051 54 I CA 0.481 61.752 61.300 -0.048 0.000 1.375 54 I CB 1.194 39.160 38.000 -0.056 0.000 1.407 54 I HN 0.695 nan 8.210 nan 0.000 0.516 55 G N 4.008 112.564 108.800 -0.406 0.000 2.660 55 G HA2 0.740 4.707 3.960 0.012 0.000 0.294 55 G HA3 0.740 4.707 3.960 0.012 0.000 0.294 55 G C -1.470 173.196 174.900 -0.391 0.000 1.369 55 G CA -0.657 43.878 45.100 -0.941 0.000 0.912 55 G HN 0.754 nan 8.290 nan 0.000 0.479 56 A N -0.097 122.560 122.820 -0.272 0.000 2.303 56 A HA 0.638 4.965 4.320 0.012 0.000 0.317 56 A C -0.494 177.131 177.584 0.068 0.000 1.149 56 A CA -0.533 51.457 52.037 -0.078 0.000 0.822 56 A CB 1.053 20.006 19.000 -0.078 0.000 1.131 56 A HN 0.856 nan 8.150 nan 0.000 0.493 57 H N 1.988 121.052 119.070 -0.011 0.000 2.429 57 H HA 0.357 4.920 4.556 0.011 0.000 0.237 57 H C -2.622 172.742 175.328 0.061 0.000 1.378 57 H CA -2.372 53.705 56.048 0.048 0.000 1.170 57 H CB 0.241 30.051 29.762 0.080 0.000 1.671 57 H HN 0.425 nan 8.280 nan 0.000 0.541 58 P HA 0.079 nan 4.420 nan 0.000 0.269 58 P C -0.212 177.019 177.300 -0.116 0.000 1.209 58 P CA 0.229 63.281 63.100 -0.080 0.000 0.776 58 P CB 1.693 33.340 31.700 -0.088 0.000 0.876 59 S N 1.724 117.401 115.700 -0.038 0.000 2.811 59 S HA 0.590 5.067 4.470 0.012 0.000 0.311 59 S C -0.341 174.378 174.600 0.199 0.000 1.152 59 S CA -0.858 57.354 58.200 0.021 0.000 0.864 59 S CB 0.687 63.949 63.200 0.104 0.000 1.226 59 S HN 0.268 nan 8.310 nan 0.000 0.541 60 F N 2.350 122.418 119.950 0.197 0.000 2.403 60 F HA 0.411 4.944 4.527 0.011 0.000 0.320 60 F C -1.310 174.658 175.800 0.281 0.000 1.176 60 F CA -1.826 56.294 58.000 0.201 0.000 1.206 60 F CB 0.931 40.002 39.000 0.118 0.000 1.235 60 F HN 0.461 nan 8.300 nan 0.000 0.565 73 L N 5.896 127.083 121.223 -0.061 0.000 2.265 73 L HA 0.587 4.934 4.340 0.012 0.000 0.289 73 L C -2.405 174.483 176.870 0.029 0.000 1.033 73 L CA -1.548 53.262 54.840 -0.052 0.000 0.814 73 L CB 1.063 43.043 42.059 -0.132 0.000 1.203 73 L HN 0.492 nan 8.230 nan 0.000 0.423 74 P HA 0.005 nan 4.420 nan 0.000 0.263 74 P C -1.942 175.405 177.300 0.079 0.000 1.168 74 P CA -0.650 62.476 63.100 0.044 0.000 0.759 74 P CB 0.038 31.755 31.700 0.029 0.000 0.782 75 P HA -0.264 nan 4.420 nan 0.000 0.217 75 P C 1.327 178.698 177.300 0.118 0.000 1.151 75 P CA 1.558 64.719 63.100 0.102 0.000 0.849 75 P CB 0.257 31.996 31.700 0.065 0.000 0.787 76 E N 0.007 120.249 120.200 0.070 0.000 2.097 76 E HA -0.150 4.207 4.350 0.012 0.000 0.196 76 E C 1.975 178.679 176.600 0.173 0.000 1.000 76 E CA 2.209 58.653 56.400 0.074 0.000 0.804 76 E CB -1.155 28.561 29.700 0.026 0.000 0.740 76 E HN 0.201 nan 8.360 nan 0.000 0.454 77 T N -0.352 114.284 114.554 0.138 0.000 2.737 77 T HA -0.107 4.250 4.350 0.012 0.000 0.265 77 T C 1.940 176.758 174.700 0.196 0.000 1.038 77 T CA 1.376 63.562 62.100 0.144 0.000 1.144 77 T CB -0.392 68.535 68.868 0.097 0.000 0.866 77 T HN 0.018 nan 8.240 nan 0.000 0.434 78 V N 0.778 120.825 119.914 0.222 0.000 2.343 78 V HA -0.187 3.940 4.120 0.012 0.000 0.247 78 V C 2.050 178.278 176.094 0.223 0.000 1.051 78 V CA 1.669 64.123 62.300 0.256 0.000 1.036 78 V CB -0.842 31.146 31.823 0.276 0.000 0.654 78 V HN 0.522 nan 8.190 nan 0.000 0.451 79 Y N 1.665 122.019 120.300 0.090 0.000 2.097 79 Y HA -0.290 4.267 4.550 0.011 0.000 0.282 79 Y C 2.422 178.367 175.900 0.075 0.000 1.152 79 Y CA 2.031 60.170 58.100 0.065 0.000 1.136 79 Y CB -0.631 37.855 38.460 0.044 0.000 0.975 79 Y HN 0.135 nan 8.280 nan 0.000 0.498 80 A N 0.328 123.282 122.820 0.224 0.000 1.883 80 A HA -0.282 4.045 4.320 0.012 0.000 0.217 80 A C 2.119 179.752 177.584 0.083 0.000 1.186 80 A CA 2.126 54.230 52.037 0.112 0.000 0.624 80 A CB -0.888 18.226 19.000 0.189 0.000 0.822 80 A HN 0.717 nan 8.150 nan 0.000 0.444 81 Q N -1.127 118.756 119.800 0.137 0.000 2.167 81 Q HA -0.104 4.243 4.340 0.012 0.000 0.202 81 Q C 2.144 178.187 176.000 0.073 0.000 0.970 81 Q CA 1.751 57.667 55.803 0.187 0.000 0.855 81 Q CB -0.285 28.640 28.738 0.313 0.000 0.911 81 Q HN 0.694 nan 8.270 nan 0.000 0.438 82 T N 1.191 115.754 114.554 0.015 0.000 2.737 82 T HA -0.082 4.275 4.350 0.012 0.000 0.265 82 T C 1.848 176.487 174.700 -0.102 0.000 1.038 82 T CA 0.739 62.803 62.100 -0.060 0.000 1.144 82 T CB -0.182 68.653 68.868 -0.056 0.000 0.866 82 T HN 0.166 nan 8.240 nan 0.000 0.434 83 L N -0.240 120.889 121.223 -0.156 0.000 2.012 83 L HA -0.152 4.195 4.340 0.012 0.000 0.210 83 L C 2.368 179.197 176.870 -0.068 0.000 1.073 83 L CA 1.766 56.508 54.840 -0.165 0.000 0.748 83 L CB -0.606 41.303 42.059 -0.250 0.000 0.891 83 L HN 0.282 nan 8.230 nan 0.000 0.431 84 Y N 0.813 121.041 120.300 -0.120 0.000 2.069 84 Y HA -0.389 4.168 4.550 0.011 0.000 0.278 84 Y C 2.726 178.535 175.900 -0.150 0.000 1.175 84 Y CA 2.139 60.190 58.100 -0.082 0.000 1.134 84 Y CB -0.232 38.233 38.460 0.008 0.000 0.965 84 Y HN 0.218 nan 8.280 nan 0.000 0.498 85 Q N -0.220 119.545 119.800 -0.059 0.000 2.049 85 Q HA -0.114 4.233 4.340 0.012 0.000 0.198 85 Q C 2.399 178.292 176.000 -0.179 0.000 0.971 85 Q CA 2.059 57.735 55.803 -0.212 0.000 0.833 85 Q CB -0.271 28.255 28.738 -0.353 0.000 0.896 85 Q HN 0.789 nan 8.270 nan 0.000 0.434 86 I N -2.962 117.522 120.570 -0.144 0.000 2.617 86 I HA 0.073 4.250 4.170 0.012 0.000 0.256 86 I C 1.952 177.990 176.117 -0.130 0.000 1.167 86 I CA 1.302 62.527 61.300 -0.124 0.000 1.469 86 I CB -0.526 37.413 38.000 -0.101 0.000 1.098 86 I HN 0.027 nan 8.210 nan 0.000 0.436 87 G N 1.015 109.726 108.800 -0.148 0.000 2.403 87 G HA2 -0.057 3.910 3.960 0.012 0.000 0.216 87 G HA3 -0.057 3.910 3.960 0.012 0.000 0.216 87 G C 1.797 176.597 174.900 -0.167 0.000 1.154 87 G CA 0.738 45.751 45.100 -0.146 0.000 0.784 87 G HN 0.550 nan 8.290 nan 0.000 0.538 88 A N 0.591 123.277 122.820 -0.224 0.000 1.877 88 A HA 0.066 4.393 4.320 0.012 0.000 0.216 88 A C 2.327 179.824 177.584 -0.144 0.000 1.186 88 A CA 1.649 53.554 52.037 -0.220 0.000 0.620 88 A CB -0.464 18.365 19.000 -0.285 0.000 0.822 88 A HN 0.437 nan 8.150 nan 0.000 0.443 89 L N -0.328 120.817 121.223 -0.130 0.000 2.093 89 L HA 0.030 4.377 4.340 0.012 0.000 0.208 89 L C 2.618 179.433 176.870 -0.092 0.000 1.085 89 L CA 2.054 56.834 54.840 -0.100 0.000 0.755 89 L CB -0.774 41.227 42.059 -0.095 0.000 0.904 89 L HN 0.330 nan 8.230 nan 0.000 0.435 90 A N -1.486 121.275 122.820 -0.097 0.000 1.933 90 A HA -0.197 4.130 4.320 0.012 0.000 0.218 90 A C 2.250 179.789 177.584 -0.074 0.000 1.175 90 A CA 2.285 54.271 52.037 -0.085 0.000 0.628 90 A CB -1.160 17.788 19.000 -0.086 0.000 0.814 90 A HN 0.509 nan 8.150 nan 0.000 0.444 91 T N 0.054 114.559 114.554 -0.081 0.000 2.821 91 T HA -0.019 4.338 4.350 0.012 0.000 0.267 91 T C 1.773 176.437 174.700 -0.061 0.000 1.046 91 T CA 1.359 63.416 62.100 -0.070 0.000 1.139 91 T CB -0.328 68.492 68.868 -0.080 0.000 0.871 91 T HN 0.420 nan 8.240 nan 0.000 0.454 92 I N 1.209 121.740 120.570 -0.066 0.000 2.315 92 I HA -0.132 4.045 4.170 0.012 0.000 0.248 92 I C 2.856 178.945 176.117 -0.047 0.000 1.117 92 I CA 0.904 62.172 61.300 -0.054 0.000 1.404 92 I CB -0.392 37.575 38.000 -0.056 0.000 1.071 92 I HN 0.190 nan 8.210 nan 0.000 0.419 93 A N 0.896 123.685 122.820 -0.052 0.000 1.858 93 A HA -0.197 4.130 4.320 0.012 0.000 0.216 93 A C 2.383 179.943 177.584 -0.039 0.000 1.190 93 A CA 1.437 53.446 52.037 -0.046 0.000 0.617 93 A CB -0.591 18.376 19.000 -0.054 0.000 0.827 93 A HN 0.278 nan 8.150 nan 0.000 0.443 94 R N -0.546 119.928 120.500 -0.042 0.000 2.152 94 R HA -0.082 4.264 4.340 0.012 0.000 0.232 94 R C 2.330 178.612 176.300 -0.030 0.000 1.117 94 R CA 0.994 57.073 56.100 -0.035 0.000 0.981 94 R CB -0.443 29.835 30.300 -0.038 0.000 0.870 94 R HN 0.532 nan 8.270 nan 0.000 0.451 95 A N 0.894 123.694 122.820 -0.032 0.000 2.019 95 A HA -0.181 4.146 4.320 0.012 0.000 0.219 95 A C 1.694 179.264 177.584 -0.023 0.000 1.164 95 A CA 1.172 53.192 52.037 -0.028 0.000 0.644 95 A CB -0.134 18.849 19.000 -0.029 0.000 0.805 95 A HN 0.340 nan 8.150 nan 0.000 0.449 96 Q N -1.716 118.070 119.800 -0.024 0.000 2.280 96 Q HA 0.296 4.643 4.340 0.012 0.000 0.201 96 Q C 0.889 176.878 176.000 -0.018 0.000 0.890 96 Q CA 0.260 56.051 55.803 -0.020 0.000 0.947 96 Q CB 0.284 29.009 28.738 -0.020 0.000 1.081 96 Q HN 0.839 nan 8.270 nan 0.000 0.502 97 G N 0.375 109.163 108.800 -0.020 0.000 2.143 97 G HA2 -0.234 3.733 3.960 0.012 0.000 0.248 97 G HA3 -0.234 3.733 3.960 0.012 0.000 0.248 97 G C 0.248 175.137 174.900 -0.018 0.000 0.991 97 G CA -0.102 44.987 45.100 -0.018 0.000 0.689 97 G HN 0.503 nan 8.290 nan 0.000 0.522 98 G N -1.794 106.993 108.800 -0.022 0.000 2.521 98 G HA2 0.862 4.829 3.960 0.012 0.000 0.323 98 G HA3 0.862 4.829 3.960 0.012 0.000 0.323 98 G C -0.326 174.558 174.900 -0.027 0.000 1.211 98 G CA -0.020 45.066 45.100 -0.022 0.000 0.979 98 G HN 0.978 nan 8.290 nan 0.000 0.490 102 H N -2.121 116.944 119.070 -0.007 0.000 2.990 102 H HA 0.792 5.355 4.556 0.012 0.000 0.336 102 H C -1.115 174.220 175.328 0.011 0.000 1.306 102 H CA -1.007 55.043 56.048 0.002 0.000 1.118 102 H CB 1.747 31.512 29.762 0.005 0.000 1.856 102 H HN -0.169 nan 8.280 nan 0.000 0.538 103 V N 0.727 120.716 119.914 0.124 0.000 2.686 103 V HA 0.431 4.558 4.120 0.012 0.000 0.306 103 V C -0.732 175.482 176.094 0.199 0.000 1.065 103 V CA -0.785 61.565 62.300 0.083 0.000 0.894 103 V CB 1.680 33.527 31.823 0.039 0.000 1.004 103 V HN 0.829 nan 8.190 nan 0.000 0.424 104 K N 5.451 125.993 120.400 0.235 0.000 2.545 104 K HA 0.546 4.873 4.320 0.012 0.000 0.252 104 K C -2.928 173.862 176.600 0.317 0.000 0.948 104 K CA -1.940 54.524 56.287 0.295 0.000 0.827 104 K CB 2.704 35.386 32.500 0.303 0.000 1.128 104 K HN 0.346 nan 8.250 nan 0.000 0.429 105 P HA -0.041 nan 4.420 nan 0.000 0.268 105 P C -1.169 176.182 177.300 0.085 0.000 1.208 105 P CA 0.036 63.219 63.100 0.137 0.000 0.777 105 P CB 0.394 32.163 31.700 0.116 0.000 0.875 106 H N 1.031 119.885 119.070 -0.359 0.000 2.502 106 H HA 0.556 5.119 4.556 0.012 0.000 0.338 106 H C 0.881 176.016 175.328 -0.321 0.000 1.155 106 H CA 0.369 56.017 56.048 -0.667 0.000 1.237 106 H CB 0.354 29.344 29.762 -1.285 0.000 1.534 106 H HN 0.678 nan 8.280 nan 0.000 0.523 110 Y N 1.423 121.569 120.300 -0.257 0.000 2.145 110 Y HA -0.134 4.423 4.550 0.011 0.000 0.286 110 Y C 2.033 177.882 175.900 -0.085 0.000 1.145 110 Y CA 2.657 60.679 58.100 -0.131 0.000 1.148 110 Y CB -0.269 38.133 38.460 -0.096 0.000 0.981 110 Y HN 0.430 nan 8.280 nan 0.000 0.507 111 N N -0.398 118.395 118.700 0.153 0.000 2.104 111 N HA -0.224 4.523 4.740 0.012 0.000 0.190 111 N C 1.756 177.261 175.510 -0.008 0.000 1.024 111 N CA 1.544 54.637 53.050 0.071 0.000 0.853 111 N CB -0.170 38.355 38.487 0.065 0.000 1.008 111 N HN 0.550 nan 8.380 nan 0.000 0.424 112 Q N 0.152 119.959 119.800 0.011 0.000 2.137 112 Q HA 0.066 4.413 4.340 0.012 0.000 0.198 112 Q C 2.085 178.082 176.000 -0.005 0.000 0.960 112 Q CA 0.875 56.700 55.803 0.037 0.000 0.847 112 Q CB 0.047 28.872 28.738 0.145 0.000 0.915 112 Q HN 0.383 nan 8.270 nan 0.000 0.448 113 A N 1.025 123.810 122.820 -0.059 0.000 2.067 113 A HA -0.017 4.309 4.320 0.012 0.000 0.219 113 A C 2.205 179.726 177.584 -0.105 0.000 1.158 113 A CA 1.245 53.239 52.037 -0.071 0.000 0.661 113 A CB -0.430 18.509 19.000 -0.102 0.000 0.801 113 A HN 0.362 nan 8.150 nan 0.000 0.452 114 A N -0.297 122.429 122.820 -0.157 0.000 2.015 114 A HA -0.092 4.235 4.320 0.012 0.000 0.219 114 A C 2.043 179.579 177.584 -0.079 0.000 1.163 114 A CA 1.680 53.620 52.037 -0.162 0.000 0.646 114 A CB -0.178 18.701 19.000 -0.200 0.000 0.806 114 A HN 0.530 nan 8.150 nan 0.000 0.448 115 K N -0.896 119.475 120.400 -0.049 0.000 2.399 115 K HA 0.146 4.473 4.320 0.012 0.000 0.196 115 K C -0.240 176.355 176.600 -0.008 0.000 1.103 115 K CA 0.045 56.318 56.287 -0.024 0.000 0.986 115 K CB 0.700 33.191 32.500 -0.016 0.000 0.952 115 K HN 0.392 nan 8.250 nan 0.000 0.541 116 E N 1.148 121.349 120.200 0.000 0.000 2.055 116 E HA 0.218 4.575 4.350 0.012 0.000 0.274 116 E C 0.293 176.904 176.600 0.017 0.000 0.949 116 E CA -0.411 55.999 56.400 0.016 0.000 0.775 116 E CB 1.425 31.148 29.700 0.038 0.000 1.097 116 E HN 0.181 nan 8.360 nan 0.000 0.404 117 A N 3.422 126.250 122.820 0.013 0.000 1.917 117 A HA -0.305 4.022 4.320 0.012 0.000 0.219 117 A C 1.989 179.593 177.584 0.034 0.000 1.182 117 A CA 1.591 53.637 52.037 0.015 0.000 0.633 117 A CB -0.178 18.827 19.000 0.007 0.000 0.819 117 A HN 0.498 nan 8.150 nan 0.000 0.448 118 Q N -1.189 118.634 119.800 0.038 0.000 2.124 118 Q HA -0.110 4.237 4.340 0.012 0.000 0.202 118 Q C 1.979 178.021 176.000 0.070 0.000 0.977 118 Q CA 1.498 57.331 55.803 0.051 0.000 0.850 118 Q CB -0.431 28.334 28.738 0.044 0.000 0.901 118 Q HN 0.619 nan 8.270 nan 0.000 0.429 119 L N -0.404 120.861 121.223 0.071 0.000 2.072 119 L HA 0.048 4.395 4.340 0.012 0.000 0.205 119 L C 1.876 178.787 176.870 0.069 0.000 1.079 119 L CA 1.856 56.748 54.840 0.087 0.000 0.752 119 L CB -0.857 41.260 42.059 0.096 0.000 0.906 119 L HN 0.153 nan 8.230 nan 0.000 0.436 120 A N -0.682 122.166 122.820 0.047 0.000 1.902 120 A HA -0.280 4.047 4.320 0.012 0.000 0.217 120 A C 2.070 179.711 177.584 0.095 0.000 1.181 120 A CA 1.858 53.920 52.037 0.042 0.000 0.623 120 A CB -1.028 17.981 19.000 0.015 0.000 0.818 120 A HN 0.576 nan 8.150 nan 0.000 0.443 121 D N -0.258 120.211 120.400 0.115 0.000 2.123 121 D HA -0.071 4.576 4.640 0.012 0.000 0.196 121 D C 2.007 178.412 176.300 0.176 0.000 0.992 121 D CA 1.733 55.851 54.000 0.196 0.000 0.833 121 D CB -0.182 40.717 40.800 0.164 0.000 0.954 121 D HN 0.347 nan 8.370 nan 0.000 0.455 122 A N 0.079 122.980 122.820 0.135 0.000 1.902 122 A HA -0.122 4.205 4.320 0.012 0.000 0.217 122 A C 2.420 180.123 177.584 0.198 0.000 1.181 122 A CA 1.342 53.477 52.037 0.163 0.000 0.623 122 A CB -0.801 18.295 19.000 0.161 0.000 0.818 122 A HN 0.403 nan 8.150 nan 0.000 0.443 123 I N -0.379 120.271 120.570 0.134 0.000 2.202 123 I HA -0.248 3.929 4.170 0.012 0.000 0.242 123 I C 2.987 179.168 176.117 0.107 0.000 1.091 123 I CA 0.992 62.349 61.300 0.096 0.000 1.368 123 I CB -0.410 37.620 38.000 0.050 0.000 1.058 123 I HN 0.353 nan 8.210 nan 0.000 0.410 124 A N 0.976 123.879 122.820 0.138 0.000 1.908 124 A HA -0.209 4.118 4.320 0.012 0.000 0.218 124 A C 2.418 180.071 177.584 0.116 0.000 1.181 124 A CA 1.499 53.640 52.037 0.174 0.000 0.627 124 A CB -0.589 18.599 19.000 0.312 0.000 0.818 124 A HN 0.309 nan 8.150 nan 0.000 0.445 125 R N -0.673 119.845 120.500 0.031 0.000 2.096 125 R HA -0.102 4.245 4.340 0.012 0.000 0.235 125 R C 2.478 178.901 176.300 0.204 0.000 1.127 125 R CA 1.215 57.286 56.100 -0.049 0.000 0.968 125 R CB -0.475 29.790 30.300 -0.059 0.000 0.861 125 R HN 0.535 nan 8.270 nan 0.000 0.440 126 A N 0.692 123.623 122.820 0.185 0.000 1.898 126 A HA -0.095 4.231 4.320 0.012 0.000 0.216 126 A C 2.372 179.932 177.584 -0.040 0.000 1.181 126 A CA 1.234 53.208 52.037 -0.105 0.000 0.620 126 A CB -0.483 18.382 19.000 -0.226 0.000 0.819 126 A HN 0.102 nan 8.150 nan 0.000 0.442 127 V N -1.402 118.528 119.914 0.027 0.000 2.343 127 V HA -0.283 3.844 4.120 0.012 0.000 0.247 127 V C 2.355 178.476 176.094 0.044 0.000 1.051 127 V CA 2.164 64.479 62.300 0.025 0.000 1.036 127 V CB -1.005 30.852 31.823 0.056 0.000 0.654 127 V HN 0.706 nan 8.190 nan 0.000 0.451 128 Y N 1.380 121.671 120.300 -0.015 0.000 2.181 128 Y HA -0.211 4.346 4.550 0.011 0.000 0.288 128 Y C 2.391 178.281 175.900 -0.016 0.000 1.146 128 Y CA 1.505 59.596 58.100 -0.014 0.000 1.164 128 Y CB -0.546 37.888 38.460 -0.044 0.000 0.982 128 Y HN 0.156 nan 8.280 nan 0.000 0.515 129 A N -1.251 121.703 122.820 0.223 0.000 2.019 129 A HA -0.225 4.102 4.320 0.012 0.000 0.219 129 A C 2.457 180.040 177.584 -0.002 0.000 1.164 129 A CA 1.562 53.685 52.037 0.143 0.000 0.644 129 A CB -1.682 17.413 19.000 0.158 0.000 0.805 129 A HN 0.705 nan 8.150 nan 0.000 0.449 130 C N -0.822 118.447 119.300 -0.051 0.000 2.489 130 C HA 0.159 4.626 4.460 0.012 0.000 0.279 130 C C 0.483 175.416 174.990 -0.096 0.000 1.266 130 C CA 1.385 60.356 59.018 -0.078 0.000 1.707 130 C CB -0.330 27.357 27.740 -0.087 0.000 2.059 130 C HN 0.672 nan 8.230 nan 0.000 0.481 131 D N -1.923 118.399 120.400 -0.130 0.000 2.484 131 D HA 0.262 4.909 4.640 0.012 0.000 0.206 131 D C -2.215 173.950 176.300 -0.225 0.000 1.322 131 D CA -0.937 52.969 54.000 -0.158 0.000 0.913 131 D CB 0.928 41.666 40.800 -0.103 0.000 1.559 131 D HN -0.061 nan 8.370 nan 0.000 0.565 132 P HA -0.004 nan 4.420 nan 0.000 0.223 132 P C 0.836 178.025 177.300 -0.186 0.000 1.144 132 P CA 1.029 63.846 63.100 -0.472 0.000 0.783 132 P CB 0.305 31.646 31.700 -0.598 0.000 0.771 133 A N -1.523 121.225 122.820 -0.120 0.000 2.251 133 A HA 0.096 4.423 4.320 0.012 0.000 0.209 133 A C 0.810 178.380 177.584 -0.023 0.000 1.187 133 A CA 0.022 52.030 52.037 -0.049 0.000 0.823 133 A CB -0.895 18.084 19.000 -0.036 0.000 0.846 133 A HN 0.130 nan 8.150 nan 0.000 0.486 134 L N 0.630 121.832 121.223 -0.035 0.000 2.397 134 L HA 0.284 4.631 4.340 0.012 0.000 0.271 134 L C -0.259 176.627 176.870 0.027 0.000 1.148 134 L CA -0.207 54.631 54.840 -0.002 0.000 0.825 134 L CB 1.116 43.165 42.059 -0.016 0.000 1.117 134 L HN 0.216 nan 8.230 nan 0.000 0.456 135 I N 4.321 124.927 120.570 0.060 0.000 2.342 135 I HA 0.145 4.322 4.170 0.012 0.000 0.291 135 I C -0.132 176.039 176.117 0.090 0.000 1.010 135 I CA -0.297 61.040 61.300 0.061 0.000 1.308 135 I CB 1.210 39.251 38.000 0.068 0.000 1.400 135 I HN 0.354 nan 8.210 nan 0.000 0.488 136 L N 8.561 129.823 121.223 0.065 0.000 2.276 136 L HA 0.479 4.826 4.340 0.012 0.000 0.286 136 L C -0.636 176.280 176.870 0.077 0.000 1.061 136 L CA -0.264 54.625 54.840 0.082 0.000 0.807 136 L CB 1.434 43.539 42.059 0.077 0.000 1.177 136 L HN 0.275 nan 8.230 nan 0.000 0.429 137 V N 4.998 124.980 119.914 0.113 0.000 2.459 137 V HA 0.870 4.997 4.120 0.012 0.000 0.295 137 V C 0.532 176.720 176.094 0.157 0.000 1.029 137 V CA -0.334 62.031 62.300 0.109 0.000 0.874 137 V CB 1.406 33.289 31.823 0.100 0.000 0.985 137 V HN 0.993 nan 8.190 nan 0.000 0.438 138 G N 2.858 111.733 108.800 0.126 0.000 2.684 138 G HA2 0.562 4.529 3.960 0.012 0.000 0.290 138 G HA3 0.562 4.529 3.960 0.012 0.000 0.290 138 G C -1.449 173.509 174.900 0.098 0.000 1.425 138 G CA -1.046 44.098 45.100 0.073 0.000 0.822 138 G HN 0.626 nan 8.290 nan 0.000 0.482 139 L N 1.420 122.626 121.223 -0.028 0.000 2.559 139 L HA 0.500 4.847 4.340 0.012 0.000 0.282 139 L C 1.165 178.100 176.870 0.108 0.000 1.232 139 L CA 0.078 55.013 54.840 0.157 0.000 0.885 139 L CB 0.106 42.179 42.059 0.023 0.000 1.131 139 L HN 0.951 nan 8.230 nan 0.000 0.498 140 A N 4.232 127.159 122.820 0.179 0.000 2.540 140 A HA 0.435 4.762 4.320 0.012 0.000 0.239 140 A C 1.379 179.023 177.584 0.101 0.000 1.061 140 A CA 0.301 52.417 52.037 0.132 0.000 0.758 140 A CB -0.730 18.370 19.000 0.166 0.000 0.991 140 A HN 2.054 nan 8.150 nan 0.000 0.502 141 G N 1.448 110.286 108.800 0.064 0.000 2.168 141 G HA2 -0.173 3.794 3.960 0.012 0.000 0.257 141 G HA3 -0.173 3.794 3.960 0.012 0.000 0.257 141 G C 0.524 175.437 174.900 0.022 0.000 0.997 141 G CA 1.151 46.279 45.100 0.046 0.000 0.708 141 G HN 2.151 nan 8.290 nan 0.000 0.520 142 S N -1.490 114.211 115.700 0.002 0.000 2.730 142 S HA 0.680 5.157 4.470 0.012 0.000 0.284 142 S C 1.156 175.736 174.600 -0.034 0.000 1.153 142 S CA 0.017 58.198 58.200 -0.031 0.000 0.995 142 S CB 1.648 64.798 63.200 -0.083 0.000 1.058 142 S HN 0.051 nan 8.310 nan 0.000 0.552 143 E N -0.183 119.991 120.200 -0.043 0.000 2.153 143 E HA -0.092 4.265 4.350 0.012 0.000 0.194 143 E C 1.723 178.305 176.600 -0.031 0.000 0.988 143 E CA 0.617 56.998 56.400 -0.032 0.000 0.811 143 E CB -0.486 29.198 29.700 -0.027 0.000 0.746 143 E HN 0.589 nan 8.360 nan 0.000 0.466 144 L N 1.006 122.196 121.223 -0.054 0.000 2.093 144 L HA -0.139 4.208 4.340 0.012 0.000 0.208 144 L C 2.058 178.921 176.870 -0.012 0.000 1.085 144 L CA 1.133 55.950 54.840 -0.039 0.000 0.755 144 L CB -0.269 41.736 42.059 -0.091 0.000 0.904 144 L HN 0.038 nan 8.230 nan 0.000 0.435 145 I N -0.721 119.838 120.570 -0.018 0.000 2.315 145 I HA -0.196 3.981 4.170 0.012 0.000 0.248 145 I C 2.621 178.733 176.117 -0.009 0.000 1.117 145 I CA 0.958 62.255 61.300 -0.004 0.000 1.404 145 I CB -1.292 36.708 38.000 0.001 0.000 1.071 145 I HN 0.324 nan 8.210 nan 0.000 0.419 146 R N 2.249 122.738 120.500 -0.018 0.000 2.070 146 R HA -0.088 4.259 4.340 0.012 0.000 0.233 146 R C 2.290 178.558 176.300 -0.055 0.000 1.137 146 R CA 2.127 58.207 56.100 -0.034 0.000 0.945 146 R CB -0.881 29.398 30.300 -0.035 0.000 0.845 146 R HN 0.270 nan 8.270 nan 0.000 0.430 147 A N -0.250 122.552 122.820 -0.030 0.000 1.940 147 A HA -0.025 4.302 4.320 0.012 0.000 0.219 147 A C 2.408 180.011 177.584 0.032 0.000 1.176 147 A CA 1.762 53.789 52.037 -0.016 0.000 0.631 147 A CB -1.454 17.592 19.000 0.076 0.000 0.814 147 A HN 0.566 nan 8.150 nan 0.000 0.446 148 G N 0.750 109.584 108.800 0.057 0.000 2.453 148 G HA2 -0.287 3.680 3.960 0.012 0.000 0.215 148 G HA3 -0.287 3.680 3.960 0.012 0.000 0.215 148 G C 1.594 176.527 174.900 0.055 0.000 1.201 148 G CA 1.192 46.346 45.100 0.091 0.000 0.784 148 G HN 0.723 nan 8.290 nan 0.000 0.545 149 K N 0.436 120.834 120.400 -0.003 0.000 2.283 149 K HA -0.048 4.279 4.320 0.012 0.000 0.202 149 K C 2.255 178.817 176.600 -0.063 0.000 1.048 149 K CA 1.294 57.569 56.287 -0.019 0.000 0.948 149 K CB -0.235 32.250 32.500 -0.026 0.000 0.742 149 K HN 0.485 nan 8.250 nan 0.000 0.458 150 Q N 0.445 120.153 119.800 -0.153 0.000 2.167 150 Q HA -0.143 4.204 4.340 0.012 0.000 0.202 150 Q C 0.441 176.188 176.000 -0.423 0.000 0.970 150 Q CA 1.234 56.836 55.803 -0.334 0.000 0.855 150 Q CB 0.087 28.515 28.738 -0.517 0.000 0.911 150 Q HN 0.492 nan 8.270 nan 0.000 0.438 151 Y N -0.920 119.376 120.300 -0.007 0.000 2.658 151 Y HA 0.349 4.906 4.550 0.012 0.000 0.276 151 Y C 1.155 177.089 175.900 0.056 0.000 1.167 151 Y CA 0.054 58.134 58.100 -0.033 0.000 1.230 151 Y CB 0.744 39.169 38.460 -0.058 0.000 1.144 151 Y HN 0.253 nan 8.280 nan 0.000 0.529 152 G N 0.451 109.345 108.800 0.156 0.000 2.155 152 G HA2 -0.306 3.661 3.960 0.012 0.000 0.257 152 G HA3 -0.306 3.661 3.960 0.012 0.000 0.257 152 G C 0.079 175.081 174.900 0.170 0.000 0.983 152 G CA 0.064 45.259 45.100 0.160 0.000 0.676 152 G HN 0.311 nan 8.290 nan 0.000 0.528 153 L N 1.280 122.610 121.223 0.178 0.000 2.349 153 L HA 0.363 4.710 4.340 0.012 0.000 0.275 153 L C 1.056 177.933 176.870 0.010 0.000 1.115 153 L CA -0.500 54.415 54.840 0.125 0.000 0.820 153 L CB 1.007 43.164 42.059 0.164 0.000 1.135 153 L HN 0.086 nan 8.230 nan 0.000 0.445 154 T N 1.856 116.378 114.554 -0.054 0.000 2.888 154 T HA 0.171 4.527 4.350 0.012 0.000 0.301 154 T C 0.117 174.746 174.700 -0.119 0.000 1.001 154 T CA 0.023 61.994 62.100 -0.216 0.000 1.147 154 T CB 0.369 69.091 68.868 -0.242 0.000 0.931 154 T HN 0.570 nan 8.240 nan 0.000 0.541 155 T N 4.183 118.655 114.554 -0.136 0.000 2.876 155 T HA 0.633 4.990 4.350 0.012 0.000 0.289 155 T C -0.293 174.378 174.700 -0.048 0.000 1.014 155 T CA -0.917 61.152 62.100 -0.053 0.000 0.986 155 T CB 1.522 70.376 68.868 -0.023 0.000 1.021 155 T HN 0.228 nan 8.240 nan 0.000 0.458 156 R N 1.739 122.230 120.500 -0.016 0.000 2.513 156 R HA 0.409 4.756 4.340 0.012 0.000 0.301 156 R C -0.573 175.735 176.300 0.013 0.000 0.968 156 R CA -0.640 55.453 56.100 -0.011 0.000 0.872 156 R CB 1.081 31.364 30.300 -0.029 0.000 1.177 156 R HN 0.619 nan 8.270 nan 0.000 0.444 157 E N 1.762 121.974 120.200 0.020 0.000 2.259 157 E HA 0.111 4.468 4.350 0.012 0.000 0.281 157 E C -0.632 176.000 176.600 0.053 0.000 1.027 157 E CA -0.341 56.088 56.400 0.049 0.000 0.838 157 E CB 1.611 31.342 29.700 0.052 0.000 1.066 157 E HN 0.409 nan 8.360 nan 0.000 0.401 158 E N 2.625 122.883 120.200 0.097 0.000 2.216 158 E HA 0.326 4.683 4.350 0.012 0.000 0.279 158 E C -0.853 175.822 176.600 0.125 0.000 0.997 158 E CA -0.761 55.672 56.400 0.054 0.000 0.817 158 E CB 1.255 30.992 29.700 0.061 0.000 1.096 158 E HN 0.332 nan 8.360 nan 0.000 0.393 159 V N 0.662 120.583 119.914 0.011 0.000 3.046 159 V HA 0.682 4.809 4.120 0.012 0.000 0.316 159 V C -0.990 175.102 176.094 -0.003 0.000 1.104 159 V CA -0.921 61.509 62.300 0.217 0.000 1.006 159 V CB 1.330 33.254 31.823 0.167 0.000 1.058 159 V HN 0.526 nan 8.190 nan 0.000 0.440 160 F N 0.539 120.694 119.950 0.341 0.000 2.507 160 F HA 0.828 5.362 4.527 0.012 0.000 0.325 160 F C 1.074 177.037 175.800 0.272 0.000 1.116 160 F CA -0.149 58.011 58.000 0.267 0.000 0.930 160 F CB 2.090 41.206 39.000 0.195 0.000 1.146 160 F HN 0.744 nan 8.300 nan 0.000 0.447 161 A N 1.393 124.423 122.820 0.350 0.000 1.929 161 A HA -0.102 4.224 4.320 0.012 0.000 0.216 161 A C 1.610 179.302 177.584 0.179 0.000 1.176 161 A CA 1.723 53.926 52.037 0.276 0.000 0.628 161 A CB -0.474 18.748 19.000 0.370 0.000 0.816 161 A HN 0.753 nan 8.150 nan 0.000 0.444 162 D N -1.314 119.155 120.400 0.116 0.000 2.358 162 D HA 0.055 4.702 4.640 0.012 0.000 0.224 162 D C 0.110 176.410 176.300 0.000 0.000 1.123 162 D CA -0.145 53.832 54.000 -0.038 0.000 0.833 162 D CB 0.049 40.719 40.800 -0.216 0.000 0.946 162 D HN 0.074 nan 8.370 nan 0.000 0.505 163 R N 0.218 120.777 120.500 0.099 0.000 2.711 163 R HA 0.610 4.957 4.340 0.012 0.000 0.284 163 R C 0.330 176.650 176.300 0.033 0.000 0.968 163 R CA -0.725 55.367 56.100 -0.013 0.000 0.924 163 R CB 1.846 32.053 30.300 -0.155 0.000 1.162 163 R HN 0.065 nan 8.270 nan 0.000 0.465 164 G N 1.451 110.222 108.800 -0.048 0.000 2.395 164 G HA2 0.409 4.376 3.960 0.012 0.000 0.283 164 G HA3 0.409 4.376 3.960 0.012 0.000 0.283 164 G C -1.023 173.837 174.900 -0.066 0.000 1.178 164 G CA -0.090 45.026 45.100 0.027 0.000 0.837 164 G HN 0.314 nan 8.290 nan 0.000 0.518 165 Y N -0.057 120.233 120.300 -0.016 0.000 2.457 165 Y HA 0.380 4.935 4.550 0.008 0.000 0.333 165 Y C 1.002 176.895 175.900 -0.012 0.000 1.119 165 Y CA -0.671 57.424 58.100 -0.009 0.000 1.143 165 Y CB 1.656 40.114 38.460 -0.004 0.000 1.230 165 Y HN 0.512 nan 8.280 nan 0.000 0.469 166 Q N 0.227 120.105 119.800 0.129 0.000 2.171 166 Q HA 0.551 4.898 4.340 0.012 0.000 0.217 166 Q C 0.792 176.851 176.000 0.099 0.000 0.995 166 Q CA -0.239 55.611 55.803 0.079 0.000 0.979 166 Q CB 1.007 29.769 28.738 0.040 0.000 1.152 166 Q HN 0.866 nan 8.270 nan 0.000 0.525 167 A N 1.101 123.964 122.820 0.072 0.000 1.898 167 A HA -0.199 4.128 4.320 0.012 0.000 0.216 167 A C 1.535 179.166 177.584 0.078 0.000 1.181 167 A CA 1.960 54.042 52.037 0.075 0.000 0.620 167 A CB -0.636 18.401 19.000 0.063 0.000 0.819 167 A HN 0.903 nan 8.150 nan 0.000 0.442 168 D N -1.539 118.902 120.400 0.069 0.000 2.350 168 D HA 0.102 4.749 4.640 0.012 0.000 0.216 168 D C 1.233 177.584 176.300 0.085 0.000 0.968 168 D CA 1.335 55.374 54.000 0.065 0.000 0.894 168 D CB -0.539 40.290 40.800 0.048 0.000 0.909 168 D HN 0.917 nan 8.370 nan 0.000 0.520 169 G N 0.181 109.053 108.800 0.121 0.000 2.179 169 G HA2 -0.243 3.724 3.960 0.012 0.000 0.220 169 G HA3 -0.243 3.724 3.960 0.012 0.000 0.220 169 G C 0.325 175.373 174.900 0.247 0.000 0.990 169 G CA 0.370 45.577 45.100 0.177 0.000 0.646 169 G HN 0.789 nan 8.290 nan 0.000 0.517 170 S N 0.235 116.022 115.700 0.145 0.000 2.730 170 S HA 0.860 5.337 4.470 0.012 0.000 0.284 170 S C 0.373 174.929 174.600 -0.074 0.000 1.153 170 S CA -1.092 57.142 58.200 0.057 0.000 0.995 170 S CB 1.843 65.050 63.200 0.012 0.000 1.058 170 S HN 0.411 nan 8.310 nan 0.000 0.552 171 L N 1.466 122.554 121.223 -0.226 0.000 2.439 171 L HA 0.440 4.787 4.340 0.012 0.000 0.261 171 L C 0.554 177.301 176.870 -0.205 0.000 1.153 171 L CA -0.456 54.154 54.840 -0.384 0.000 0.808 171 L CB 1.042 42.840 42.059 -0.435 0.000 1.126 171 L HN 0.723 nan 8.230 nan 0.000 0.460 172 V N 3.821 123.621 119.914 -0.191 0.000 2.498 172 V HA 0.303 4.430 4.120 0.012 0.000 0.279 172 V C -1.912 174.113 176.094 -0.116 0.000 1.048 172 V CA -1.522 60.712 62.300 -0.111 0.000 0.967 172 V CB 1.312 33.086 31.823 -0.081 0.000 0.988 172 V HN 0.661 nan 8.190 nan 0.000 0.473 173 P HA 0.072 nan 4.420 nan 0.000 0.264 173 P C -0.258 176.996 177.300 -0.078 0.000 1.179 173 P CA 0.235 63.288 63.100 -0.077 0.000 0.763 173 P CB 0.242 31.911 31.700 -0.052 0.000 0.806 174 R N 2.325 122.776 120.500 -0.082 0.000 2.705 174 R HA -0.040 4.307 4.340 0.012 0.000 0.264 174 R C 1.304 177.570 176.300 -0.057 0.000 0.988 174 R CA 1.400 57.455 56.100 -0.076 0.000 1.103 174 R CB -0.278 29.982 30.300 -0.067 0.000 0.950 174 R HN 0.716 nan 8.270 nan 0.000 0.427 175 S N 0.608 116.275 115.700 -0.054 0.000 4.158 175 S HA -0.319 4.158 4.470 0.012 0.000 0.385 175 S C 0.326 174.901 174.600 -0.041 0.000 1.865 175 S CA 1.759 59.934 58.200 -0.042 0.000 4.249 175 S CB -1.000 62.181 63.200 -0.033 0.000 0.204 175 S HN 0.934 nan 8.310 nan 0.000 0.454 176 Q N 0.108 119.886 119.800 -0.037 0.000 1.804 176 Q HA 0.525 4.872 4.340 0.012 0.000 0.181 176 Q C -0.147 175.835 176.000 -0.030 0.000 0.815 176 Q CA 0.905 56.688 55.803 -0.033 0.000 0.870 176 Q CB 0.124 28.847 28.738 -0.025 0.000 1.250 176 Q HN 1.569 nan 8.270 nan 0.000 0.386 177 S N -0.570 115.110 115.700 -0.034 0.000 3.392 177 S HA -0.045 4.432 4.470 0.012 0.000 0.693 177 S C 0.500 175.087 174.600 -0.022 0.000 0.620 177 S CA 0.299 58.481 58.200 -0.030 0.000 1.452 177 S CB -0.986 62.197 63.200 -0.028 0.000 0.988 177 S HN 0.946 nan 8.310 nan 0.000 0.932 185 E N 2.448 122.635 120.200 -0.022 0.000 2.452 185 E HA -0.019 4.338 4.350 0.012 0.000 0.293 185 E C 0.710 177.339 176.600 0.049 0.000 1.535 185 E CA 0.041 56.456 56.400 0.025 0.000 1.816 185 E CB 0.134 29.888 29.700 0.090 0.000 1.494 185 E HN 0.362 nan 8.360 nan 0.000 0.464 186 Q N -0.672 119.139 119.800 0.018 0.000 2.408 186 Q HA 0.109 4.456 4.340 0.012 0.000 0.205 186 Q C 1.824 177.850 176.000 0.043 0.000 0.919 186 Q CA 0.543 56.361 55.803 0.025 0.000 0.932 186 Q CB 0.174 28.916 28.738 0.007 0.000 1.058 186 Q HN 0.228 nan 8.270 nan 0.000 0.517 187 A N 2.020 124.869 122.820 0.048 0.000 1.908 187 A HA -0.153 4.174 4.320 0.012 0.000 0.218 187 A C 2.103 179.801 177.584 0.190 0.000 1.181 187 A CA 1.350 53.444 52.037 0.095 0.000 0.627 187 A CB -0.736 18.250 19.000 -0.022 0.000 0.818 187 A HN 0.403 nan 8.150 nan 0.000 0.445 188 L N -0.700 120.660 121.223 0.228 0.000 1.971 188 L HA -0.257 4.090 4.340 0.012 0.000 0.215 188 L C 3.131 180.032 176.870 0.052 0.000 1.072 188 L CA 1.496 56.404 54.840 0.112 0.000 0.758 188 L CB -0.767 41.333 42.059 0.069 0.000 0.889 188 L HN 0.416 nan 8.230 nan 0.000 0.433 189 A N -0.754 122.097 122.820 0.051 0.000 1.917 189 A HA -0.318 4.009 4.320 0.012 0.000 0.219 189 A C 2.291 179.891 177.584 0.026 0.000 1.182 189 A CA 2.155 54.215 52.037 0.038 0.000 0.633 189 A CB -0.717 18.300 19.000 0.030 0.000 0.819 189 A HN 0.553 nan 8.150 nan 0.000 0.448 190 Q N -0.951 118.861 119.800 0.021 0.000 2.050 190 Q HA -0.165 4.182 4.340 0.012 0.000 0.202 190 Q C 2.080 178.085 176.000 0.008 0.000 0.980 190 Q CA 2.160 57.955 55.803 -0.013 0.000 0.840 190 Q CB -0.272 28.472 28.738 0.010 0.000 0.898 190 Q HN 0.648 nan 8.270 nan 0.000 0.424 191 T N 1.596 116.187 114.554 0.062 0.000 2.708 191 T HA -0.119 4.238 4.350 0.012 0.000 0.266 191 T C 1.740 176.521 174.700 0.135 0.000 1.037 191 T CA 0.858 63.012 62.100 0.091 0.000 1.146 191 T CB -0.112 68.797 68.868 0.069 0.000 0.865 191 T HN 0.187 nan 8.240 nan 0.000 0.435 192 L N 0.788 122.086 121.223 0.126 0.000 2.083 192 L HA 0.077 4.424 4.340 0.012 0.000 0.209 192 L C 1.559 178.520 176.870 0.152 0.000 1.083 192 L CA 1.294 56.245 54.840 0.186 0.000 0.752 192 L CB -1.203 40.940 42.059 0.139 0.000 0.899 192 L HN 0.345 nan 8.230 nan 0.000 0.433 196 Q N 0.268 120.011 119.800 -0.095 0.000 2.083 196 Q HA -0.086 4.261 4.340 0.012 0.000 0.198 196 Q C 1.167 176.840 176.000 -0.544 0.000 0.969 196 Q CA 2.003 57.605 55.803 -0.334 0.000 0.838 196 Q CB 0.045 28.550 28.738 -0.389 0.000 0.900 196 Q HN 0.875 nan 8.270 nan 0.000 0.436 197 H N -2.219 116.876 119.070 0.042 0.000 2.916 197 H HA 0.302 4.866 4.556 0.012 0.000 0.262 197 H C 0.424 175.793 175.328 0.069 0.000 1.178 197 H CA 0.212 56.301 56.048 0.069 0.000 1.090 197 H CB 1.073 30.912 29.762 0.128 0.000 1.657 197 H HN 0.326 nan 8.280 nan 0.000 0.601 198 G N 1.570 110.430 108.800 0.100 0.000 2.305 198 G HA2 -0.337 3.630 3.960 0.012 0.000 0.287 198 G HA3 -0.337 3.630 3.960 0.012 0.000 0.287 198 G C 0.013 174.954 174.900 0.069 0.000 1.036 198 G CA 0.405 45.542 45.100 0.063 0.000 0.887 198 G HN 0.439 nan 8.290 nan 0.000 0.505 199 R N -1.977 118.549 120.500 0.044 0.000 2.739 199 R HA 0.760 5.107 4.340 0.012 0.000 0.271 199 R C -1.415 174.717 176.300 -0.280 0.000 1.010 199 R CA -0.767 55.317 56.100 -0.026 0.000 0.897 199 R CB 2.647 33.081 30.300 0.223 0.000 1.236 199 R HN 0.480 nan 8.270 nan 0.000 0.466 200 V N 1.617 121.293 119.914 -0.397 0.000 2.808 200 V HA 0.349 4.475 4.120 0.012 0.000 0.308 200 V C -1.381 174.379 176.094 -0.557 0.000 1.099 200 V CA -0.859 61.132 62.300 -0.514 0.000 0.920 200 V CB 2.135 33.641 31.823 -0.528 0.000 1.014 200 V HN 0.646 nan 8.190 nan 0.000 0.425 201 K N 4.208 124.240 120.400 -0.613 0.000 2.378 201 K HA 0.399 4.726 4.320 0.012 0.000 0.288 201 K C 0.339 176.835 176.600 -0.173 0.000 1.057 201 K CA 0.568 56.576 56.287 -0.466 0.000 0.971 201 K CB 0.450 32.736 32.500 -0.357 0.000 0.975 201 K HN 0.970 nan 8.250 nan 0.000 0.475 202 S N 3.826 119.481 115.700 -0.075 0.000 2.614 202 S HA 0.128 4.605 4.470 0.012 0.000 0.265 202 S C 1.503 176.119 174.600 0.027 0.000 1.303 202 S CA -0.354 57.860 58.200 0.024 0.000 1.000 202 S CB 0.415 63.648 63.200 0.056 0.000 0.935 202 S HN 0.667 nan 8.310 nan 0.000 0.551 203 I N -1.471 119.124 120.570 0.040 0.000 3.083 203 I HA -0.018 4.159 4.170 0.012 0.000 0.273 203 I C 1.858 177.992 176.117 0.028 0.000 1.297 203 I CA 1.147 62.463 61.300 0.027 0.000 1.452 203 I CB -1.113 36.899 38.000 0.019 0.000 1.078 203 I HN 0.819 nan 8.210 nan 0.000 0.484 204 T N -2.557 112.019 114.554 0.036 0.000 3.081 204 T HA 0.436 4.793 4.350 0.012 0.000 0.250 204 T C 1.582 176.311 174.700 0.050 0.000 1.100 204 T CA 0.558 62.681 62.100 0.039 0.000 1.038 204 T CB 0.348 69.242 68.868 0.042 0.000 0.962 204 T HN 0.672 nan 8.240 nan 0.000 0.516 205 G N 1.041 109.874 108.800 0.055 0.000 2.258 205 G HA2 -0.213 3.754 3.960 0.012 0.000 0.233 205 G HA3 -0.213 3.754 3.960 0.012 0.000 0.233 205 G C -0.136 174.844 174.900 0.134 0.000 1.006 205 G CA -0.046 45.102 45.100 0.079 0.000 0.620 205 G HN 0.659 nan 8.290 nan 0.000 0.511 206 E N -0.364 119.912 120.200 0.126 0.000 2.373 206 E HA 0.412 4.769 4.350 0.012 0.000 0.263 206 E C -0.439 176.298 176.600 0.228 0.000 1.073 206 E CA -0.743 55.768 56.400 0.185 0.000 0.894 206 E CB 0.654 30.429 29.700 0.126 0.000 1.008 206 E HN 0.290 nan 8.360 nan 0.000 0.420 207 W N 1.291 122.599 121.300 0.013 0.000 2.311 207 W HA 0.383 5.045 4.660 0.003 0.000 0.310 207 W C -0.147 176.381 176.519 0.014 0.000 1.274 207 W CA -0.160 57.190 57.345 0.009 0.000 1.215 207 W CB 0.873 30.333 29.460 0.000 0.000 1.227 207 W HN 0.419 nan 8.180 nan 0.000 0.523 208 A N 2.834 125.718 122.820 0.107 0.000 2.331 208 A HA 0.545 4.872 4.320 0.012 0.000 0.320 208 A C -0.227 177.391 177.584 0.057 0.000 1.138 208 A CA -0.600 51.486 52.037 0.082 0.000 0.790 208 A CB 1.026 20.060 19.000 0.057 0.000 1.206 208 A HN 0.424 nan 8.150 nan 0.000 0.470 209 T N 1.513 116.118 114.554 0.085 0.000 2.907 209 T HA 0.528 4.885 4.350 0.012 0.000 0.298 209 T C -0.049 174.675 174.700 0.040 0.000 1.017 209 T CA 0.404 62.548 62.100 0.073 0.000 1.118 209 T CB -0.153 68.764 68.868 0.083 0.000 0.948 209 T HN 1.734 nan 8.240 nan 0.000 0.531 210 V N 1.898 121.825 119.914 0.021 0.000 3.114 210 V HA 0.889 5.016 4.120 0.012 0.000 0.308 210 V C 0.755 176.863 176.094 0.023 0.000 1.168 210 V CA -0.378 61.932 62.300 0.017 0.000 1.015 210 V CB 1.026 32.827 31.823 -0.035 0.000 1.050 210 V HN 0.883 nan 8.190 nan 0.000 0.433 211 A N 1.806 124.646 122.820 0.033 0.000 1.935 211 A HA 0.640 4.967 4.320 0.012 0.000 0.214 211 A C 1.686 179.279 177.584 0.015 0.000 1.178 211 A CA 1.033 53.086 52.037 0.027 0.000 0.640 211 A CB -0.897 18.122 19.000 0.032 0.000 0.825 211 A HN 2.817 nan 8.150 nan 0.000 0.447 212 A N -0.313 122.520 122.820 0.022 0.000 1.938 212 A HA -0.236 4.091 4.320 0.012 0.000 0.256 212 A C 0.642 178.222 177.584 -0.007 0.000 1.315 212 A CA 1.277 53.321 52.037 0.012 0.000 0.744 212 A CB -1.855 17.144 19.000 -0.000 0.000 1.186 212 A HN 0.699 nan 8.150 nan 0.000 0.294 213 Q N -0.658 119.137 119.800 -0.008 0.000 2.352 213 Q HA 0.221 4.568 4.340 0.012 0.000 0.212 213 Q C 0.694 176.667 176.000 -0.044 0.000 0.888 213 Q CA 0.998 56.785 55.803 -0.026 0.000 0.934 213 Q CB 0.869 29.598 28.738 -0.015 0.000 1.093 213 Q HN 0.857 nan 8.270 nan 0.000 0.523 214 T N -0.228 114.301 114.554 -0.043 0.000 3.012 214 T HA 0.416 4.773 4.350 0.012 0.000 0.330 214 T C -1.794 172.858 174.700 -0.080 0.000 1.321 214 T CA -0.536 61.525 62.100 -0.066 0.000 1.067 214 T CB 1.597 70.406 68.868 -0.099 0.000 1.235 214 T HN -0.150 nan 8.240 nan 0.000 0.479 215 V N 3.553 123.427 119.914 -0.067 0.000 2.459 215 V HA 0.485 4.612 4.120 0.012 0.000 0.295 215 V C 0.637 176.637 176.094 -0.156 0.000 1.029 215 V CA -1.041 61.202 62.300 -0.095 0.000 0.874 215 V CB 1.367 33.210 31.823 0.033 0.000 0.985 215 V HN 1.094 nan 8.190 nan 0.000 0.438 216 C N 7.319 126.430 119.300 -0.315 0.000 2.464 216 C HA 0.514 4.981 4.460 0.012 0.000 0.370 216 C C 0.145 175.053 174.990 -0.137 0.000 1.267 216 C CA -0.567 58.263 59.018 -0.313 0.000 1.781 216 C CB -1.504 25.904 27.740 -0.553 0.000 2.431 216 C HN 0.790 nan 8.230 nan 0.000 0.556 217 L N 7.452 128.624 121.223 -0.084 0.000 2.255 217 L HA 0.326 4.672 4.340 0.012 0.000 0.289 217 L C -0.177 176.705 176.870 0.021 0.000 1.046 217 L CA -0.303 54.569 54.840 0.053 0.000 0.816 217 L CB 0.354 42.427 42.059 0.024 0.000 1.197 217 L HN 0.697 nan 8.230 nan 0.000 0.427 218 H N 1.980 121.093 119.070 0.071 0.000 2.819 218 H HA 0.176 4.739 4.556 0.012 0.000 0.303 218 H C 1.014 176.369 175.328 0.046 0.000 1.058 218 H CA -0.023 56.059 56.048 0.058 0.000 1.471 218 H CB 1.164 30.963 29.762 0.061 0.000 1.480 218 H HN 0.730 nan 8.280 nan 0.000 0.517 219 G N 1.938 110.804 108.800 0.110 0.000 3.159 219 G HA2 -0.049 3.918 3.960 0.012 0.000 0.232 219 G HA3 -0.049 3.918 3.960 0.012 0.000 0.232 219 G C -0.091 174.853 174.900 0.074 0.000 1.116 219 G CA -0.320 44.823 45.100 0.073 0.000 0.767 219 G HN 0.506 nan 8.290 nan 0.000 0.547 220 D N 1.341 121.799 120.400 0.097 0.000 2.600 220 D HA 0.474 5.121 4.640 0.012 0.000 0.226 220 D C 0.814 177.157 176.300 0.072 0.000 1.119 220 D CA 0.549 54.600 54.000 0.084 0.000 1.051 220 D CB 0.566 41.425 40.800 0.098 0.000 1.106 220 D HN 0.305 nan 8.370 nan 0.000 0.491 224 A N 2.127 124.897 122.820 -0.082 0.000 2.275 224 A HA 0.133 4.460 4.320 0.012 0.000 0.212 224 A C 1.650 179.180 177.584 -0.091 0.000 1.201 224 A CA 0.199 52.198 52.037 -0.064 0.000 0.843 224 A CB -0.097 18.905 19.000 0.004 0.000 0.873 224 A HN 0.461 nan 8.150 nan 0.000 0.492 225 L N -0.842 120.229 121.223 -0.253 0.000 2.395 225 L HA 0.129 4.476 4.340 0.012 0.000 0.218 225 L C 2.409 179.130 176.870 -0.248 0.000 1.130 225 L CA 1.547 56.271 54.840 -0.193 0.000 0.826 225 L CB -0.401 41.577 42.059 -0.134 0.000 0.941 225 L HN 0.333 nan 8.230 nan 0.000 0.451 226 A N -0.877 121.662 122.820 -0.467 0.000 1.898 226 A HA -0.232 4.095 4.320 0.012 0.000 0.216 226 A C 2.178 179.732 177.584 -0.051 0.000 1.181 226 A CA 1.584 53.486 52.037 -0.224 0.000 0.620 226 A CB -0.998 17.906 19.000 -0.160 0.000 0.819 226 A HN 0.485 nan 8.150 nan 0.000 0.442 227 F N 1.174 121.035 119.950 -0.148 0.000 2.171 227 F HA -0.047 4.487 4.527 0.012 0.000 0.300 227 F C 2.451 178.189 175.800 -0.104 0.000 1.090 227 F CA 0.882 58.820 58.000 -0.103 0.000 1.293 227 F CB -0.528 38.419 39.000 -0.087 0.000 1.013 227 F HN 0.257 nan 8.300 nan 0.000 0.486 228 A N 1.777 124.517 122.820 -0.133 0.000 1.851 228 A HA -0.261 4.066 4.320 0.012 0.000 0.216 228 A C 2.344 179.778 177.584 -0.251 0.000 1.195 228 A CA 2.384 54.297 52.037 -0.207 0.000 0.622 228 A CB -0.980 17.981 19.000 -0.066 0.000 0.831 228 A HN 0.586 nan 8.150 nan 0.000 0.444 229 R N -0.660 119.743 120.500 -0.161 0.000 2.120 229 R HA -0.077 4.270 4.340 0.012 0.000 0.234 229 R C 2.266 178.465 176.300 -0.169 0.000 1.123 229 R CA 1.491 57.515 56.100 -0.127 0.000 0.975 229 R CB -0.472 29.790 30.300 -0.064 0.000 0.866 229 R HN 0.501 nan 8.270 nan 0.000 0.446 230 R N 0.988 121.363 120.500 -0.209 0.000 2.115 230 R HA 0.008 4.355 4.340 0.012 0.000 0.230 230 R C 2.214 178.303 176.300 -0.352 0.000 1.111 230 R CA 0.857 56.829 56.100 -0.214 0.000 0.976 230 R CB -0.160 30.050 30.300 -0.150 0.000 0.870 230 R HN 0.382 nan 8.270 nan 0.000 0.445 231 L N 0.488 121.365 121.223 -0.578 0.000 2.056 231 L HA -0.137 4.210 4.340 0.012 0.000 0.207 231 L C 2.318 178.788 176.870 -0.666 0.000 1.078 231 L CA 1.333 55.712 54.840 -0.769 0.000 0.749 231 L CB -0.141 41.334 42.059 -0.973 0.000 0.901 231 L HN 0.228 nan 8.230 nan 0.000 0.433 232 R N -0.896 119.374 120.500 -0.382 0.000 2.075 232 R HA -0.103 4.244 4.340 0.012 0.000 0.232 232 R C 2.311 178.576 176.300 -0.058 0.000 1.126 232 R CA 1.502 57.522 56.100 -0.134 0.000 0.963 232 R CB -0.420 29.851 30.300 -0.049 0.000 0.858 232 R HN 0.364 nan 8.270 nan 0.000 0.435 233 S N 1.232 116.871 115.700 -0.102 0.000 2.370 233 S HA -0.175 4.302 4.470 0.012 0.000 0.226 233 S C 2.157 176.735 174.600 -0.037 0.000 1.033 233 S CA 1.376 59.544 58.200 -0.052 0.000 1.011 233 S CB -0.246 62.917 63.200 -0.062 0.000 0.852 233 S HN 0.476 nan 8.310 nan 0.000 0.457 234 A N 1.214 123.971 122.820 -0.106 0.000 1.902 234 A HA 0.062 4.389 4.320 0.012 0.000 0.217 234 A C 1.054 178.676 177.584 0.063 0.000 1.181 234 A CA 0.796 52.790 52.037 -0.073 0.000 0.623 234 A CB -0.704 18.186 19.000 -0.182 0.000 0.818 234 A HN 0.445 nan 8.150 nan 0.000 0.443 241 V N 7.240 127.090 119.914 -0.107 0.000 4.079 241 V HA -0.166 3.961 4.120 0.012 0.000 0.492 241 V C -1.203 174.812 176.094 -0.131 0.000 0.683 241 V CA 1.257 63.499 62.300 -0.096 0.000 1.948 241 V CB -0.479 31.295 31.823 -0.082 0.000 2.331 241 V HN 0.524 nan 8.190 nan 0.000 0.505 242 V N 7.825 127.690 119.914 -0.081 0.000 2.432 242 V HA 0.880 5.007 4.120 0.012 0.000 0.275 242 V C 0.657 176.717 176.094 -0.055 0.000 1.043 242 V CA 0.499 62.757 62.300 -0.071 0.000 0.925 242 V CB 1.151 32.975 31.823 0.002 0.000 0.985 242 V HN 1.667 nan 8.190 nan 0.000 0.466 243 A N 4.139 126.920 122.820 -0.065 0.000 2.587 243 A HA 0.927 5.254 4.320 0.012 0.000 0.293 243 A C -0.224 177.331 177.584 -0.047 0.000 1.087 243 A CA -0.253 51.755 52.037 -0.048 0.000 0.692 243 A CB 1.474 20.445 19.000 -0.049 0.000 1.291 243 A HN 1.273 nan 8.150 nan 0.000 0.407 244 A N 0.456 123.256 122.820 -0.033 0.000 2.366 244 A HA 0.579 4.906 4.320 0.012 0.000 0.249 244 A C 0.082 177.650 177.584 -0.027 0.000 1.084 244 A CA -0.311 51.707 52.037 -0.032 0.000 0.794 244 A CB -0.253 18.742 19.000 -0.008 0.000 1.034 244 A HN 0.980 nan 8.150 nan 0.000 0.491 245 L N 1.508 122.713 121.223 -0.030 0.000 2.500 245 L HA 0.169 4.516 4.340 0.012 0.000 0.272 245 L C 0.280 177.166 176.870 0.027 0.000 1.149 245 L CA 0.163 54.999 54.840 -0.005 0.000 0.897 245 L CB 0.054 42.102 42.059 -0.018 0.000 1.178 245 L HN 0.643 nan 8.230 nan 0.000 0.473 246 E N 1.926 122.146 120.200 0.034 0.000 2.815 246 E HA 0.098 4.455 4.350 0.012 0.000 0.211 246 E C 0.146 176.781 176.600 0.058 0.000 1.004 246 E CA -0.222 56.200 56.400 0.036 0.000 1.173 246 E CB 0.085 29.788 29.700 0.005 0.000 1.163 246 E HN 0.479 nan 8.360 nan 0.000 0.449 247 H N 0.000 119.066 119.070 -0.007 0.000 2.539 247 H HA 0.000 4.563 4.556 0.011 0.000 0.296 247 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 247 H CB 0.000 29.763 29.762 0.002 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496