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 3gdo_1_B DATA FIRST_RESID 10 DATA SEQUENCE SLDTIKVGIL GYGLSGSVFH GPLLDVLDEY QISKIMTSRT EEVKRDFPDA DATA SEQUENCE EVVHELEEIT NDPAIELVIV TTPSGLHYEH TMACIQAGKH VVMEKPMTAT DATA SEQUENCE AEEGETLKRA ADEKGVLLSV YHNRRWDNDF LTIKKLISEG SLEDINTYQV DATA SEQUENCE SYNRYRPEVQ XXXXXXXXXA TGTLYDLGSH IIDQTLHLFG MPKAVTANVM DATA SEQUENCE AQRENAETVD YFHLTLDYGK LQAILYGGSI VPANGPRYQI HGKDSSFIKY DATA SEQUENCE GIDGQEDALR AGRKPEDDSW GADVPEFYGK LTTIRGSDKK TETIPSVNGS DATA SEQUENCE YLTYYRKIAE SIREGAALPV TAEEGINVIR IIEAAMESSK EKRTIMLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.586 174.600 -0.023 0.000 1.055 10 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 10 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 11 L N 2.677 123.887 121.223 -0.023 0.000 2.395 11 L HA 0.144 4.484 4.340 0.001 0.000 0.218 11 L C 0.973 177.825 176.870 -0.030 0.000 1.130 11 L CA 0.737 55.563 54.840 -0.023 0.000 0.826 11 L CB -0.082 41.965 42.059 -0.020 0.000 0.941 11 L HN 0.561 nan 8.230 nan 0.000 0.451 12 D N -1.061 119.317 120.400 -0.038 0.000 2.340 12 D HA 0.015 4.656 4.640 0.001 0.000 0.217 12 D C 0.874 177.131 176.300 -0.073 0.000 1.081 12 D CA 0.218 54.188 54.000 -0.050 0.000 0.842 12 D CB 0.023 40.793 40.800 -0.051 0.000 0.934 12 D HN 0.232 nan 8.370 nan 0.000 0.511 13 T N -0.562 113.952 114.554 -0.067 0.000 2.946 13 T HA 0.129 4.480 4.350 0.001 0.000 0.311 13 T C 0.801 175.448 174.700 -0.089 0.000 1.063 13 T CA -0.288 61.759 62.100 -0.088 0.000 1.139 13 T CB 0.830 69.669 68.868 -0.047 0.000 0.994 13 T HN -0.026 nan 8.240 nan 0.000 0.547 14 I N 3.014 123.494 120.570 -0.150 0.000 2.396 14 I HA 0.172 4.343 4.170 0.001 0.000 0.289 14 I C 0.657 176.784 176.117 0.017 0.000 1.056 14 I CA -0.761 60.487 61.300 -0.086 0.000 1.365 14 I CB 0.592 38.480 38.000 -0.188 0.000 1.407 14 I HN 0.413 nan 8.210 nan 0.000 0.509 15 K N 6.559 126.969 120.400 0.017 0.000 2.316 15 K HA 0.384 4.704 4.320 0.001 0.000 0.289 15 K C -0.588 176.026 176.600 0.022 0.000 1.070 15 K CA -0.384 55.908 56.287 0.009 0.000 0.928 15 K CB 1.204 33.696 32.500 -0.014 0.000 1.039 15 K HN 0.273 nan 8.250 nan 0.000 0.480 16 V N 1.463 121.379 119.914 0.004 0.000 2.483 16 V HA 0.569 4.689 4.120 0.001 0.000 0.295 16 V C 0.651 176.697 176.094 -0.081 0.000 1.035 16 V CA -1.048 61.239 62.300 -0.021 0.000 0.896 16 V CB 1.952 33.744 31.823 -0.051 0.000 0.986 16 V HN 0.821 nan 8.190 nan 0.000 0.447 17 G N 4.144 112.899 108.800 -0.076 0.000 2.417 17 G HA2 0.711 4.671 3.960 0.001 0.000 0.320 17 G HA3 0.711 4.671 3.960 0.001 0.000 0.320 17 G C -0.857 173.981 174.900 -0.105 0.000 1.204 17 G CA -0.523 44.516 45.100 -0.101 0.000 0.923 17 G HN 0.624 nan 8.290 nan 0.000 0.466 18 I N 2.639 123.134 120.570 -0.126 0.000 2.321 18 I HA 0.238 4.408 4.170 0.001 0.000 0.291 18 I C -0.064 176.020 176.117 -0.056 0.000 0.998 18 I CA -0.541 60.699 61.300 -0.099 0.000 1.227 18 I CB 1.704 39.646 38.000 -0.097 0.000 1.368 18 I HN 0.106 nan 8.210 nan 0.000 0.466 19 L N 6.799 128.002 121.223 -0.033 0.000 2.261 19 L HA 0.569 4.910 4.340 0.001 0.000 0.289 19 L C 0.615 177.519 176.870 0.057 0.000 1.059 19 L CA -0.257 54.590 54.840 0.011 0.000 0.816 19 L CB 0.423 42.505 42.059 0.039 0.000 1.191 19 L HN 0.938 nan 8.230 nan 0.000 0.431 20 G N 2.573 111.423 108.800 0.084 0.000 2.895 20 G HA2 -0.277 3.684 3.960 0.001 0.000 0.686 20 G HA3 -0.277 3.684 3.960 0.001 0.000 0.686 20 G C -1.211 173.800 174.900 0.184 0.000 1.108 20 G CA -0.652 44.518 45.100 0.117 0.000 0.761 20 G HN 0.598 nan 8.290 nan 0.000 0.611 21 Y N 2.656 122.965 120.300 0.014 0.000 2.629 21 Y HA 0.511 5.062 4.550 0.001 0.000 0.282 21 Y C 1.314 177.222 175.900 0.013 0.000 0.994 21 Y CA 0.414 58.524 58.100 0.016 0.000 1.126 21 Y CB 0.051 38.528 38.460 0.028 0.000 1.187 21 Y HN 0.970 nan 8.280 nan 0.000 0.600 22 G N 0.086 108.858 108.800 -0.048 0.000 2.580 22 G HA2 0.011 3.972 3.960 0.001 0.000 0.225 22 G HA3 0.011 3.972 3.960 0.001 0.000 0.225 22 G C 0.857 175.627 174.900 -0.217 0.000 1.521 22 G CA 0.150 45.189 45.100 -0.101 0.000 1.068 22 G HN 0.365 nan 8.290 nan 0.000 0.564 23 L N -0.039 121.076 121.223 -0.180 0.000 1.989 23 L HA -0.091 4.250 4.340 0.001 0.000 0.211 23 L C 3.041 179.663 176.870 -0.414 0.000 1.071 23 L CA 2.829 57.484 54.840 -0.308 0.000 0.749 23 L CB -0.782 41.152 42.059 -0.207 0.000 0.890 23 L HN 0.405 nan 8.230 nan 0.000 0.431 24 S N -0.172 115.459 115.700 -0.116 0.000 2.356 24 S HA -0.116 4.354 4.470 0.001 0.000 0.223 24 S C 1.914 176.584 174.600 0.116 0.000 1.032 24 S CA 1.131 59.421 58.200 0.149 0.000 1.005 24 S CB -1.251 62.120 63.200 0.284 0.000 0.867 24 S HN 0.693 nan 8.310 nan 0.000 0.449 25 G N 1.603 110.391 108.800 -0.019 0.000 2.433 25 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 25 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 25 G C 1.682 176.500 174.900 -0.136 0.000 1.186 25 G CA 1.351 46.445 45.100 -0.011 0.000 0.779 25 G HN 0.664 nan 8.290 nan 0.000 0.543 26 S N -0.669 114.697 115.700 -0.557 0.000 2.470 26 S HA 0.136 4.606 4.470 0.001 0.000 0.225 26 S C 1.941 176.376 174.600 -0.276 0.000 1.006 26 S CA 1.105 58.880 58.200 -0.708 0.000 0.934 26 S CB 0.349 62.908 63.200 -1.068 0.000 0.778 26 S HN 0.116 nan 8.310 nan 0.000 0.517 27 V N -0.402 119.325 119.914 -0.311 0.000 2.911 27 V HA 0.300 4.420 4.120 0.001 0.000 0.237 27 V C 1.603 177.648 176.094 -0.082 0.000 1.156 27 V CA 0.512 62.641 62.300 -0.285 0.000 1.180 27 V CB -0.494 30.985 31.823 -0.572 0.000 0.932 27 V HN 0.406 nan 8.190 nan 0.000 0.483 28 F N -0.452 119.531 119.950 0.055 0.000 2.569 28 F HA 0.218 4.746 4.527 0.001 0.000 0.295 28 F C 2.250 177.941 175.800 -0.181 0.000 1.115 28 F CA 0.603 58.604 58.000 0.001 0.000 1.450 28 F CB -0.490 38.506 39.000 -0.006 0.000 1.107 28 F HN 0.240 nan 8.300 nan 0.000 0.563 29 H N -1.604 117.539 119.070 0.123 0.000 2.373 29 H HA 0.256 4.812 4.556 0.001 0.000 0.290 29 H C 2.397 177.702 175.328 -0.039 0.000 0.989 29 H CA 0.898 56.939 56.048 -0.011 0.000 1.250 29 H CB -0.661 29.039 29.762 -0.103 0.000 1.477 29 H HN 0.185 nan 8.280 nan 0.000 0.551 30 G N 2.724 111.631 108.800 0.178 0.000 2.599 30 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 30 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 30 G C -0.784 174.307 174.900 0.318 0.000 1.193 30 G CA 1.002 46.272 45.100 0.284 0.000 0.778 30 G HN 0.334 nan 8.290 nan 0.000 0.589 31 P HA 0.012 nan 4.420 nan 0.000 0.218 31 P C 2.021 179.340 177.300 0.032 0.000 1.149 31 P CA 0.674 63.837 63.100 0.105 0.000 0.817 31 P CB -0.075 31.669 31.700 0.074 0.000 0.785 32 L N -1.740 119.496 121.223 0.021 0.000 2.044 32 L HA -0.092 4.248 4.340 0.001 0.000 0.205 32 L C 2.428 179.236 176.870 -0.104 0.000 1.075 32 L CA 1.134 55.956 54.840 -0.029 0.000 0.747 32 L CB -1.012 41.094 42.059 0.078 0.000 0.903 32 L HN -0.061 nan 8.230 nan 0.000 0.435 33 L N -0.047 121.044 121.223 -0.220 0.000 2.046 33 L HA -0.259 4.081 4.340 0.001 0.000 0.208 33 L C 2.214 179.036 176.870 -0.080 0.000 1.077 33 L CA 1.482 56.108 54.840 -0.357 0.000 0.747 33 L CB -0.588 41.156 42.059 -0.524 0.000 0.896 33 L HN 0.305 nan 8.230 nan 0.000 0.432 34 D N -0.026 120.412 120.400 0.064 0.000 2.190 34 D HA -0.183 4.457 4.640 0.001 0.000 0.200 34 D C 1.893 178.233 176.300 0.067 0.000 0.992 34 D CA 1.493 55.592 54.000 0.165 0.000 0.854 34 D CB 0.168 41.116 40.800 0.246 0.000 0.936 34 D HN 0.243 nan 8.370 nan 0.000 0.462 35 V N -1.552 118.368 119.914 0.009 0.000 3.649 35 V HA 0.259 4.379 4.120 0.001 0.000 0.275 35 V C 0.574 176.678 176.094 0.016 0.000 1.281 35 V CA -0.084 62.209 62.300 -0.011 0.000 1.143 35 V CB -0.542 31.237 31.823 -0.074 0.000 0.892 35 V HN 0.034 nan 8.190 nan 0.000 0.441 36 L N 2.387 123.644 121.223 0.057 0.000 2.262 36 L HA 0.414 4.754 4.340 0.001 0.000 0.288 36 L C 0.805 177.747 176.870 0.121 0.000 1.035 36 L CA -0.462 54.446 54.840 0.114 0.000 0.820 36 L CB 1.353 43.551 42.059 0.232 0.000 1.204 36 L HN 0.263 nan 8.230 nan 0.000 0.424 37 D N 0.162 120.598 120.400 0.059 0.000 2.350 37 D HA -0.180 4.460 4.640 0.001 0.000 0.216 37 D C 1.171 177.464 176.300 -0.011 0.000 0.968 37 D CA 0.535 54.553 54.000 0.030 0.000 0.894 37 D CB 0.118 40.925 40.800 0.012 0.000 0.909 37 D HN 0.476 nan 8.370 nan 0.000 0.520 38 E N -0.814 119.356 120.200 -0.049 0.000 2.396 38 E HA -0.089 4.262 4.350 0.001 0.000 0.200 38 E C -0.408 175.943 176.600 -0.416 0.000 1.023 38 E CA 0.741 56.995 56.400 -0.243 0.000 0.857 38 E CB -0.148 29.337 29.700 -0.359 0.000 0.775 38 E HN 0.480 nan 8.360 nan 0.000 0.525 39 Y N -0.725 119.555 120.300 -0.033 0.000 2.485 39 Y HA 0.479 5.029 4.550 0.000 0.000 0.345 39 Y C -0.220 175.648 175.900 -0.053 0.000 0.998 39 Y CA -1.252 56.816 58.100 -0.053 0.000 1.059 39 Y CB 1.794 40.198 38.460 -0.093 0.000 1.234 39 Y HN -0.299 nan 8.280 nan 0.000 0.461 40 Q N 2.245 122.109 119.800 0.107 0.000 2.309 40 Q HA 0.498 4.838 4.340 0.001 0.000 0.270 40 Q C -1.776 174.212 176.000 -0.019 0.000 1.023 40 Q CA -0.572 55.250 55.803 0.032 0.000 0.758 40 Q CB 1.125 29.865 28.738 0.004 0.000 1.247 40 Q HN 0.633 nan 8.270 nan 0.000 0.455 41 I N 2.869 123.382 120.570 -0.096 0.000 2.421 41 I HA 0.137 4.307 4.170 0.001 0.000 0.291 41 I C 0.801 176.812 176.117 -0.178 0.000 1.089 41 I CA 0.602 61.765 61.300 -0.228 0.000 1.354 41 I CB 1.022 38.700 38.000 -0.537 0.000 1.413 41 I HN 0.682 nan 8.210 nan 0.000 0.513 42 S N 4.527 120.142 115.700 -0.141 0.000 2.452 42 S HA 0.250 4.720 4.470 0.001 0.000 0.225 42 S C 0.552 175.075 174.600 -0.129 0.000 1.057 42 S CA 0.439 58.575 58.200 -0.108 0.000 0.949 42 S CB 0.264 63.418 63.200 -0.076 0.000 0.836 42 S HN 0.505 nan 8.310 nan 0.000 0.518 43 K N 0.534 120.846 120.400 -0.148 0.000 2.426 43 K HA 0.634 4.955 4.320 0.001 0.000 0.251 43 K C -1.536 174.955 176.600 -0.183 0.000 0.941 43 K CA -0.387 55.807 56.287 -0.154 0.000 0.808 43 K CB 2.331 34.755 32.500 -0.126 0.000 1.265 43 K HN 0.055 nan 8.250 nan 0.000 0.432 44 I N 2.208 122.662 120.570 -0.193 0.000 2.512 44 I HA 0.292 4.462 4.170 0.001 0.000 0.287 44 I C -0.665 175.362 176.117 -0.151 0.000 1.069 44 I CA -0.642 60.546 61.300 -0.187 0.000 1.056 44 I CB 2.064 39.893 38.000 -0.285 0.000 1.229 44 I HN 0.485 nan 8.210 nan 0.000 0.429 45 M N 6.325 125.868 119.600 -0.095 0.000 2.135 45 M HA 0.378 4.859 4.480 0.001 0.000 0.345 45 M C -0.648 175.660 176.300 0.015 0.000 1.340 45 M CA 0.701 55.963 55.300 -0.062 0.000 1.162 45 M CB 0.360 32.928 32.600 -0.054 0.000 1.570 45 M HN 0.780 nan 8.290 nan 0.000 0.454 46 T N 1.298 115.878 114.554 0.044 0.000 2.831 46 T HA 0.212 4.562 4.350 0.001 0.000 0.333 46 T C 0.313 175.142 174.700 0.215 0.000 1.684 46 T CA -0.207 61.966 62.100 0.121 0.000 1.049 46 T CB 1.058 69.996 68.868 0.117 0.000 1.518 46 T HN 0.668 nan 8.240 nan 0.000 0.491 47 S N 1.689 117.496 115.700 0.179 0.000 2.575 47 S HA 0.212 4.682 4.470 0.001 0.000 0.215 47 S C 0.742 175.411 174.600 0.115 0.000 0.966 47 S CA -0.326 57.959 58.200 0.142 0.000 0.911 47 S CB -0.219 63.005 63.200 0.039 0.000 0.780 47 S HN 0.616 nan 8.310 nan 0.000 0.514 48 R N 2.091 122.667 120.500 0.126 0.000 4.496 48 R HA 0.262 4.602 4.340 0.001 0.000 0.211 48 R C 0.625 176.976 176.300 0.085 0.000 1.738 48 R CA 0.079 56.251 56.100 0.120 0.000 1.528 48 R CB -0.535 29.881 30.300 0.192 0.000 1.414 48 R HN 0.303 nan 8.270 nan 0.000 0.812 49 T N 0.534 115.137 114.554 0.082 0.000 2.684 49 T HA -0.164 4.186 4.350 0.001 0.000 0.267 49 T C 1.578 176.297 174.700 0.032 0.000 1.036 49 T CA 1.080 63.215 62.100 0.057 0.000 1.148 49 T CB 0.059 68.979 68.868 0.086 0.000 0.863 49 T HN 0.370 nan 8.240 nan 0.000 0.436 50 E N 1.099 121.323 120.200 0.042 0.000 2.106 50 E HA -0.100 4.250 4.350 0.001 0.000 0.192 50 E C 2.304 178.930 176.600 0.044 0.000 0.984 50 E CA 0.928 57.349 56.400 0.035 0.000 0.806 50 E CB -0.176 29.544 29.700 0.033 0.000 0.750 50 E HN 0.640 nan 8.360 nan 0.000 0.458 51 E N 0.226 120.471 120.200 0.075 0.000 2.051 51 E HA -0.123 4.227 4.350 0.001 0.000 0.192 51 E C 2.227 178.891 176.600 0.106 0.000 0.991 51 E CA 1.129 57.606 56.400 0.127 0.000 0.799 51 E CB 0.027 29.875 29.700 0.246 0.000 0.748 51 E HN 0.040 nan 8.360 nan 0.000 0.449 52 V N 1.775 121.692 119.914 0.005 0.000 2.407 52 V HA -0.262 3.858 4.120 0.001 0.000 0.248 52 V C 2.391 178.485 176.094 0.001 0.000 1.055 52 V CA 1.817 64.062 62.300 -0.092 0.000 1.049 52 V CB -0.454 31.221 31.823 -0.246 0.000 0.662 52 V HN 0.217 nan 8.190 nan 0.000 0.455 53 K N 0.156 120.556 120.400 -0.001 0.000 2.097 53 K HA -0.184 4.136 4.320 0.001 0.000 0.206 53 K C 2.350 178.951 176.600 0.001 0.000 1.049 53 K CA 1.491 57.781 56.287 0.005 0.000 0.933 53 K CB -0.078 32.425 32.500 0.005 0.000 0.717 53 K HN 0.378 nan 8.250 nan 0.000 0.442 54 R N 0.033 120.533 120.500 -0.000 0.000 2.119 54 R HA -0.043 4.297 4.340 0.001 0.000 0.222 54 R C 1.604 177.864 176.300 -0.066 0.000 1.088 54 R CA 1.237 57.325 56.100 -0.019 0.000 0.984 54 R CB -0.010 30.288 30.300 -0.003 0.000 0.884 54 R HN 0.269 nan 8.270 nan 0.000 0.447 55 D N -0.312 120.040 120.400 -0.079 0.000 2.149 55 D HA -0.015 4.625 4.640 0.001 0.000 0.206 55 D C -0.069 175.884 176.300 -0.579 0.000 0.967 55 D CA 1.132 54.960 54.000 -0.285 0.000 0.848 55 D CB 0.240 40.951 40.800 -0.148 0.000 0.998 55 D HN 0.020 nan 8.370 nan 0.000 0.474 56 F N 0.018 119.953 119.950 -0.026 0.000 2.564 56 F HA 0.307 4.834 4.527 0.000 0.000 0.361 56 F C -1.793 173.977 175.800 -0.051 0.000 1.161 56 F CA -2.004 55.970 58.000 -0.043 0.000 1.198 56 F CB 1.960 40.916 39.000 -0.074 0.000 1.424 56 F HN -0.198 nan 8.300 nan 0.000 0.517 57 P HA -0.165 nan 4.420 nan 0.000 0.218 57 P C 0.815 178.140 177.300 0.041 0.000 1.146 57 P CA 1.502 64.623 63.100 0.036 0.000 0.813 57 P CB 0.334 32.042 31.700 0.013 0.000 0.778 58 D N -1.702 118.737 120.400 0.064 0.000 2.360 58 D HA 0.146 4.787 4.640 0.001 0.000 0.210 58 D C 0.902 177.208 176.300 0.011 0.000 1.047 58 D CA 0.120 54.140 54.000 0.033 0.000 0.854 58 D CB -0.122 40.699 40.800 0.035 0.000 0.936 58 D HN 0.075 nan 8.370 nan 0.000 0.514 59 A N 0.944 123.775 122.820 0.019 0.000 2.386 59 A HA 0.219 4.539 4.320 0.001 0.000 0.248 59 A C 0.344 177.887 177.584 -0.069 0.000 1.082 59 A CA -0.231 51.772 52.037 -0.057 0.000 0.789 59 A CB 0.521 19.454 19.000 -0.113 0.000 1.025 59 A HN 0.059 nan 8.150 nan 0.000 0.490 60 E N 1.556 121.697 120.200 -0.098 0.000 2.151 60 E HA 0.487 4.837 4.350 0.001 0.000 0.275 60 E C -1.156 175.358 176.600 -0.144 0.000 0.936 60 E CA -0.647 55.692 56.400 -0.101 0.000 0.777 60 E CB 1.178 30.824 29.700 -0.090 0.000 1.108 60 E HN 0.396 nan 8.360 nan 0.000 0.401 61 V N 4.907 124.730 119.914 -0.152 0.000 2.614 61 V HA 0.252 4.372 4.120 0.001 0.000 0.291 61 V C 0.370 176.265 176.094 -0.333 0.000 1.049 61 V CA -0.254 61.915 62.300 -0.220 0.000 1.038 61 V CB 0.884 32.605 31.823 -0.170 0.000 0.980 61 V HN 0.579 nan 8.190 nan 0.000 0.481 62 V N 2.120 121.788 119.914 -0.410 0.000 3.040 62 V HA 0.625 4.745 4.120 0.001 0.000 0.312 62 V C 0.008 175.751 176.094 -0.585 0.000 1.115 62 V CA -0.526 61.494 62.300 -0.466 0.000 0.998 62 V CB 2.299 33.986 31.823 -0.227 0.000 1.042 62 V HN 0.802 nan 8.190 nan 0.000 0.433 63 H N -0.132 118.919 119.070 -0.030 0.000 3.170 63 H HA 0.464 5.021 4.556 0.001 0.000 0.264 63 H C -0.271 175.044 175.328 -0.022 0.000 1.113 63 H CA -0.016 56.021 56.048 -0.019 0.000 1.194 63 H CB 1.290 31.047 29.762 -0.010 0.000 1.553 63 H HN 0.723 nan 8.280 nan 0.000 0.538 64 E N 1.111 121.320 120.200 0.015 0.000 2.195 64 E HA 0.147 4.498 4.350 0.001 0.000 0.271 64 E C 0.748 177.309 176.600 -0.065 0.000 0.923 64 E CA -0.506 55.889 56.400 -0.009 0.000 0.790 64 E CB 2.101 31.797 29.700 -0.007 0.000 1.155 64 E HN -0.055 nan 8.360 nan 0.000 0.402 65 L N 3.176 124.342 121.223 -0.095 0.000 2.042 65 L HA -0.152 4.188 4.340 0.001 0.000 0.210 65 L C 1.209 178.007 176.870 -0.120 0.000 1.076 65 L CA 1.993 56.734 54.840 -0.166 0.000 0.749 65 L CB -0.359 41.543 42.059 -0.263 0.000 0.893 65 L HN 0.619 nan 8.230 nan 0.000 0.432 66 E N 0.101 120.251 120.200 -0.083 0.000 2.160 66 E HA -0.225 4.126 4.350 0.001 0.000 0.195 66 E C 2.034 178.595 176.600 -0.066 0.000 0.991 66 E CA 1.444 57.805 56.400 -0.065 0.000 0.810 66 E CB -0.262 29.411 29.700 -0.045 0.000 0.742 66 E HN 0.616 nan 8.360 nan 0.000 0.466 67 E N -0.307 119.851 120.200 -0.070 0.000 2.401 67 E HA -0.139 4.211 4.350 0.001 0.000 0.199 67 E C 1.378 177.928 176.600 -0.083 0.000 1.023 67 E CA 0.519 56.875 56.400 -0.074 0.000 0.859 67 E CB 0.093 29.742 29.700 -0.085 0.000 0.780 67 E HN 0.325 nan 8.360 nan 0.000 0.523 68 I N 0.016 120.532 120.570 -0.090 0.000 3.194 68 I HA -0.104 4.066 4.170 0.001 0.000 0.271 68 I C 2.631 178.700 176.117 -0.080 0.000 1.150 68 I CA 1.141 62.387 61.300 -0.089 0.000 1.440 68 I CB -0.971 36.968 38.000 -0.102 0.000 1.276 68 I HN 0.122 nan 8.210 nan 0.000 0.457 69 T N -0.822 113.681 114.554 -0.084 0.000 2.867 69 T HA -0.045 4.305 4.350 0.001 0.000 0.268 69 T C 1.400 176.062 174.700 -0.063 0.000 1.057 69 T CA 1.163 63.218 62.100 -0.076 0.000 1.136 69 T CB -0.303 68.518 68.868 -0.078 0.000 0.874 69 T HN 0.112 nan 8.240 nan 0.000 0.466 70 N N 1.426 120.091 118.700 -0.058 0.000 2.353 70 N HA 0.096 4.837 4.740 0.001 0.000 0.185 70 N C -0.039 175.442 175.510 -0.048 0.000 1.098 70 N CA 0.206 53.226 53.050 -0.049 0.000 0.872 70 N CB -0.147 38.314 38.487 -0.042 0.000 0.970 70 N HN 0.506 nan 8.380 nan 0.000 0.467 71 D N 2.026 122.394 120.400 -0.054 0.000 2.352 71 D HA 0.088 4.728 4.640 0.001 0.000 0.245 71 D C -1.506 174.764 176.300 -0.050 0.000 1.224 71 D CA -1.996 51.973 54.000 -0.051 0.000 0.879 71 D CB 1.366 42.132 40.800 -0.056 0.000 1.057 71 D HN 0.068 nan 8.370 nan 0.000 0.491 72 P HA -0.080 nan 4.420 nan 0.000 0.225 72 P C 0.866 178.140 177.300 -0.043 0.000 1.148 72 P CA 0.548 63.622 63.100 -0.044 0.000 0.779 72 P CB 0.228 31.905 31.700 -0.037 0.000 0.780 73 A N -0.251 122.545 122.820 -0.040 0.000 2.067 73 A HA 0.013 4.334 4.320 0.001 0.000 0.217 73 A C 1.287 178.849 177.584 -0.037 0.000 1.156 73 A CA 0.416 52.431 52.037 -0.036 0.000 0.683 73 A CB -0.740 18.239 19.000 -0.034 0.000 0.808 73 A HN 0.036 nan 8.150 nan 0.000 0.455 74 I N 1.292 121.835 120.570 -0.044 0.000 2.517 74 I HA 0.054 4.224 4.170 0.001 0.000 0.285 74 I C 0.752 176.844 176.117 -0.042 0.000 1.106 74 I CA 0.456 61.730 61.300 -0.042 0.000 1.402 74 I CB 0.267 38.235 38.000 -0.053 0.000 1.399 74 I HN 0.447 nan 8.210 nan 0.000 0.535 75 E N 4.828 125.019 120.200 -0.015 0.000 2.244 75 E HA 0.105 4.455 4.350 0.001 0.000 0.196 75 E C -0.256 176.370 176.600 0.043 0.000 0.939 75 E CA 0.097 56.494 56.400 -0.005 0.000 0.884 75 E CB 0.563 30.292 29.700 0.049 0.000 0.850 75 E HN 0.336 nan 8.360 nan 0.000 0.481 76 L N 1.399 122.673 121.223 0.085 0.000 2.381 76 L HA 0.370 4.710 4.340 0.001 0.000 0.274 76 L C -1.265 175.638 176.870 0.055 0.000 0.988 76 L CA -0.907 54.011 54.840 0.129 0.000 0.824 76 L CB 2.026 44.209 42.059 0.206 0.000 1.263 76 L HN -0.268 nan 8.230 nan 0.000 0.410 77 V N 5.973 125.913 119.914 0.043 0.000 2.398 77 V HA 0.476 4.596 4.120 0.001 0.000 0.286 77 V C -0.033 176.066 176.094 0.009 0.000 1.026 77 V CA -0.633 61.666 62.300 -0.000 0.000 0.868 77 V CB 1.607 33.419 31.823 -0.018 0.000 0.982 77 V HN 0.501 nan 8.190 nan 0.000 0.443 78 I N 5.417 125.964 120.570 -0.039 0.000 2.304 78 I HA 0.293 4.464 4.170 0.001 0.000 0.291 78 I C 0.008 176.073 176.117 -0.087 0.000 1.018 78 I CA -0.397 60.850 61.300 -0.087 0.000 1.260 78 I CB 1.284 39.167 38.000 -0.195 0.000 1.390 78 I HN 0.233 nan 8.210 nan 0.000 0.475 79 V N 6.540 126.425 119.914 -0.049 0.000 2.334 79 V HA 0.196 4.316 4.120 0.001 0.000 0.267 79 V C 1.206 177.293 176.094 -0.011 0.000 1.040 79 V CA -0.166 62.143 62.300 0.015 0.000 0.866 79 V CB 0.849 32.721 31.823 0.082 0.000 1.019 79 V HN 0.915 nan 8.190 nan 0.000 0.468 80 T N -0.295 114.253 114.554 -0.010 0.000 3.132 80 T HA 0.097 4.447 4.350 0.001 0.000 0.274 80 T C 0.715 175.440 174.700 0.042 0.000 1.011 80 T CA 0.194 62.292 62.100 -0.003 0.000 0.899 80 T CB -0.155 68.693 68.868 -0.033 0.000 1.089 80 T HN 0.674 nan 8.240 nan 0.000 0.543 81 T N 1.534 116.138 114.554 0.085 0.000 2.856 81 T HA 0.411 4.761 4.350 0.001 0.000 0.306 81 T C -2.606 172.099 174.700 0.009 0.000 1.062 81 T CA -1.184 60.958 62.100 0.071 0.000 1.083 81 T CB -0.134 68.796 68.868 0.103 0.000 0.984 81 T HN 0.047 nan 8.240 nan 0.000 0.542 82 P HA 0.201 nan 4.420 nan 0.000 0.269 82 P C 1.004 178.234 177.300 -0.116 0.000 1.215 82 P CA -0.235 62.829 63.100 -0.059 0.000 0.780 82 P CB 0.289 31.965 31.700 -0.040 0.000 0.898 83 S N 1.752 117.328 115.700 -0.207 0.000 2.414 83 S HA -0.250 4.220 4.470 0.001 0.000 0.241 83 S C 1.996 176.526 174.600 -0.117 0.000 1.079 83 S CA 2.206 60.197 58.200 -0.348 0.000 1.087 83 S CB -1.123 61.912 63.200 -0.275 0.000 0.927 83 S HN 0.775 nan 8.310 nan 0.000 0.456 84 G N 0.597 109.372 108.800 -0.042 0.000 2.524 84 G HA2 -0.146 3.814 3.960 0.001 0.000 0.215 84 G HA3 -0.146 3.814 3.960 0.001 0.000 0.215 84 G C 1.131 176.079 174.900 0.080 0.000 1.239 84 G CA 0.771 45.882 45.100 0.018 0.000 0.798 84 G HN 0.456 nan 8.290 nan 0.000 0.557 85 L N 1.692 122.910 121.223 -0.009 0.000 2.622 85 L HA 0.066 4.407 4.340 0.001 0.000 0.233 85 L C 2.352 179.100 176.870 -0.202 0.000 1.156 85 L CA 1.066 55.828 54.840 -0.129 0.000 0.866 85 L CB -0.480 41.428 42.059 -0.253 0.000 0.980 85 L HN 0.613 nan 8.230 nan 0.000 0.448 86 H N -3.090 115.886 119.070 -0.156 0.000 2.512 86 H HA -0.152 4.405 4.556 0.000 0.000 0.279 86 H C 1.969 177.311 175.328 0.023 0.000 0.999 86 H CA 1.081 57.071 56.048 -0.097 0.000 1.283 86 H CB -0.743 28.998 29.762 -0.035 0.000 1.421 86 H HN 0.458 nan 8.280 nan 0.000 0.554 87 Y N 1.879 121.792 120.300 -0.644 0.000 2.163 87 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 87 Y C 2.612 178.400 175.900 -0.187 0.000 1.136 87 Y CA 1.960 59.768 58.100 -0.487 0.000 1.147 87 Y CB -0.024 38.270 38.460 -0.276 0.000 0.987 87 Y HN 0.223 nan 8.280 nan 0.000 0.509 88 E N -0.662 119.580 120.200 0.069 0.000 2.049 88 E HA -0.298 4.053 4.350 0.001 0.000 0.198 88 E C 2.096 178.736 176.600 0.068 0.000 1.007 88 E CA 1.857 58.303 56.400 0.078 0.000 0.809 88 E CB -0.351 29.420 29.700 0.118 0.000 0.749 88 E HN 0.700 nan 8.360 nan 0.000 0.450 89 H N -0.997 118.035 119.070 -0.063 0.000 2.319 89 H HA -0.095 4.462 4.556 0.001 0.000 0.299 89 H C 2.302 177.565 175.328 -0.108 0.000 1.092 89 H CA 1.363 57.375 56.048 -0.060 0.000 1.302 89 H CB 0.042 29.795 29.762 -0.015 0.000 1.373 89 H HN 0.179 nan 8.280 nan 0.000 0.497 90 T N 1.004 115.534 114.554 -0.040 0.000 2.684 90 T HA -0.208 4.142 4.350 0.001 0.000 0.267 90 T C 2.043 176.643 174.700 -0.167 0.000 1.036 90 T CA 1.440 63.467 62.100 -0.122 0.000 1.148 90 T CB -0.270 68.476 68.868 -0.202 0.000 0.863 90 T HN 0.138 nan 8.240 nan 0.000 0.436 91 M N 1.947 121.384 119.600 -0.271 0.000 2.080 91 M HA 0.061 4.542 4.480 0.001 0.000 0.260 91 M C 2.415 178.644 176.300 -0.119 0.000 1.068 91 M CA 1.536 56.693 55.300 -0.238 0.000 1.109 91 M CB -1.056 31.360 32.600 -0.307 0.000 1.342 91 M HN 0.229 nan 8.290 nan 0.000 0.405 92 A N -0.970 121.801 122.820 -0.081 0.000 1.917 92 A HA -0.225 4.095 4.320 0.001 0.000 0.219 92 A C 2.382 179.927 177.584 -0.065 0.000 1.182 92 A CA 2.092 54.096 52.037 -0.056 0.000 0.633 92 A CB -1.590 17.385 19.000 -0.041 0.000 0.819 92 A HN 0.697 nan 8.150 nan 0.000 0.448 93 C N -0.987 118.272 119.300 -0.068 0.000 2.446 93 C HA 0.002 4.463 4.460 0.001 0.000 0.277 93 C C 2.560 177.514 174.990 -0.060 0.000 1.275 93 C CA 0.765 59.745 59.018 -0.063 0.000 1.727 93 C CB -1.310 26.399 27.740 -0.050 0.000 2.010 93 C HN 0.635 nan 8.230 nan 0.000 0.486 94 I N 0.710 121.243 120.570 -0.062 0.000 2.142 94 I HA -0.257 3.914 4.170 0.001 0.000 0.240 94 I C 2.653 178.739 176.117 -0.052 0.000 1.078 94 I CA 1.408 62.676 61.300 -0.053 0.000 1.343 94 I CB -0.600 37.364 38.000 -0.059 0.000 1.046 94 I HN 0.352 nan 8.210 nan 0.000 0.405 95 Q N 0.559 120.326 119.800 -0.054 0.000 2.197 95 Q HA -0.168 4.173 4.340 0.001 0.000 0.207 95 Q C 2.146 178.119 176.000 -0.045 0.000 0.984 95 Q CA 1.772 57.549 55.803 -0.043 0.000 0.869 95 Q CB -0.509 28.206 28.738 -0.039 0.000 0.906 95 Q HN 0.596 nan 8.270 nan 0.000 0.426 96 A N -0.414 122.374 122.820 -0.054 0.000 2.251 96 A HA 0.386 4.706 4.320 0.001 0.000 0.209 96 A C 1.325 178.868 177.584 -0.069 0.000 1.187 96 A CA 0.761 52.764 52.037 -0.057 0.000 0.823 96 A CB -0.168 18.795 19.000 -0.061 0.000 0.846 96 A HN 0.398 nan 8.150 nan 0.000 0.486 97 G N -0.228 108.527 108.800 -0.074 0.000 2.137 97 G HA2 -0.212 3.748 3.960 0.001 0.000 0.237 97 G HA3 -0.212 3.748 3.960 0.001 0.000 0.237 97 G C -0.106 174.698 174.900 -0.160 0.000 1.002 97 G CA 0.272 45.312 45.100 -0.099 0.000 0.702 97 G HN 0.396 nan 8.290 nan 0.000 0.515 98 K N 0.897 121.216 120.400 -0.136 0.000 2.143 98 K HA 0.428 4.748 4.320 0.001 0.000 0.272 98 K C 0.419 176.944 176.600 -0.126 0.000 1.001 98 K CA -0.834 55.357 56.287 -0.161 0.000 0.915 98 K CB 0.722 33.172 32.500 -0.084 0.000 1.047 98 K HN 0.371 nan 8.250 nan 0.000 0.458 99 H N 0.591 119.665 119.070 0.007 0.000 2.790 99 H HA 0.169 4.725 4.556 0.001 0.000 0.358 99 H C -0.135 175.211 175.328 0.029 0.000 1.103 99 H CA -0.083 55.978 56.048 0.023 0.000 1.426 99 H CB 0.579 30.364 29.762 0.038 0.000 1.424 99 H HN 0.076 nan 8.280 nan 0.000 0.599 100 V N 3.544 123.560 119.914 0.170 0.000 2.623 100 V HA 0.138 4.258 4.120 0.001 0.000 0.304 100 V C -0.264 175.906 176.094 0.127 0.000 1.054 100 V CA -0.814 61.550 62.300 0.107 0.000 0.882 100 V CB 2.419 34.276 31.823 0.056 0.000 1.002 100 V HN 0.449 nan 8.190 nan 0.000 0.424 101 V N 6.100 126.094 119.914 0.132 0.000 2.370 101 V HA 0.509 4.629 4.120 0.001 0.000 0.279 101 V C 0.087 176.238 176.094 0.096 0.000 1.029 101 V CA -0.256 62.142 62.300 0.164 0.000 0.870 101 V CB 1.449 33.414 31.823 0.237 0.000 0.984 101 V HN 0.822 nan 8.190 nan 0.000 0.451 102 M N 3.319 122.988 119.600 0.115 0.000 2.472 102 M HA 0.512 4.992 4.480 0.001 0.000 0.331 102 M C 0.083 176.441 176.300 0.096 0.000 1.170 102 M CA -0.556 54.806 55.300 0.103 0.000 1.009 102 M CB 1.678 34.353 32.600 0.125 0.000 1.672 102 M HN 0.539 nan 8.290 nan 0.000 0.453 103 E N 1.526 121.774 120.200 0.081 0.000 2.408 103 E HA 0.105 4.455 4.350 0.001 0.000 0.259 103 E C -0.675 175.913 176.600 -0.020 0.000 1.110 103 E CA -0.390 56.053 56.400 0.072 0.000 0.929 103 E CB 0.582 30.316 29.700 0.056 0.000 0.971 103 E HN 0.355 nan 8.360 nan 0.000 0.438 104 K N 1.453 121.766 120.400 -0.145 0.000 2.168 104 K HA 0.260 4.581 4.320 0.001 0.000 0.258 104 K C -2.471 174.043 176.600 -0.143 0.000 1.010 104 K CA -1.794 54.325 56.287 -0.279 0.000 0.929 104 K CB -0.418 31.692 32.500 -0.649 0.000 0.998 104 K HN 0.125 nan 8.250 nan 0.000 0.479 105 P HA -0.013 nan 4.420 nan 0.000 0.275 105 P C 0.447 177.776 177.300 0.049 0.000 1.227 105 P CA -0.417 62.689 63.100 0.010 0.000 0.781 105 P CB 1.080 32.882 31.700 0.169 0.000 0.906 106 M N 2.417 122.080 119.600 0.105 0.000 2.163 106 M HA -0.148 4.332 4.480 0.001 0.000 0.258 106 M C 0.417 176.879 176.300 0.269 0.000 1.071 106 M CA 2.582 57.982 55.300 0.166 0.000 1.093 106 M CB -0.277 32.422 32.600 0.166 0.000 1.285 106 M HN 0.601 nan 8.290 nan 0.000 0.420 107 T N -4.664 110.026 114.554 0.226 0.000 2.754 107 T HA 0.686 5.037 4.350 0.001 0.000 0.296 107 T C 0.372 175.156 174.700 0.140 0.000 1.205 107 T CA -0.478 61.763 62.100 0.235 0.000 1.009 107 T CB 1.233 70.233 68.868 0.219 0.000 1.368 107 T HN 0.181 nan 8.240 nan 0.000 0.509 108 A N 0.723 123.574 122.820 0.052 0.000 1.968 108 A HA 0.336 4.656 4.320 0.001 0.000 0.217 108 A C 1.385 179.063 177.584 0.157 0.000 1.169 108 A CA 1.472 53.512 52.037 0.005 0.000 0.638 108 A CB -1.039 17.894 19.000 -0.113 0.000 0.812 108 A HN 1.321 nan 8.150 nan 0.000 0.446 109 T N -5.498 109.116 114.554 0.100 0.000 2.907 109 T HA 0.669 5.020 4.350 0.001 0.000 0.292 109 T C 0.826 175.577 174.700 0.086 0.000 1.043 109 T CA -0.128 62.023 62.100 0.086 0.000 1.003 109 T CB 1.745 70.636 68.868 0.037 0.000 1.084 109 T HN 0.466 nan 8.240 nan 0.000 0.483 110 A N 0.620 123.482 122.820 0.071 0.000 1.933 110 A HA -0.014 4.307 4.320 0.001 0.000 0.218 110 A C 2.150 179.772 177.584 0.063 0.000 1.175 110 A CA 1.765 53.842 52.037 0.066 0.000 0.628 110 A CB -1.038 17.990 19.000 0.047 0.000 0.814 110 A HN 1.011 nan 8.150 nan 0.000 0.444 111 E N -0.186 120.043 120.200 0.049 0.000 2.085 111 E HA -0.227 4.123 4.350 0.001 0.000 0.194 111 E C 1.940 178.577 176.600 0.062 0.000 0.994 111 E CA 1.514 57.940 56.400 0.043 0.000 0.801 111 E CB -0.092 29.621 29.700 0.022 0.000 0.743 111 E HN 0.769 nan 8.360 nan 0.000 0.453 112 E N -0.672 119.562 120.200 0.057 0.000 2.077 112 E HA -0.145 4.206 4.350 0.001 0.000 0.193 112 E C 2.111 178.847 176.600 0.225 0.000 0.989 112 E CA 0.868 57.335 56.400 0.112 0.000 0.800 112 E CB -0.235 29.465 29.700 0.000 0.000 0.746 112 E HN 0.366 nan 8.360 nan 0.000 0.452 113 G N 1.527 110.421 108.800 0.157 0.000 2.440 113 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 113 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 113 G C 1.427 176.391 174.900 0.106 0.000 1.154 113 G CA 0.558 45.740 45.100 0.137 0.000 0.767 113 G HN 0.106 nan 8.290 nan 0.000 0.552 114 E N 0.398 120.652 120.200 0.091 0.000 2.077 114 E HA -0.101 4.249 4.350 0.001 0.000 0.193 114 E C 2.794 179.437 176.600 0.071 0.000 0.989 114 E CA 1.430 57.872 56.400 0.070 0.000 0.800 114 E CB -0.677 29.057 29.700 0.056 0.000 0.746 114 E HN 0.343 nan 8.360 nan 0.000 0.452 115 T N 2.230 116.841 114.554 0.096 0.000 2.720 115 T HA -0.140 4.210 4.350 0.001 0.000 0.268 115 T C 2.144 176.884 174.700 0.068 0.000 1.037 115 T CA 1.023 63.185 62.100 0.102 0.000 1.144 115 T CB -0.254 68.716 68.868 0.169 0.000 0.864 115 T HN 0.101 nan 8.240 nan 0.000 0.444 116 L N 0.458 121.717 121.223 0.060 0.000 2.056 116 L HA -0.035 4.306 4.340 0.001 0.000 0.207 116 L C 2.717 179.589 176.870 0.003 0.000 1.078 116 L CA 1.246 56.071 54.840 -0.025 0.000 0.749 116 L CB -0.496 41.523 42.059 -0.067 0.000 0.901 116 L HN 0.185 nan 8.230 nan 0.000 0.433 117 K N 0.390 120.810 120.400 0.033 0.000 2.057 117 K HA -0.180 4.140 4.320 0.001 0.000 0.207 117 K C 2.346 178.964 176.600 0.030 0.000 1.049 117 K CA 1.337 57.646 56.287 0.037 0.000 0.931 117 K CB 0.065 32.593 32.500 0.048 0.000 0.714 117 K HN 0.181 nan 8.250 nan 0.000 0.440 118 R N -0.319 120.199 120.500 0.030 0.000 2.073 118 R HA -0.037 4.303 4.340 0.001 0.000 0.229 118 R C 2.336 178.646 176.300 0.018 0.000 1.120 118 R CA 1.061 57.176 56.100 0.026 0.000 0.967 118 R CB -0.212 30.106 30.300 0.029 0.000 0.862 118 R HN 0.216 nan 8.270 nan 0.000 0.436 119 A N 1.094 123.920 122.820 0.010 0.000 1.908 119 A HA -0.154 4.166 4.320 0.001 0.000 0.218 119 A C 2.319 179.902 177.584 -0.002 0.000 1.181 119 A CA 1.811 53.846 52.037 -0.002 0.000 0.627 119 A CB -0.627 18.361 19.000 -0.021 0.000 0.818 119 A HN 0.416 nan 8.150 nan 0.000 0.445 120 A N -0.107 122.715 122.820 0.003 0.000 1.898 120 A HA -0.165 4.155 4.320 0.001 0.000 0.216 120 A C 1.809 179.409 177.584 0.027 0.000 1.181 120 A CA 1.823 53.870 52.037 0.017 0.000 0.620 120 A CB -0.559 18.459 19.000 0.029 0.000 0.819 120 A HN 0.467 nan 8.150 nan 0.000 0.442 121 D N -0.178 120.238 120.400 0.026 0.000 2.097 121 D HA -0.133 4.507 4.640 0.001 0.000 0.195 121 D C 1.875 178.187 176.300 0.020 0.000 0.989 121 D CA 1.174 55.190 54.000 0.027 0.000 0.827 121 D CB -0.390 40.426 40.800 0.026 0.000 0.966 121 D HN 0.433 nan 8.370 nan 0.000 0.456 122 E N 0.225 120.434 120.200 0.016 0.000 2.171 122 E HA -0.203 4.147 4.350 0.001 0.000 0.197 122 E C 1.747 178.352 176.600 0.008 0.000 0.997 122 E CA 1.005 57.411 56.400 0.011 0.000 0.810 122 E CB 0.047 29.752 29.700 0.008 0.000 0.738 122 E HN 0.100 nan 8.360 nan 0.000 0.467 123 K N -1.112 119.292 120.400 0.007 0.000 2.353 123 K HA 0.091 4.411 4.320 0.001 0.000 0.195 123 K C 0.642 177.247 176.600 0.007 0.000 1.031 123 K CA 0.752 57.039 56.287 0.001 0.000 1.079 123 K CB 0.758 33.252 32.500 -0.009 0.000 0.857 123 K HN 0.156 nan 8.250 nan 0.000 0.535 124 G N 0.754 109.568 108.800 0.023 0.000 2.160 124 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 124 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 124 G C -0.116 174.829 174.900 0.075 0.000 1.022 124 G CA 0.354 45.478 45.100 0.040 0.000 0.741 124 G HN 0.403 nan 8.290 nan 0.000 0.508 125 V N -2.264 117.701 119.914 0.084 0.000 2.769 125 V HA 0.847 4.967 4.120 0.001 0.000 0.312 125 V C 0.772 176.991 176.094 0.208 0.000 1.058 125 V CA -1.712 60.693 62.300 0.176 0.000 0.952 125 V CB 2.003 33.870 31.823 0.073 0.000 1.019 125 V HN 0.301 nan 8.190 nan 0.000 0.445 126 L N 3.523 124.948 121.223 0.337 0.000 2.319 126 L HA 0.461 4.801 4.340 0.001 0.000 0.280 126 L C -0.455 176.486 176.870 0.119 0.000 1.099 126 L CA -0.220 54.680 54.840 0.100 0.000 0.828 126 L CB 1.192 43.163 42.059 -0.148 0.000 1.150 126 L HN 0.580 nan 8.230 nan 0.000 0.442 127 L N 3.728 125.001 121.223 0.083 0.000 2.343 127 L HA 0.580 4.920 4.340 0.001 0.000 0.278 127 L C -0.330 176.598 176.870 0.096 0.000 0.996 127 L CA 0.446 55.338 54.840 0.086 0.000 0.831 127 L CB 1.729 43.828 42.059 0.066 0.000 1.232 127 L HN 0.569 nan 8.230 nan 0.000 0.413 128 S N 3.213 118.988 115.700 0.126 0.000 2.671 128 S HA 0.924 5.395 4.470 0.001 0.000 0.299 128 S C -1.450 173.276 174.600 0.211 0.000 1.116 128 S CA -0.507 57.799 58.200 0.177 0.000 0.912 128 S CB 1.764 65.077 63.200 0.190 0.000 1.130 128 S HN 0.410 nan 8.310 nan 0.000 0.501 129 V N 2.843 122.909 119.914 0.253 0.000 2.588 129 V HA 0.376 4.496 4.120 0.001 0.000 0.304 129 V C -1.274 174.908 176.094 0.146 0.000 1.042 129 V CA -0.700 61.706 62.300 0.175 0.000 0.877 129 V CB 1.589 33.507 31.823 0.158 0.000 0.996 129 V HN 0.912 nan 8.190 nan 0.000 0.425 130 Y N 4.590 124.791 120.300 -0.166 0.000 2.603 130 Y HA 0.238 4.789 4.550 0.001 0.000 0.341 130 Y C 0.813 176.481 175.900 -0.387 0.000 1.272 130 Y CA -0.230 57.608 58.100 -0.437 0.000 1.891 130 Y CB -0.565 37.717 38.460 -0.298 0.000 1.910 130 Y HN 0.614 nan 8.280 nan 0.000 0.432 131 H N 4.628 123.546 119.070 -0.254 0.000 2.680 131 H HA 0.060 4.616 4.556 0.001 0.000 0.224 131 H C 0.948 176.123 175.328 -0.256 0.000 1.866 131 H CA -0.003 55.923 56.048 -0.204 0.000 1.302 131 H CB -0.110 29.596 29.762 -0.094 0.000 1.709 131 H HN 0.702 nan 8.280 nan 0.000 0.537 132 N N 0.932 119.284 118.700 -0.581 0.000 2.494 132 N HA -0.107 4.633 4.740 0.001 0.000 0.182 132 N C 1.271 176.695 175.510 -0.143 0.000 1.076 132 N CA 0.075 52.791 53.050 -0.556 0.000 0.908 132 N CB 0.178 37.699 38.487 -1.611 0.000 0.967 132 N HN 0.097 nan 8.380 nan 0.000 0.449 133 R N 1.096 121.502 120.500 -0.157 0.000 2.328 133 R HA 0.093 4.434 4.340 0.001 0.000 0.207 133 R C 1.622 177.810 176.300 -0.186 0.000 1.056 133 R CA 0.203 56.251 56.100 -0.087 0.000 1.016 133 R CB -0.720 29.484 30.300 -0.160 0.000 0.872 133 R HN 0.457 nan 8.270 nan 0.000 0.471 134 R N -1.000 119.297 120.500 -0.338 0.000 2.285 134 R HA -0.024 4.316 4.340 0.001 0.000 0.213 134 R C 0.665 176.631 176.300 -0.557 0.000 1.068 134 R CA 0.676 56.377 56.100 -0.666 0.000 1.004 134 R CB 0.108 29.650 30.300 -1.263 0.000 0.873 134 R HN 0.291 nan 8.270 nan 0.000 0.467 135 W N 1.142 122.547 121.300 0.174 0.000 2.926 135 W HA 0.209 4.869 4.660 0.001 0.000 0.419 135 W C -0.582 176.073 176.519 0.227 0.000 0.993 135 W CA -1.055 56.433 57.345 0.239 0.000 2.025 135 W CB 0.158 29.781 29.460 0.271 0.000 1.152 135 W HN -0.083 nan 8.180 nan 0.000 0.659 136 D N 1.188 121.777 120.400 0.314 0.000 2.414 136 D HA -0.066 4.574 4.640 0.001 0.000 0.242 136 D C 1.588 177.952 176.300 0.106 0.000 1.129 136 D CA 0.553 54.651 54.000 0.163 0.000 0.885 136 D CB 0.857 41.734 40.800 0.128 0.000 1.198 136 D HN 0.034 nan 8.370 nan 0.000 0.437 137 N N 2.184 120.900 118.700 0.026 0.000 2.036 137 N HA -0.276 4.464 4.740 0.001 0.000 0.195 137 N C 0.860 176.390 175.510 0.033 0.000 1.037 137 N CA 1.970 55.033 53.050 0.021 0.000 0.855 137 N CB -0.545 37.939 38.487 -0.005 0.000 1.033 137 N HN 0.473 nan 8.380 nan 0.000 0.423 138 D N -0.451 119.989 120.400 0.066 0.000 2.104 138 D HA -0.200 4.440 4.640 0.001 0.000 0.194 138 D C 1.696 177.967 176.300 -0.047 0.000 0.994 138 D CA 0.783 54.822 54.000 0.064 0.000 0.830 138 D CB -1.049 39.852 40.800 0.169 0.000 0.959 138 D HN 0.328 nan 8.370 nan 0.000 0.452 139 F N 0.867 120.724 119.950 -0.156 0.000 2.171 139 F HA 0.007 4.534 4.527 0.001 0.000 0.300 139 F C 2.142 177.828 175.800 -0.189 0.000 1.090 139 F CA 1.020 58.893 58.000 -0.212 0.000 1.293 139 F CB -0.180 38.739 39.000 -0.137 0.000 1.013 139 F HN -0.080 nan 8.300 nan 0.000 0.486 140 L N -0.816 120.334 121.223 -0.122 0.000 2.046 140 L HA -0.241 4.099 4.340 0.001 0.000 0.208 140 L C 2.312 179.034 176.870 -0.248 0.000 1.077 140 L CA 1.781 56.511 54.840 -0.184 0.000 0.747 140 L CB -1.154 40.886 42.059 -0.032 0.000 0.896 140 L HN 0.126 nan 8.230 nan 0.000 0.432 141 T N 0.339 114.770 114.554 -0.205 0.000 2.652 141 T HA -0.202 4.148 4.350 0.001 0.000 0.267 141 T C 1.893 176.348 174.700 -0.409 0.000 1.039 141 T CA 1.538 63.492 62.100 -0.243 0.000 1.153 141 T CB -0.312 68.474 68.868 -0.136 0.000 0.863 141 T HN 0.161 nan 8.240 nan 0.000 0.428 142 I N 0.902 121.185 120.570 -0.478 0.000 2.113 142 I HA -0.286 3.885 4.170 0.001 0.000 0.242 142 I C 2.616 178.424 176.117 -0.516 0.000 1.064 142 I CA 1.618 62.585 61.300 -0.554 0.000 1.320 142 I CB -0.334 37.366 38.000 -0.500 0.000 1.028 142 I HN 0.202 nan 8.210 nan 0.000 0.406 143 K N 0.369 120.409 120.400 -0.599 0.000 2.103 143 K HA -0.242 4.078 4.320 0.001 0.000 0.207 143 K C 2.209 178.615 176.600 -0.323 0.000 1.048 143 K CA 1.366 57.362 56.287 -0.485 0.000 0.930 143 K CB -0.163 32.036 32.500 -0.502 0.000 0.716 143 K HN 0.242 nan 8.250 nan 0.000 0.444 144 K N 1.133 121.357 120.400 -0.294 0.000 2.057 144 K HA -0.107 4.213 4.320 0.001 0.000 0.206 144 K C 2.060 178.524 176.600 -0.227 0.000 1.050 144 K CA 1.003 57.158 56.287 -0.220 0.000 0.935 144 K CB -0.012 32.376 32.500 -0.187 0.000 0.715 144 K HN 0.058 nan 8.250 nan 0.000 0.439 145 L N 0.809 121.851 121.223 -0.301 0.000 2.083 145 L HA -0.187 4.154 4.340 0.001 0.000 0.209 145 L C 2.370 179.107 176.870 -0.221 0.000 1.083 145 L CA 1.030 55.697 54.840 -0.288 0.000 0.752 145 L CB -0.318 41.478 42.059 -0.437 0.000 0.899 145 L HN 0.214 nan 8.230 nan 0.000 0.433 146 I N -0.396 120.032 120.570 -0.238 0.000 2.179 146 I HA -0.298 3.872 4.170 0.001 0.000 0.242 146 I C 2.815 178.844 176.117 -0.147 0.000 1.088 146 I CA 1.682 62.872 61.300 -0.182 0.000 1.357 146 I CB -0.317 37.554 38.000 -0.214 0.000 1.051 146 I HN 0.363 nan 8.210 nan 0.000 0.409 147 S N 0.328 115.934 115.700 -0.157 0.000 2.402 147 S HA -0.167 4.304 4.470 0.001 0.000 0.229 147 S C 1.572 176.114 174.600 -0.096 0.000 1.021 147 S CA 0.943 59.070 58.200 -0.121 0.000 0.974 147 S CB -0.475 62.654 63.200 -0.118 0.000 0.800 147 S HN 0.493 nan 8.310 nan 0.000 0.484 148 E N 0.963 121.101 120.200 -0.103 0.000 2.463 148 E HA 0.262 4.612 4.350 0.001 0.000 0.191 148 E C 1.094 177.652 176.600 -0.070 0.000 1.083 148 E CA 0.124 56.475 56.400 -0.082 0.000 0.872 148 E CB -0.409 29.238 29.700 -0.088 0.000 0.966 148 E HN 0.742 nan 8.360 nan 0.000 0.491 149 G N 1.314 110.070 108.800 -0.072 0.000 2.153 149 G HA2 -0.330 3.630 3.960 0.001 0.000 0.252 149 G HA3 -0.330 3.630 3.960 0.001 0.000 0.252 149 G C 0.889 175.759 174.900 -0.050 0.000 0.994 149 G CA 0.669 45.736 45.100 -0.055 0.000 0.698 149 G HN 0.329 nan 8.290 nan 0.000 0.521 150 S N -0.703 114.956 115.700 -0.068 0.000 2.575 150 S HA 0.428 4.898 4.470 0.001 0.000 0.215 150 S C 0.783 175.354 174.600 -0.047 0.000 0.966 150 S CA 0.190 58.356 58.200 -0.057 0.000 0.911 150 S CB 0.315 63.468 63.200 -0.078 0.000 0.780 150 S HN 0.462 nan 8.310 nan 0.000 0.514 151 L N 2.184 123.377 121.223 -0.050 0.000 2.613 151 L HA 0.276 4.617 4.340 0.001 0.000 0.275 151 L C -0.780 176.087 176.870 -0.005 0.000 1.453 151 L CA -0.121 54.706 54.840 -0.022 0.000 0.725 151 L CB 0.789 42.816 42.059 -0.053 0.000 1.013 151 L HN 0.075 nan 8.230 nan 0.000 0.520 152 E N 0.714 120.914 120.200 -0.000 0.000 2.354 152 E HA 0.029 4.380 4.350 0.001 0.000 0.269 152 E C 0.009 176.619 176.600 0.015 0.000 1.036 152 E CA -0.119 56.282 56.400 0.002 0.000 0.876 152 E CB 0.968 30.667 29.700 -0.002 0.000 1.009 152 E HN 0.279 nan 8.360 nan 0.000 0.416 153 D N 1.648 122.053 120.400 0.009 0.000 2.904 153 D HA -0.217 4.423 4.640 0.001 0.000 0.231 153 D C -0.820 175.484 176.300 0.007 0.000 1.185 153 D CA 0.308 54.309 54.000 0.003 0.000 0.783 153 D CB -1.284 39.518 40.800 0.003 0.000 0.961 153 D HN 0.383 nan 8.370 nan 0.000 0.409 154 I N 1.487 122.061 120.570 0.006 0.000 2.618 154 I HA 0.002 4.172 4.170 0.001 0.000 0.284 154 I C 1.758 177.841 176.117 -0.058 0.000 1.146 154 I CA 0.287 61.593 61.300 0.010 0.000 1.425 154 I CB 0.582 38.616 38.000 0.056 0.000 1.383 154 I HN 0.384 nan 8.210 nan 0.000 0.562 155 N N 2.483 121.187 118.700 0.006 0.000 2.348 155 N HA 0.058 4.798 4.740 0.001 0.000 0.183 155 N C -0.231 175.291 175.510 0.021 0.000 1.094 155 N CA -0.071 52.977 53.050 -0.002 0.000 0.885 155 N CB 0.734 39.243 38.487 0.035 0.000 1.065 155 N HN 0.452 nan 8.380 nan 0.000 0.472 156 T N -0.334 114.268 114.554 0.080 0.000 2.971 156 T HA 0.279 4.629 4.350 0.001 0.000 0.304 156 T C -2.245 172.534 174.700 0.132 0.000 1.038 156 T CA -0.462 61.711 62.100 0.122 0.000 1.007 156 T CB 1.626 70.634 68.868 0.234 0.000 1.055 156 T HN 0.186 nan 8.240 nan 0.000 0.451 157 Y N 2.665 122.966 120.300 0.002 0.000 2.344 157 Y HA 0.468 5.017 4.550 -0.000 0.000 0.328 157 Y C -0.893 175.067 175.900 0.100 0.000 1.067 157 Y CA -0.524 57.613 58.100 0.061 0.000 1.247 157 Y CB 1.097 39.623 38.460 0.110 0.000 1.113 157 Y HN 0.564 nan 8.280 nan 0.000 0.465 158 Q N 5.305 124.976 119.800 -0.215 0.000 2.325 158 Q HA 0.702 5.043 4.340 0.001 0.000 0.270 158 Q C -1.511 174.318 176.000 -0.285 0.000 1.020 158 Q CA -1.075 54.663 55.803 -0.108 0.000 0.785 158 Q CB 2.987 31.747 28.738 0.037 0.000 1.259 158 Q HN 0.464 nan 8.270 nan 0.000 0.452 159 V N 1.759 121.484 119.914 -0.316 0.000 2.588 159 V HA 0.557 4.677 4.120 0.001 0.000 0.304 159 V C -0.389 175.277 176.094 -0.713 0.000 1.042 159 V CA -0.686 61.294 62.300 -0.533 0.000 0.877 159 V CB 1.817 33.374 31.823 -0.443 0.000 0.996 159 V HN 0.847 nan 8.190 nan 0.000 0.425 160 S N 3.845 119.046 115.700 -0.832 0.000 2.532 160 S HA 0.752 5.222 4.470 0.001 0.000 0.301 160 S C -1.146 173.154 174.600 -0.501 0.000 1.083 160 S CA -0.612 56.975 58.200 -1.021 0.000 1.025 160 S CB 1.733 64.195 63.200 -1.230 0.000 1.056 160 S HN 0.796 nan 8.310 nan 0.000 0.494 161 Y N 2.427 122.436 120.300 -0.485 0.000 2.541 161 Y HA 0.372 4.922 4.550 0.001 0.000 0.350 161 Y C -0.945 174.841 175.900 -0.190 0.000 1.075 161 Y CA -0.855 57.094 58.100 -0.251 0.000 1.302 161 Y CB 0.545 38.942 38.460 -0.104 0.000 1.094 161 Y HN 0.767 nan 8.280 nan 0.000 0.579 162 N N 4.627 123.393 118.700 0.110 0.000 2.459 162 N HA 0.561 5.301 4.740 0.001 0.000 0.288 162 N C -1.046 174.519 175.510 0.092 0.000 1.186 162 N CA -0.645 52.428 53.050 0.037 0.000 0.917 162 N CB 2.022 40.529 38.487 0.033 0.000 1.219 162 N HN 0.678 nan 8.380 nan 0.000 0.525 163 R N -0.698 119.848 120.500 0.077 0.000 2.781 163 R HA 0.370 4.710 4.340 0.001 0.000 0.269 163 R C -1.732 174.663 176.300 0.158 0.000 1.025 163 R CA -0.820 55.344 56.100 0.107 0.000 0.914 163 R CB 0.945 31.286 30.300 0.068 0.000 1.236 163 R HN 0.482 nan 8.270 nan 0.000 0.465 164 Y N 1.296 121.619 120.300 0.038 0.000 2.587 164 Y HA 0.427 4.977 4.550 0.000 0.000 0.328 164 Y C -0.714 175.207 175.900 0.034 0.000 0.980 164 Y CA -0.942 57.180 58.100 0.037 0.000 1.272 164 Y CB 0.879 39.361 38.460 0.037 0.000 1.094 164 Y HN 0.757 nan 8.280 nan 0.000 0.503 165 R N 7.846 128.167 120.500 -0.298 0.000 2.655 165 R HA 0.378 4.718 4.340 0.001 0.000 0.261 165 R C -2.493 173.630 176.300 -0.295 0.000 1.624 165 R CA -1.476 54.480 56.100 -0.241 0.000 1.655 165 R CB 0.513 30.764 30.300 -0.082 0.000 1.356 165 R HN 0.313 nan 8.270 nan 0.000 0.684 166 P HA -0.089 nan 4.420 nan 0.000 0.223 166 P C -0.245 176.957 177.300 -0.162 0.000 1.151 166 P CA 0.681 63.582 63.100 -0.332 0.000 0.787 166 P CB 0.411 31.858 31.700 -0.421 0.000 0.788 167 E N 0.155 120.272 120.200 -0.139 0.000 2.200 167 E HA 0.265 4.615 4.350 0.001 0.000 0.283 167 E C -0.722 175.847 176.600 -0.053 0.000 1.015 167 E CA -0.682 55.675 56.400 -0.072 0.000 0.819 167 E CB 0.846 30.514 29.700 -0.053 0.000 1.081 167 E HN -0.252 nan 8.360 nan 0.000 0.397 168 V N 4.597 124.490 119.914 -0.034 0.000 2.421 168 V HA 0.169 4.290 4.120 0.001 0.000 0.271 168 V C 1.119 177.205 176.094 -0.014 0.000 1.031 168 V CA 0.560 62.847 62.300 -0.020 0.000 1.032 168 V CB -0.179 31.637 31.823 -0.011 0.000 1.009 168 V HN 0.875 nan 8.190 nan 0.000 0.477 180 T N -1.604 112.780 114.554 -0.283 0.000 2.936 180 T HA 0.920 5.270 4.350 0.001 0.000 0.282 180 T C 0.691 175.439 174.700 0.080 0.000 1.003 180 T CA 0.102 62.159 62.100 -0.071 0.000 1.005 180 T CB 1.671 70.515 68.868 -0.039 0.000 1.097 180 T HN 2.359 nan 8.240 nan 0.000 0.532 181 G N 0.389 109.233 108.800 0.072 0.000 2.710 181 G HA2 -0.041 3.919 3.960 0.001 0.000 0.668 181 G HA3 -0.041 3.919 3.960 0.001 0.000 0.668 181 G C 0.535 175.498 174.900 0.105 0.000 1.320 181 G CA 0.321 45.483 45.100 0.103 0.000 0.860 181 G HN 1.635 nan 8.290 nan 0.000 0.538 182 T N -1.405 113.216 114.554 0.111 0.000 3.043 182 T HA 0.190 4.540 4.350 0.001 0.000 0.263 182 T C 2.426 177.141 174.700 0.025 0.000 1.094 182 T CA 1.796 63.955 62.100 0.098 0.000 1.127 182 T CB 0.052 69.017 68.868 0.162 0.000 0.905 182 T HN 1.222 nan 8.240 nan 0.000 0.490 183 L N 0.204 121.386 121.223 -0.068 0.000 2.027 183 L HA 0.138 4.479 4.340 0.001 0.000 0.206 183 L C 2.231 178.854 176.870 -0.412 0.000 1.074 183 L CA 1.556 56.084 54.840 -0.521 0.000 0.745 183 L CB -0.928 40.858 42.059 -0.455 0.000 0.898 183 L HN 0.224 nan 8.230 nan 0.000 0.433 184 Y N -0.333 119.857 120.300 -0.182 0.000 2.145 184 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 184 Y C 2.567 178.370 175.900 -0.162 0.000 1.145 184 Y CA 1.876 59.887 58.100 -0.148 0.000 1.148 184 Y CB -0.342 38.060 38.460 -0.097 0.000 0.981 184 Y HN 0.335 nan 8.280 nan 0.000 0.507 185 D N -0.526 119.895 120.400 0.034 0.000 2.137 185 D HA -0.085 4.555 4.640 0.001 0.000 0.202 185 D C 1.716 177.972 176.300 -0.074 0.000 0.970 185 D CA 1.350 55.338 54.000 -0.021 0.000 0.837 185 D CB -0.013 40.789 40.800 0.003 0.000 0.981 185 D HN 0.271 nan 8.370 nan 0.000 0.475 186 L N -1.230 119.916 121.223 -0.129 0.000 2.526 186 L HA 0.342 4.682 4.340 0.001 0.000 0.210 186 L C 2.504 179.315 176.870 -0.098 0.000 1.048 186 L CA 0.548 55.259 54.840 -0.215 0.000 0.852 186 L CB -0.621 41.049 42.059 -0.647 0.000 1.128 186 L HN 0.038 nan 8.230 nan 0.000 0.482 187 G N 0.996 109.609 108.800 -0.311 0.000 2.469 187 G HA2 -0.318 3.642 3.960 0.001 0.000 0.220 187 G HA3 -0.318 3.642 3.960 0.001 0.000 0.220 187 G C 1.794 176.542 174.900 -0.254 0.000 1.136 187 G CA 1.321 46.102 45.100 -0.531 0.000 0.759 187 G HN 0.474 nan 8.290 nan 0.000 0.562 188 S N 0.145 115.709 115.700 -0.227 0.000 2.370 188 S HA -0.224 4.246 4.470 0.001 0.000 0.226 188 S C 2.074 176.633 174.600 -0.068 0.000 1.033 188 S CA 1.613 59.726 58.200 -0.144 0.000 1.011 188 S CB -0.762 62.374 63.200 -0.106 0.000 0.852 188 S HN 0.530 nan 8.310 nan 0.000 0.457 189 H N 2.237 121.345 119.070 0.063 0.000 2.353 189 H HA 0.026 4.583 4.556 0.000 0.000 0.300 189 H C 2.344 177.654 175.328 -0.029 0.000 1.090 189 H CA 1.788 57.873 56.048 0.062 0.000 1.327 189 H CB -0.401 29.443 29.762 0.137 0.000 1.383 189 H HN 0.735 nan 8.280 nan 0.000 0.508 190 I N -1.962 118.701 120.570 0.155 0.000 3.030 190 I HA -0.004 4.166 4.170 0.001 0.000 0.270 190 I C 2.182 178.340 176.117 0.068 0.000 1.211 190 I CA 0.617 61.973 61.300 0.094 0.000 1.479 190 I CB -0.251 37.824 38.000 0.124 0.000 1.105 190 I HN -0.039 nan 8.210 nan 0.000 0.447 191 I N 2.306 122.881 120.570 0.008 0.000 2.226 191 I HA -0.274 3.897 4.170 0.001 0.000 0.245 191 I C 2.284 178.361 176.117 -0.066 0.000 1.100 191 I CA 2.102 63.393 61.300 -0.016 0.000 1.374 191 I CB -0.440 37.510 38.000 -0.083 0.000 1.057 191 I HN 0.331 nan 8.210 nan 0.000 0.413 192 D N 0.413 120.705 120.400 -0.180 0.000 2.117 192 D HA -0.232 4.408 4.640 0.001 0.000 0.197 192 D C 2.220 178.377 176.300 -0.239 0.000 0.987 192 D CA 1.484 55.293 54.000 -0.318 0.000 0.829 192 D CB 0.064 40.479 40.800 -0.642 0.000 0.961 192 D HN 0.303 nan 8.370 nan 0.000 0.460 193 Q N -0.718 118.915 119.800 -0.278 0.000 2.084 193 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 193 Q C 2.210 178.170 176.000 -0.067 0.000 0.978 193 Q CA 1.852 57.402 55.803 -0.421 0.000 0.844 193 Q CB -0.115 28.265 28.738 -0.595 0.000 0.898 193 Q HN 0.351 nan 8.270 nan 0.000 0.426 194 T N 1.558 116.135 114.554 0.038 0.000 2.708 194 T HA -0.100 4.250 4.350 0.001 0.000 0.266 194 T C 1.905 176.625 174.700 0.032 0.000 1.037 194 T CA 0.876 63.017 62.100 0.068 0.000 1.146 194 T CB -0.213 68.832 68.868 0.295 0.000 0.865 194 T HN 0.175 nan 8.240 nan 0.000 0.435 195 L N 0.114 121.374 121.223 0.063 0.000 2.083 195 L HA -0.126 4.214 4.340 0.001 0.000 0.209 195 L C 2.632 179.508 176.870 0.010 0.000 1.083 195 L CA 1.524 56.408 54.840 0.075 0.000 0.752 195 L CB -0.629 41.451 42.059 0.034 0.000 0.899 195 L HN 0.324 nan 8.230 nan 0.000 0.433 196 H N 0.413 119.406 119.070 -0.129 0.000 2.353 196 H HA -0.136 4.420 4.556 0.001 0.000 0.300 196 H C 2.143 177.343 175.328 -0.214 0.000 1.090 196 H CA 1.685 57.654 56.048 -0.131 0.000 1.327 196 H CB 0.014 29.716 29.762 -0.099 0.000 1.383 196 H HN 0.153 nan 8.280 nan 0.000 0.508 197 L N -1.451 119.522 121.223 -0.417 0.000 2.131 197 L HA -0.058 4.282 4.340 0.001 0.000 0.206 197 L C 0.932 177.261 176.870 -0.901 0.000 1.087 197 L CA 0.944 55.236 54.840 -0.913 0.000 0.767 197 L CB -0.014 41.080 42.059 -1.608 0.000 0.917 197 L HN 0.256 nan 8.230 nan 0.000 0.441 198 F N -1.134 118.672 119.950 -0.241 0.000 2.856 198 F HA 0.464 4.991 4.527 0.001 0.000 0.338 198 F C 1.199 176.966 175.800 -0.056 0.000 1.100 198 F CA -0.016 57.812 58.000 -0.286 0.000 1.150 198 F CB -0.171 38.397 39.000 -0.720 0.000 1.101 198 F HN 0.047 nan 8.300 nan 0.000 0.548 199 G N 1.146 110.030 108.800 0.140 0.000 2.642 199 G HA2 -0.206 3.754 3.960 0.001 0.000 0.231 199 G HA3 -0.206 3.754 3.960 0.001 0.000 0.231 199 G C -0.279 174.806 174.900 0.309 0.000 1.338 199 G CA -0.840 44.367 45.100 0.178 0.000 0.883 199 G HN -0.070 nan 8.290 nan 0.000 0.570 200 M N 2.275 121.988 119.600 0.187 0.000 2.235 200 M HA 0.343 4.823 4.480 0.001 0.000 0.351 200 M C -1.290 174.979 176.300 -0.050 0.000 1.178 200 M CA -1.790 53.560 55.300 0.083 0.000 1.143 200 M CB 0.422 33.035 32.600 0.021 0.000 1.530 200 M HN 0.560 nan 8.290 nan 0.000 0.461 201 P HA 0.254 nan 4.420 nan 0.000 0.279 201 P C -0.322 176.760 177.300 -0.363 0.000 1.276 201 P CA -0.282 62.293 63.100 -0.875 0.000 0.801 201 P CB 0.646 31.766 31.700 -0.965 0.000 1.127 202 K N -0.892 119.329 120.400 -0.299 0.000 2.361 202 K HA 0.534 4.854 4.320 0.001 0.000 0.194 202 K C 0.459 176.990 176.600 -0.116 0.000 1.032 202 K CA -0.114 56.086 56.287 -0.145 0.000 1.048 202 K CB 0.361 32.809 32.500 -0.086 0.000 0.842 202 K HN 0.452 nan 8.250 nan 0.000 0.526 203 A N 0.495 123.230 122.820 -0.143 0.000 2.601 203 A HA 0.581 4.901 4.320 0.001 0.000 0.291 203 A C -1.656 175.876 177.584 -0.086 0.000 1.075 203 A CA -0.740 51.245 52.037 -0.087 0.000 0.671 203 A CB 1.916 20.885 19.000 -0.052 0.000 1.277 203 A HN -0.048 nan 8.150 nan 0.000 0.417 204 V N 0.796 120.683 119.914 -0.045 0.000 2.638 204 V HA 0.723 4.843 4.120 0.001 0.000 0.306 204 V C -0.452 175.647 176.094 0.008 0.000 1.052 204 V CA -0.373 61.915 62.300 -0.021 0.000 0.885 204 V CB 2.060 33.867 31.823 -0.025 0.000 0.999 204 V HN 0.962 nan 8.190 nan 0.000 0.424 205 T N 3.704 118.280 114.554 0.037 0.000 2.824 205 T HA 0.858 5.208 4.350 0.001 0.000 0.282 205 T C -0.319 174.439 174.700 0.097 0.000 0.993 205 T CA -0.345 61.790 62.100 0.058 0.000 0.967 205 T CB 1.729 70.633 68.868 0.060 0.000 0.960 205 T HN 1.076 nan 8.240 nan 0.000 0.441 206 A N 3.086 125.965 122.820 0.100 0.000 2.572 206 A HA 0.818 5.139 4.320 0.001 0.000 0.295 206 A C -1.249 176.426 177.584 0.151 0.000 1.072 206 A CA -0.904 51.219 52.037 0.143 0.000 0.691 206 A CB 1.648 20.711 19.000 0.105 0.000 1.291 206 A HN 0.635 nan 8.150 nan 0.000 0.404 207 N N 0.224 119.056 118.700 0.220 0.000 2.399 207 N HA 0.613 5.354 4.740 0.001 0.000 0.280 207 N C -1.791 173.898 175.510 0.299 0.000 1.008 207 N CA -0.178 53.007 53.050 0.225 0.000 0.894 207 N CB 1.773 40.398 38.487 0.229 0.000 1.273 207 N HN 0.432 nan 8.380 nan 0.000 0.486 208 V N 4.903 124.956 119.914 0.232 0.000 2.525 208 V HA 0.614 4.735 4.120 0.001 0.000 0.299 208 V C -0.086 176.134 176.094 0.210 0.000 1.034 208 V CA -0.614 61.836 62.300 0.250 0.000 0.863 208 V CB 1.018 32.934 31.823 0.156 0.000 0.999 208 V HN 0.852 nan 8.190 nan 0.000 0.423 209 M N 3.549 123.305 119.600 0.260 0.000 2.813 209 M HA 0.977 5.458 4.480 0.001 0.000 0.270 209 M C -1.410 174.986 176.300 0.160 0.000 1.267 209 M CA -0.826 54.569 55.300 0.158 0.000 0.822 209 M CB 2.422 35.062 32.600 0.067 0.000 1.671 209 M HN 0.526 nan 8.290 nan 0.000 0.468 210 A N 1.191 124.062 122.820 0.086 0.000 2.273 210 A HA 0.432 4.752 4.320 0.001 0.000 0.320 210 A C 0.248 177.845 177.584 0.023 0.000 1.358 210 A CA -0.555 51.522 52.037 0.067 0.000 0.910 210 A CB 0.813 19.841 19.000 0.048 0.000 1.159 210 A HN 0.985 nan 8.150 nan 0.000 0.526 211 Q N 1.107 120.921 119.800 0.024 0.000 2.123 211 Q HA -0.025 4.315 4.340 0.001 0.000 0.199 211 Q C 0.593 176.588 176.000 -0.010 0.000 0.966 211 Q CA 0.890 56.679 55.803 -0.023 0.000 0.845 211 Q CB 0.100 28.826 28.738 -0.019 0.000 0.907 211 Q HN 0.771 nan 8.270 nan 0.000 0.439 212 R N 0.732 121.236 120.500 0.006 0.000 2.641 212 R HA -0.007 4.334 4.340 0.001 0.000 0.269 212 R C 1.112 177.408 176.300 -0.007 0.000 1.074 212 R CA -0.136 55.960 56.100 -0.006 0.000 1.133 212 R CB 0.409 30.702 30.300 -0.011 0.000 1.029 212 R HN 0.207 nan 8.270 nan 0.000 0.488 213 E N 1.596 121.790 120.200 -0.011 0.000 2.065 213 E HA -0.281 4.070 4.350 0.001 0.000 0.201 213 E C 0.170 176.766 176.600 -0.006 0.000 1.016 213 E CA 1.872 58.266 56.400 -0.009 0.000 0.818 213 E CB 0.081 29.776 29.700 -0.009 0.000 0.749 213 E HN 0.495 nan 8.360 nan 0.000 0.453 214 N N -0.715 117.982 118.700 -0.006 0.000 2.275 214 N HA 0.216 4.956 4.740 0.001 0.000 0.236 214 N C -0.978 174.533 175.510 0.001 0.000 1.154 214 N CA -0.162 52.887 53.050 -0.002 0.000 0.866 214 N CB 1.343 39.828 38.487 -0.003 0.000 1.093 214 N HN 0.078 nan 8.380 nan 0.000 0.515 215 A N 0.626 123.449 122.820 0.004 0.000 2.520 215 A HA 0.051 4.371 4.320 0.001 0.000 0.245 215 A C 1.118 178.711 177.584 0.015 0.000 1.072 215 A CA 0.186 52.229 52.037 0.011 0.000 0.761 215 A CB 0.440 19.451 19.000 0.019 0.000 1.004 215 A HN 0.216 nan 8.150 nan 0.000 0.499 216 E N 1.004 121.214 120.200 0.016 0.000 2.102 216 E HA -0.001 4.349 4.350 0.001 0.000 0.190 216 E C 1.001 177.618 176.600 0.028 0.000 0.971 216 E CA 1.609 58.020 56.400 0.017 0.000 0.821 216 E CB -0.127 29.580 29.700 0.012 0.000 0.777 216 E HN 0.880 nan 8.360 nan 0.000 0.460 217 T N -1.673 112.902 114.554 0.035 0.000 2.938 217 T HA 0.478 4.828 4.350 0.001 0.000 0.285 217 T C 0.443 175.186 174.700 0.072 0.000 1.028 217 T CA -0.873 61.258 62.100 0.051 0.000 1.005 217 T CB 1.825 70.720 68.868 0.044 0.000 1.157 217 T HN -0.229 nan 8.240 nan 0.000 0.550 218 V N 2.813 122.785 119.914 0.098 0.000 2.617 218 V HA 0.163 4.283 4.120 0.001 0.000 0.304 218 V C 0.856 177.031 176.094 0.135 0.000 1.040 218 V CA 0.840 63.218 62.300 0.130 0.000 1.149 218 V CB 0.174 32.087 31.823 0.151 0.000 0.914 218 V HN 1.170 nan 8.190 nan 0.000 0.487 219 D N 2.022 122.516 120.400 0.157 0.000 2.516 219 D HA 0.091 4.731 4.640 0.001 0.000 0.241 219 D C -0.403 176.006 176.300 0.181 0.000 1.246 219 D CA -0.149 53.934 54.000 0.139 0.000 0.808 219 D CB 0.037 40.890 40.800 0.088 0.000 1.147 219 D HN 0.444 nan 8.370 nan 0.000 0.527 220 Y N 1.113 121.459 120.300 0.077 0.000 2.433 220 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 220 Y C -2.102 173.875 175.900 0.128 0.000 1.026 220 Y CA -1.509 56.604 58.100 0.021 0.000 1.037 220 Y CB 1.363 39.833 38.460 0.016 0.000 1.245 220 Y HN -0.093 nan 8.280 nan 0.000 0.443 221 F N 4.029 123.728 119.950 -0.418 0.000 2.619 221 F HA 0.575 5.102 4.527 0.000 0.000 0.308 221 F C -2.007 173.609 175.800 -0.305 0.000 1.097 221 F CA -0.860 57.015 58.000 -0.209 0.000 0.953 221 F CB 1.729 40.674 39.000 -0.091 0.000 1.287 221 F HN 0.595 nan 8.300 nan 0.000 0.446 222 H N 4.138 123.231 119.070 0.039 0.000 3.013 222 H HA 0.607 5.163 4.556 0.000 0.000 0.326 222 H C -2.199 173.245 175.328 0.194 0.000 0.973 222 H CA -0.514 55.587 56.048 0.087 0.000 1.369 222 H CB 1.790 31.589 29.762 0.062 0.000 1.598 222 H HN 0.733 nan 8.280 nan 0.000 0.518 223 L N 3.737 124.996 121.223 0.060 0.000 2.346 223 L HA 0.357 4.697 4.340 0.001 0.000 0.276 223 L C 0.282 177.194 176.870 0.071 0.000 1.006 223 L CA -0.360 54.547 54.840 0.111 0.000 0.817 223 L CB 2.154 44.269 42.059 0.093 0.000 1.272 223 L HN 0.546 nan 8.230 nan 0.000 0.421 224 T N 3.955 118.581 114.554 0.120 0.000 2.772 224 T HA 0.582 4.932 4.350 0.001 0.000 0.288 224 T C -0.550 174.198 174.700 0.080 0.000 0.994 224 T CA -0.372 61.798 62.100 0.116 0.000 0.951 224 T CB 0.682 69.630 68.868 0.133 0.000 0.933 224 T HN 0.076 nan 8.240 nan 0.000 0.447 225 L N 3.879 125.162 121.223 0.101 0.000 2.257 225 L HA 0.377 4.717 4.340 0.001 0.000 0.290 225 L C 0.327 177.193 176.870 -0.006 0.000 1.044 225 L CA -0.521 54.333 54.840 0.024 0.000 0.810 225 L CB 0.863 42.977 42.059 0.091 0.000 1.193 225 L HN 0.547 nan 8.230 nan 0.000 0.425 226 D N 2.586 122.906 120.400 -0.133 0.000 2.365 226 D HA 0.097 4.737 4.640 0.001 0.000 0.237 226 D C -0.505 175.673 176.300 -0.204 0.000 1.190 226 D CA 0.039 53.991 54.000 -0.080 0.000 0.867 226 D CB 0.345 41.112 40.800 -0.056 0.000 1.050 226 D HN 0.355 nan 8.370 nan 0.000 0.491 227 Y N 2.889 123.171 120.300 -0.031 0.000 2.751 227 Y HA 0.360 4.911 4.550 0.000 0.000 0.289 227 Y C 1.664 177.537 175.900 -0.045 0.000 1.110 227 Y CA -0.013 58.058 58.100 -0.048 0.000 1.251 227 Y CB 0.786 39.181 38.460 -0.107 0.000 1.178 227 Y HN 0.673 nan 8.280 nan 0.000 0.540 228 G N 0.977 109.823 108.800 0.077 0.000 2.609 228 G HA2 -0.451 3.510 3.960 0.001 0.000 0.288 228 G HA3 -0.451 3.510 3.960 0.001 0.000 0.288 228 G C 1.332 176.258 174.900 0.043 0.000 1.211 228 G CA 0.626 45.755 45.100 0.047 0.000 0.963 228 G HN 0.370 nan 8.290 nan 0.000 0.541 229 K N 0.166 120.584 120.400 0.030 0.000 2.057 229 K HA 0.102 4.423 4.320 0.001 0.000 0.206 229 K C 1.434 178.039 176.600 0.009 0.000 1.050 229 K CA 1.182 57.479 56.287 0.016 0.000 0.935 229 K CB -0.277 32.226 32.500 0.005 0.000 0.715 229 K HN 0.519 nan 8.250 nan 0.000 0.439 230 L N 2.607 123.822 121.223 -0.013 0.000 2.360 230 L HA 0.094 4.434 4.340 0.001 0.000 0.276 230 L C -1.103 175.785 176.870 0.031 0.000 1.121 230 L CA 0.461 55.255 54.840 -0.077 0.000 0.845 230 L CB 1.087 42.969 42.059 -0.295 0.000 1.143 230 L HN 0.126 nan 8.230 nan 0.000 0.452 231 Q N 4.944 124.765 119.800 0.036 0.000 2.330 231 Q HA 0.650 4.990 4.340 0.001 0.000 0.269 231 Q C -0.989 175.094 176.000 0.139 0.000 1.022 231 Q CA -0.504 55.367 55.803 0.114 0.000 0.796 231 Q CB 1.956 30.755 28.738 0.101 0.000 1.271 231 Q HN 0.820 nan 8.270 nan 0.000 0.450 232 A N 4.127 127.082 122.820 0.226 0.000 2.303 232 A HA 0.710 5.030 4.320 0.001 0.000 0.320 232 A C -0.557 177.175 177.584 0.246 0.000 1.192 232 A CA -0.521 51.698 52.037 0.302 0.000 0.821 232 A CB 0.608 19.862 19.000 0.424 0.000 1.188 232 A HN 0.543 nan 8.150 nan 0.000 0.492 233 I N 3.479 124.173 120.570 0.207 0.000 2.418 233 I HA 0.406 4.576 4.170 0.001 0.000 0.287 233 I C -0.748 175.436 176.117 0.112 0.000 1.008 233 I CA -0.427 60.949 61.300 0.127 0.000 1.104 233 I CB 1.087 39.165 38.000 0.130 0.000 1.264 233 I HN 0.525 nan 8.210 nan 0.000 0.438 234 L N 8.323 129.586 121.223 0.067 0.000 2.376 234 L HA 0.560 4.900 4.340 0.001 0.000 0.275 234 L C -1.029 175.921 176.870 0.133 0.000 0.987 234 L CA -0.793 54.102 54.840 0.092 0.000 0.828 234 L CB 1.745 43.898 42.059 0.156 0.000 1.249 234 L HN 0.568 nan 8.230 nan 0.000 0.409 235 Y N 0.739 120.967 120.300 -0.120 0.000 2.625 235 Y HA 0.948 5.498 4.550 0.000 0.000 0.338 235 Y C -0.476 174.989 175.900 -0.725 0.000 1.123 235 Y CA -1.288 56.517 58.100 -0.492 0.000 1.046 235 Y CB 2.194 40.368 38.460 -0.477 0.000 1.299 235 Y HN 0.518 nan 8.280 nan 0.000 0.464 236 G N -0.029 108.088 108.800 -1.139 0.000 2.750 236 G HA2 0.549 4.509 3.960 0.001 0.000 0.298 236 G HA3 0.549 4.509 3.960 0.001 0.000 0.298 236 G C -1.392 173.059 174.900 -0.748 0.000 1.412 236 G CA -0.214 44.312 45.100 -0.957 0.000 1.078 236 G HN 1.182 nan 8.290 nan 0.000 0.573 237 G N -0.522 108.110 108.800 -0.280 0.000 2.600 237 G HA2 0.545 4.505 3.960 0.001 0.000 0.303 237 G HA3 0.545 4.505 3.960 0.001 0.000 0.303 237 G C 0.277 175.184 174.900 0.012 0.000 1.253 237 G CA -0.249 44.819 45.100 -0.054 0.000 0.974 237 G HN 0.769 nan 8.290 nan 0.000 0.483 238 S N -0.566 115.174 115.700 0.067 0.000 2.578 238 S HA 0.245 4.715 4.470 0.001 0.000 0.231 238 S C 0.462 175.077 174.600 0.025 0.000 0.994 238 S CA -0.129 58.093 58.200 0.037 0.000 0.956 238 S CB -0.060 63.153 63.200 0.021 0.000 0.870 238 S HN 0.448 nan 8.310 nan 0.000 0.494 239 I N 1.755 122.378 120.570 0.089 0.000 2.905 239 I HA 0.337 4.507 4.170 0.001 0.000 0.297 239 I C -1.012 175.259 176.117 0.257 0.000 1.358 239 I CA -0.192 61.184 61.300 0.126 0.000 0.975 239 I CB 1.129 39.180 38.000 0.086 0.000 1.857 239 I HN -0.144 nan 8.210 nan 0.000 0.612 240 V N 4.508 124.623 119.914 0.335 0.000 2.380 240 V HA 0.241 4.361 4.120 0.001 0.000 0.272 240 V C -1.679 174.541 176.094 0.211 0.000 1.011 240 V CA -0.944 61.496 62.300 0.233 0.000 0.826 240 V CB 1.615 33.530 31.823 0.153 0.000 1.040 240 V HN 0.231 nan 8.190 nan 0.000 0.441 241 P HA -0.020 nan 4.420 nan 0.000 0.215 241 P C 0.374 177.619 177.300 -0.092 0.000 1.153 241 P CA 1.252 64.194 63.100 -0.265 0.000 0.853 241 P CB 0.406 31.917 31.700 -0.314 0.000 0.788 242 A N -0.904 121.912 122.820 -0.006 0.000 2.393 242 A HA 0.490 4.810 4.320 0.001 0.000 0.306 242 A C -0.644 176.989 177.584 0.081 0.000 1.050 242 A CA -0.665 51.395 52.037 0.038 0.000 0.724 242 A CB 0.874 19.893 19.000 0.031 0.000 1.248 242 A HN -0.134 nan 8.150 nan 0.000 0.424 243 N N 1.141 119.904 118.700 0.106 0.000 2.529 243 N HA 0.410 5.150 4.740 0.001 0.000 0.278 243 N C 0.668 176.260 175.510 0.137 0.000 1.146 243 N CA 0.466 53.575 53.050 0.097 0.000 0.980 243 N CB 1.576 40.106 38.487 0.071 0.000 1.124 243 N HN 0.825 nan 8.380 nan 0.000 0.458 244 G N 1.067 109.897 108.800 0.049 0.000 2.494 244 G HA2 0.304 4.265 3.960 0.001 0.000 0.270 244 G HA3 0.304 4.265 3.960 0.001 0.000 0.270 244 G C -2.438 172.192 174.900 -0.450 0.000 1.423 244 G CA -0.762 44.316 45.100 -0.037 0.000 1.055 244 G HN 0.331 nan 8.290 nan 0.000 0.536 245 P HA 0.113 nan 4.420 nan 0.000 0.266 245 P C 0.552 177.543 177.300 -0.516 0.000 1.195 245 P CA -0.122 62.371 63.100 -1.012 0.000 0.768 245 P CB 1.056 32.326 31.700 -0.717 0.000 0.838 246 R N 2.547 122.777 120.500 -0.451 0.000 2.066 246 R HA -0.078 4.262 4.340 0.001 0.000 0.232 246 R C -0.012 175.835 176.300 -0.756 0.000 1.131 246 R CA 1.438 57.206 56.100 -0.555 0.000 0.955 246 R CB -0.137 29.868 30.300 -0.491 0.000 0.851 246 R HN 0.452 nan 8.270 nan 0.000 0.432 247 Y N 0.203 120.344 120.300 -0.265 0.000 2.364 247 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 247 Y C -0.805 174.939 175.900 -0.259 0.000 0.975 247 Y CA -0.861 57.086 58.100 -0.255 0.000 1.089 247 Y CB 2.219 40.602 38.460 -0.128 0.000 1.192 247 Y HN 0.024 nan 8.280 nan 0.000 0.454 248 Q N 4.315 124.036 119.800 -0.131 0.000 2.303 248 Q HA 0.621 4.961 4.340 0.001 0.000 0.267 248 Q C -1.436 174.373 176.000 -0.320 0.000 1.011 248 Q CA -0.372 55.318 55.803 -0.189 0.000 0.740 248 Q CB 2.396 31.056 28.738 -0.130 0.000 1.250 248 Q HN 0.622 nan 8.270 nan 0.000 0.458 249 I N 2.741 123.135 120.570 -0.293 0.000 2.447 249 I HA 0.393 4.564 4.170 0.001 0.000 0.287 249 I C -0.810 175.158 176.117 -0.249 0.000 1.023 249 I CA -0.916 60.276 61.300 -0.179 0.000 1.083 249 I CB 1.333 39.434 38.000 0.168 0.000 1.245 249 I HN 0.509 nan 8.210 nan 0.000 0.434 250 H N 4.662 123.816 119.070 0.140 0.000 2.539 250 H HA 0.629 5.186 4.556 0.001 0.000 0.332 250 H C 0.065 175.441 175.328 0.079 0.000 1.031 250 H CA -0.632 55.474 56.048 0.097 0.000 1.206 250 H CB 2.058 31.862 29.762 0.070 0.000 1.446 250 H HN 0.802 nan 8.280 nan 0.000 0.496 251 G N 0.971 109.878 108.800 0.178 0.000 3.016 251 G HA2 0.260 4.221 3.960 0.001 0.000 0.270 251 G HA3 0.260 4.221 3.960 0.001 0.000 0.270 251 G C 0.839 175.787 174.900 0.080 0.000 1.352 251 G CA -0.804 44.358 45.100 0.103 0.000 1.060 251 G HN 0.512 nan 8.290 nan 0.000 0.538 252 K N -1.302 119.128 120.400 0.049 0.000 2.152 252 K HA -0.019 4.302 4.320 0.001 0.000 0.206 252 K C 0.580 177.202 176.600 0.036 0.000 1.048 252 K CA 2.230 58.539 56.287 0.036 0.000 0.933 252 K CB 0.131 32.644 32.500 0.021 0.000 0.721 252 K HN 0.236 nan 8.250 nan 0.000 0.447 253 D N -0.701 119.725 120.400 0.043 0.000 2.449 253 D HA 0.095 4.735 4.640 0.001 0.000 0.255 253 D C -0.588 175.744 176.300 0.053 0.000 1.121 253 D CA 0.364 54.387 54.000 0.038 0.000 0.830 253 D CB 1.197 42.014 40.800 0.028 0.000 1.280 253 D HN 0.335 nan 8.370 nan 0.000 0.522 254 S N -1.415 114.330 115.700 0.075 0.000 2.607 254 S HA 0.805 5.276 4.470 0.001 0.000 0.273 254 S C -0.740 173.954 174.600 0.157 0.000 1.148 254 S CA -0.684 57.576 58.200 0.100 0.000 0.833 254 S CB 2.502 65.750 63.200 0.080 0.000 1.130 254 S HN -0.195 nan 8.310 nan 0.000 0.470 255 S N 0.717 116.534 115.700 0.195 0.000 2.538 255 S HA 0.735 5.205 4.470 0.001 0.000 0.288 255 S C -1.866 172.897 174.600 0.272 0.000 1.108 255 S CA -0.542 57.820 58.200 0.270 0.000 0.971 255 S CB 1.095 64.497 63.200 0.338 0.000 1.041 255 S HN 0.638 nan 8.310 nan 0.000 0.483 256 F N 4.442 124.421 119.950 0.048 0.000 2.449 256 F HA 0.655 5.182 4.527 -0.000 0.000 0.342 256 F C -1.319 174.499 175.800 0.030 0.000 1.127 256 F CA -1.103 56.916 58.000 0.031 0.000 0.975 256 F CB 0.623 39.624 39.000 0.000 0.000 1.146 256 F HN 0.319 nan 8.300 nan 0.000 0.444 257 I N 6.011 126.343 120.570 -0.397 0.000 2.466 257 I HA 0.432 4.602 4.170 0.001 0.000 0.289 257 I C -0.816 175.048 176.117 -0.423 0.000 1.026 257 I CA -0.776 60.351 61.300 -0.290 0.000 1.078 257 I CB 1.700 39.650 38.000 -0.083 0.000 1.249 257 I HN 0.588 nan 8.210 nan 0.000 0.429 258 K N 5.573 125.788 120.400 -0.308 0.000 2.501 258 K HA 0.546 4.866 4.320 0.001 0.000 0.252 258 K C -1.821 174.771 176.600 -0.012 0.000 0.934 258 K CA -0.552 55.650 56.287 -0.142 0.000 0.797 258 K CB 2.327 34.699 32.500 -0.212 0.000 1.270 258 K HN 0.361 nan 8.250 nan 0.000 0.431 259 Y N 1.033 121.371 120.300 0.063 0.000 2.488 259 Y HA 0.634 5.184 4.550 0.000 0.000 0.325 259 Y C 0.945 176.952 175.900 0.178 0.000 1.204 259 Y CA 0.473 58.653 58.100 0.133 0.000 1.229 259 Y CB 2.151 40.744 38.460 0.221 0.000 1.274 259 Y HN 0.900 nan 8.280 nan 0.000 0.493 260 G N 0.954 109.862 108.800 0.181 0.000 2.525 260 G HA2 -0.063 3.898 3.960 0.001 0.000 0.685 260 G HA3 -0.063 3.898 3.960 0.001 0.000 0.685 260 G C -1.966 172.825 174.900 -0.181 0.000 1.290 260 G CA -0.776 44.206 45.100 -0.197 0.000 0.915 260 G HN 0.712 nan 8.290 nan 0.000 0.548 261 I N 0.187 120.594 120.570 -0.271 0.000 2.769 261 I HA 0.350 4.520 4.170 0.001 0.000 0.298 261 I C -0.327 175.683 176.117 -0.178 0.000 1.128 261 I CA -0.860 60.320 61.300 -0.200 0.000 1.031 261 I CB 1.863 39.743 38.000 -0.199 0.000 1.235 261 I HN 0.819 nan 8.210 nan 0.000 0.423 262 D N 4.096 124.420 120.400 -0.127 0.000 2.533 262 D HA -0.021 4.620 4.640 0.001 0.000 0.236 262 D C 0.839 177.037 176.300 -0.169 0.000 1.137 262 D CA 0.539 54.460 54.000 -0.131 0.000 0.867 262 D CB 1.649 42.387 40.800 -0.104 0.000 1.170 262 D HN 0.799 nan 8.370 nan 0.000 0.474 263 G N 3.122 111.796 108.800 -0.211 0.000 2.813 263 G HA2 -0.168 3.793 3.960 0.001 0.000 0.209 263 G HA3 -0.168 3.793 3.960 0.001 0.000 0.209 263 G C 1.350 176.074 174.900 -0.294 0.000 1.150 263 G CA 0.199 45.161 45.100 -0.230 0.000 0.785 263 G HN 0.580 nan 8.290 nan 0.000 0.535 264 Q N 0.301 119.876 119.800 -0.374 0.000 2.050 264 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 264 Q C 2.276 178.273 176.000 -0.005 0.000 0.980 264 Q CA 1.372 56.943 55.803 -0.386 0.000 0.840 264 Q CB -0.152 28.274 28.738 -0.519 0.000 0.898 264 Q HN 0.538 nan 8.270 nan 0.000 0.424 265 E N 0.663 120.920 120.200 0.096 0.000 2.118 265 E HA -0.208 4.142 4.350 0.001 0.000 0.195 265 E C 1.520 178.254 176.600 0.225 0.000 0.992 265 E CA 1.201 57.736 56.400 0.225 0.000 0.804 265 E CB -0.011 29.733 29.700 0.073 0.000 0.741 265 E HN 0.353 nan 8.360 nan 0.000 0.458 266 D N 0.256 120.706 120.400 0.082 0.000 2.117 266 D HA -0.088 4.552 4.640 0.001 0.000 0.198 266 D C 1.876 178.209 176.300 0.055 0.000 0.982 266 D CA 1.166 55.204 54.000 0.064 0.000 0.828 266 D CB -0.284 40.516 40.800 -0.000 0.000 0.967 266 D HN 0.139 nan 8.370 nan 0.000 0.464 267 A N 0.733 123.540 122.820 -0.021 0.000 1.908 267 A HA -0.160 4.160 4.320 0.001 0.000 0.218 267 A C 2.367 180.076 177.584 0.209 0.000 1.181 267 A CA 1.084 53.121 52.037 -0.000 0.000 0.627 267 A CB -0.848 17.953 19.000 -0.332 0.000 0.818 267 A HN 0.225 nan 8.150 nan 0.000 0.445 268 L N -1.315 120.100 121.223 0.320 0.000 2.046 268 L HA -0.182 4.158 4.340 0.001 0.000 0.208 268 L C 2.835 179.829 176.870 0.206 0.000 1.077 268 L CA 1.502 56.554 54.840 0.354 0.000 0.747 268 L CB -0.441 41.903 42.059 0.474 0.000 0.896 268 L HN 0.338 nan 8.230 nan 0.000 0.432 269 R N 0.062 120.676 120.500 0.190 0.000 2.120 269 R HA -0.077 4.264 4.340 0.001 0.000 0.234 269 R C 2.002 178.343 176.300 0.069 0.000 1.123 269 R CA 1.147 57.307 56.100 0.099 0.000 0.975 269 R CB -0.382 29.988 30.300 0.117 0.000 0.866 269 R HN 0.297 nan 8.270 nan 0.000 0.446 270 A N 0.310 123.180 122.820 0.085 0.000 2.276 270 A HA 0.227 4.547 4.320 0.001 0.000 0.212 270 A C 1.298 178.923 177.584 0.069 0.000 1.230 270 A CA 0.598 52.673 52.037 0.065 0.000 0.844 270 A CB -0.433 18.602 19.000 0.059 0.000 0.860 270 A HN 0.444 nan 8.150 nan 0.000 0.486 271 G N -0.678 108.167 108.800 0.076 0.000 2.168 271 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 271 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 271 G C 0.388 175.345 174.900 0.095 0.000 0.997 271 G CA 0.572 45.711 45.100 0.065 0.000 0.708 271 G HN 0.658 nan 8.290 nan 0.000 0.520 272 R N -0.150 120.448 120.500 0.165 0.000 2.500 272 R HA 0.633 4.973 4.340 0.001 0.000 0.275 272 R C 0.375 176.830 176.300 0.258 0.000 1.051 272 R CA -0.131 56.109 56.100 0.233 0.000 1.088 272 R CB 0.655 31.149 30.300 0.324 0.000 1.063 272 R HN 0.219 nan 8.270 nan 0.000 0.511 273 K N 1.718 122.201 120.400 0.139 0.000 2.395 273 K HA 0.403 4.723 4.320 0.001 0.000 0.247 273 K C -2.574 173.786 176.600 -0.400 0.000 0.973 273 K CA -2.080 54.115 56.287 -0.154 0.000 0.828 273 K CB 2.103 34.540 32.500 -0.105 0.000 1.272 273 K HN 0.286 nan 8.250 nan 0.000 0.439 274 P HA 0.136 nan 4.420 nan 0.000 0.276 274 P C -0.813 176.327 177.300 -0.267 0.000 1.264 274 P CA 0.290 62.879 63.100 -0.850 0.000 0.769 274 P CB 0.767 31.780 31.700 -1.145 0.000 0.840 275 E N 1.094 121.262 120.200 -0.054 0.000 2.653 275 E HA 0.055 4.405 4.350 0.001 0.000 0.218 275 E C -0.280 176.343 176.600 0.038 0.000 0.911 275 E CA 0.048 56.443 56.400 -0.007 0.000 1.355 275 E CB 0.625 30.333 29.700 0.014 0.000 1.314 275 E HN 0.583 nan 8.360 nan 0.000 0.686 276 D N -1.827 118.625 120.400 0.087 0.000 2.752 276 D HA 0.104 4.744 4.640 0.001 0.000 0.313 276 D C 0.004 176.382 176.300 0.131 0.000 1.225 276 D CA -0.575 53.481 54.000 0.092 0.000 0.976 276 D CB 0.239 41.091 40.800 0.087 0.000 1.443 276 D HN -0.308 nan 8.370 nan 0.000 0.515 277 D N -0.686 119.779 120.400 0.107 0.000 2.348 277 D HA -0.084 4.557 4.640 0.001 0.000 0.216 277 D C 1.324 177.700 176.300 0.127 0.000 0.970 277 D CA 1.127 55.194 54.000 0.111 0.000 0.889 277 D CB -0.023 40.823 40.800 0.077 0.000 0.912 277 D HN 0.399 nan 8.370 nan 0.000 0.524 278 S N -0.564 115.216 115.700 0.133 0.000 2.603 278 S HA -0.083 4.387 4.470 0.001 0.000 0.220 278 S C 0.623 175.302 174.600 0.132 0.000 0.967 278 S CA -0.720 57.547 58.200 0.111 0.000 0.920 278 S CB -0.377 62.876 63.200 0.088 0.000 0.773 278 S HN 0.287 nan 8.310 nan 0.000 0.529 279 W N 2.237 123.550 121.300 0.022 0.000 2.251 279 W HA 0.372 5.033 4.660 0.001 0.000 0.327 279 W C 0.990 177.507 176.519 -0.003 0.000 1.361 279 W CA 1.179 58.531 57.345 0.011 0.000 1.234 279 W CB 0.064 29.534 29.460 0.017 0.000 1.212 279 W HN 0.552 nan 8.180 nan 0.000 0.557 280 G N 3.511 111.903 108.800 -0.679 0.000 2.159 280 G HA2 -0.203 3.757 3.960 0.001 0.000 0.256 280 G HA3 -0.203 3.757 3.960 0.001 0.000 0.256 280 G C 0.226 175.001 174.900 -0.208 0.000 0.977 280 G CA 0.120 44.932 45.100 -0.480 0.000 0.652 280 G HN 1.136 nan 8.290 nan 0.000 0.531 281 A N -0.110 122.629 122.820 -0.135 0.000 2.498 281 A HA 0.492 4.812 4.320 0.001 0.000 0.239 281 A C 0.519 178.101 177.584 -0.004 0.000 1.068 281 A CA 0.750 52.773 52.037 -0.024 0.000 0.766 281 A CB 0.356 19.366 19.000 0.017 0.000 1.003 281 A HN 0.386 nan 8.150 nan 0.000 0.497 282 D N 0.771 121.232 120.400 0.102 0.000 2.348 282 D HA 0.404 5.044 4.640 0.001 0.000 0.249 282 D C -0.218 176.219 176.300 0.229 0.000 1.110 282 D CA -0.194 53.910 54.000 0.173 0.000 0.967 282 D CB 1.292 42.261 40.800 0.283 0.000 1.139 282 D HN 0.214 nan 8.370 nan 0.000 0.466 283 V N 4.266 124.286 119.914 0.176 0.000 2.488 283 V HA 0.131 4.251 4.120 0.001 0.000 0.277 283 V C -1.332 174.672 176.094 -0.151 0.000 1.046 283 V CA -1.059 61.302 62.300 0.102 0.000 0.986 283 V CB 1.199 33.176 31.823 0.256 0.000 0.989 283 V HN 0.575 nan 8.190 nan 0.000 0.475 284 P HA -0.196 nan 4.420 nan 0.000 0.217 284 P C 1.412 178.260 177.300 -0.753 0.000 1.148 284 P CA 1.181 63.551 63.100 -1.217 0.000 0.834 284 P CB 0.168 31.494 31.700 -0.622 0.000 0.783 285 E N -1.365 118.572 120.200 -0.438 0.000 2.338 285 E HA -0.113 4.238 4.350 0.001 0.000 0.197 285 E C 1.076 177.353 176.600 -0.537 0.000 1.007 285 E CA 1.062 57.168 56.400 -0.489 0.000 0.849 285 E CB -0.891 28.457 29.700 -0.586 0.000 0.774 285 E HN 0.357 nan 8.360 nan 0.000 0.506 286 F N 0.057 119.929 119.950 -0.130 0.000 2.678 286 F HA 0.170 4.698 4.527 0.000 0.000 0.305 286 F C 0.267 176.160 175.800 0.156 0.000 1.090 286 F CA -0.729 57.281 58.000 0.017 0.000 1.272 286 F CB 0.110 39.133 39.000 0.039 0.000 1.060 286 F HN -0.213 nan 8.300 nan 0.000 0.576 287 Y N 1.268 121.648 120.300 0.135 0.000 2.702 287 Y HA 0.271 4.822 4.550 0.000 0.000 0.336 287 Y C 1.250 177.197 175.900 0.078 0.000 1.235 287 Y CA -0.721 57.449 58.100 0.116 0.000 1.492 287 Y CB -0.332 38.177 38.460 0.082 0.000 1.308 287 Y HN 0.032 nan 8.280 nan 0.000 0.589 288 G N 3.014 111.947 108.800 0.222 0.000 2.544 288 G HA2 0.275 4.236 3.960 0.001 0.000 0.242 288 G HA3 0.275 4.236 3.960 0.001 0.000 0.242 288 G C -0.643 174.241 174.900 -0.027 0.000 1.247 288 G CA -0.814 44.203 45.100 -0.140 0.000 0.840 288 G HN 0.541 nan 8.290 nan 0.000 0.578 289 K N 0.528 120.829 120.400 -0.166 0.000 2.235 289 K HA 0.356 4.677 4.320 0.001 0.000 0.266 289 K C -1.009 175.644 176.600 0.088 0.000 0.980 289 K CA -0.681 55.614 56.287 0.014 0.000 0.849 289 K CB 2.173 34.686 32.500 0.021 0.000 1.098 289 K HN 0.253 nan 8.250 nan 0.000 0.445 290 L N 2.358 123.733 121.223 0.253 0.000 2.272 290 L HA 0.318 4.658 4.340 0.001 0.000 0.289 290 L C -0.807 176.160 176.870 0.162 0.000 1.032 290 L CA 0.239 55.260 54.840 0.301 0.000 0.810 290 L CB 1.687 43.915 42.059 0.283 0.000 1.205 290 L HN 0.510 nan 8.230 nan 0.000 0.422 291 T N 3.344 117.985 114.554 0.146 0.000 2.779 291 T HA 0.556 4.906 4.350 0.001 0.000 0.280 291 T C -0.452 174.303 174.700 0.092 0.000 0.987 291 T CA -0.366 61.795 62.100 0.101 0.000 0.966 291 T CB 1.056 69.979 68.868 0.093 0.000 0.933 291 T HN 0.650 nan 8.240 nan 0.000 0.442 292 T N 4.131 118.724 114.554 0.066 0.000 2.824 292 T HA 0.581 4.931 4.350 0.001 0.000 0.282 292 T C -0.212 174.511 174.700 0.039 0.000 0.993 292 T CA -0.608 61.522 62.100 0.051 0.000 0.967 292 T CB 0.752 69.644 68.868 0.041 0.000 0.960 292 T HN 0.441 nan 8.240 nan 0.000 0.441 293 I N 2.518 123.108 120.570 0.034 0.000 2.382 293 I HA 0.569 4.739 4.170 0.001 0.000 0.285 293 I C 0.532 176.661 176.117 0.019 0.000 1.007 293 I CA -1.018 60.297 61.300 0.025 0.000 1.142 293 I CB 1.133 39.147 38.000 0.023 0.000 1.289 293 I HN 0.630 nan 8.210 nan 0.000 0.453 294 R N 4.448 124.957 120.500 0.016 0.000 2.239 294 R HA 0.697 5.037 4.340 0.001 0.000 0.332 294 R C 0.816 177.122 176.300 0.010 0.000 0.988 294 R CA 0.002 56.109 56.100 0.012 0.000 0.859 294 R CB 0.525 30.831 30.300 0.010 0.000 1.148 294 R HN 1.035 nan 8.270 nan 0.000 0.482 295 G N 1.279 110.084 108.800 0.008 0.000 2.793 295 G HA2 -0.374 3.587 3.960 0.001 0.000 0.334 295 G HA3 -0.374 3.587 3.960 0.001 0.000 0.334 295 G C 1.556 176.460 174.900 0.007 0.000 1.186 295 G CA 1.339 46.443 45.100 0.007 0.000 0.960 295 G HN 1.142 nan 8.290 nan 0.000 0.562 296 S N 1.183 116.887 115.700 0.007 0.000 2.497 296 S HA 0.267 4.737 4.470 0.001 0.000 0.218 296 S C 0.249 174.854 174.600 0.008 0.000 1.023 296 S CA 0.715 58.918 58.200 0.006 0.000 0.913 296 S CB 0.198 63.401 63.200 0.005 0.000 0.800 296 S HN 0.608 nan 8.310 nan 0.000 0.505 297 D N 2.101 122.506 120.400 0.009 0.000 2.264 297 D HA 0.349 4.989 4.640 0.001 0.000 0.250 297 D C -0.241 176.068 176.300 0.014 0.000 1.113 297 D CA 0.115 54.122 54.000 0.011 0.000 0.871 297 D CB 0.848 41.654 40.800 0.010 0.000 1.167 297 D HN 0.021 nan 8.370 nan 0.000 0.447 298 K N 1.964 122.373 120.400 0.016 0.000 2.450 298 K HA 0.327 4.647 4.320 0.001 0.000 0.257 298 K C -1.051 175.562 176.600 0.023 0.000 0.953 298 K CA -0.864 55.435 56.287 0.021 0.000 0.844 298 K CB 0.937 33.449 32.500 0.019 0.000 1.103 298 K HN 0.271 nan 8.250 nan 0.000 0.429 299 K N 2.732 123.150 120.400 0.029 0.000 2.292 299 K HA 0.342 4.662 4.320 0.001 0.000 0.257 299 K C -1.343 175.282 176.600 0.041 0.000 0.940 299 K CA -0.462 55.843 56.287 0.031 0.000 0.811 299 K CB 1.922 34.439 32.500 0.028 0.000 1.120 299 K HN 0.473 nan 8.250 nan 0.000 0.428 300 T N 3.246 117.825 114.554 0.041 0.000 2.779 300 T HA 0.268 4.618 4.350 0.001 0.000 0.280 300 T C -1.214 173.519 174.700 0.055 0.000 0.987 300 T CA -0.531 61.601 62.100 0.053 0.000 0.966 300 T CB 1.221 70.116 68.868 0.046 0.000 0.933 300 T HN 0.605 nan 8.240 nan 0.000 0.442 301 E N 1.497 121.741 120.200 0.074 0.000 2.248 301 E HA 0.378 4.729 4.350 0.001 0.000 0.267 301 E C -0.826 175.838 176.600 0.106 0.000 0.877 301 E CA -0.636 55.810 56.400 0.078 0.000 0.759 301 E CB 1.403 31.146 29.700 0.073 0.000 1.182 301 E HN 0.422 nan 8.360 nan 0.000 0.418 302 T N 4.199 118.816 114.554 0.105 0.000 2.761 302 T HA 0.248 4.598 4.350 0.001 0.000 0.296 302 T C 0.047 174.837 174.700 0.149 0.000 0.934 302 T CA -0.339 61.849 62.100 0.147 0.000 1.091 302 T CB 0.048 69.009 68.868 0.154 0.000 0.896 302 T HN 0.249 nan 8.240 nan 0.000 0.515 303 I N 6.562 127.235 120.570 0.172 0.000 2.297 303 I HA 0.291 4.461 4.170 0.001 0.000 0.291 303 I C -2.253 173.774 176.117 -0.149 0.000 1.033 303 I CA -3.530 57.812 61.300 0.069 0.000 1.253 303 I CB 0.562 38.651 38.000 0.148 0.000 1.396 303 I HN 0.276 nan 8.210 nan 0.000 0.476 304 P HA 0.094 nan 4.420 nan 0.000 0.267 304 P C -0.212 176.706 177.300 -0.636 0.000 1.205 304 P CA 0.098 62.556 63.100 -1.069 0.000 0.765 304 P CB 0.435 31.780 31.700 -0.591 0.000 0.828 305 S N 1.722 117.029 115.700 -0.656 0.000 2.562 305 S HA 0.124 4.594 4.470 0.001 0.000 0.281 305 S C 0.454 174.964 174.600 -0.150 0.000 1.333 305 S CA -0.687 57.388 58.200 -0.209 0.000 1.052 305 S CB 0.186 63.370 63.200 -0.028 0.000 0.884 305 S HN 0.198 nan 8.310 nan 0.000 0.506 306 V N 3.860 123.715 119.914 -0.099 0.000 2.694 306 V HA -0.034 4.086 4.120 0.001 0.000 0.306 306 V C 0.665 176.748 176.094 -0.017 0.000 1.054 306 V CA -0.289 61.978 62.300 -0.055 0.000 1.161 306 V CB -0.244 31.549 31.823 -0.049 0.000 0.916 306 V HN 0.730 nan 8.190 nan 0.000 0.490 307 N N 2.912 121.617 118.700 0.008 0.000 2.412 307 N HA 0.224 4.964 4.740 0.001 0.000 0.254 307 N C 0.476 176.014 175.510 0.046 0.000 1.232 307 N CA 0.737 53.802 53.050 0.025 0.000 0.880 307 N CB 0.523 39.045 38.487 0.057 0.000 1.076 307 N HN 0.926 nan 8.380 nan 0.000 0.458 308 G N -0.067 108.731 108.800 -0.003 0.000 2.491 308 G HA2 0.307 4.267 3.960 0.001 0.000 0.242 308 G HA3 0.307 4.267 3.960 0.001 0.000 0.242 308 G C -0.198 174.772 174.900 0.116 0.000 1.266 308 G CA -0.304 44.800 45.100 0.006 0.000 0.844 308 G HN 0.429 nan 8.290 nan 0.000 0.571 309 S N 1.100 116.938 115.700 0.231 0.000 2.359 309 S HA 0.248 4.718 4.470 0.001 0.000 0.148 309 S C 0.381 175.198 174.600 0.362 0.000 1.610 309 S CA -0.662 57.722 58.200 0.306 0.000 1.274 309 S CB -0.290 63.078 63.200 0.279 0.000 1.380 309 S HN 0.494 nan 8.310 nan 0.000 0.380 310 Y N 1.657 122.133 120.300 0.293 0.000 2.333 310 Y HA 0.023 4.573 4.550 0.000 0.000 0.290 310 Y C 1.924 177.875 175.900 0.086 0.000 1.144 310 Y CA 0.500 58.713 58.100 0.189 0.000 1.228 310 Y CB -0.537 38.077 38.460 0.256 0.000 0.985 310 Y HN 0.520 nan 8.280 nan 0.000 0.542 311 L N -0.828 120.537 121.223 0.238 0.000 2.129 311 L HA -0.297 4.044 4.340 0.001 0.000 0.212 311 L C 2.215 179.111 176.870 0.043 0.000 1.087 311 L CA 1.818 56.742 54.840 0.140 0.000 0.757 311 L CB -1.062 41.032 42.059 0.057 0.000 0.896 311 L HN 0.181 nan 8.230 nan 0.000 0.434 312 T N -1.252 113.240 114.554 -0.104 0.000 2.720 312 T HA -0.291 4.060 4.350 0.001 0.000 0.268 312 T C 1.650 176.042 174.700 -0.513 0.000 1.037 312 T CA 1.674 63.594 62.100 -0.298 0.000 1.144 312 T CB -0.450 68.196 68.868 -0.371 0.000 0.864 312 T HN 0.384 nan 8.240 nan 0.000 0.444 313 Y N 0.598 120.338 120.300 -0.933 0.000 2.114 313 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 313 Y C 2.057 177.722 175.900 -0.391 0.000 1.165 313 Y CA 1.387 58.968 58.100 -0.865 0.000 1.148 313 Y CB -0.395 37.589 38.460 -0.794 0.000 0.972 313 Y HN 0.211 nan 8.280 nan 0.000 0.504 314 Y N 0.048 120.365 120.300 0.028 0.000 2.337 314 Y HA -0.038 4.513 4.550 0.001 0.000 0.293 314 Y C 2.460 178.421 175.900 0.100 0.000 1.123 314 Y CA 1.218 59.350 58.100 0.052 0.000 1.201 314 Y CB -0.344 38.135 38.460 0.032 0.000 1.011 314 Y HN 0.034 nan 8.280 nan 0.000 0.545 315 R N -0.056 120.541 120.500 0.162 0.000 2.096 315 R HA -0.160 4.180 4.340 0.001 0.000 0.235 315 R C 2.027 178.332 176.300 0.008 0.000 1.127 315 R CA 1.507 57.665 56.100 0.097 0.000 0.968 315 R CB -0.168 30.159 30.300 0.044 0.000 0.861 315 R HN 0.219 nan 8.270 nan 0.000 0.440 316 K N 0.292 120.639 120.400 -0.088 0.000 2.062 316 K HA -0.012 4.308 4.320 0.001 0.000 0.205 316 K C 1.998 178.515 176.600 -0.139 0.000 1.051 316 K CA 0.834 57.047 56.287 -0.123 0.000 0.941 316 K CB 0.057 32.459 32.500 -0.165 0.000 0.719 316 K HN 0.022 nan 8.250 nan 0.000 0.440 317 I N 1.195 121.644 120.570 -0.202 0.000 2.208 317 I HA -0.282 3.889 4.170 0.001 0.000 0.245 317 I C 2.351 178.467 176.117 -0.001 0.000 1.097 317 I CA 1.516 62.740 61.300 -0.126 0.000 1.363 317 I CB -1.201 36.753 38.000 -0.078 0.000 1.051 317 I HN 0.155 nan 8.210 nan 0.000 0.413 318 A N 0.567 123.431 122.820 0.073 0.000 1.908 318 A HA -0.228 4.092 4.320 0.001 0.000 0.218 318 A C 2.208 179.742 177.584 -0.084 0.000 1.181 318 A CA 1.771 53.768 52.037 -0.067 0.000 0.627 318 A CB -0.644 18.247 19.000 -0.181 0.000 0.818 318 A HN 0.521 nan 8.150 nan 0.000 0.445 319 E N -0.177 119.987 120.200 -0.061 0.000 2.150 319 E HA -0.087 4.263 4.350 0.001 0.000 0.193 319 E C 2.239 178.802 176.600 -0.063 0.000 0.985 319 E CA 1.092 57.458 56.400 -0.056 0.000 0.814 319 E CB -0.118 29.559 29.700 -0.038 0.000 0.752 319 E HN 0.597 nan 8.360 nan 0.000 0.466 320 S N 0.888 116.541 115.700 -0.080 0.000 2.368 320 S HA -0.106 4.364 4.470 0.001 0.000 0.224 320 S C 2.038 176.561 174.600 -0.129 0.000 1.029 320 S CA 0.751 58.894 58.200 -0.097 0.000 0.988 320 S CB -0.109 63.021 63.200 -0.116 0.000 0.838 320 S HN 0.187 nan 8.310 nan 0.000 0.462 321 I N 0.918 121.396 120.570 -0.153 0.000 2.202 321 I HA -0.153 4.017 4.170 0.001 0.000 0.242 321 I C 2.715 178.788 176.117 -0.072 0.000 1.091 321 I CA 1.103 62.298 61.300 -0.176 0.000 1.368 321 I CB -0.138 37.789 38.000 -0.121 0.000 1.058 321 I HN 0.126 nan 8.210 nan 0.000 0.410 322 R N 0.211 120.672 120.500 -0.065 0.000 2.112 322 R HA 0.042 4.382 4.340 0.001 0.000 0.216 322 R C 1.623 177.902 176.300 -0.035 0.000 1.080 322 R CA 0.942 57.015 56.100 -0.046 0.000 0.996 322 R CB -0.172 30.090 30.300 -0.064 0.000 0.902 322 R HN 0.344 nan 8.270 nan 0.000 0.449 323 E N -1.019 119.157 120.200 -0.039 0.000 2.511 323 E HA 0.137 4.487 4.350 0.001 0.000 0.209 323 E C 0.628 177.213 176.600 -0.025 0.000 0.986 323 E CA 0.423 56.806 56.400 -0.028 0.000 0.974 323 E CB 1.079 30.763 29.700 -0.027 0.000 1.030 323 E HN 0.438 nan 8.360 nan 0.000 0.490 324 G N 1.963 110.743 108.800 -0.034 0.000 2.184 324 G HA2 -0.352 3.608 3.960 0.001 0.000 0.264 324 G HA3 -0.352 3.608 3.960 0.001 0.000 0.264 324 G C 0.657 175.543 174.900 -0.024 0.000 0.975 324 G CA 0.360 45.443 45.100 -0.028 0.000 0.642 324 G HN 0.495 nan 8.290 nan 0.000 0.536 325 A N 0.144 122.949 122.820 -0.025 0.000 2.583 325 A HA 0.606 4.927 4.320 0.001 0.000 0.231 325 A C 1.302 178.875 177.584 -0.017 0.000 1.065 325 A CA 1.183 53.211 52.037 -0.016 0.000 0.760 325 A CB 0.059 19.049 19.000 -0.016 0.000 1.001 325 A HN 2.204 nan 8.150 nan 0.000 0.509 326 A N 1.587 124.407 122.820 -0.001 0.000 2.483 326 A HA 0.454 4.774 4.320 0.001 0.000 0.238 326 A C 0.422 178.009 177.584 0.005 0.000 1.070 326 A CA -0.210 51.832 52.037 0.008 0.000 0.770 326 A CB -0.172 18.843 19.000 0.025 0.000 1.008 326 A HN 0.842 nan 8.150 nan 0.000 0.497 327 L N 3.439 124.665 121.223 0.005 0.000 2.461 327 L HA 0.154 4.494 4.340 0.001 0.000 0.272 327 L C -0.686 176.203 176.870 0.031 0.000 1.197 327 L CA -1.275 53.559 54.840 -0.010 0.000 0.836 327 L CB 0.784 42.846 42.059 0.005 0.000 1.105 327 L HN 0.674 nan 8.230 nan 0.000 0.477 328 P HA -0.073 nan 4.420 nan 0.000 0.218 328 P C -0.006 177.466 177.300 0.287 0.000 1.149 328 P CA 1.023 64.201 63.100 0.130 0.000 0.817 328 P CB 0.361 31.999 31.700 -0.103 0.000 0.785 329 V N -0.224 119.834 119.914 0.240 0.000 2.760 329 V HA 0.345 4.465 4.120 0.001 0.000 0.309 329 V C 0.193 176.398 176.094 0.185 0.000 1.077 329 V CA -0.626 61.831 62.300 0.262 0.000 0.910 329 V CB 1.988 34.046 31.823 0.392 0.000 1.008 329 V HN 0.141 nan 8.190 nan 0.000 0.424 330 T N 0.881 115.523 114.554 0.146 0.000 2.952 330 T HA 0.714 5.065 4.350 0.001 0.000 0.286 330 T C 1.191 175.962 174.700 0.118 0.000 1.024 330 T CA 0.090 62.257 62.100 0.112 0.000 1.029 330 T CB 2.025 70.944 68.868 0.085 0.000 1.094 330 T HN 0.861 nan 8.240 nan 0.000 0.515 331 A N 0.439 123.319 122.820 0.099 0.000 1.902 331 A HA -0.049 4.272 4.320 0.001 0.000 0.217 331 A C 2.225 179.863 177.584 0.089 0.000 1.181 331 A CA 1.941 54.036 52.037 0.097 0.000 0.623 331 A CB -1.211 17.835 19.000 0.077 0.000 0.818 331 A HN 0.938 nan 8.150 nan 0.000 0.443 332 E N 0.435 120.679 120.200 0.074 0.000 2.070 332 E HA -0.214 4.136 4.350 0.001 0.000 0.197 332 E C 1.864 178.501 176.600 0.061 0.000 1.004 332 E CA 2.054 58.491 56.400 0.062 0.000 0.805 332 E CB -0.362 29.370 29.700 0.053 0.000 0.744 332 E HN 0.736 nan 8.360 nan 0.000 0.451 333 E N -0.937 119.304 120.200 0.068 0.000 2.077 333 E HA -0.112 4.239 4.350 0.001 0.000 0.193 333 E C 2.079 178.705 176.600 0.044 0.000 0.989 333 E CA 0.921 57.351 56.400 0.050 0.000 0.800 333 E CB -0.419 29.317 29.700 0.060 0.000 0.746 333 E HN 0.423 nan 8.360 nan 0.000 0.452 334 G N 1.431 110.296 108.800 0.109 0.000 2.446 334 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 334 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 334 G C 1.607 176.579 174.900 0.120 0.000 1.168 334 G CA 0.837 46.037 45.100 0.167 0.000 0.771 334 G HN 0.136 nan 8.290 nan 0.000 0.551 335 I N 0.920 121.547 120.570 0.095 0.000 2.286 335 I HA -0.162 4.008 4.170 0.001 0.000 0.248 335 I C 2.437 178.584 176.117 0.051 0.000 1.115 335 I CA 0.685 62.032 61.300 0.078 0.000 1.392 335 I CB -0.188 37.853 38.000 0.069 0.000 1.065 335 I HN 0.068 nan 8.210 nan 0.000 0.418 336 N N 0.436 119.158 118.700 0.036 0.000 2.223 336 N HA -0.124 4.616 4.740 0.001 0.000 0.185 336 N C 1.922 177.428 175.510 -0.007 0.000 1.016 336 N CA 1.086 54.145 53.050 0.014 0.000 0.863 336 N CB -0.352 38.144 38.487 0.013 0.000 0.983 336 N HN 0.173 nan 8.380 nan 0.000 0.429 337 V N 1.658 121.561 119.914 -0.018 0.000 2.295 337 V HA -0.193 3.928 4.120 0.001 0.000 0.246 337 V C 2.209 178.281 176.094 -0.036 0.000 1.049 337 V CA 1.099 63.370 62.300 -0.048 0.000 1.024 337 V CB -0.357 31.431 31.823 -0.057 0.000 0.648 337 V HN 0.195 nan 8.190 nan 0.000 0.447 338 I N -0.140 120.440 120.570 0.017 0.000 2.286 338 I HA -0.163 4.007 4.170 0.001 0.000 0.248 338 I C 2.609 178.723 176.117 -0.005 0.000 1.115 338 I CA 1.432 62.748 61.300 0.027 0.000 1.392 338 I CB -1.391 36.669 38.000 0.099 0.000 1.065 338 I HN 0.321 nan 8.210 nan 0.000 0.418 339 R N 0.281 120.782 120.500 0.001 0.000 2.091 339 R HA -0.148 4.192 4.340 0.001 0.000 0.238 339 R C 2.181 178.461 176.300 -0.034 0.000 1.136 339 R CA 1.220 57.315 56.100 -0.008 0.000 0.959 339 R CB -0.170 30.129 30.300 -0.001 0.000 0.856 339 R HN 0.276 nan 8.270 nan 0.000 0.437 340 I N 0.781 121.321 120.570 -0.050 0.000 2.286 340 I HA -0.205 3.965 4.170 0.001 0.000 0.245 340 I C 2.376 178.430 176.117 -0.104 0.000 1.104 340 I CA 1.187 62.447 61.300 -0.067 0.000 1.397 340 I CB -0.795 37.167 38.000 -0.063 0.000 1.072 340 I HN 0.145 nan 8.210 nan 0.000 0.417 341 I N 0.730 121.207 120.570 -0.155 0.000 2.226 341 I HA -0.288 3.882 4.170 0.001 0.000 0.245 341 I C 2.454 178.456 176.117 -0.192 0.000 1.100 341 I CA 1.401 62.542 61.300 -0.265 0.000 1.374 341 I CB -0.294 37.428 38.000 -0.464 0.000 1.057 341 I HN 0.270 nan 8.210 nan 0.000 0.413 342 E N 0.715 120.852 120.200 -0.105 0.000 2.106 342 E HA -0.186 4.164 4.350 0.001 0.000 0.192 342 E C 2.327 178.908 176.600 -0.032 0.000 0.984 342 E CA 1.186 57.560 56.400 -0.042 0.000 0.806 342 E CB -0.125 29.576 29.700 0.001 0.000 0.750 342 E HN 0.512 nan 8.360 nan 0.000 0.458 343 A N 1.465 124.263 122.820 -0.037 0.000 1.930 343 A HA -0.058 4.262 4.320 0.001 0.000 0.217 343 A C 2.385 179.956 177.584 -0.022 0.000 1.175 343 A CA 1.456 53.478 52.037 -0.025 0.000 0.627 343 A CB -0.509 18.474 19.000 -0.028 0.000 0.815 343 A HN 0.282 nan 8.150 nan 0.000 0.443 344 A N -0.194 122.603 122.820 -0.038 0.000 1.883 344 A HA -0.184 4.136 4.320 0.001 0.000 0.217 344 A C 2.264 179.845 177.584 -0.004 0.000 1.186 344 A CA 1.974 53.998 52.037 -0.021 0.000 0.624 344 A CB -0.585 18.380 19.000 -0.057 0.000 0.822 344 A HN 0.546 nan 8.150 nan 0.000 0.444 345 M N -1.511 118.074 119.600 -0.024 0.000 2.132 345 M HA -0.139 4.341 4.480 0.001 0.000 0.263 345 M C 2.177 178.487 176.300 0.018 0.000 1.065 345 M CA 1.903 57.205 55.300 0.002 0.000 1.122 345 M CB -0.305 32.294 32.600 -0.002 0.000 1.365 345 M HN 0.494 nan 8.290 nan 0.000 0.411 346 E N 0.258 120.464 120.200 0.010 0.000 2.072 346 E HA -0.149 4.202 4.350 0.001 0.000 0.191 346 E C 2.077 178.687 176.600 0.017 0.000 0.985 346 E CA 1.656 58.063 56.400 0.013 0.000 0.801 346 E CB -0.145 29.559 29.700 0.007 0.000 0.750 346 E HN 0.295 nan 8.360 nan 0.000 0.452 347 S N -0.843 114.867 115.700 0.017 0.000 2.359 347 S HA -0.211 4.260 4.470 0.001 0.000 0.224 347 S C 2.163 176.784 174.600 0.036 0.000 1.035 347 S CA 1.858 60.073 58.200 0.025 0.000 1.018 347 S CB -0.728 62.490 63.200 0.030 0.000 0.876 347 S HN 0.339 nan 8.310 nan 0.000 0.448 348 S N 0.420 116.147 115.700 0.045 0.000 2.356 348 S HA -0.081 4.389 4.470 0.001 0.000 0.223 348 S C 1.965 176.590 174.600 0.042 0.000 1.032 348 S CA 1.768 60.002 58.200 0.056 0.000 1.005 348 S CB -0.462 62.782 63.200 0.074 0.000 0.867 348 S HN 0.636 nan 8.310 nan 0.000 0.449 349 K N 0.341 120.762 120.400 0.035 0.000 2.057 349 K HA -0.038 4.282 4.320 0.001 0.000 0.207 349 K C 1.627 178.240 176.600 0.021 0.000 1.049 349 K CA 1.436 57.740 56.287 0.028 0.000 0.931 349 K CB -0.014 32.502 32.500 0.026 0.000 0.714 349 K HN 0.210 nan 8.250 nan 0.000 0.440 350 E N 0.672 120.884 120.200 0.020 0.000 2.478 350 E HA -0.022 4.328 4.350 0.001 0.000 0.194 350 E C -0.290 176.319 176.600 0.015 0.000 1.045 350 E CA 0.246 56.655 56.400 0.015 0.000 0.868 350 E CB 0.475 30.182 29.700 0.013 0.000 0.885 350 E HN 0.157 nan 8.360 nan 0.000 0.505 351 K N 0.629 121.041 120.400 0.020 0.000 3.096 351 K HA -0.225 4.096 4.320 0.001 0.000 0.266 351 K C 0.141 176.752 176.600 0.017 0.000 1.043 351 K CA 0.749 57.047 56.287 0.019 0.000 0.758 351 K CB -1.877 30.631 32.500 0.014 0.000 1.260 351 K HN 0.481 nan 8.250 nan 0.000 0.481 352 R N -2.883 117.628 120.500 0.019 0.000 2.752 352 R HA 0.460 4.800 4.340 0.001 0.000 0.271 352 R C -0.859 175.452 176.300 0.017 0.000 1.026 352 R CA -1.006 55.103 56.100 0.015 0.000 0.901 352 R CB 0.564 30.870 30.300 0.010 0.000 1.243 352 R HN -0.138 nan 8.270 nan 0.000 0.463 353 T N 2.002 116.564 114.554 0.014 0.000 2.870 353 T HA 0.250 4.600 4.350 0.001 0.000 0.300 353 T C 0.151 174.854 174.700 0.004 0.000 0.989 353 T CA -0.111 61.996 62.100 0.011 0.000 1.139 353 T CB 0.214 69.087 68.868 0.009 0.000 0.920 353 T HN 0.226 nan 8.240 nan 0.000 0.537 354 I N 4.102 124.672 120.570 0.000 0.000 2.307 354 I HA 0.316 4.486 4.170 0.001 0.000 0.289 354 I C 0.317 176.424 176.117 -0.016 0.000 1.021 354 I CA -0.638 60.658 61.300 -0.006 0.000 1.224 354 I CB 0.724 38.720 38.000 -0.006 0.000 1.376 354 I HN 0.639 nan 8.210 nan 0.000 0.470 355 M N 6.519 126.110 119.600 -0.016 0.000 2.255 355 M HA 0.449 4.929 4.480 0.001 0.000 0.336 355 M C -0.805 175.479 176.300 -0.026 0.000 1.135 355 M CA 0.052 55.338 55.300 -0.024 0.000 1.145 355 M CB 1.002 33.591 32.600 -0.018 0.000 1.473 355 M HN 0.335 nan 8.290 nan 0.000 0.462 356 L N 2.213 123.415 121.223 -0.035 0.000 2.381 356 L HA 0.584 4.924 4.340 0.001 0.000 0.274 356 L C 0.158 177.013 176.870 -0.025 0.000 0.988 356 L CA -0.774 54.047 54.840 -0.031 0.000 0.824 356 L CB 1.393 43.425 42.059 -0.044 0.000 1.263 356 L HN 0.761 nan 8.230 nan 0.000 0.410 357 E N 0.000 120.191 120.200 -0.015 0.000 2.725 357 E HA 0.000 4.350 4.350 0.001 0.000 0.291 357 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 357 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440