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 2cut_1_A DATA FIRST_RESID 15 DATA SEQUENCE LGRTTRDDLI NGNSAScADV IFIYARGSTE TGNLGTLGPS IASNLESAFG DATA SEQUENCE KDGVWIQGVG GAYRATLGDN ALPRGTSSAA IREMLGLFQQ ANTKcPDATL DATA SEQUENCE IAGGYSQGAA LAAASIEDLD SAIRDKIAGT VLFGYTKNLQ NRGRIPNYPA DATA SEQUENCE DRTKVFcNTG DLVcTGSLIV AAPHLAYGPD ARGPAPEFLI EKVRAVRG 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.868 176.870 -0.004 0.000 1.165 15 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 15 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 16 G N 0.079 108.877 108.800 -0.002 0.000 2.650 16 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 16 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 16 G C 0.036 174.937 174.900 0.002 0.000 1.205 16 G CA -0.026 45.074 45.100 -0.001 0.000 0.781 16 G HN 0.248 nan 8.290 nan 0.000 0.648 17 R N -0.468 120.033 120.500 0.001 0.000 2.249 17 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 17 R C 2.501 178.804 176.300 0.006 0.000 1.121 17 R CA 1.788 57.889 56.100 0.003 0.000 0.997 17 R CB -0.183 30.115 30.300 -0.003 0.000 0.867 17 R HN 0.534 nan 8.270 nan 0.000 0.465 18 T N -0.408 114.151 114.554 0.008 0.000 3.113 18 T HA 0.027 4.377 4.350 -0.000 0.000 0.256 18 T C -0.059 174.657 174.700 0.027 0.000 1.131 18 T CA 0.801 62.911 62.100 0.017 0.000 1.074 18 T CB 0.248 69.124 68.868 0.012 0.000 0.944 18 T HN 0.125 nan 8.240 nan 0.000 0.516 19 T N 2.412 116.978 114.554 0.019 0.000 2.879 19 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 19 T C -0.789 173.918 174.700 0.011 0.000 0.993 19 T CA -0.779 61.331 62.100 0.017 0.000 0.975 19 T CB 1.755 70.625 68.868 0.003 0.000 0.981 19 T HN -0.179 nan 8.240 nan 0.000 0.439 20 R N 2.304 122.811 120.500 0.012 0.000 2.510 20 R HA 0.315 4.655 4.340 -0.000 0.000 0.294 20 R C -1.318 174.967 176.300 -0.025 0.000 1.056 20 R CA -0.516 55.586 56.100 0.003 0.000 0.918 20 R CB 1.638 31.960 30.300 0.036 0.000 1.187 20 R HN 0.602 nan 8.270 nan 0.000 0.437 21 D N 1.555 121.918 120.400 -0.062 0.000 2.891 21 D HA 0.092 4.732 4.640 -0.000 0.000 0.312 21 D C 0.015 176.197 176.300 -0.197 0.000 1.354 21 D CA -0.146 53.791 54.000 -0.105 0.000 0.838 21 D CB 0.793 41.539 40.800 -0.091 0.000 1.117 21 D HN 0.328 nan 8.370 nan 0.000 0.473 22 D N 0.424 120.688 120.400 -0.227 0.000 2.144 22 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 22 D C 2.073 177.816 176.300 -0.928 0.000 0.984 22 D CA 0.413 54.124 54.000 -0.480 0.000 0.834 22 D CB 0.351 40.954 40.800 -0.330 0.000 0.955 22 D HN 0.240 nan 8.370 nan 0.000 0.465 23 L N 0.716 121.607 121.223 -0.554 0.000 2.027 23 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 23 L C 1.930 178.570 176.870 -0.383 0.000 1.074 23 L CA 1.274 55.821 54.840 -0.487 0.000 0.745 23 L CB -0.414 41.609 42.059 -0.061 0.000 0.898 23 L HN -0.095 nan 8.230 nan 0.000 0.433 24 I N 0.301 120.722 120.570 -0.248 0.000 2.208 24 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 24 I C 1.775 177.771 176.117 -0.202 0.000 1.097 24 I CA 1.272 62.468 61.300 -0.172 0.000 1.363 24 I CB -1.691 36.237 38.000 -0.121 0.000 1.051 24 I HN 0.403 nan 8.210 nan 0.000 0.413 25 N N 0.813 119.355 118.700 -0.264 0.000 2.461 25 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 25 N C 0.952 176.296 175.510 -0.276 0.000 1.134 25 N CA 0.315 53.230 53.050 -0.224 0.000 0.878 25 N CB 0.272 38.643 38.487 -0.192 0.000 0.972 25 N HN 0.345 nan 8.380 nan 0.000 0.456 26 G N 0.209 108.719 108.800 -0.485 0.000 2.511 26 G HA2 0.470 4.430 3.960 -0.000 0.000 0.316 26 G HA3 0.470 4.430 3.960 -0.000 0.000 0.316 26 G C -0.211 174.639 174.900 -0.084 0.000 1.210 26 G CA -0.444 44.366 45.100 -0.483 0.000 0.969 26 G HN 0.386 nan 8.290 nan 0.000 0.492 27 N N -3.001 115.826 118.700 0.212 0.000 2.853 27 N HA 0.284 5.024 4.740 -0.000 0.000 0.258 27 N C 0.597 176.273 175.510 0.276 0.000 1.444 27 N CA -0.343 52.827 53.050 0.200 0.000 0.837 27 N CB 1.136 39.682 38.487 0.098 0.000 1.489 27 N HN 0.146 nan 8.380 nan 0.000 0.529 28 S N -0.732 115.068 115.700 0.167 0.000 2.400 28 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 28 S C 1.699 176.348 174.600 0.082 0.000 1.025 28 S CA 1.359 59.626 58.200 0.112 0.000 0.993 28 S CB -0.710 62.531 63.200 0.069 0.000 0.808 28 S HN 0.704 nan 8.310 nan 0.000 0.478 29 A N 1.199 124.072 122.820 0.088 0.000 2.066 29 A HA 0.041 4.360 4.320 -0.000 0.000 0.218 29 A C 1.867 179.500 177.584 0.082 0.000 1.157 29 A CA 1.246 53.322 52.037 0.065 0.000 0.670 29 A CB -0.254 18.781 19.000 0.059 0.000 0.804 29 A HN 0.533 nan 8.150 nan 0.000 0.453 30 S N -1.590 114.202 115.700 0.153 0.000 2.588 30 S HA 0.252 4.722 4.470 -0.000 0.000 0.245 30 S C 0.101 174.789 174.600 0.147 0.000 1.021 30 S CA -0.573 57.739 58.200 0.186 0.000 1.006 30 S CB -1.315 62.045 63.200 0.266 0.000 0.830 30 S HN 0.319 nan 8.310 nan 0.000 0.468 31 c N 3.025 121.580 118.600 -0.075 0.000 2.563 31 c HA 0.554 5.124 4.570 -0.000 0.000 0.411 31 c C 1.420 175.141 174.090 -0.614 0.000 1.386 31 c CA -0.127 55.890 56.329 -0.520 0.000 1.703 31 c CB -1.225 41.084 42.510 -0.334 0.000 2.596 31 c HN 0.804 nan 8.230 nan 0.000 0.605 32 A N 3.259 125.397 122.820 -1.136 0.000 2.264 32 A HA 0.366 4.686 4.320 -0.000 0.000 0.304 32 A C 1.080 178.368 177.584 -0.493 0.000 1.100 32 A CA -0.287 51.325 52.037 -0.708 0.000 0.839 32 A CB 0.352 18.858 19.000 -0.824 0.000 1.121 32 A HN 0.879 nan 8.150 nan 0.000 0.496 33 D N -0.590 119.613 120.400 -0.328 0.000 2.183 33 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 33 D C 0.198 176.317 176.300 -0.301 0.000 0.969 33 D CA 1.416 55.248 54.000 -0.279 0.000 0.842 33 D CB -0.025 40.631 40.800 -0.240 0.000 0.957 33 D HN 0.181 nan 8.370 nan 0.000 0.484 34 V N 1.247 120.955 119.914 -0.343 0.000 2.656 34 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 34 V C -0.194 175.835 176.094 -0.110 0.000 1.051 34 V CA -0.732 61.392 62.300 -0.292 0.000 0.893 34 V CB 2.692 34.162 31.823 -0.588 0.000 0.999 34 V HN -0.128 nan 8.190 nan 0.000 0.426 35 I N 4.672 125.262 120.570 0.033 0.000 2.447 35 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 35 I C -1.343 174.944 176.117 0.283 0.000 1.023 35 I CA -0.389 61.027 61.300 0.193 0.000 1.083 35 I CB 1.962 40.081 38.000 0.198 0.000 1.245 35 I HN 0.553 nan 8.210 nan 0.000 0.434 36 F N 8.390 128.430 119.950 0.151 0.000 2.411 36 F HA 0.624 5.151 4.527 -0.001 0.000 0.352 36 F C -0.726 175.159 175.800 0.142 0.000 1.123 36 F CA -0.985 57.109 58.000 0.156 0.000 1.044 36 F CB 0.767 39.865 39.000 0.163 0.000 1.135 36 F HN 0.184 nan 8.300 nan 0.000 0.461 37 I N 7.718 128.073 120.570 -0.359 0.000 2.362 37 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 37 I C -1.479 174.283 176.117 -0.590 0.000 0.994 37 I CA -0.953 60.077 61.300 -0.451 0.000 1.158 37 I CB 1.409 39.135 38.000 -0.457 0.000 1.315 37 I HN 0.563 nan 8.210 nan 0.000 0.451 38 Y N 6.251 126.174 120.300 -0.628 0.000 2.391 38 Y HA 0.751 5.301 4.550 -0.000 0.000 0.341 38 Y C -0.798 174.999 175.900 -0.172 0.000 0.965 38 Y CA -0.845 56.988 58.100 -0.445 0.000 1.067 38 Y CB 1.783 39.947 38.460 -0.493 0.000 1.199 38 Y HN 0.576 nan 8.280 nan 0.000 0.450 39 A N 7.536 129.817 122.820 -0.899 0.000 2.287 39 A HA 0.619 4.939 4.320 -0.000 0.000 0.317 39 A C -0.567 176.656 177.584 -0.602 0.000 1.220 39 A CA -0.989 50.720 52.037 -0.546 0.000 0.835 39 A CB 0.506 19.227 19.000 -0.465 0.000 1.180 39 A HN 0.910 nan 8.150 nan 0.000 0.500 40 R N 2.077 122.521 120.500 -0.093 0.000 2.649 40 R HA 0.558 4.898 4.340 -0.000 0.000 0.270 40 R C 0.454 176.859 176.300 0.174 0.000 1.105 40 R CA 0.124 56.305 56.100 0.135 0.000 1.193 40 R CB 0.352 30.789 30.300 0.228 0.000 1.120 40 R HN 0.624 nan 8.270 nan 0.000 0.561 41 G N 0.261 109.160 108.800 0.165 0.000 2.599 41 G HA2 0.173 4.132 3.960 -0.000 0.000 0.264 41 G HA3 0.173 4.132 3.960 -0.000 0.000 0.264 41 G C -0.728 174.174 174.900 0.003 0.000 1.200 41 G CA -0.940 44.133 45.100 -0.045 0.000 0.896 41 G HN 0.588 nan 8.290 nan 0.000 0.536 42 S N -0.532 115.154 115.700 -0.023 0.000 2.552 42 S HA 0.283 4.752 4.470 -0.000 0.000 0.289 42 S C 1.241 175.833 174.600 -0.015 0.000 1.304 42 S CA 0.830 59.013 58.200 -0.028 0.000 1.063 42 S CB 0.783 63.978 63.200 -0.009 0.000 0.848 42 S HN 0.878 nan 8.310 nan 0.000 0.499 43 T N 0.866 115.393 114.554 -0.045 0.000 6.974 43 T HA -0.173 4.177 4.350 -0.000 0.000 0.287 43 T C 0.193 174.892 174.700 -0.002 0.000 2.146 43 T CA 1.528 63.614 62.100 -0.023 0.000 3.451 43 T CB -1.143 67.727 68.868 0.003 0.000 1.630 43 T HN 0.770 nan 8.240 nan 0.000 1.173 44 E N 1.892 122.100 120.200 0.013 0.000 2.392 44 E HA 0.347 4.696 4.350 -0.000 0.000 0.259 44 E C 0.902 177.513 176.600 0.018 0.000 1.108 44 E CA 0.257 56.686 56.400 0.048 0.000 0.916 44 E CB 0.641 30.408 29.700 0.112 0.000 0.989 44 E HN 0.572 nan 8.360 nan 0.000 0.432 45 T N -0.991 113.580 114.554 0.028 0.000 2.874 45 T HA 0.518 4.868 4.350 -0.000 0.000 0.281 45 T C 0.877 175.590 174.700 0.022 0.000 0.994 45 T CA -0.271 61.836 62.100 0.012 0.000 1.015 45 T CB 1.343 70.218 68.868 0.011 0.000 1.028 45 T HN 0.760 nan 8.240 nan 0.000 0.523 46 G N 1.955 110.760 108.800 0.008 0.000 2.566 46 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 46 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 46 G C 0.364 175.279 174.900 0.024 0.000 1.225 46 G CA 0.375 45.484 45.100 0.014 0.000 0.966 46 G HN 1.454 nan 8.290 nan 0.000 0.560 47 N N -0.775 117.955 118.700 0.050 0.000 2.159 47 N HA 0.349 5.088 4.740 -0.000 0.000 0.217 47 N C 1.610 177.216 175.510 0.160 0.000 1.223 47 N CA 0.192 53.288 53.050 0.077 0.000 0.896 47 N CB 0.345 38.861 38.487 0.050 0.000 1.064 47 N HN 0.482 nan 8.380 nan 0.000 0.518 48 L N 0.004 121.326 121.223 0.164 0.000 2.642 48 L HA 0.362 4.702 4.340 -0.000 0.000 0.233 48 L C 1.338 178.358 176.870 0.250 0.000 1.077 48 L CA 0.444 55.434 54.840 0.250 0.000 0.879 48 L CB -0.035 42.085 42.059 0.102 0.000 1.151 48 L HN 0.326 nan 8.230 nan 0.000 0.495 49 G N 1.458 110.351 108.800 0.155 0.000 2.564 49 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.273 49 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.273 49 G C 0.813 175.753 174.900 0.068 0.000 1.242 49 G CA 0.675 45.855 45.100 0.135 0.000 0.951 49 G HN 0.289 nan 8.290 nan 0.000 0.564 50 T N -1.240 113.342 114.554 0.047 0.000 2.937 50 T HA 0.299 4.648 4.350 -0.000 0.000 0.260 50 T C 2.481 177.099 174.700 -0.136 0.000 1.051 50 T CA 1.737 63.810 62.100 -0.043 0.000 1.141 50 T CB -0.042 68.792 68.868 -0.057 0.000 0.879 50 T HN 0.558 nan 8.240 nan 0.000 0.459 51 L N 0.526 121.628 121.223 -0.201 0.000 2.298 51 L HA 0.379 4.719 4.340 -0.000 0.000 0.209 51 L C 3.087 179.726 176.870 -0.385 0.000 1.084 51 L CA 0.591 55.212 54.840 -0.366 0.000 0.816 51 L CB -0.852 40.821 42.059 -0.643 0.000 0.967 51 L HN 0.410 nan 8.230 nan 0.000 0.460 52 G N 1.684 110.221 108.800 -0.440 0.000 2.469 52 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 52 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 52 G C -0.736 174.030 174.900 -0.223 0.000 1.150 52 G CA 0.843 45.586 45.100 -0.595 0.000 0.763 52 G HN 0.311 nan 8.290 nan 0.000 0.561 53 P HA 0.006 nan 4.420 nan 0.000 0.218 53 P C 2.138 179.392 177.300 -0.077 0.000 1.149 53 P CA 1.454 64.513 63.100 -0.067 0.000 0.817 53 P CB 0.046 31.718 31.700 -0.048 0.000 0.785 54 S N -0.664 114.968 115.700 -0.115 0.000 2.387 54 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 54 S C 1.870 176.409 174.600 -0.102 0.000 1.026 54 S CA 0.948 59.085 58.200 -0.104 0.000 0.972 54 S CB -1.011 62.112 63.200 -0.128 0.000 0.814 54 S HN 0.132 nan 8.310 nan 0.000 0.477 55 I N 2.133 122.627 120.570 -0.128 0.000 2.226 55 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 55 I C 2.796 178.842 176.117 -0.119 0.000 1.100 55 I CA 1.117 62.339 61.300 -0.130 0.000 1.374 55 I CB -0.624 37.291 38.000 -0.142 0.000 1.057 55 I HN 0.262 nan 8.210 nan 0.000 0.413 56 A N 0.408 123.201 122.820 -0.045 0.000 1.908 56 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 56 A C 2.510 180.098 177.584 0.006 0.000 1.181 56 A CA 2.305 54.358 52.037 0.027 0.000 0.627 56 A CB -0.787 18.259 19.000 0.078 0.000 0.818 56 A HN 0.396 nan 8.150 nan 0.000 0.445 57 S N 0.302 115.991 115.700 -0.018 0.000 2.368 57 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 57 S C 1.909 176.488 174.600 -0.034 0.000 1.030 57 S CA 1.227 59.416 58.200 -0.019 0.000 0.999 57 S CB -0.461 62.722 63.200 -0.029 0.000 0.844 57 S HN 0.660 nan 8.310 nan 0.000 0.459 58 N N 1.228 119.894 118.700 -0.057 0.000 2.188 58 N HA 0.048 4.788 4.740 -0.000 0.000 0.184 58 N C 1.689 177.138 175.510 -0.103 0.000 1.018 58 N CA 0.816 53.818 53.050 -0.080 0.000 0.858 58 N CB -0.250 38.186 38.487 -0.085 0.000 0.989 58 N HN 0.343 nan 8.380 nan 0.000 0.426 59 L N 1.314 122.493 121.223 -0.074 0.000 2.093 59 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 59 L C 2.002 178.895 176.870 0.038 0.000 1.085 59 L CA 1.165 55.994 54.840 -0.018 0.000 0.755 59 L CB -0.275 41.811 42.059 0.045 0.000 0.904 59 L HN 0.127 nan 8.230 nan 0.000 0.435 60 E N -0.587 119.639 120.200 0.044 0.000 2.152 60 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 60 E C 2.303 178.904 176.600 0.002 0.000 0.983 60 E CA 1.011 57.450 56.400 0.065 0.000 0.818 60 E CB 0.068 29.806 29.700 0.063 0.000 0.758 60 E HN 0.298 nan 8.360 nan 0.000 0.467 61 S N 0.707 116.378 115.700 -0.048 0.000 2.368 61 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 61 S C 2.068 176.583 174.600 -0.143 0.000 1.030 61 S CA 1.111 59.265 58.200 -0.076 0.000 0.999 61 S CB -0.149 63.002 63.200 -0.081 0.000 0.844 61 S HN 0.398 nan 8.310 nan 0.000 0.459 62 A N 0.409 123.064 122.820 -0.275 0.000 1.872 62 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 62 A C 1.519 178.801 177.584 -0.503 0.000 1.187 62 A CA 1.096 52.829 52.037 -0.508 0.000 0.614 62 A CB -0.474 17.980 19.000 -0.911 0.000 0.826 62 A HN 0.497 nan 8.150 nan 0.000 0.442 63 F N -0.647 119.296 119.950 -0.012 0.000 2.721 63 F HA 0.443 4.970 4.527 -0.001 0.000 0.301 63 F C 1.356 177.154 175.800 -0.003 0.000 1.096 63 F CA 0.096 58.090 58.000 -0.011 0.000 1.308 63 F CB -0.217 38.776 39.000 -0.011 0.000 1.086 63 F HN 0.405 nan 8.300 nan 0.000 0.587 64 G N 0.859 109.734 108.800 0.124 0.000 2.716 64 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 64 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 64 G C 0.697 175.667 174.900 0.116 0.000 1.337 64 G CA -0.587 44.568 45.100 0.091 0.000 0.829 64 G HN -0.022 nan 8.290 nan 0.000 0.599 65 K N 0.283 120.737 120.400 0.090 0.000 2.074 65 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 65 K C 1.991 178.667 176.600 0.128 0.000 1.048 65 K CA 2.144 58.493 56.287 0.104 0.000 0.926 65 K CB -0.216 32.331 32.500 0.079 0.000 0.713 65 K HN 0.584 nan 8.250 nan 0.000 0.444 66 D N -0.935 119.526 120.400 0.103 0.000 2.277 66 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 66 D C 1.570 177.903 176.300 0.055 0.000 0.962 66 D CA 0.862 54.919 54.000 0.094 0.000 0.865 66 D CB -0.047 40.792 40.800 0.064 0.000 0.939 66 D HN 0.341 nan 8.370 nan 0.000 0.510 67 G N -0.347 108.493 108.800 0.065 0.000 2.880 67 G HA2 0.123 4.083 3.960 -0.000 0.000 0.209 67 G HA3 0.123 4.083 3.960 -0.000 0.000 0.209 67 G C 0.241 175.123 174.900 -0.031 0.000 1.157 67 G CA 0.115 45.224 45.100 0.015 0.000 0.779 67 G HN 0.202 nan 8.290 nan 0.000 0.539 68 V N -0.229 119.729 119.914 0.072 0.000 2.760 68 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 68 V C -1.770 174.484 176.094 0.266 0.000 1.077 68 V CA -1.390 60.964 62.300 0.090 0.000 0.910 68 V CB 1.979 33.928 31.823 0.211 0.000 1.008 68 V HN 0.131 nan 8.190 nan 0.000 0.424 69 W N 6.527 127.871 121.300 0.075 0.000 2.391 69 W HA 0.647 5.306 4.660 -0.001 0.000 0.311 69 W C -0.216 176.380 176.519 0.128 0.000 1.087 69 W CA -1.113 56.279 57.345 0.079 0.000 1.209 69 W CB 1.571 31.062 29.460 0.051 0.000 1.273 69 W HN 0.582 nan 8.180 nan 0.000 0.482 70 I N 3.438 124.196 120.570 0.314 0.000 2.433 70 I HA 0.485 4.654 4.170 -0.000 0.000 0.292 70 I C -0.936 175.247 176.117 0.110 0.000 1.001 70 I CA -0.572 60.889 61.300 0.267 0.000 1.119 70 I CB 1.752 39.946 38.000 0.324 0.000 1.289 70 I HN 0.292 nan 8.210 nan 0.000 0.438 71 Q N 5.147 124.974 119.800 0.044 0.000 2.290 71 Q HA 0.716 5.055 4.340 -0.000 0.000 0.269 71 Q C -0.695 175.265 176.000 -0.067 0.000 1.016 71 Q CA -0.442 55.341 55.803 -0.034 0.000 0.754 71 Q CB 1.798 30.501 28.738 -0.058 0.000 1.247 71 Q HN 0.993 nan 8.270 nan 0.000 0.451 72 G N 1.586 110.378 108.800 -0.013 0.000 2.448 72 G HA2 0.474 4.434 3.960 -0.000 0.000 0.285 72 G HA3 0.474 4.434 3.960 -0.000 0.000 0.285 72 G C -0.850 174.035 174.900 -0.026 0.000 1.176 72 G CA -0.523 44.592 45.100 0.025 0.000 0.852 72 G HN 0.503 nan 8.290 nan 0.000 0.530 73 V N 1.957 121.853 119.914 -0.030 0.000 2.389 73 V HA 0.522 4.641 4.120 -0.000 0.000 0.264 73 V C 1.061 177.221 176.094 0.110 0.000 1.049 73 V CA 0.649 62.935 62.300 -0.024 0.000 0.932 73 V CB 0.338 32.091 31.823 -0.116 0.000 1.011 73 V HN 0.977 nan 8.190 nan 0.000 0.475 74 G N 2.810 111.644 108.800 0.056 0.000 3.414 74 G HA2 0.688 4.648 3.960 -0.000 0.000 0.189 74 G HA3 0.688 4.648 3.960 -0.000 0.000 0.189 74 G C 0.706 175.636 174.900 0.051 0.000 1.329 74 G CA 0.350 45.482 45.100 0.053 0.000 0.851 74 G HN 1.214 nan 8.290 nan 0.000 0.671 75 G N 0.171 108.979 108.800 0.015 0.000 2.629 75 G HA2 0.018 3.978 3.960 -0.000 0.000 0.313 75 G HA3 0.018 3.978 3.960 -0.000 0.000 0.313 75 G C 1.575 176.489 174.900 0.023 0.000 1.217 75 G CA 2.148 47.254 45.100 0.011 0.000 0.994 75 G HN 1.798 nan 8.290 nan 0.000 0.549 76 A N -0.885 121.957 122.820 0.038 0.000 2.235 76 A HA 0.402 4.722 4.320 -0.000 0.000 0.208 76 A C 0.985 178.630 177.584 0.101 0.000 1.172 76 A CA 1.584 53.649 52.037 0.046 0.000 0.786 76 A CB -0.167 18.857 19.000 0.039 0.000 0.804 76 A HN 1.425 nan 8.150 nan 0.000 0.479 77 Y N 0.661 120.939 120.300 -0.036 0.000 2.535 77 Y HA 0.519 5.069 4.550 -0.001 0.000 0.349 77 Y C 0.919 176.801 175.900 -0.031 0.000 0.992 77 Y CA -1.430 56.647 58.100 -0.038 0.000 1.248 77 Y CB 0.358 38.785 38.460 -0.055 0.000 1.124 77 Y HN 0.077 nan 8.280 nan 0.000 0.520 78 R N 4.431 124.794 120.500 -0.227 0.000 2.276 78 R HA 0.334 4.674 4.340 -0.000 0.000 0.196 78 R C 0.870 176.894 176.300 -0.459 0.000 0.961 78 R CA 0.692 56.622 56.100 -0.284 0.000 1.024 78 R CB -0.379 29.849 30.300 -0.120 0.000 0.940 78 R HN 0.787 nan 8.270 nan 0.000 0.480 79 A N 0.344 122.679 122.820 -0.807 0.000 2.610 79 A HA -0.196 4.124 4.320 -0.000 0.000 0.299 79 A C 0.068 177.524 177.584 -0.212 0.000 1.487 79 A CA 1.079 52.746 52.037 -0.618 0.000 0.743 79 A CB -2.387 16.212 19.000 -0.668 0.000 1.070 79 A HN 0.193 nan 8.150 nan 0.000 0.439 80 T N 0.746 115.229 114.554 -0.118 0.000 2.832 80 T HA 0.345 4.695 4.350 -0.000 0.000 0.296 80 T C 1.549 176.236 174.700 -0.022 0.000 0.968 80 T CA 0.262 62.328 62.100 -0.056 0.000 1.107 80 T CB 0.784 69.631 68.868 -0.035 0.000 0.916 80 T HN 0.588 nan 8.240 nan 0.000 0.517 81 L N 4.431 125.642 121.223 -0.019 0.000 2.083 81 L HA 0.108 4.448 4.340 -0.000 0.000 0.209 81 L C 2.439 179.308 176.870 -0.002 0.000 1.083 81 L CA 1.757 56.593 54.840 -0.007 0.000 0.752 81 L CB -1.080 40.975 42.059 -0.007 0.000 0.899 81 L HN 0.851 nan 8.230 nan 0.000 0.433 82 G N -1.664 107.134 108.800 -0.003 0.000 2.471 82 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 82 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 82 G C 1.185 176.089 174.900 0.006 0.000 1.125 82 G CA 0.598 45.698 45.100 -0.000 0.000 0.775 82 G HN 0.358 nan 8.290 nan 0.000 0.548 83 D N 0.653 121.062 120.400 0.015 0.000 2.348 83 D HA -0.046 4.593 4.640 -0.000 0.000 0.216 83 D C 2.062 178.378 176.300 0.027 0.000 0.970 83 D CA 0.143 54.159 54.000 0.028 0.000 0.889 83 D CB -0.101 40.730 40.800 0.053 0.000 0.912 83 D HN 0.185 nan 8.370 nan 0.000 0.524 84 N N 0.705 119.417 118.700 0.020 0.000 2.289 84 N HA -0.118 4.621 4.740 -0.000 0.000 0.184 84 N C 1.458 176.968 175.510 0.001 0.000 1.016 84 N CA 0.754 53.811 53.050 0.011 0.000 0.872 84 N CB 0.119 38.606 38.487 0.000 0.000 0.973 84 N HN 0.124 nan 8.380 nan 0.000 0.433 85 A N 0.180 123.000 122.820 0.000 0.000 2.251 85 A HA 0.129 4.449 4.320 -0.000 0.000 0.209 85 A C 0.712 178.295 177.584 -0.002 0.000 1.187 85 A CA -0.137 51.897 52.037 -0.004 0.000 0.823 85 A CB 0.068 19.065 19.000 -0.005 0.000 0.846 85 A HN 0.019 nan 8.150 nan 0.000 0.486 86 L N -0.398 120.828 121.223 0.004 0.000 2.464 86 L HA 0.245 4.585 4.340 -0.000 0.000 0.264 86 L C -1.133 175.737 176.870 0.001 0.000 1.199 86 L CA -1.508 53.335 54.840 0.005 0.000 0.818 86 L CB 0.100 42.166 42.059 0.011 0.000 1.102 86 L HN -0.004 nan 8.230 nan 0.000 0.473 87 P HA -0.182 nan 4.420 nan 0.000 0.217 87 P C 0.808 178.106 177.300 -0.002 0.000 1.158 87 P CA 1.833 64.931 63.100 -0.002 0.000 0.887 87 P CB 0.152 31.852 31.700 -0.001 0.000 0.792 88 R N -2.197 118.304 120.500 0.002 0.000 2.334 88 R HA 0.300 4.640 4.340 -0.000 0.000 0.220 88 R C 1.196 177.501 176.300 0.007 0.000 0.917 88 R CA 0.665 56.768 56.100 0.005 0.000 1.073 88 R CB -0.258 30.046 30.300 0.006 0.000 1.056 88 R HN 0.212 nan 8.270 nan 0.000 0.506 89 G N 0.675 109.478 108.800 0.005 0.000 2.157 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 89 G C 0.196 175.109 174.900 0.021 0.000 0.979 89 G CA 0.581 45.687 45.100 0.009 0.000 0.650 89 G HN 0.423 nan 8.290 nan 0.000 0.529 90 T N -1.178 113.388 114.554 0.020 0.000 2.661 90 T HA 0.648 4.998 4.350 -0.000 0.000 0.305 90 T C 0.089 174.808 174.700 0.031 0.000 1.441 90 T CA 0.987 63.110 62.100 0.037 0.000 0.999 90 T CB 0.922 69.792 68.868 0.003 0.000 1.650 90 T HN 1.440 nan 8.240 nan 0.000 0.489 91 S N 0.706 116.435 115.700 0.048 0.000 2.646 91 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 91 S C 1.368 175.980 174.600 0.020 0.000 1.222 91 S CA -0.066 58.155 58.200 0.036 0.000 1.014 91 S CB 1.292 64.521 63.200 0.049 0.000 0.991 91 S HN 0.641 nan 8.310 nan 0.000 0.533 92 S N 1.669 117.378 115.700 0.015 0.000 2.370 92 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 92 S C 2.249 176.855 174.600 0.010 0.000 1.033 92 S CA 1.333 59.538 58.200 0.009 0.000 1.011 92 S CB -1.051 62.154 63.200 0.009 0.000 0.852 92 S HN 0.940 nan 8.310 nan 0.000 0.457 93 A N 1.612 124.443 122.820 0.019 0.000 1.908 93 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 93 A C 2.376 179.975 177.584 0.026 0.000 1.181 93 A CA 1.816 53.866 52.037 0.022 0.000 0.627 93 A CB -1.117 17.900 19.000 0.029 0.000 0.818 93 A HN 0.537 nan 8.150 nan 0.000 0.445 94 A N -0.211 122.634 122.820 0.040 0.000 1.902 94 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 94 A C 2.112 179.658 177.584 -0.063 0.000 1.181 94 A CA 1.473 53.526 52.037 0.026 0.000 0.623 94 A CB -0.589 18.450 19.000 0.066 0.000 0.818 94 A HN 0.500 nan 8.150 nan 0.000 0.443 95 I N -0.939 119.601 120.570 -0.050 0.000 2.226 95 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 95 I C 2.743 178.846 176.117 -0.022 0.000 1.100 95 I CA 1.445 62.717 61.300 -0.047 0.000 1.374 95 I CB -0.280 37.706 38.000 -0.024 0.000 1.057 95 I HN 0.264 nan 8.210 nan 0.000 0.413 96 R N 0.247 120.742 120.500 -0.009 0.000 2.120 96 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 96 R C 2.204 178.500 176.300 -0.007 0.000 1.123 96 R CA 1.296 57.397 56.100 0.001 0.000 0.975 96 R CB -0.217 30.086 30.300 0.005 0.000 0.866 96 R HN 0.251 nan 8.270 nan 0.000 0.446 97 E N 0.887 121.076 120.200 -0.019 0.000 2.051 97 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 97 E C 1.863 178.421 176.600 -0.072 0.000 0.991 97 E CA 1.455 57.837 56.400 -0.030 0.000 0.799 97 E CB -0.066 29.628 29.700 -0.009 0.000 0.748 97 E HN 0.185 nan 8.360 nan 0.000 0.449 98 M N -0.641 118.894 119.600 -0.109 0.000 2.132 98 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 98 M C 1.668 177.908 176.300 -0.100 0.000 1.065 98 M CA 0.969 56.156 55.300 -0.189 0.000 1.122 98 M CB -0.071 32.404 32.600 -0.208 0.000 1.365 98 M HN 0.251 nan 8.290 nan 0.000 0.411 99 L N 0.364 121.616 121.223 0.049 0.000 2.013 99 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 99 L C 2.482 179.420 176.870 0.113 0.000 1.073 99 L CA 2.297 57.230 54.840 0.155 0.000 0.753 99 L CB -1.711 40.398 42.059 0.083 0.000 0.890 99 L HN 0.451 nan 8.230 nan 0.000 0.432 100 G N -1.537 107.284 108.800 0.036 0.000 2.443 100 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 100 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 100 G C 1.663 176.567 174.900 0.006 0.000 1.131 100 G CA 0.671 45.785 45.100 0.024 0.000 0.775 100 G HN 0.400 nan 8.290 nan 0.000 0.547 101 L N -0.913 120.272 121.223 -0.062 0.000 2.131 101 L HA 0.126 4.466 4.340 -0.000 0.000 0.206 101 L C 2.535 179.371 176.870 -0.056 0.000 1.087 101 L CA 0.380 55.154 54.840 -0.110 0.000 0.767 101 L CB -0.316 41.597 42.059 -0.243 0.000 0.917 101 L HN 0.079 nan 8.230 nan 0.000 0.441 102 F N 0.459 120.404 119.950 -0.009 0.000 2.186 102 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 102 F C 2.678 178.486 175.800 0.013 0.000 1.090 102 F CA 1.183 59.183 58.000 0.000 0.000 1.307 102 F CB -0.616 38.374 39.000 -0.018 0.000 1.019 102 F HN 0.047 nan 8.300 nan 0.000 0.489 103 Q N -0.307 119.609 119.800 0.192 0.000 2.084 103 Q HA -0.249 4.090 4.340 -0.000 0.000 0.202 103 Q C 2.315 178.371 176.000 0.093 0.000 0.978 103 Q CA 1.815 57.686 55.803 0.114 0.000 0.844 103 Q CB -0.347 28.437 28.738 0.077 0.000 0.898 103 Q HN 0.469 nan 8.270 nan 0.000 0.426 104 Q N -0.365 119.483 119.800 0.080 0.000 2.079 104 Q HA -0.171 4.168 4.340 -0.000 0.000 0.200 104 Q C 1.983 178.049 176.000 0.111 0.000 0.974 104 Q CA 1.250 57.097 55.803 0.073 0.000 0.840 104 Q CB -0.155 28.609 28.738 0.042 0.000 0.898 104 Q HN 0.419 nan 8.270 nan 0.000 0.430 105 A N 1.073 123.974 122.820 0.135 0.000 1.883 105 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 105 A C 1.799 179.463 177.584 0.133 0.000 1.186 105 A CA 1.947 54.089 52.037 0.176 0.000 0.624 105 A CB -1.026 18.089 19.000 0.192 0.000 0.822 105 A HN 0.589 nan 8.150 nan 0.000 0.444 106 N N -0.973 117.797 118.700 0.116 0.000 2.166 106 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 106 N C 1.631 177.178 175.510 0.062 0.000 1.019 106 N CA 2.271 55.367 53.050 0.078 0.000 0.856 106 N CB -0.303 38.228 38.487 0.072 0.000 0.993 106 N HN 0.390 nan 8.380 nan 0.000 0.426 107 T N -0.088 114.507 114.554 0.069 0.000 2.809 107 T HA 0.015 4.365 4.350 -0.000 0.000 0.260 107 T C 1.666 176.405 174.700 0.066 0.000 1.039 107 T CA 0.904 63.039 62.100 0.057 0.000 1.141 107 T CB -0.086 68.815 68.868 0.054 0.000 0.869 107 T HN 0.241 nan 8.240 nan 0.000 0.437 108 K N -0.070 120.388 120.400 0.098 0.000 2.097 108 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 108 K C 0.367 177.018 176.600 0.085 0.000 1.050 108 K CA 0.724 57.085 56.287 0.123 0.000 0.938 108 K CB 0.138 32.776 32.500 0.230 0.000 0.718 108 K HN 0.240 nan 8.250 nan 0.000 0.442 109 c N 1.033 119.667 118.600 0.057 0.000 3.498 109 c HA 0.254 4.823 4.570 -0.000 0.000 0.218 109 c C -2.039 172.040 174.090 -0.018 0.000 1.284 109 c CA -1.279 55.038 56.329 -0.020 0.000 1.343 109 c CB 0.747 43.186 42.510 -0.119 0.000 1.825 109 c HN 0.227 nan 8.230 nan 0.000 0.518 110 P HA -0.124 nan 4.420 nan 0.000 0.219 110 P C 0.965 178.254 177.300 -0.018 0.000 1.146 110 P CA 1.584 64.682 63.100 -0.002 0.000 0.808 110 P CB 0.238 31.938 31.700 0.000 0.000 0.779 111 D N -1.230 119.148 120.400 -0.037 0.000 2.339 111 D HA 0.157 4.797 4.640 -0.000 0.000 0.217 111 D C 0.638 176.895 176.300 -0.072 0.000 1.050 111 D CA 0.033 54.003 54.000 -0.050 0.000 0.856 111 D CB 0.238 41.006 40.800 -0.054 0.000 0.922 111 D HN 0.076 nan 8.370 nan 0.000 0.518 112 A N 0.296 123.065 122.820 -0.085 0.000 2.351 112 A HA 0.351 4.671 4.320 -0.000 0.000 0.257 112 A C 0.513 178.054 177.584 -0.071 0.000 1.087 112 A CA 0.005 51.972 52.037 -0.116 0.000 0.798 112 A CB 0.604 19.513 19.000 -0.152 0.000 1.033 112 A HN -0.035 nan 8.150 nan 0.000 0.488 113 T N 2.185 116.686 114.554 -0.089 0.000 2.856 113 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 113 T C -0.038 174.660 174.700 -0.003 0.000 0.980 113 T CA 0.122 62.192 62.100 -0.050 0.000 1.091 113 T CB 0.127 68.944 68.868 -0.085 0.000 0.936 113 T HN 0.404 nan 8.240 nan 0.000 0.503 114 L N 4.501 125.761 121.223 0.061 0.000 2.331 114 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 114 L C -0.045 176.937 176.870 0.188 0.000 1.022 114 L CA -1.030 53.898 54.840 0.147 0.000 0.812 114 L CB 1.105 43.285 42.059 0.201 0.000 1.257 114 L HN 0.591 nan 8.230 nan 0.000 0.435 115 I N -0.351 120.391 120.570 0.286 0.000 2.969 115 I HA 1.002 5.172 4.170 -0.000 0.000 0.307 115 I C -0.694 175.729 176.117 0.509 0.000 1.149 115 I CA -0.784 60.737 61.300 0.368 0.000 1.008 115 I CB 2.236 40.441 38.000 0.342 0.000 1.232 115 I HN 0.619 nan 8.210 nan 0.000 0.435 116 A N 1.942 125.057 122.820 0.493 0.000 2.566 116 A HA 1.033 5.353 4.320 -0.000 0.000 0.292 116 A C -0.595 177.261 177.584 0.454 0.000 1.112 116 A CA -0.308 51.941 52.037 0.354 0.000 0.707 116 A CB 1.728 20.901 19.000 0.289 0.000 1.302 116 A HN 1.362 nan 8.150 nan 0.000 0.409 117 G N -1.537 107.439 108.800 0.292 0.000 2.646 117 G HA2 0.797 4.757 3.960 -0.000 0.000 0.291 117 G HA3 0.797 4.757 3.960 -0.000 0.000 0.291 117 G C -0.593 174.376 174.900 0.115 0.000 1.445 117 G CA 0.178 45.544 45.100 0.442 0.000 0.814 117 G HN 1.965 nan 8.290 nan 0.000 0.495 118 G N -1.462 107.448 108.800 0.184 0.000 2.616 118 G HA2 0.590 4.549 3.960 -0.000 0.000 0.294 118 G HA3 0.590 4.549 3.960 -0.000 0.000 0.294 118 G C -2.371 172.722 174.900 0.321 0.000 1.489 118 G CA -0.583 44.460 45.100 -0.095 0.000 0.836 118 G HN 1.288 nan 8.290 nan 0.000 0.527 119 Y N 1.870 122.229 120.300 0.097 0.000 2.376 119 Y HA 0.653 5.203 4.550 -0.000 0.000 0.340 119 Y C 0.861 176.854 175.900 0.156 0.000 0.965 119 Y CA 0.137 58.359 58.100 0.203 0.000 1.078 119 Y CB 1.754 40.318 38.460 0.173 0.000 1.193 119 Y HN 1.492 nan 8.280 nan 0.000 0.452 120 S N 2.757 118.410 115.700 -0.078 0.000 4.139 120 S HA -0.432 4.038 4.470 -0.000 0.000 0.603 120 S C 1.663 176.270 174.600 0.011 0.000 1.897 120 S CA 2.145 60.292 58.200 -0.088 0.000 4.241 120 S CB -1.559 61.345 63.200 -0.492 0.000 0.221 120 S HN 1.003 nan 8.310 nan 0.000 0.488 121 Q N 0.976 120.774 119.800 -0.003 0.000 2.181 121 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 121 Q C 2.147 178.169 176.000 0.036 0.000 0.980 121 Q CA 1.987 57.824 55.803 0.058 0.000 0.862 121 Q CB -1.042 27.767 28.738 0.118 0.000 0.905 121 Q HN 0.786 nan 8.270 nan 0.000 0.429 122 G N -0.008 108.808 108.800 0.026 0.000 2.448 122 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 122 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 122 G C 1.377 176.206 174.900 -0.117 0.000 1.127 122 G CA 0.731 45.758 45.100 -0.122 0.000 0.766 122 G HN 0.482 nan 8.290 nan 0.000 0.552 123 A N 1.062 123.886 122.820 0.006 0.000 1.929 123 A HA 0.389 4.709 4.320 -0.000 0.000 0.216 123 A C 2.777 180.409 177.584 0.079 0.000 1.176 123 A CA 1.918 53.971 52.037 0.027 0.000 0.628 123 A CB -0.635 18.454 19.000 0.148 0.000 0.816 123 A HN 0.658 nan 8.150 nan 0.000 0.444 124 A N -0.382 122.534 122.820 0.161 0.000 1.930 124 A HA 0.002 4.321 4.320 -0.000 0.000 0.217 124 A C 2.104 179.707 177.584 0.031 0.000 1.175 124 A CA 1.664 53.800 52.037 0.164 0.000 0.627 124 A CB -0.583 18.471 19.000 0.091 0.000 0.815 124 A HN 0.672 nan 8.150 nan 0.000 0.443 125 L N -0.068 121.111 121.223 -0.073 0.000 2.017 125 L HA -0.064 4.275 4.340 -0.000 0.000 0.208 125 L C 2.634 179.427 176.870 -0.129 0.000 1.073 125 L CA 2.288 57.026 54.840 -0.169 0.000 0.745 125 L CB -0.951 40.861 42.059 -0.412 0.000 0.894 125 L HN 0.333 nan 8.230 nan 0.000 0.432 126 A N -0.409 122.333 122.820 -0.129 0.000 1.908 126 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 126 A C 2.449 179.993 177.584 -0.067 0.000 1.181 126 A CA 2.069 54.054 52.037 -0.086 0.000 0.627 126 A CB -1.234 17.703 19.000 -0.105 0.000 0.818 126 A HN 0.608 nan 8.150 nan 0.000 0.445 127 A N -0.426 122.354 122.820 -0.066 0.000 1.898 127 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 127 A C 2.468 180.049 177.584 -0.005 0.000 1.181 127 A CA 1.931 53.946 52.037 -0.036 0.000 0.620 127 A CB -0.877 18.177 19.000 0.091 0.000 0.819 127 A HN 1.027 nan 8.150 nan 0.000 0.442 128 A N -0.755 122.068 122.820 0.006 0.000 1.929 128 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 128 A C 2.408 179.988 177.584 -0.006 0.000 1.176 128 A CA 1.804 53.843 52.037 0.003 0.000 0.628 128 A CB -0.667 18.333 19.000 -0.001 0.000 0.816 128 A HN 0.424 nan 8.150 nan 0.000 0.444 129 S N -0.030 115.670 115.700 -0.001 0.000 2.355 129 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 129 S C 1.806 176.403 174.600 -0.005 0.000 1.031 129 S CA 1.442 59.669 58.200 0.046 0.000 0.993 129 S CB -0.444 62.848 63.200 0.153 0.000 0.859 129 S HN 0.542 nan 8.310 nan 0.000 0.453 130 I N 1.492 122.014 120.570 -0.080 0.000 2.252 130 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 130 I C 2.668 178.697 176.117 -0.147 0.000 1.102 130 I CA 1.253 62.404 61.300 -0.248 0.000 1.385 130 I CB -0.366 37.396 38.000 -0.396 0.000 1.064 130 I HN 0.389 nan 8.210 nan 0.000 0.414 131 E N 1.225 121.382 120.200 -0.072 0.000 2.097 131 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 131 E C 1.238 177.824 176.600 -0.023 0.000 1.000 131 E CA 1.915 58.300 56.400 -0.025 0.000 0.804 131 E CB 0.050 29.750 29.700 0.000 0.000 0.740 131 E HN 0.403 nan 8.360 nan 0.000 0.454 132 D N 0.062 120.447 120.400 -0.024 0.000 2.349 132 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 132 D C 0.311 176.596 176.300 -0.024 0.000 1.016 132 D CA 0.098 54.089 54.000 -0.015 0.000 0.870 132 D CB 0.078 40.877 40.800 -0.002 0.000 0.917 132 D HN 0.205 nan 8.370 nan 0.000 0.524 133 L N 1.136 122.325 121.223 -0.058 0.000 2.439 133 L HA 0.029 4.369 4.340 -0.000 0.000 0.269 133 L C 0.467 177.304 176.870 -0.055 0.000 1.179 133 L CA -0.365 54.428 54.840 -0.079 0.000 0.828 133 L CB 0.727 42.664 42.059 -0.202 0.000 1.106 133 L HN -0.097 nan 8.230 nan 0.000 0.467 134 D N 0.757 121.133 120.400 -0.039 0.000 2.525 134 D HA -0.090 4.549 4.640 -0.000 0.000 0.235 134 D C 1.283 177.561 176.300 -0.035 0.000 1.137 134 D CA 0.619 54.603 54.000 -0.026 0.000 0.868 134 D CB 1.031 41.822 40.800 -0.014 0.000 1.180 134 D HN 0.549 nan 8.370 nan 0.000 0.465 135 S N 2.954 118.641 115.700 -0.021 0.000 2.383 135 S HA -0.261 4.208 4.470 -0.000 0.000 0.229 135 S C 2.057 176.646 174.600 -0.017 0.000 1.030 135 S CA 0.796 58.987 58.200 -0.016 0.000 1.002 135 S CB -0.510 62.686 63.200 -0.007 0.000 0.829 135 S HN 0.573 nan 8.310 nan 0.000 0.467 136 A N 1.869 124.679 122.820 -0.016 0.000 1.933 136 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 136 A C 2.218 179.790 177.584 -0.020 0.000 1.175 136 A CA 1.388 53.417 52.037 -0.013 0.000 0.628 136 A CB -0.725 18.270 19.000 -0.008 0.000 0.814 136 A HN 0.599 nan 8.150 nan 0.000 0.444 137 I N -1.435 119.115 120.570 -0.033 0.000 2.406 137 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 137 I C 2.643 178.704 176.117 -0.093 0.000 1.122 137 I CA 1.294 62.564 61.300 -0.049 0.000 1.431 137 I CB -0.317 37.650 38.000 -0.054 0.000 1.087 137 I HN 0.335 nan 8.210 nan 0.000 0.424 138 R N 1.190 121.625 120.500 -0.107 0.000 2.096 138 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 138 R C 1.747 178.055 176.300 0.013 0.000 1.127 138 R CA 1.671 57.707 56.100 -0.106 0.000 0.968 138 R CB -0.132 30.131 30.300 -0.060 0.000 0.861 138 R HN 0.289 nan 8.270 nan 0.000 0.440 139 D N 0.455 120.860 120.400 0.009 0.000 2.218 139 D HA -0.144 4.495 4.640 -0.000 0.000 0.204 139 D C 1.256 177.568 176.300 0.021 0.000 0.976 139 D CA 1.189 55.200 54.000 0.018 0.000 0.853 139 D CB 0.054 40.853 40.800 -0.002 0.000 0.939 139 D HN 0.331 nan 8.370 nan 0.000 0.481 140 K N 0.094 120.500 120.400 0.010 0.000 2.432 140 K HA 0.085 4.405 4.320 -0.000 0.000 0.196 140 K C 0.646 177.272 176.600 0.044 0.000 1.038 140 K CA 0.155 56.451 56.287 0.016 0.000 0.986 140 K CB 0.478 32.984 32.500 0.009 0.000 0.782 140 K HN 0.162 nan 8.250 nan 0.000 0.485 141 I N 1.524 122.136 120.570 0.070 0.000 2.294 141 I HA 0.026 4.196 4.170 -0.000 0.000 0.295 141 I C 1.245 177.482 176.117 0.201 0.000 1.098 141 I CA -0.400 60.977 61.300 0.129 0.000 1.277 141 I CB 1.236 39.264 38.000 0.046 0.000 1.434 141 I HN 0.052 nan 8.210 nan 0.000 0.498 142 A N 5.211 128.107 122.820 0.127 0.000 1.969 142 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 142 A C 1.187 178.829 177.584 0.097 0.000 1.169 142 A CA 1.250 53.329 52.037 0.070 0.000 0.635 142 A CB -0.164 18.845 19.000 0.014 0.000 0.810 142 A HN 0.759 nan 8.150 nan 0.000 0.445 143 G N -2.720 106.202 108.800 0.202 0.000 2.742 143 G HA2 0.504 4.464 3.960 -0.000 0.000 0.296 143 G HA3 0.504 4.464 3.960 -0.000 0.000 0.296 143 G C -1.226 173.915 174.900 0.403 0.000 1.436 143 G CA -0.129 45.150 45.100 0.298 0.000 0.928 143 G HN 0.052 nan 8.290 nan 0.000 0.520 144 T N 0.675 115.516 114.554 0.478 0.000 2.879 144 T HA 0.584 4.934 4.350 -0.000 0.000 0.290 144 T C -0.019 174.818 174.700 0.228 0.000 0.993 144 T CA -0.486 61.800 62.100 0.310 0.000 0.975 144 T CB 1.469 70.405 68.868 0.113 0.000 0.981 144 T HN 1.203 nan 8.240 nan 0.000 0.439 145 V N 2.406 122.437 119.914 0.195 0.000 2.435 145 V HA 0.779 4.899 4.120 -0.000 0.000 0.290 145 V C -0.691 175.316 176.094 -0.145 0.000 1.030 145 V CA -0.932 61.362 62.300 -0.009 0.000 0.881 145 V CB 1.102 32.961 31.823 0.060 0.000 0.983 145 V HN 0.766 nan 8.190 nan 0.000 0.445 146 L N 4.965 126.000 121.223 -0.314 0.000 2.381 146 L HA 0.668 5.007 4.340 -0.000 0.000 0.274 146 L C -1.192 175.514 176.870 -0.274 0.000 0.988 146 L CA -0.183 54.502 54.840 -0.259 0.000 0.824 146 L CB 1.983 43.791 42.059 -0.418 0.000 1.263 146 L HN 0.591 nan 8.230 nan 0.000 0.410 147 F N 0.213 120.206 119.950 0.071 0.000 2.495 147 F HA 0.562 5.088 4.527 -0.000 0.000 0.327 147 F C 1.078 176.821 175.800 -0.096 0.000 1.103 147 F CA -0.932 56.954 58.000 -0.190 0.000 0.949 147 F CB 1.927 40.688 39.000 -0.399 0.000 1.142 147 F HN 0.644 nan 8.300 nan 0.000 0.457 148 G N 1.905 110.666 108.800 -0.067 0.000 2.371 148 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.299 148 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.299 148 G C -0.567 174.566 174.900 0.389 0.000 1.014 148 G CA -0.317 45.013 45.100 0.384 0.000 1.097 148 G HN 0.711 nan 8.290 nan 0.000 0.512 149 Y N 1.782 122.167 120.300 0.141 0.000 2.537 149 Y HA 0.330 4.880 4.550 0.000 0.000 0.339 149 Y C 1.933 177.879 175.900 0.076 0.000 1.066 149 Y CA -0.063 58.089 58.100 0.085 0.000 1.357 149 Y CB 0.359 38.842 38.460 0.039 0.000 1.175 149 Y HN 0.417 nan 8.280 nan 0.000 0.525 150 T N 1.332 115.948 114.554 0.102 0.000 2.962 150 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 150 T C 0.940 175.499 174.700 -0.234 0.000 1.088 150 T CA 1.001 63.069 62.100 -0.052 0.000 1.127 150 T CB 0.028 68.893 68.868 -0.005 0.000 0.883 150 T HN 0.419 nan 8.240 nan 0.000 0.493 151 K N 1.320 121.380 120.400 -0.568 0.000 2.498 151 K HA 0.282 4.602 4.320 -0.000 0.000 0.207 151 K C 1.420 177.450 176.600 -0.951 0.000 1.033 151 K CA -0.233 55.676 56.287 -0.628 0.000 1.138 151 K CB -0.307 31.956 32.500 -0.396 0.000 0.860 151 K HN 0.490 nan 8.250 nan 0.000 0.490 152 N N 1.142 119.261 118.700 -0.969 0.000 2.061 152 N HA -0.188 4.551 4.740 -0.000 0.000 0.193 152 N C 1.679 177.060 175.510 -0.216 0.000 1.030 152 N CA 1.131 53.880 53.050 -0.501 0.000 0.856 152 N CB 0.143 38.548 38.487 -0.135 0.000 1.023 152 N HN 0.200 nan 8.380 nan 0.000 0.424 153 L N 1.124 122.248 121.223 -0.166 0.000 2.044 153 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 153 L C 2.335 179.153 176.870 -0.086 0.000 1.075 153 L CA 1.230 56.017 54.840 -0.088 0.000 0.747 153 L CB -0.244 41.777 42.059 -0.063 0.000 0.903 153 L HN 0.145 nan 8.230 nan 0.000 0.435 154 Q N -0.041 119.690 119.800 -0.116 0.000 2.124 154 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 154 Q C 1.428 177.389 176.000 -0.064 0.000 0.977 154 Q CA 1.548 57.301 55.803 -0.083 0.000 0.850 154 Q CB -0.160 28.523 28.738 -0.092 0.000 0.901 154 Q HN 0.419 nan 8.270 nan 0.000 0.429 155 N N 0.024 118.672 118.700 -0.087 0.000 2.270 155 N HA 0.123 4.863 4.740 -0.000 0.000 0.198 155 N C -0.726 174.797 175.510 0.022 0.000 1.117 155 N CA 0.012 53.057 53.050 -0.009 0.000 0.845 155 N CB 0.508 39.028 38.487 0.055 0.000 0.980 155 N HN 0.129 nan 8.380 nan 0.000 0.486 156 R N 0.132 120.629 120.500 -0.005 0.000 3.322 156 R HA -0.208 4.132 4.340 -0.000 0.000 0.253 156 R C 0.627 176.956 176.300 0.049 0.000 0.987 156 R CA 0.529 56.637 56.100 0.014 0.000 0.666 156 R CB -2.080 28.228 30.300 0.013 0.000 1.072 156 R HN 0.419 nan 8.270 nan 0.000 0.447 157 G N -0.416 108.436 108.800 0.087 0.000 2.160 157 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.251 157 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.251 157 G C 0.040 175.046 174.900 0.177 0.000 1.008 157 G CA 0.637 45.829 45.100 0.154 0.000 0.724 157 G HN 0.366 nan 8.290 nan 0.000 0.514 158 R N -1.002 119.627 120.500 0.214 0.000 2.888 158 R HA 0.707 5.047 4.340 -0.000 0.000 0.266 158 R C -0.181 176.246 176.300 0.211 0.000 1.020 158 R CA -1.011 55.183 56.100 0.158 0.000 0.963 158 R CB 1.324 31.686 30.300 0.103 0.000 1.197 158 R HN 0.190 nan 8.270 nan 0.000 0.481 159 I N 2.940 123.600 120.570 0.150 0.000 2.339 159 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 159 I C -2.069 174.131 176.117 0.139 0.000 0.994 159 I CA -2.267 59.110 61.300 0.129 0.000 1.191 159 I CB 1.868 39.905 38.000 0.061 0.000 1.343 159 I HN 0.121 nan 8.210 nan 0.000 0.458 160 P HA 0.008 nan 4.420 nan 0.000 0.262 160 P C -0.302 177.049 177.300 0.087 0.000 1.182 160 P CA 0.426 63.575 63.100 0.081 0.000 0.761 160 P CB 0.194 31.930 31.700 0.059 0.000 0.795 161 N N -0.697 118.052 118.700 0.081 0.000 2.800 161 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 161 N C -0.671 174.929 175.510 0.151 0.000 1.078 161 N CA 1.081 54.178 53.050 0.079 0.000 0.804 161 N CB -2.165 36.355 38.487 0.054 0.000 1.135 161 N HN 0.508 nan 8.380 nan 0.000 0.565 162 Y N 0.976 121.268 120.300 -0.013 0.000 2.442 162 Y HA 0.496 5.045 4.550 -0.001 0.000 0.344 162 Y C -2.305 173.592 175.900 -0.005 0.000 0.976 162 Y CA -2.138 55.952 58.100 -0.017 0.000 1.040 162 Y CB 1.639 40.084 38.460 -0.025 0.000 1.228 162 Y HN -0.141 nan 8.280 nan 0.000 0.451 163 P HA 0.084 nan 4.420 nan 0.000 0.265 163 P C -0.119 177.043 177.300 -0.230 0.000 1.193 163 P CA 0.469 63.389 63.100 -0.299 0.000 0.765 163 P CB 1.308 32.814 31.700 -0.324 0.000 0.823 164 A N 3.880 126.642 122.820 -0.095 0.000 1.933 164 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 164 A C 1.751 179.321 177.584 -0.024 0.000 1.175 164 A CA 1.829 53.843 52.037 -0.038 0.000 0.628 164 A CB -1.065 17.921 19.000 -0.022 0.000 0.814 164 A HN 0.700 nan 8.150 nan 0.000 0.444 165 D N -0.775 119.602 120.400 -0.039 0.000 2.310 165 D HA -0.153 4.487 4.640 -0.000 0.000 0.212 165 D C 1.470 177.817 176.300 0.078 0.000 0.965 165 D CA 0.720 54.729 54.000 0.015 0.000 0.879 165 D CB -0.332 40.455 40.800 -0.021 0.000 0.921 165 D HN 0.495 nan 8.370 nan 0.000 0.510 166 R N -0.025 120.467 120.500 -0.013 0.000 2.362 166 R HA 0.148 4.488 4.340 -0.000 0.000 0.227 166 R C 0.065 176.595 176.300 0.382 0.000 0.905 166 R CA 0.081 56.234 56.100 0.089 0.000 1.067 166 R CB 0.786 30.942 30.300 -0.241 0.000 1.078 166 R HN 0.015 nan 8.270 nan 0.000 0.516 167 T N 1.019 115.723 114.554 0.250 0.000 2.797 167 T HA 0.306 4.656 4.350 -0.000 0.000 0.279 167 T C -0.684 173.896 174.700 -0.201 0.000 0.991 167 T CA -0.479 61.697 62.100 0.128 0.000 0.979 167 T CB 2.134 71.057 68.868 0.091 0.000 0.943 167 T HN -0.087 nan 8.240 nan 0.000 0.444 168 K N 2.852 122.948 120.400 -0.508 0.000 2.545 168 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 168 K C -1.353 174.831 176.600 -0.692 0.000 0.948 168 K CA -0.574 55.194 56.287 -0.865 0.000 0.827 168 K CB 1.093 32.663 32.500 -1.551 0.000 1.128 168 K HN 0.360 nan 8.250 nan 0.000 0.429 169 V N 5.385 124.943 119.914 -0.594 0.000 2.394 169 V HA 0.453 4.572 4.120 -0.000 0.000 0.282 169 V C -0.759 175.012 176.094 -0.538 0.000 1.031 169 V CA -0.550 61.502 62.300 -0.412 0.000 0.881 169 V CB 0.730 32.474 31.823 -0.131 0.000 0.982 169 V HN 0.587 nan 8.190 nan 0.000 0.451 170 F N 3.277 123.109 119.950 -0.197 0.000 2.361 170 F HA 0.494 5.021 4.527 -0.000 0.000 0.364 170 F C 0.233 176.087 175.800 0.091 0.000 1.117 170 F CA -0.371 57.609 58.000 -0.033 0.000 1.071 170 F CB 1.318 40.301 39.000 -0.029 0.000 1.188 170 F HN 0.358 nan 8.300 nan 0.000 0.464 171 c N 4.326 123.129 118.600 0.337 0.000 2.455 171 c HA 0.369 4.938 4.570 -0.000 0.000 0.321 171 c C -0.101 174.223 174.090 0.391 0.000 1.102 171 c CA -1.276 55.291 56.329 0.396 0.000 1.413 171 c CB -0.231 42.422 42.510 0.237 0.000 1.952 171 c HN 0.686 nan 8.230 nan 0.000 0.428 172 N N 1.804 120.798 118.700 0.489 0.000 2.374 172 N HA 0.081 4.820 4.740 -0.000 0.000 0.241 172 N C 0.378 175.985 175.510 0.162 0.000 1.262 172 N CA 0.602 53.792 53.050 0.232 0.000 0.880 172 N CB 0.600 39.113 38.487 0.043 0.000 1.105 172 N HN 0.556 nan 8.380 nan 0.000 0.438 173 T N 0.718 115.334 114.554 0.104 0.000 2.901 173 T HA 0.368 4.718 4.350 -0.000 0.000 0.301 173 T C 1.351 176.092 174.700 0.068 0.000 1.012 173 T CA 0.778 62.925 62.100 0.079 0.000 1.135 173 T CB 0.544 69.446 68.868 0.057 0.000 0.936 173 T HN 0.669 nan 8.240 nan 0.000 0.539 174 G N 3.288 112.129 108.800 0.067 0.000 2.217 174 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.246 174 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.246 174 G C 0.101 175.048 174.900 0.078 0.000 0.990 174 G CA 0.020 45.154 45.100 0.057 0.000 0.627 174 G HN 0.777 nan 8.290 nan 0.000 0.522 175 D N 1.224 121.697 120.400 0.121 0.000 2.348 175 D HA 0.357 4.997 4.640 -0.000 0.000 0.259 175 D C 1.882 178.257 176.300 0.125 0.000 1.296 175 D CA -0.305 53.801 54.000 0.176 0.000 0.931 175 D CB -0.003 40.994 40.800 0.328 0.000 1.067 175 D HN 0.278 nan 8.370 nan 0.000 0.503 176 L N 3.508 124.770 121.223 0.064 0.000 2.362 176 L HA -0.138 4.201 4.340 -0.000 0.000 0.219 176 L C 2.375 179.246 176.870 0.002 0.000 1.134 176 L CA 0.475 55.331 54.840 0.026 0.000 0.807 176 L CB -0.357 41.705 42.059 0.005 0.000 0.927 176 L HN 0.431 nan 8.230 nan 0.000 0.447 177 V N -4.385 115.518 119.914 -0.018 0.000 2.913 177 V HA -0.193 3.927 4.120 -0.000 0.000 0.260 177 V C 1.993 178.091 176.094 0.006 0.000 1.098 177 V CA 1.339 63.613 62.300 -0.044 0.000 1.121 177 V CB -0.868 30.876 31.823 -0.131 0.000 0.714 177 V HN 0.481 nan 8.190 nan 0.000 0.487 178 c N 1.743 120.382 118.600 0.066 0.000 2.539 178 c HA 0.135 4.705 4.570 -0.000 0.000 0.268 178 c C 2.051 176.149 174.090 0.012 0.000 1.395 178 c CA 0.982 57.347 56.329 0.060 0.000 1.757 178 c CB -1.480 41.114 42.510 0.140 0.000 1.851 178 c HN 0.806 nan 8.230 nan 0.000 0.545 179 T N -3.085 111.474 114.554 0.007 0.000 3.293 179 T HA 0.484 4.833 4.350 -0.000 0.000 0.276 179 T C 1.122 175.809 174.700 -0.021 0.000 1.003 179 T CA 0.689 62.786 62.100 -0.004 0.000 0.916 179 T CB 0.128 69.003 68.868 0.012 0.000 1.134 179 T HN 0.635 nan 8.240 nan 0.000 0.530 180 G N 1.212 109.987 108.800 -0.041 0.000 2.175 180 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 180 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 180 G C 0.241 175.117 174.900 -0.039 0.000 0.982 180 G CA 0.185 45.257 45.100 -0.046 0.000 0.641 180 G HN 1.335 nan 8.290 nan 0.000 0.527 181 S N -1.219 114.459 115.700 -0.037 0.000 2.798 181 S HA 0.830 5.299 4.470 -0.000 0.000 0.312 181 S C 0.570 175.139 174.600 -0.051 0.000 1.122 181 S CA -0.571 57.607 58.200 -0.037 0.000 0.949 181 S CB 1.825 65.009 63.200 -0.027 0.000 1.235 181 S HN 0.482 nan 8.310 nan 0.000 0.552 182 L N 0.570 121.763 121.223 -0.051 0.000 3.014 182 L HA 0.397 4.737 4.340 -0.000 0.000 0.263 182 L C -0.722 176.105 176.870 -0.071 0.000 1.207 182 L CA -0.282 54.518 54.840 -0.067 0.000 1.017 182 L CB 0.291 42.322 42.059 -0.048 0.000 1.360 182 L HN 0.524 nan 8.230 nan 0.000 0.560 183 I N 1.276 121.812 120.570 -0.057 0.000 2.533 183 I HA 0.047 4.216 4.170 -0.000 0.000 0.284 183 I C 0.437 176.513 176.117 -0.068 0.000 1.109 183 I CA 0.052 61.325 61.300 -0.044 0.000 1.412 183 I CB 1.144 39.131 38.000 -0.022 0.000 1.396 183 I HN -0.251 nan 8.210 nan 0.000 0.543 184 V N 6.783 126.666 119.914 -0.052 0.000 2.385 184 V HA 0.562 4.681 4.120 -0.000 0.000 0.269 184 V C 0.643 176.754 176.094 0.028 0.000 1.043 184 V CA -0.463 61.816 62.300 -0.035 0.000 0.906 184 V CB 0.875 32.706 31.823 0.014 0.000 0.995 184 V HN 0.919 nan 8.190 nan 0.000 0.467 185 A N 4.069 126.923 122.820 0.056 0.000 2.350 185 A HA 0.855 5.175 4.320 -0.000 0.000 0.318 185 A C 1.271 178.913 177.584 0.098 0.000 1.132 185 A CA -0.001 52.074 52.037 0.065 0.000 0.811 185 A CB 1.390 20.421 19.000 0.052 0.000 1.313 185 A HN 1.065 nan 8.150 nan 0.000 0.454 186 A N 0.623 123.480 122.820 0.062 0.000 1.948 186 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 186 A C -0.413 177.189 177.584 0.030 0.000 1.177 186 A CA 2.364 54.429 52.037 0.047 0.000 0.636 186 A CB -1.764 17.249 19.000 0.021 0.000 0.815 186 A HN 0.589 nan 8.150 nan 0.000 0.449 187 P HA -0.165 nan 4.420 nan 0.000 0.219 187 P C 1.190 178.443 177.300 -0.079 0.000 1.146 187 P CA 1.592 64.667 63.100 -0.042 0.000 0.808 187 P CB -0.169 31.537 31.700 0.010 0.000 0.779 188 H N -0.765 118.317 119.070 0.019 0.000 2.491 188 H HA -0.014 4.542 4.556 -0.000 0.000 0.290 188 H C 1.198 176.653 175.328 0.211 0.000 1.050 188 H CA 1.037 57.207 56.048 0.203 0.000 1.309 188 H CB -0.440 29.470 29.762 0.246 0.000 1.392 188 H HN -0.083 nan 8.280 nan 0.000 0.554 189 L N 0.050 121.309 121.223 0.061 0.000 2.653 189 L HA 0.343 4.682 4.340 -0.000 0.000 0.231 189 L C 1.154 177.938 176.870 -0.144 0.000 1.153 189 L CA 0.638 55.478 54.840 0.000 0.000 0.933 189 L CB -0.805 41.285 42.059 0.052 0.000 1.175 189 L HN 0.317 nan 8.230 nan 0.000 0.473 190 A N -2.259 120.366 122.820 -0.324 0.000 2.713 190 A HA 0.231 4.551 4.320 -0.000 0.000 0.296 190 A C 0.612 177.949 177.584 -0.411 0.000 1.255 190 A CA -0.209 51.637 52.037 -0.318 0.000 0.955 190 A CB -0.254 18.584 19.000 -0.271 0.000 1.149 190 A HN 0.242 nan 8.150 nan 0.000 0.538 191 Y N -0.783 119.415 120.300 -0.171 0.000 2.466 191 Y HA 0.162 4.712 4.550 -0.001 0.000 0.272 191 Y C 2.262 177.984 175.900 -0.295 0.000 1.169 191 Y CA 0.059 58.033 58.100 -0.210 0.000 1.285 191 Y CB -0.299 37.964 38.460 -0.327 0.000 1.078 191 Y HN 0.411 nan 8.280 nan 0.000 0.523 192 G N 1.618 110.320 108.800 -0.163 0.000 2.529 192 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 192 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 192 G C -0.464 174.360 174.900 -0.127 0.000 1.177 192 G CA 0.963 45.962 45.100 -0.169 0.000 0.773 192 G HN 0.278 nan 8.290 nan 0.000 0.573 193 P HA -0.057 nan 4.420 nan 0.000 0.215 193 P C 1.295 178.558 177.300 -0.062 0.000 1.157 193 P CA 1.513 64.579 63.100 -0.056 0.000 0.874 193 P CB -0.012 31.671 31.700 -0.029 0.000 0.790 194 D N -0.740 119.622 120.400 -0.064 0.000 2.123 194 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 194 D C 1.946 178.138 176.300 -0.181 0.000 0.992 194 D CA 1.646 55.545 54.000 -0.169 0.000 0.833 194 D CB -0.841 39.809 40.800 -0.249 0.000 0.954 194 D HN 0.082 nan 8.370 nan 0.000 0.455 195 A N 0.638 123.358 122.820 -0.167 0.000 2.067 195 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 195 A C 2.098 179.610 177.584 -0.119 0.000 1.158 195 A CA 0.882 52.816 52.037 -0.172 0.000 0.661 195 A CB -0.279 18.477 19.000 -0.406 0.000 0.801 195 A HN 0.127 nan 8.150 nan 0.000 0.452 196 R N -1.253 119.182 120.500 -0.108 0.000 2.200 196 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 196 R C 1.779 178.048 176.300 -0.051 0.000 1.033 196 R CA 0.778 56.831 56.100 -0.078 0.000 1.000 196 R CB 0.024 30.282 30.300 -0.070 0.000 0.906 196 R HN 0.501 nan 8.270 nan 0.000 0.462 197 G N 0.675 109.451 108.800 -0.041 0.000 2.449 197 G HA2 0.038 3.998 3.960 -0.000 0.000 0.192 197 G HA3 0.038 3.998 3.960 -0.000 0.000 0.192 197 G C -1.596 173.320 174.900 0.026 0.000 1.776 197 G CA -0.247 44.848 45.100 -0.008 0.000 0.699 197 G HN -0.038 nan 8.290 nan 0.000 0.745 198 P HA -0.035 nan 4.420 nan 0.000 0.216 198 P C 2.009 179.452 177.300 0.238 0.000 1.153 198 P CA 2.294 65.498 63.100 0.174 0.000 0.848 198 P CB -0.098 31.779 31.700 0.296 0.000 0.787 199 A N 1.331 124.181 122.820 0.049 0.000 1.845 199 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 199 A C 0.160 177.859 177.584 0.191 0.000 1.195 199 A CA 2.422 54.542 52.037 0.138 0.000 0.616 199 A CB -2.258 16.713 19.000 -0.048 0.000 0.832 199 A HN 0.225 nan 8.150 nan 0.000 0.443 200 P HA -0.179 nan 4.420 nan 0.000 0.215 200 P C 1.078 178.409 177.300 0.052 0.000 1.153 200 P CA 1.523 64.633 63.100 0.017 0.000 0.853 200 P CB -0.228 31.441 31.700 -0.053 0.000 0.788 201 E N -1.209 119.037 120.200 0.076 0.000 2.085 201 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 201 E C 1.937 178.615 176.600 0.131 0.000 0.994 201 E CA 0.933 57.377 56.400 0.075 0.000 0.801 201 E CB -0.588 29.166 29.700 0.090 0.000 0.743 201 E HN 0.229 nan 8.360 nan 0.000 0.453 202 F N 1.328 121.322 119.950 0.074 0.000 2.113 202 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 202 F C 1.953 177.798 175.800 0.076 0.000 1.103 202 F CA 1.210 59.260 58.000 0.083 0.000 1.248 202 F CB -0.153 38.923 39.000 0.125 0.000 0.999 202 F HN -0.102 nan 8.300 nan 0.000 0.475 203 L N -0.047 121.273 121.223 0.162 0.000 2.083 203 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 203 L C 2.467 179.353 176.870 0.026 0.000 1.083 203 L CA 1.358 56.231 54.840 0.054 0.000 0.752 203 L CB -0.707 41.415 42.059 0.105 0.000 0.899 203 L HN 0.213 nan 8.230 nan 0.000 0.433 204 I N -0.279 120.319 120.570 0.046 0.000 2.252 204 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 204 I C 2.730 178.868 176.117 0.036 0.000 1.102 204 I CA 1.322 62.671 61.300 0.081 0.000 1.385 204 I CB -0.283 37.663 38.000 -0.091 0.000 1.064 204 I HN 0.347 nan 8.210 nan 0.000 0.414 205 E N 1.353 121.522 120.200 -0.052 0.000 2.077 205 E HA -0.251 4.098 4.350 -0.000 0.000 0.193 205 E C 1.998 178.518 176.600 -0.133 0.000 0.989 205 E CA 1.150 57.499 56.400 -0.084 0.000 0.800 205 E CB 0.141 29.782 29.700 -0.097 0.000 0.746 205 E HN 0.257 nan 8.360 nan 0.000 0.452 206 K N 0.513 120.762 120.400 -0.252 0.000 2.097 206 K HA -0.064 4.255 4.320 -0.000 0.000 0.205 206 K C 2.252 178.799 176.600 -0.088 0.000 1.050 206 K CA 0.795 56.941 56.287 -0.236 0.000 0.938 206 K CB -0.507 31.767 32.500 -0.376 0.000 0.718 206 K HN 0.124 nan 8.250 nan 0.000 0.442 207 V N 1.279 121.186 119.914 -0.013 0.000 2.358 207 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 207 V C 2.427 178.539 176.094 0.031 0.000 1.047 207 V CA 1.575 63.886 62.300 0.019 0.000 1.035 207 V CB -0.375 31.492 31.823 0.074 0.000 0.658 207 V HN 0.287 nan 8.190 nan 0.000 0.452 208 R N -0.004 120.538 120.500 0.069 0.000 2.115 208 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 208 R C 2.318 178.622 176.300 0.007 0.000 1.111 208 R CA 1.292 57.425 56.100 0.055 0.000 0.976 208 R CB -0.494 29.836 30.300 0.050 0.000 0.870 208 R HN 0.526 nan 8.270 nan 0.000 0.445 209 A N 0.632 123.440 122.820 -0.020 0.000 2.121 209 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 209 A C 2.151 179.718 177.584 -0.029 0.000 1.154 209 A CA 1.510 53.529 52.037 -0.031 0.000 0.679 209 A CB -0.264 18.704 19.000 -0.053 0.000 0.795 209 A HN 0.269 nan 8.150 nan 0.000 0.458 210 V N -3.876 116.021 119.914 -0.028 0.000 2.672 210 V HA 0.132 4.252 4.120 -0.000 0.000 0.242 210 V C 1.886 177.965 176.094 -0.025 0.000 1.059 210 V CA 1.051 63.334 62.300 -0.029 0.000 1.081 210 V CB -0.559 31.245 31.823 -0.032 0.000 0.752 210 V HN 0.414 nan 8.190 nan 0.000 0.472 211 R N 1.188 121.675 120.500 -0.022 0.000 2.265 211 R HA 0.503 4.843 4.340 -0.000 0.000 0.194 211 R C 1.178 177.475 176.300 -0.006 0.000 0.931 211 R CA 0.625 56.711 56.100 -0.023 0.000 1.032 211 R CB 0.378 30.654 30.300 -0.040 0.000 0.980 211 R HN 0.747 nan 8.270 nan 0.000 0.497 212 G N 0.000 108.803 108.800 0.005 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.107 45.100 0.012 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925