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 2pp9_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.077 52.037 0.066 0.000 0.836 4 A CB 0.000 19.072 19.000 0.120 0.000 0.831 5 T N -0.187 114.372 114.554 0.009 0.000 2.816 5 T HA 0.614 4.963 4.350 -0.000 0.000 0.282 5 T C 1.540 176.220 174.700 -0.033 0.000 0.993 5 T CA 0.285 62.380 62.100 -0.007 0.000 0.994 5 T CB 1.323 70.185 68.868 -0.009 0.000 1.025 5 T HN 2.010 nan 8.240 nan 0.000 0.529 6 A N 1.051 123.849 122.820 -0.037 0.000 1.908 6 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 6 A C 2.645 180.189 177.584 -0.067 0.000 1.181 6 A CA 2.046 54.047 52.037 -0.059 0.000 0.627 6 A CB -1.605 17.369 19.000 -0.043 0.000 0.818 6 A HN 1.246 nan 8.150 nan 0.000 0.445 7 A N -0.291 122.501 122.820 -0.047 0.000 1.877 7 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 7 A C 1.919 179.472 177.584 -0.051 0.000 1.186 7 A CA 1.788 53.799 52.037 -0.044 0.000 0.620 7 A CB -0.608 18.375 19.000 -0.030 0.000 0.822 7 A HN 0.631 nan 8.150 nan 0.000 0.443 8 E N -0.278 119.895 120.200 -0.045 0.000 2.058 8 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 8 E C 1.879 178.432 176.600 -0.078 0.000 0.997 8 E CA 1.483 57.858 56.400 -0.043 0.000 0.801 8 E CB -0.346 29.343 29.700 -0.018 0.000 0.746 8 E HN 0.713 nan 8.360 nan 0.000 0.450 9 I N 1.039 121.529 120.570 -0.133 0.000 2.226 9 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 9 I C 2.512 178.506 176.117 -0.206 0.000 1.100 9 I CA 0.979 62.121 61.300 -0.264 0.000 1.374 9 I CB -0.356 37.388 38.000 -0.426 0.000 1.057 9 I HN 0.095 nan 8.210 nan 0.000 0.413 10 A N 0.754 123.488 122.820 -0.143 0.000 1.978 10 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 10 A C 2.454 179.987 177.584 -0.085 0.000 1.170 10 A CA 1.821 53.794 52.037 -0.107 0.000 0.636 10 A CB -0.709 18.243 19.000 -0.080 0.000 0.810 10 A HN 0.450 nan 8.150 nan 0.000 0.448 11 A N -0.815 121.961 122.820 -0.073 0.000 2.167 11 A HA 0.349 4.669 4.320 -0.000 0.000 0.214 11 A C 0.981 178.534 177.584 -0.051 0.000 1.151 11 A CA -0.010 51.995 52.037 -0.053 0.000 0.735 11 A CB -0.385 18.591 19.000 -0.040 0.000 0.802 11 A HN 0.449 nan 8.150 nan 0.000 0.467 12 L N 1.443 122.626 121.223 -0.066 0.000 2.439 12 L HA 0.210 4.550 4.340 -0.000 0.000 0.269 12 L C -1.914 174.925 176.870 -0.050 0.000 1.179 12 L CA -1.854 52.957 54.840 -0.049 0.000 0.828 12 L CB 0.280 42.309 42.059 -0.050 0.000 1.106 12 L HN 0.128 nan 8.230 nan 0.000 0.467 13 P HA 0.150 nan 4.420 nan 0.000 0.269 13 P C -0.967 176.303 177.300 -0.050 0.000 1.209 13 P CA -0.332 62.743 63.100 -0.040 0.000 0.776 13 P CB 0.706 32.387 31.700 -0.032 0.000 0.876 14 R N 1.214 121.678 120.500 -0.060 0.000 2.532 14 R HA 0.465 4.805 4.340 -0.000 0.000 0.295 14 R C -0.062 176.186 176.300 -0.085 0.000 0.968 14 R CA -0.450 55.603 56.100 -0.078 0.000 0.916 14 R CB 1.176 31.427 30.300 -0.082 0.000 1.124 14 R HN 0.460 nan 8.270 nan 0.000 0.463 15 Q N 2.078 121.808 119.800 -0.116 0.000 2.290 15 Q HA 0.328 4.668 4.340 -0.000 0.000 0.269 15 Q C -1.270 174.602 176.000 -0.214 0.000 1.016 15 Q CA -1.012 54.710 55.803 -0.135 0.000 0.754 15 Q CB 1.330 30.001 28.738 -0.112 0.000 1.247 15 Q HN 0.183 nan 8.270 nan 0.000 0.451 16 K N 2.791 123.079 120.400 -0.186 0.000 2.312 16 K HA 0.355 4.675 4.320 -0.000 0.000 0.287 16 K C -1.514 174.931 176.600 -0.258 0.000 1.062 16 K CA -0.213 55.939 56.287 -0.225 0.000 0.934 16 K CB 1.042 33.458 32.500 -0.139 0.000 1.027 16 K HN 0.410 nan 8.250 nan 0.000 0.478 17 V N 4.265 123.932 119.914 -0.412 0.000 2.435 17 V HA 0.291 4.411 4.120 -0.000 0.000 0.290 17 V C -0.425 175.551 176.094 -0.197 0.000 1.030 17 V CA -0.875 61.191 62.300 -0.390 0.000 0.881 17 V CB 1.532 32.904 31.823 -0.752 0.000 0.983 17 V HN 0.720 nan 8.190 nan 0.000 0.445 18 E N 3.795 123.942 120.200 -0.088 0.000 2.130 18 E HA 0.455 4.805 4.350 -0.000 0.000 0.284 18 E C -0.516 176.134 176.600 0.083 0.000 1.018 18 E CA -0.073 56.334 56.400 0.012 0.000 0.817 18 E CB 0.994 30.710 29.700 0.025 0.000 1.078 18 E HN 0.492 nan 8.360 nan 0.000 0.396 19 L N 2.876 124.185 121.223 0.145 0.000 2.452 19 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 19 L C 0.116 177.111 176.870 0.210 0.000 1.188 19 L CA -0.529 54.446 54.840 0.225 0.000 0.821 19 L CB 0.505 42.698 42.059 0.224 0.000 1.102 19 L HN 0.341 nan 8.230 nan 0.000 0.470 20 V N -1.802 118.265 119.914 0.256 0.000 2.960 20 V HA 0.510 4.630 4.120 -0.000 0.000 0.315 20 V C -0.754 175.486 176.094 0.242 0.000 1.087 20 V CA -1.066 61.368 62.300 0.223 0.000 0.982 20 V CB 2.029 33.985 31.823 0.223 0.000 1.039 20 V HN 0.555 nan 8.190 nan 0.000 0.437 21 D N 3.433 123.971 120.400 0.231 0.000 2.389 21 D HA 0.378 5.018 4.640 -0.000 0.000 0.247 21 D C -2.501 173.961 176.300 0.270 0.000 1.128 21 D CA -1.079 53.057 54.000 0.227 0.000 0.884 21 D CB 1.092 42.005 40.800 0.188 0.000 1.194 21 D HN 0.522 nan 8.370 nan 0.000 0.441 22 P HA 0.034 nan 4.420 nan 0.000 0.268 22 P C -1.852 175.436 177.300 -0.020 0.000 1.208 22 P CA -0.813 62.350 63.100 0.105 0.000 0.777 22 P CB 0.139 31.856 31.700 0.029 0.000 0.875 23 P HA 0.064 nan 4.420 nan 0.000 0.257 23 P C -0.271 176.945 177.300 -0.140 0.000 1.281 23 P CA 0.229 63.179 63.100 -0.251 0.000 0.826 23 P CB 0.109 31.550 31.700 -0.432 0.000 1.237 24 F N 0.046 120.103 119.950 0.178 0.000 2.403 24 F HA 0.257 4.784 4.527 0.000 0.000 0.320 24 F C 1.115 176.994 175.800 0.131 0.000 1.176 24 F CA -0.503 57.582 58.000 0.141 0.000 1.206 24 F CB 0.453 39.520 39.000 0.112 0.000 1.235 24 F HN -0.353 nan 8.300 nan 0.000 0.565 25 V N 0.503 120.591 119.914 0.290 0.000 2.656 25 V HA 0.193 4.313 4.120 -0.000 0.000 0.307 25 V C -0.099 176.107 176.094 0.187 0.000 1.051 25 V CA -1.112 61.281 62.300 0.156 0.000 0.893 25 V CB 1.533 33.386 31.823 0.050 0.000 0.999 25 V HN 0.812 nan 8.190 nan 0.000 0.426 26 H N 2.863 122.073 119.070 0.234 0.000 2.998 26 H HA 0.359 4.915 4.556 -0.000 0.000 0.353 26 H C 0.272 175.782 175.328 0.303 0.000 1.099 26 H CA 0.053 56.241 56.048 0.233 0.000 1.393 26 H CB 0.814 30.713 29.762 0.229 0.000 1.343 26 H HN 0.817 nan 8.280 nan 0.000 0.609 27 A N 3.857 126.903 122.820 0.378 0.000 2.565 27 A HA 0.137 4.457 4.320 -0.000 0.000 0.237 27 A C 0.190 178.015 177.584 0.403 0.000 1.053 27 A CA 0.566 52.755 52.037 0.253 0.000 0.755 27 A CB -0.370 18.718 19.000 0.147 0.000 0.980 27 A HN 1.042 nan 8.150 nan 0.000 0.506 28 H N -0.426 118.741 119.070 0.163 0.000 2.981 28 H HA 0.661 5.217 4.556 -0.000 0.000 0.327 28 H C -1.047 174.357 175.328 0.127 0.000 1.342 28 H CA -0.293 55.862 56.048 0.179 0.000 1.123 28 H CB 0.756 30.605 29.762 0.144 0.000 1.851 28 H HN 0.785 nan 8.280 nan 0.000 0.531 29 S N 0.275 116.110 115.700 0.225 0.000 2.475 29 S HA 0.209 4.679 4.470 -0.000 0.000 0.298 29 S C 0.682 175.453 174.600 0.285 0.000 1.119 29 S CA -0.754 57.514 58.200 0.113 0.000 1.085 29 S CB 2.776 66.020 63.200 0.073 0.000 1.028 29 S HN 0.716 nan 8.310 nan 0.000 0.489 30 Q N 1.120 120.979 119.800 0.099 0.000 2.016 30 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 30 Q C 0.168 176.303 176.000 0.226 0.000 0.978 30 Q CA 1.126 56.996 55.803 0.111 0.000 0.833 30 Q CB -0.163 28.452 28.738 -0.205 0.000 0.895 30 Q HN 0.675 nan 8.270 nan 0.000 0.427 31 V N 1.614 121.566 119.914 0.064 0.000 2.530 31 V HA 0.258 4.378 4.120 -0.000 0.000 0.282 31 V C 0.060 176.065 176.094 -0.147 0.000 1.048 31 V CA -0.626 61.673 62.300 -0.002 0.000 0.997 31 V CB 0.956 32.755 31.823 -0.040 0.000 0.987 31 V HN 0.271 nan 8.190 nan 0.000 0.477 32 A N 4.888 127.464 122.820 -0.406 0.000 2.511 32 A HA 0.226 4.546 4.320 -0.000 0.000 0.242 32 A C 0.440 177.856 177.584 -0.280 0.000 1.069 32 A CA -0.158 51.470 52.037 -0.682 0.000 0.763 32 A CB -0.049 18.590 19.000 -0.602 0.000 1.001 32 A HN 0.857 nan 8.150 nan 0.000 0.498 33 E N 2.081 122.154 120.200 -0.211 0.000 2.046 33 E HA 0.470 4.820 4.350 -0.000 0.000 0.279 33 E C 0.672 177.221 176.600 -0.085 0.000 0.989 33 E CA 0.366 56.703 56.400 -0.105 0.000 0.798 33 E CB 0.690 30.353 29.700 -0.061 0.000 1.086 33 E HN 1.338 nan 8.360 nan 0.000 0.399 34 G N 2.705 111.463 108.800 -0.071 0.000 2.681 34 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 34 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 34 G C 0.276 175.146 174.900 -0.051 0.000 1.353 34 G CA -0.693 44.377 45.100 -0.051 0.000 0.872 34 G HN 0.700 nan 8.290 nan 0.000 0.557 35 G N -0.266 108.516 108.800 -0.031 0.000 2.563 35 G HA2 0.670 4.630 3.960 -0.000 0.000 0.283 35 G HA3 0.670 4.630 3.960 -0.000 0.000 0.283 35 G C -2.170 172.725 174.900 -0.008 0.000 1.309 35 G CA -0.274 44.815 45.100 -0.019 0.000 1.022 35 G HN 0.704 nan 8.290 nan 0.000 0.501 36 P HA 0.117 nan 4.420 nan 0.000 0.263 36 P C -0.384 176.950 177.300 0.057 0.000 1.175 36 P CA 0.553 63.680 63.100 0.044 0.000 0.761 36 P CB 0.412 32.160 31.700 0.080 0.000 0.794 37 K N 0.777 121.215 120.400 0.063 0.000 2.400 37 K HA 0.594 4.913 4.320 -0.000 0.000 0.246 37 K C -1.204 175.442 176.600 0.077 0.000 0.995 37 K CA -1.154 55.160 56.287 0.044 0.000 0.840 37 K CB 1.127 33.628 32.500 0.003 0.000 1.293 37 K HN -0.023 nan 8.250 nan 0.000 0.445 38 V N 2.022 121.944 119.914 0.015 0.000 2.353 38 V HA 0.120 4.240 4.120 -0.000 0.000 0.264 38 V C -0.342 175.703 176.094 -0.080 0.000 1.049 38 V CA -0.772 61.520 62.300 -0.013 0.000 0.896 38 V CB 0.986 32.759 31.823 -0.083 0.000 1.025 38 V HN 0.462 nan 8.190 nan 0.000 0.475 39 V N 5.455 125.309 119.914 -0.100 0.000 2.385 39 V HA 0.304 4.424 4.120 -0.000 0.000 0.269 39 V C 0.297 176.167 176.094 -0.374 0.000 1.043 39 V CA -0.545 61.613 62.300 -0.236 0.000 0.906 39 V CB 1.040 32.763 31.823 -0.166 0.000 0.995 39 V HN 0.875 nan 8.190 nan 0.000 0.467 40 E N 4.702 124.613 120.200 -0.481 0.000 2.156 40 E HA 0.606 4.956 4.350 -0.000 0.000 0.279 40 E C -1.322 174.914 176.600 -0.606 0.000 0.965 40 E CA -0.226 55.947 56.400 -0.378 0.000 0.789 40 E CB 1.519 31.089 29.700 -0.216 0.000 1.098 40 E HN 0.545 nan 8.360 nan 0.000 0.397 41 F N 0.549 120.456 119.950 -0.073 0.000 2.563 41 F HA 0.453 4.980 4.527 -0.000 0.000 0.316 41 F C 0.212 175.996 175.800 -0.026 0.000 1.076 41 F CA -0.777 57.188 58.000 -0.058 0.000 0.921 41 F CB 2.359 41.325 39.000 -0.056 0.000 1.209 41 F HN 0.156 nan 8.300 nan 0.000 0.462 42 T N 3.490 118.153 114.554 0.183 0.000 2.861 42 T HA 0.673 5.023 4.350 -0.000 0.000 0.287 42 T C -0.655 174.120 174.700 0.125 0.000 1.003 42 T CA -0.681 61.492 62.100 0.121 0.000 0.977 42 T CB 1.280 70.192 68.868 0.074 0.000 0.996 42 T HN 0.414 nan 8.240 nan 0.000 0.448 43 M N 2.787 122.456 119.600 0.114 0.000 2.267 43 M HA 0.440 4.920 4.480 -0.000 0.000 0.289 43 M C -1.113 175.265 176.300 0.130 0.000 1.043 43 M CA -0.963 54.413 55.300 0.127 0.000 0.928 43 M CB 2.499 35.178 32.600 0.132 0.000 1.613 43 M HN 0.250 nan 8.290 nan 0.000 0.450 44 V N 4.210 124.192 119.914 0.112 0.000 2.439 44 V HA 0.417 4.537 4.120 -0.000 0.000 0.282 44 V C 0.066 176.204 176.094 0.073 0.000 1.039 44 V CA -0.563 61.787 62.300 0.085 0.000 0.913 44 V CB 1.481 33.340 31.823 0.061 0.000 0.983 44 V HN 0.687 nan 8.190 nan 0.000 0.460 45 I N 4.705 125.287 120.570 0.020 0.000 2.416 45 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 45 I C 0.249 176.304 176.117 -0.104 0.000 1.051 45 I CA 0.081 61.312 61.300 -0.114 0.000 1.375 45 I CB 0.548 38.377 38.000 -0.285 0.000 1.407 45 I HN 0.526 nan 8.210 nan 0.000 0.516 46 E N 6.612 126.745 120.200 -0.113 0.000 2.155 46 E HA 0.279 4.629 4.350 -0.000 0.000 0.264 46 E C -0.876 175.662 176.600 -0.103 0.000 0.886 46 E CA -0.558 55.798 56.400 -0.072 0.000 0.752 46 E CB 1.482 31.167 29.700 -0.025 0.000 1.133 46 E HN 0.493 nan 8.360 nan 0.000 0.414 47 E N 3.150 123.308 120.200 -0.070 0.000 2.217 47 E HA 0.140 4.490 4.350 -0.000 0.000 0.279 47 E C -0.070 176.527 176.600 -0.006 0.000 1.068 47 E CA 0.032 56.408 56.400 -0.041 0.000 0.882 47 E CB 0.556 30.263 29.700 0.013 0.000 1.039 47 E HN 0.296 nan 8.360 nan 0.000 0.418 48 K N 1.915 122.305 120.400 -0.016 0.000 2.542 48 K HA 0.370 4.690 4.320 -0.000 0.000 0.259 48 K C -0.980 175.583 176.600 -0.063 0.000 0.932 48 K CA -1.052 55.223 56.287 -0.019 0.000 0.820 48 K CB 1.610 34.092 32.500 -0.029 0.000 1.345 48 K HN 0.042 nan 8.250 nan 0.000 0.432 49 K N 3.094 123.433 120.400 -0.101 0.000 2.379 49 K HA 0.215 4.535 4.320 -0.000 0.000 0.284 49 K C 0.190 176.690 176.600 -0.168 0.000 1.044 49 K CA -0.157 55.996 56.287 -0.224 0.000 0.974 49 K CB 0.187 32.545 32.500 -0.237 0.000 0.962 49 K HN 0.604 nan 8.250 nan 0.000 0.474 50 I N -1.021 119.425 120.570 -0.206 0.000 2.740 50 I HA 0.475 4.645 4.170 -0.000 0.000 0.303 50 I C -0.582 175.405 176.117 -0.217 0.000 1.044 50 I CA -1.318 59.879 61.300 -0.172 0.000 1.064 50 I CB 1.835 39.751 38.000 -0.140 0.000 1.249 50 I HN 0.081 nan 8.210 nan 0.000 0.433 51 V N 5.034 124.846 119.914 -0.170 0.000 2.427 51 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 51 V C 0.855 176.834 176.094 -0.192 0.000 1.034 51 V CA -0.345 61.848 62.300 -0.179 0.000 0.893 51 V CB 1.501 33.255 31.823 -0.115 0.000 0.982 51 V HN 0.820 nan 8.190 nan 0.000 0.452 52 I N 0.307 120.717 120.570 -0.267 0.000 4.082 52 I HA 0.485 4.655 4.170 -0.000 0.000 0.337 52 I C 0.015 176.044 176.117 -0.147 0.000 1.352 52 I CA -0.136 61.005 61.300 -0.265 0.000 1.097 52 I CB 0.605 38.279 38.000 -0.544 0.000 1.048 52 I HN 0.671 nan 8.210 nan 0.000 0.393 53 D N -1.348 118.987 120.400 -0.108 0.000 2.643 53 D HA 0.186 4.826 4.640 -0.000 0.000 0.283 53 D C -0.227 176.062 176.300 -0.017 0.000 1.242 53 D CA -0.543 53.446 54.000 -0.020 0.000 0.863 53 D CB 0.598 41.439 40.800 0.069 0.000 1.382 53 D HN -0.217 nan 8.370 nan 0.000 0.444 54 D N -0.467 119.935 120.400 0.004 0.000 2.264 54 D HA 0.063 4.703 4.640 -0.000 0.000 0.208 54 D C 1.778 178.084 176.300 0.011 0.000 0.966 54 D CA 1.501 55.503 54.000 0.004 0.000 0.864 54 D CB -0.263 40.543 40.800 0.010 0.000 0.933 54 D HN 0.510 nan 8.370 nan 0.000 0.499 55 A N -0.308 122.529 122.820 0.028 0.000 2.168 55 A HA 0.336 4.656 4.320 -0.000 0.000 0.215 55 A C 1.874 179.470 177.584 0.021 0.000 1.152 55 A CA 1.277 53.338 52.037 0.040 0.000 0.716 55 A CB -0.236 18.817 19.000 0.088 0.000 0.794 55 A HN 0.268 nan 8.150 nan 0.000 0.465 56 G N -1.719 107.077 108.800 -0.007 0.000 2.141 56 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.231 56 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.231 56 G C 0.308 175.173 174.900 -0.058 0.000 0.984 56 G CA 0.215 45.295 45.100 -0.034 0.000 0.660 56 G HN 0.597 nan 8.290 nan 0.000 0.525 57 T N 1.463 115.977 114.554 -0.067 0.000 2.908 57 T HA 0.353 4.703 4.350 -0.000 0.000 0.301 57 T C 0.366 174.922 174.700 -0.241 0.000 1.019 57 T CA 0.733 62.748 62.100 -0.142 0.000 1.152 57 T CB 1.025 69.727 68.868 -0.278 0.000 0.966 57 T HN 0.436 nan 8.240 nan 0.000 0.540 58 E N 1.620 121.692 120.200 -0.214 0.000 2.191 58 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 58 E C -0.889 175.525 176.600 -0.310 0.000 0.948 58 E CA -0.783 55.466 56.400 -0.253 0.000 0.802 58 E CB 1.868 31.453 29.700 -0.192 0.000 1.137 58 E HN 0.257 nan 8.360 nan 0.000 0.397 59 V N 2.704 122.380 119.914 -0.397 0.000 2.735 59 V HA 0.139 4.259 4.120 -0.000 0.000 0.310 59 V C -0.488 175.412 176.094 -0.324 0.000 1.061 59 V CA -0.826 61.249 62.300 -0.374 0.000 0.913 59 V CB 1.838 33.259 31.823 -0.671 0.000 1.005 59 V HN 0.693 nan 8.190 nan 0.000 0.428 60 H N 3.577 122.586 119.070 -0.101 0.000 3.109 60 H HA 0.415 4.971 4.556 -0.000 0.000 0.266 60 H C 0.446 175.692 175.328 -0.137 0.000 1.334 60 H CA 0.142 56.141 56.048 -0.083 0.000 1.456 60 H CB 0.811 30.558 29.762 -0.025 0.000 1.587 60 H HN 0.773 nan 8.280 nan 0.000 0.500 61 A N 3.927 126.700 122.820 -0.079 0.000 2.351 61 A HA 0.417 4.737 4.320 -0.000 0.000 0.257 61 A C 0.434 177.947 177.584 -0.120 0.000 1.087 61 A CA -0.387 51.603 52.037 -0.080 0.000 0.798 61 A CB 0.471 19.438 19.000 -0.055 0.000 1.033 61 A HN 0.707 nan 8.150 nan 0.000 0.488 62 M N 2.079 121.576 119.600 -0.172 0.000 2.018 62 M HA 0.462 4.942 4.480 -0.000 0.000 0.311 62 M C -0.257 175.877 176.300 -0.276 0.000 0.928 62 M CA 0.040 55.182 55.300 -0.264 0.000 0.911 62 M CB 1.620 34.013 32.600 -0.344 0.000 1.447 62 M HN 0.727 nan 8.290 nan 0.000 0.407 63 A N 3.222 125.899 122.820 -0.238 0.000 2.291 63 A HA 0.742 5.062 4.320 -0.000 0.000 0.311 63 A C -0.885 176.635 177.584 -0.106 0.000 1.224 63 A CA -0.533 51.429 52.037 -0.125 0.000 0.821 63 A CB 0.384 19.366 19.000 -0.028 0.000 1.172 63 A HN 0.656 nan 8.150 nan 0.000 0.494 64 F N 2.361 122.317 119.950 0.010 0.000 2.571 64 F HA 0.098 4.625 4.527 -0.000 0.000 0.384 64 F C 1.446 177.283 175.800 0.063 0.000 1.058 64 F CA 1.328 59.355 58.000 0.045 0.000 1.200 64 F CB -0.003 39.087 39.000 0.151 0.000 1.077 64 F HN 0.852 nan 8.300 nan 0.000 0.558 65 N N 2.101 120.942 118.700 0.235 0.000 2.741 65 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 65 N C 1.005 176.587 175.510 0.121 0.000 1.112 65 N CA 1.359 54.508 53.050 0.164 0.000 0.750 65 N CB -1.096 37.501 38.487 0.183 0.000 1.119 65 N HN 1.122 nan 8.380 nan 0.000 0.561 66 G N -2.533 106.320 108.800 0.088 0.000 2.184 66 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 66 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 66 G C 0.148 175.084 174.900 0.061 0.000 0.975 66 G CA 1.459 46.592 45.100 0.055 0.000 0.642 66 G HN 1.415 nan 8.290 nan 0.000 0.536 67 T N -2.687 111.924 114.554 0.094 0.000 2.908 67 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 67 T C -0.642 174.115 174.700 0.095 0.000 1.034 67 T CA -0.498 61.656 62.100 0.089 0.000 1.010 67 T CB 2.999 71.932 68.868 0.108 0.000 1.068 67 T HN 0.828 nan 8.240 nan 0.000 0.481 68 V N 4.000 123.954 119.914 0.068 0.000 2.376 68 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 68 V C -2.097 174.001 176.094 0.007 0.000 1.015 68 V CA -1.853 60.481 62.300 0.057 0.000 0.834 68 V CB 1.361 33.239 31.823 0.092 0.000 1.001 68 V HN 0.845 nan 8.190 nan 0.000 0.428 69 P HA 0.211 nan 4.420 nan 0.000 0.275 69 P C 0.406 177.790 177.300 0.139 0.000 1.266 69 P CA 0.017 63.133 63.100 0.027 0.000 0.793 69 P CB 0.878 32.563 31.700 -0.025 0.000 1.074 70 G N 0.764 109.689 108.800 0.208 0.000 2.630 70 G HA2 0.236 4.196 3.960 -0.000 0.000 0.236 70 G HA3 0.236 4.196 3.960 -0.000 0.000 0.236 70 G C -2.239 172.848 174.900 0.313 0.000 1.248 70 G CA -0.732 44.560 45.100 0.320 0.000 0.844 70 G HN 0.426 nan 8.290 nan 0.000 0.588 71 P HA 0.132 nan 4.420 nan 0.000 0.274 71 P C -0.369 177.039 177.300 0.180 0.000 1.237 71 P CA -0.653 62.605 63.100 0.264 0.000 0.793 71 P CB 1.163 32.996 31.700 0.221 0.000 0.977 72 L N 2.586 123.848 121.223 0.065 0.000 2.361 72 L HA 0.235 4.574 4.340 -0.000 0.000 0.278 72 L C 0.314 177.157 176.870 -0.045 0.000 1.113 72 L CA 0.276 55.018 54.840 -0.163 0.000 0.849 72 L CB -0.332 41.545 42.059 -0.303 0.000 1.155 72 L HN 0.301 nan 8.230 nan 0.000 0.452 73 M N 5.044 124.575 119.600 -0.116 0.000 2.209 73 M HA 0.416 4.896 4.480 -0.000 0.000 0.355 73 M C -0.941 175.324 176.300 -0.058 0.000 1.171 73 M CA -0.523 54.618 55.300 -0.265 0.000 1.069 73 M CB 1.507 33.600 32.600 -0.844 0.000 1.622 73 M HN 0.269 nan 8.290 nan 0.000 0.459 74 V N 4.916 124.988 119.914 0.263 0.000 2.409 74 V HA 0.677 4.797 4.120 -0.000 0.000 0.291 74 V C -0.205 176.032 176.094 0.238 0.000 1.020 74 V CA -0.702 61.625 62.300 0.046 0.000 0.848 74 V CB 1.537 33.128 31.823 -0.387 0.000 0.990 74 V HN 0.748 nan 8.190 nan 0.000 0.430 75 V N 1.978 121.929 119.914 0.062 0.000 3.156 75 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 75 V C -0.949 175.078 176.094 -0.111 0.000 1.208 75 V CA -0.857 61.489 62.300 0.075 0.000 1.063 75 V CB 2.274 34.140 31.823 0.072 0.000 1.098 75 V HN 0.820 nan 8.190 nan 0.000 0.452 76 H N -0.351 118.752 119.070 0.055 0.000 2.651 76 H HA 0.562 5.118 4.556 -0.000 0.000 0.353 76 H C -0.193 175.141 175.328 0.010 0.000 1.178 76 H CA -0.301 55.775 56.048 0.046 0.000 1.224 76 H CB 1.207 30.994 29.762 0.041 0.000 1.702 76 H HN 0.903 nan 8.280 nan 0.000 0.550 77 Q N 1.239 121.127 119.800 0.147 0.000 2.283 77 Q HA -0.108 4.232 4.340 -0.000 0.000 0.301 77 Q C -0.364 175.641 176.000 0.009 0.000 1.063 77 Q CA 0.673 56.515 55.803 0.065 0.000 0.952 77 Q CB 0.124 28.912 28.738 0.084 0.000 1.166 77 Q HN 0.729 nan 8.270 nan 0.000 0.381 78 D N 1.530 121.881 120.400 -0.082 0.000 2.911 78 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 78 D C -0.813 175.349 176.300 -0.231 0.000 1.041 78 D CA 1.148 55.046 54.000 -0.170 0.000 1.013 78 D CB -0.658 40.091 40.800 -0.085 0.000 1.093 78 D HN 0.613 nan 8.370 nan 0.000 0.431 79 D N -0.571 119.741 120.400 -0.147 0.000 2.361 79 D HA 0.186 4.826 4.640 -0.000 0.000 0.239 79 D C 0.431 176.523 176.300 -0.348 0.000 1.200 79 D CA 0.361 54.294 54.000 -0.113 0.000 0.915 79 D CB 0.218 41.011 40.800 -0.012 0.000 1.170 79 D HN 0.067 nan 8.370 nan 0.000 0.444 80 Y N 0.036 120.239 120.300 -0.161 0.000 2.360 80 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 80 Y C 0.291 175.979 175.900 -0.352 0.000 1.039 80 Y CA -0.778 57.159 58.100 -0.272 0.000 1.109 80 Y CB 1.202 39.547 38.460 -0.193 0.000 1.201 80 Y HN 0.123 nan 8.280 nan 0.000 0.458 81 L N 3.722 124.610 121.223 -0.559 0.000 2.264 81 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 81 L C -0.511 176.132 176.870 -0.378 0.000 1.044 81 L CA -0.354 54.177 54.840 -0.516 0.000 0.807 81 L CB 0.805 42.309 42.059 -0.925 0.000 1.192 81 L HN 0.719 nan 8.230 nan 0.000 0.425 82 E N 5.136 125.266 120.200 -0.118 0.000 2.149 82 E HA 0.285 4.635 4.350 -0.000 0.000 0.255 82 E C -1.540 175.086 176.600 0.042 0.000 0.888 82 E CA -0.788 55.578 56.400 -0.055 0.000 0.742 82 E CB 1.389 31.052 29.700 -0.063 0.000 1.164 82 E HN 0.508 nan 8.360 nan 0.000 0.422 83 L N 4.269 125.536 121.223 0.074 0.000 2.272 83 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 83 L C -0.683 176.254 176.870 0.113 0.000 1.032 83 L CA -0.054 54.873 54.840 0.144 0.000 0.810 83 L CB 1.693 43.877 42.059 0.208 0.000 1.205 83 L HN 0.356 nan 8.230 nan 0.000 0.422 84 T N 6.600 121.213 114.554 0.098 0.000 2.723 84 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 84 T C -0.447 174.311 174.700 0.098 0.000 0.925 84 T CA 0.015 62.164 62.100 0.082 0.000 1.030 84 T CB 0.208 69.111 68.868 0.058 0.000 0.905 84 T HN 0.436 nan 8.240 nan 0.000 0.502 85 L N 5.842 127.128 121.223 0.105 0.000 2.296 85 L HA 0.643 4.983 4.340 -0.000 0.000 0.286 85 L C -0.988 175.947 176.870 0.108 0.000 1.023 85 L CA -0.495 54.418 54.840 0.122 0.000 0.812 85 L CB 0.783 42.931 42.059 0.149 0.000 1.223 85 L HN 0.584 nan 8.230 nan 0.000 0.421 86 I N 4.613 125.245 120.570 0.105 0.000 2.389 86 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 86 I C -0.518 175.647 176.117 0.080 0.000 0.999 86 I CA -0.573 60.777 61.300 0.083 0.000 1.129 86 I CB 1.688 39.729 38.000 0.068 0.000 1.288 86 I HN 0.535 nan 8.210 nan 0.000 0.444 87 N N 8.811 127.562 118.700 0.084 0.000 2.609 87 N HA 0.365 5.105 4.740 -0.000 0.000 0.234 87 N C -2.632 172.924 175.510 0.076 0.000 1.001 87 N CA -2.203 50.904 53.050 0.094 0.000 0.926 87 N CB 1.109 39.683 38.487 0.145 0.000 1.130 87 N HN 0.194 nan 8.380 nan 0.000 0.510 88 P HA 0.051 nan 4.420 nan 0.000 0.269 88 P C 0.407 177.737 177.300 0.050 0.000 1.215 88 P CA 0.066 63.194 63.100 0.048 0.000 0.780 88 P CB 0.752 32.475 31.700 0.038 0.000 0.898 89 E N 0.616 120.840 120.200 0.041 0.000 2.333 89 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 89 E C 1.064 177.686 176.600 0.036 0.000 1.007 89 E CA 1.561 57.984 56.400 0.037 0.000 0.845 89 E CB -0.973 28.745 29.700 0.030 0.000 0.766 89 E HN 0.503 nan 8.360 nan 0.000 0.507 90 T N -1.418 113.157 114.554 0.036 0.000 2.995 90 T HA -0.038 4.311 4.350 -0.000 0.000 0.269 90 T C 0.903 175.628 174.700 0.042 0.000 1.091 90 T CA 0.106 62.227 62.100 0.035 0.000 1.128 90 T CB -0.239 68.647 68.868 0.030 0.000 0.891 90 T HN -0.034 nan 8.240 nan 0.000 0.492 91 N N 2.168 120.900 118.700 0.053 0.000 2.399 91 N HA 0.224 4.964 4.740 -0.000 0.000 0.250 91 N C 1.349 176.898 175.510 0.065 0.000 1.272 91 N CA 0.736 53.830 53.050 0.074 0.000 0.928 91 N CB 1.226 39.785 38.487 0.119 0.000 1.158 91 N HN 0.540 nan 8.380 nan 0.000 0.463 92 T N -3.015 111.578 114.554 0.065 0.000 2.975 92 T HA 0.338 4.688 4.350 -0.000 0.000 0.257 92 T C 0.612 175.321 174.700 0.014 0.000 1.003 92 T CA -0.033 62.089 62.100 0.037 0.000 0.932 92 T CB 0.024 68.911 68.868 0.031 0.000 1.087 92 T HN 0.191 nan 8.240 nan 0.000 0.512 93 L N 1.850 123.068 121.223 -0.010 0.000 2.330 93 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 93 L C 0.275 176.981 176.870 -0.273 0.000 1.013 93 L CA -1.369 53.387 54.840 -0.139 0.000 0.816 93 L CB 1.899 43.831 42.059 -0.211 0.000 1.287 93 L HN 0.179 nan 8.230 nan 0.000 0.435 94 M N 2.311 121.780 119.600 -0.219 0.000 2.243 94 M HA 0.251 4.731 4.480 -0.000 0.000 0.341 94 M C -0.961 175.103 176.300 -0.393 0.000 1.130 94 M CA 0.504 55.691 55.300 -0.188 0.000 1.162 94 M CB 0.236 32.782 32.600 -0.089 0.000 1.497 94 M HN 0.537 nan 8.290 nan 0.000 0.456 95 H N 2.544 121.632 119.070 0.030 0.000 2.949 95 H HA 0.581 5.137 4.556 -0.000 0.000 0.356 95 H C -0.931 174.406 175.328 0.015 0.000 1.212 95 H CA -0.693 55.359 56.048 0.007 0.000 1.136 95 H CB 1.876 31.644 29.762 0.011 0.000 1.869 95 H HN 0.789 nan 8.280 nan 0.000 0.556 96 N N 0.346 119.150 118.700 0.174 0.000 3.439 96 N HA 0.395 5.135 4.740 -0.000 0.000 0.313 96 N C -1.482 174.150 175.510 0.204 0.000 1.598 96 N CA -0.715 52.422 53.050 0.145 0.000 0.830 96 N CB 1.876 40.406 38.487 0.071 0.000 1.849 96 N HN 0.629 nan 8.380 nan 0.000 0.598 97 I N -0.668 119.970 120.570 0.113 0.000 2.607 97 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 97 I C -1.809 174.224 176.117 -0.140 0.000 1.129 97 I CA -0.526 60.770 61.300 -0.006 0.000 1.042 97 I CB 1.830 39.710 38.000 -0.200 0.000 1.242 97 I HN 0.386 nan 8.210 nan 0.000 0.421 98 D N 7.551 127.782 120.400 -0.281 0.000 2.425 98 D HA 0.335 4.975 4.640 -0.000 0.000 0.240 98 D C -1.158 174.914 176.300 -0.380 0.000 1.080 98 D CA 0.158 53.989 54.000 -0.282 0.000 0.836 98 D CB 1.428 42.016 40.800 -0.352 0.000 1.125 98 D HN 0.193 nan 8.370 nan 0.000 0.525 99 F N 1.510 121.326 119.950 -0.222 0.000 2.391 99 F HA 0.187 4.714 4.527 -0.000 0.000 0.359 99 F C 2.015 177.720 175.800 -0.158 0.000 1.122 99 F CA -0.449 57.401 58.000 -0.250 0.000 1.120 99 F CB 0.866 39.522 39.000 -0.573 0.000 1.142 99 F HN 0.458 nan 8.300 nan 0.000 0.483 100 H N 1.997 121.089 119.070 0.036 0.000 2.489 100 H HA -0.159 4.397 4.556 -0.000 0.000 0.295 100 H C 1.999 177.291 175.328 -0.059 0.000 1.082 100 H CA 0.644 56.736 56.048 0.074 0.000 1.295 100 H CB 0.405 30.309 29.762 0.237 0.000 1.380 100 H HN 0.774 nan 8.280 nan 0.000 0.548 101 A N 1.157 123.840 122.820 -0.228 0.000 2.067 101 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 101 A C 1.487 178.697 177.584 -0.623 0.000 1.158 101 A CA 0.731 52.208 52.037 -0.933 0.000 0.661 101 A CB -0.157 18.336 19.000 -0.844 0.000 0.801 101 A HN 0.347 nan 8.150 nan 0.000 0.452 102 A N -1.004 121.420 122.820 -0.660 0.000 2.264 102 A HA 0.615 4.935 4.320 -0.000 0.000 0.304 102 A C -0.028 177.378 177.584 -0.296 0.000 1.100 102 A CA -0.124 51.471 52.037 -0.737 0.000 0.839 102 A CB 0.466 18.746 19.000 -1.200 0.000 1.121 102 A HN 0.175 nan 8.150 nan 0.000 0.496 103 T N 0.492 114.940 114.554 -0.177 0.000 2.847 103 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 103 T C 0.000 174.674 174.700 -0.043 0.000 0.998 103 T CA 0.510 62.562 62.100 -0.080 0.000 0.967 103 T CB 0.887 69.731 68.868 -0.041 0.000 0.954 103 T HN 2.207 nan 8.240 nan 0.000 0.441 104 G N 1.911 110.691 108.800 -0.034 0.000 2.587 104 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 104 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 104 G C 0.164 175.059 174.900 -0.008 0.000 1.236 104 G CA -0.256 44.838 45.100 -0.011 0.000 0.820 104 G HN 1.808 nan 8.290 nan 0.000 0.645 105 A N -0.487 122.336 122.820 0.005 0.000 2.640 105 A HA 0.096 4.416 4.320 -0.000 0.000 0.300 105 A C 1.496 179.084 177.584 0.008 0.000 1.499 105 A CA 1.590 53.634 52.037 0.012 0.000 0.759 105 A CB -1.896 17.117 19.000 0.021 0.000 1.048 105 A HN 2.589 nan 8.150 nan 0.000 0.450 106 L N -3.932 117.293 121.223 0.004 0.000 3.843 106 L HA -0.270 4.070 4.340 -0.000 0.000 0.411 106 L C 1.615 178.481 176.870 -0.006 0.000 1.205 106 L CA 0.917 55.760 54.840 0.005 0.000 0.945 106 L CB -1.916 40.152 42.059 0.016 0.000 1.929 106 L HN 2.409 nan 8.230 nan 0.000 0.934 107 G N -2.023 106.762 108.800 -0.025 0.000 2.159 107 G HA2 0.087 4.047 3.960 -0.000 0.000 0.256 107 G HA3 0.087 4.047 3.960 -0.000 0.000 0.256 107 G C 1.066 175.950 174.900 -0.028 0.000 0.977 107 G CA 0.550 45.619 45.100 -0.052 0.000 0.652 107 G HN 1.747 nan 8.290 nan 0.000 0.531 108 G N -1.725 107.079 108.800 0.006 0.000 2.284 108 G HA2 0.159 4.119 3.960 -0.000 0.000 0.201 108 G HA3 0.159 4.119 3.960 -0.000 0.000 0.201 108 G C 1.957 176.889 174.900 0.054 0.000 0.998 108 G CA 1.076 46.214 45.100 0.063 0.000 0.651 108 G HN 1.799 nan 8.290 nan 0.000 0.489 109 G N 1.016 109.828 108.800 0.021 0.000 2.469 109 G HA2 0.146 4.106 3.960 -0.000 0.000 0.219 109 G HA3 0.146 4.106 3.960 -0.000 0.000 0.219 109 G C 1.780 176.697 174.900 0.029 0.000 1.150 109 G CA 1.917 47.028 45.100 0.019 0.000 0.763 109 G HN 1.514 nan 8.290 nan 0.000 0.561 110 G N 0.031 108.846 108.800 0.026 0.000 2.559 110 G HA2 0.075 4.035 3.960 -0.000 0.000 0.216 110 G HA3 0.075 4.035 3.960 -0.000 0.000 0.216 110 G C 1.399 176.318 174.900 0.032 0.000 1.126 110 G CA 0.391 45.507 45.100 0.026 0.000 0.778 110 G HN 0.458 nan 8.290 nan 0.000 0.543 111 L N 0.393 121.642 121.223 0.043 0.000 2.858 111 L HA 0.209 4.549 4.340 -0.000 0.000 0.251 111 L C 1.589 178.495 176.870 0.061 0.000 1.149 111 L CA 0.721 55.590 54.840 0.050 0.000 0.955 111 L CB 0.717 42.810 42.059 0.056 0.000 1.289 111 L HN 0.233 nan 8.230 nan 0.000 0.542 112 T N -5.156 109.437 114.554 0.065 0.000 3.231 112 T HA 0.209 4.559 4.350 -0.000 0.000 0.292 112 T C 0.330 175.075 174.700 0.076 0.000 1.001 112 T CA -0.398 61.750 62.100 0.081 0.000 0.920 112 T CB 0.004 68.935 68.868 0.105 0.000 1.140 112 T HN 0.047 nan 8.240 nan 0.000 0.525 113 E N 2.680 122.913 120.200 0.054 0.000 2.159 113 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 113 E C -0.032 176.596 176.600 0.047 0.000 1.138 113 E CA -0.218 56.208 56.400 0.042 0.000 0.915 113 E CB 0.278 29.991 29.700 0.021 0.000 1.028 113 E HN 0.700 nan 8.360 nan 0.000 0.423 114 I N 0.579 121.187 120.570 0.063 0.000 2.436 114 I HA 0.398 4.567 4.170 -0.000 0.000 0.289 114 I C -0.344 175.809 176.117 0.059 0.000 1.010 114 I CA -1.013 60.327 61.300 0.067 0.000 1.098 114 I CB 1.493 39.546 38.000 0.088 0.000 1.266 114 I HN 0.168 nan 8.210 nan 0.000 0.434 115 N N 5.945 124.669 118.700 0.041 0.000 2.445 115 N HA 0.350 5.089 4.740 -0.000 0.000 0.264 115 N C -2.584 172.957 175.510 0.052 0.000 1.227 115 N CA -1.190 51.879 53.050 0.031 0.000 0.963 115 N CB 0.400 38.898 38.487 0.019 0.000 1.188 115 N HN 0.449 nan 8.380 nan 0.000 0.491 116 P HA -0.000 nan 4.420 nan 0.000 0.262 116 P C 0.569 177.896 177.300 0.046 0.000 1.182 116 P CA 0.989 64.125 63.100 0.060 0.000 0.761 116 P CB 0.344 32.074 31.700 0.050 0.000 0.795 117 G N 1.490 110.319 108.800 0.049 0.000 2.157 117 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.239 117 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.239 117 G C -0.097 174.827 174.900 0.040 0.000 0.982 117 G CA -0.302 44.822 45.100 0.039 0.000 0.650 117 G HN 0.550 nan 8.290 nan 0.000 0.527 118 E N 0.062 120.291 120.200 0.048 0.000 2.244 118 E HA 0.611 4.961 4.350 -0.000 0.000 0.266 118 E C 0.096 176.730 176.600 0.057 0.000 0.914 118 E CA -0.827 55.602 56.400 0.048 0.000 0.794 118 E CB 1.589 31.317 29.700 0.047 0.000 1.210 118 E HN 0.498 nan 8.360 nan 0.000 0.414 119 K N -0.154 120.278 120.400 0.053 0.000 2.395 119 K HA 0.740 5.060 4.320 -0.000 0.000 0.245 119 K C -0.844 175.792 176.600 0.059 0.000 1.017 119 K CA -0.718 55.605 56.287 0.060 0.000 0.852 119 K CB 2.361 34.893 32.500 0.053 0.000 1.311 119 K HN 0.383 nan 8.250 nan 0.000 0.452 120 T N 0.226 114.820 114.554 0.067 0.000 2.889 120 T HA 0.511 4.861 4.350 -0.000 0.000 0.315 120 T C -1.764 172.978 174.700 0.070 0.000 1.291 120 T CA -0.810 61.329 62.100 0.066 0.000 1.028 120 T CB 0.975 69.888 68.868 0.074 0.000 1.235 120 T HN 0.575 nan 8.240 nan 0.000 0.491 121 I N 3.777 124.384 120.570 0.061 0.000 2.447 121 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 121 I C -1.109 175.049 176.117 0.068 0.000 1.023 121 I CA -0.926 60.411 61.300 0.060 0.000 1.083 121 I CB 1.829 39.850 38.000 0.035 0.000 1.245 121 I HN 0.390 nan 8.210 nan 0.000 0.434 122 L N 7.336 128.616 121.223 0.094 0.000 2.322 122 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 122 L C -0.527 176.394 176.870 0.086 0.000 1.014 122 L CA -0.191 54.718 54.840 0.114 0.000 0.815 122 L CB 1.485 43.657 42.059 0.187 0.000 1.247 122 L HN 0.579 nan 8.230 nan 0.000 0.421 123 R N 4.673 125.220 120.500 0.077 0.000 2.534 123 R HA 0.645 4.985 4.340 -0.000 0.000 0.301 123 R C -1.777 174.601 176.300 0.130 0.000 0.961 123 R CA -0.560 55.560 56.100 0.033 0.000 0.871 123 R CB 1.176 31.479 30.300 0.005 0.000 1.170 123 R HN 0.655 nan 8.270 nan 0.000 0.446 124 F N 0.771 120.695 119.950 -0.043 0.000 2.599 124 F HA 0.513 5.040 4.527 -0.000 0.000 0.311 124 F C -1.203 174.550 175.800 -0.077 0.000 1.076 124 F CA -1.269 56.698 58.000 -0.056 0.000 0.937 124 F CB 1.304 40.203 39.000 -0.167 0.000 1.282 124 F HN 0.280 nan 8.300 nan 0.000 0.460 125 K N 2.177 122.574 120.400 -0.005 0.000 2.258 125 K HA 0.666 4.985 4.320 -0.000 0.000 0.284 125 K C -0.452 176.057 176.600 -0.152 0.000 1.051 125 K CA -0.521 55.520 56.287 -0.411 0.000 0.923 125 K CB 1.134 33.398 32.500 -0.393 0.000 1.046 125 K HN 0.921 nan 8.250 nan 0.000 0.474 126 A N 3.913 126.558 122.820 -0.292 0.000 2.922 126 A HA 0.083 4.403 4.320 -0.000 0.000 0.298 126 A C 1.018 178.541 177.584 -0.103 0.000 1.588 126 A CA -0.393 51.575 52.037 -0.115 0.000 1.288 126 A CB -0.533 18.369 19.000 -0.163 0.000 1.130 126 A HN 0.931 nan 8.150 nan 0.000 0.557 127 T N -1.080 113.430 114.554 -0.074 0.000 3.023 127 T HA 0.080 4.430 4.350 -0.000 0.000 0.266 127 T C 0.612 175.313 174.700 0.002 0.000 1.093 127 T CA 0.897 62.967 62.100 -0.051 0.000 1.129 127 T CB -0.220 68.626 68.868 -0.037 0.000 0.899 127 T HN 0.531 nan 8.240 nan 0.000 0.491 128 K N 2.310 122.723 120.400 0.023 0.000 2.397 128 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 128 K C -3.119 173.628 176.600 0.244 0.000 0.932 128 K CA -2.457 53.910 56.287 0.134 0.000 0.795 128 K CB 2.377 34.999 32.500 0.203 0.000 1.159 128 K HN 0.030 nan 8.250 nan 0.000 0.424 129 P HA 0.363 nan 4.420 nan 0.000 0.285 129 P C -0.273 177.083 177.300 0.094 0.000 1.259 129 P CA -0.070 63.195 63.100 0.276 0.000 0.794 129 P CB 1.616 33.492 31.700 0.293 0.000 0.940 130 G N 0.896 109.628 108.800 -0.114 0.000 2.356 130 G HA2 0.344 4.304 3.960 -0.000 0.000 0.288 130 G HA3 0.344 4.304 3.960 -0.000 0.000 0.288 130 G C -1.228 173.272 174.900 -0.667 0.000 1.302 130 G CA -0.308 44.103 45.100 -1.147 0.000 0.887 130 G HN 0.513 nan 8.290 nan 0.000 0.521 131 V N -2.139 117.275 119.914 -0.834 0.000 2.532 131 V HA 0.941 5.061 4.120 -0.000 0.000 0.295 131 V C -0.639 175.146 176.094 -0.515 0.000 1.041 131 V CA -1.025 61.061 62.300 -0.357 0.000 0.926 131 V CB 1.035 32.733 31.823 -0.209 0.000 0.992 131 V HN 0.814 nan 8.190 nan 0.000 0.457 132 F N 1.510 121.427 119.950 -0.055 0.000 2.581 132 F HA 0.613 5.140 4.527 0.000 0.000 0.311 132 F C 0.065 175.857 175.800 -0.014 0.000 1.113 132 F CA -1.054 56.959 58.000 0.021 0.000 0.935 132 F CB 2.196 41.246 39.000 0.083 0.000 1.232 132 F HN 0.422 nan 8.300 nan 0.000 0.445 133 V N 2.989 122.973 119.914 0.117 0.000 2.740 133 V HA 0.025 4.145 4.120 -0.000 0.000 0.303 133 V C -0.617 175.368 176.094 -0.181 0.000 1.054 133 V CA 0.049 62.273 62.300 -0.126 0.000 1.106 133 V CB 0.361 32.054 31.823 -0.216 0.000 0.957 133 V HN 0.640 nan 8.190 nan 0.000 0.486 134 Y N 3.072 123.233 120.300 -0.232 0.000 2.524 134 Y HA 0.881 5.431 4.550 -0.000 0.000 0.344 134 Y C -0.495 175.271 175.900 -0.224 0.000 1.012 134 Y CA -1.497 56.348 58.100 -0.426 0.000 1.068 134 Y CB 1.509 39.512 38.460 -0.761 0.000 1.249 134 Y HN 0.860 nan 8.280 nan 0.000 0.468 135 H N -0.357 118.703 119.070 -0.016 0.000 3.024 135 H HA 0.452 5.008 4.556 -0.000 0.000 0.324 135 H C -1.587 173.895 175.328 0.257 0.000 1.347 135 H CA -1.487 54.665 56.048 0.174 0.000 1.182 135 H CB 0.599 30.387 29.762 0.044 0.000 1.889 135 H HN 1.135 nan 8.280 nan 0.000 0.528 136 C N 2.051 121.658 119.300 0.512 0.000 2.652 136 C HA 0.765 5.225 4.460 -0.000 0.000 0.412 136 C C 0.684 175.853 174.990 0.298 0.000 1.294 136 C CA 0.692 59.904 59.018 0.323 0.000 2.127 136 C CB -1.118 26.758 27.740 0.227 0.000 2.691 136 C HN 0.984 nan 8.230 nan 0.000 0.615 137 A N 6.840 129.741 122.820 0.135 0.000 3.158 137 A HA 0.544 4.864 4.320 -0.000 0.000 0.302 137 A C -2.951 174.633 177.584 0.000 0.000 1.162 137 A CA -0.738 51.372 52.037 0.121 0.000 0.824 137 A CB 0.334 19.451 19.000 0.194 0.000 1.322 137 A HN 0.716 nan 8.150 nan 0.000 0.510 138 P HA 0.383 nan 4.420 nan 0.000 0.282 138 P C -2.701 174.569 177.300 -0.051 0.000 1.262 138 P CA -1.214 61.803 63.100 -0.139 0.000 0.773 138 P CB 0.258 31.763 31.700 -0.325 0.000 0.879 139 P HA -0.030 nan 4.420 nan 0.000 0.261 139 P C 1.185 178.493 177.300 0.013 0.000 1.173 139 P CA 1.566 64.672 63.100 0.010 0.000 0.760 139 P CB -0.025 31.679 31.700 0.007 0.000 0.783 140 G N 2.918 111.739 108.800 0.036 0.000 2.225 140 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 140 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 140 G C 0.484 175.439 174.900 0.091 0.000 0.988 140 G CA 0.122 45.249 45.100 0.045 0.000 0.625 140 G HN 0.515 nan 8.290 nan 0.000 0.527 141 M N 0.698 120.370 119.600 0.120 0.000 3.262 141 M HA 0.282 4.762 4.480 -0.000 0.000 0.450 141 M C 1.694 178.176 176.300 0.303 0.000 1.524 141 M CA 0.018 55.481 55.300 0.271 0.000 0.770 141 M CB 0.754 33.551 32.600 0.329 0.000 1.459 141 M HN 0.042 nan 8.290 nan 0.000 0.517 142 V N 2.439 122.467 119.914 0.191 0.000 2.223 142 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 142 V C -0.332 175.890 176.094 0.213 0.000 1.045 142 V CA 2.223 64.625 62.300 0.170 0.000 1.000 142 V CB -1.616 30.288 31.823 0.136 0.000 0.635 142 V HN 0.282 nan 8.190 nan 0.000 0.445 143 P HA -0.193 nan 4.420 nan 0.000 0.220 143 P C 1.415 178.854 177.300 0.232 0.000 1.148 143 P CA 1.548 64.731 63.100 0.139 0.000 0.803 143 P CB -0.178 31.560 31.700 0.064 0.000 0.782 144 W N 1.272 122.654 121.300 0.136 0.000 2.358 144 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 144 W C 2.443 179.067 176.519 0.174 0.000 1.208 144 W CA 1.558 59.000 57.345 0.160 0.000 1.274 144 W CB -1.184 28.444 29.460 0.280 0.000 1.138 144 W HN 0.102 nan 8.180 nan 0.000 0.515 145 H N -1.456 117.634 119.070 0.033 0.000 2.357 145 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 145 H C 2.178 177.468 175.328 -0.063 0.000 1.082 145 H CA 1.957 57.937 56.048 -0.113 0.000 1.342 145 H CB -0.451 29.320 29.762 0.014 0.000 1.389 145 H HN -0.000 nan 8.280 nan 0.000 0.511 146 V N 1.302 121.294 119.914 0.130 0.000 2.307 146 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 146 V C 2.726 178.826 176.094 0.010 0.000 1.045 146 V CA 1.675 64.004 62.300 0.049 0.000 1.024 146 V CB -0.489 31.310 31.823 -0.040 0.000 0.651 146 V HN 0.385 nan 8.190 nan 0.000 0.449 147 V N -2.741 117.203 119.914 0.050 0.000 3.510 147 V HA 0.079 4.199 4.120 -0.000 0.000 0.270 147 V C 1.664 177.850 176.094 0.154 0.000 1.201 147 V CA 1.435 63.797 62.300 0.103 0.000 1.166 147 V CB -0.201 31.768 31.823 0.244 0.000 0.825 147 V HN 0.418 nan 8.190 nan 0.000 0.484 148 S N 0.899 116.614 115.700 0.025 0.000 2.671 148 S HA 0.450 4.920 4.470 -0.000 0.000 0.220 148 S C 1.603 176.251 174.600 0.080 0.000 0.951 148 S CA 0.690 58.895 58.200 0.008 0.000 0.932 148 S CB 0.071 63.052 63.200 -0.365 0.000 0.777 148 S HN 1.342 nan 8.310 nan 0.000 0.508 149 G N 1.577 110.408 108.800 0.052 0.000 2.157 149 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.239 149 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.239 149 G C 0.210 175.113 174.900 0.005 0.000 0.982 149 G CA 0.115 45.227 45.100 0.019 0.000 0.650 149 G HN 0.504 nan 8.290 nan 0.000 0.527 150 M N 1.589 121.179 119.600 -0.018 0.000 3.586 150 M HA 0.429 4.909 4.480 -0.000 0.000 0.225 150 M C 0.268 176.718 176.300 0.249 0.000 1.428 150 M CA 0.171 55.450 55.300 -0.034 0.000 1.613 150 M CB -0.635 31.855 32.600 -0.184 0.000 1.063 150 M HN 0.582 nan 8.290 nan 0.000 0.593 151 N N 0.117 118.987 118.700 0.283 0.000 2.859 151 N HA 0.847 5.586 4.740 -0.000 0.000 0.250 151 N C -0.867 174.565 175.510 -0.130 0.000 1.341 151 N CA -0.841 52.292 53.050 0.138 0.000 0.881 151 N CB 1.237 39.742 38.487 0.030 0.000 1.516 151 N HN 0.196 nan 8.380 nan 0.000 0.503 152 G N -0.681 107.675 108.800 -0.740 0.000 2.793 152 G HA2 0.917 4.877 3.960 -0.000 0.000 0.248 152 G HA3 0.917 4.877 3.960 -0.000 0.000 0.248 152 G C -1.733 172.625 174.900 -0.904 0.000 1.198 152 G CA -0.288 44.304 45.100 -0.846 0.000 0.865 152 G HN 1.140 nan 8.290 nan 0.000 0.534 153 A N -0.956 121.372 122.820 -0.821 0.000 2.610 153 A HA 0.782 5.102 4.320 -0.000 0.000 0.291 153 A C -1.126 176.386 177.584 -0.120 0.000 1.086 153 A CA -0.151 51.640 52.037 -0.409 0.000 0.677 153 A CB 1.162 19.907 19.000 -0.425 0.000 1.278 153 A HN 1.896 nan 8.150 nan 0.000 0.414 154 I N -1.603 119.007 120.570 0.068 0.000 2.892 154 I HA 0.845 5.015 4.170 -0.000 0.000 0.306 154 I C -0.724 175.427 176.117 0.056 0.000 1.078 154 I CA -1.112 60.235 61.300 0.079 0.000 1.032 154 I CB 2.209 40.333 38.000 0.207 0.000 1.229 154 I HN 0.785 nan 8.210 nan 0.000 0.435 155 M N 5.184 124.782 119.600 -0.004 0.000 2.243 155 M HA 0.532 5.012 4.480 -0.000 0.000 0.324 155 M C -1.754 174.586 176.300 0.066 0.000 1.031 155 M CA -0.725 54.598 55.300 0.039 0.000 0.949 155 M CB 1.751 34.326 32.600 -0.042 0.000 1.615 155 M HN 0.557 nan 8.290 nan 0.000 0.430 156 V N 6.892 126.913 119.914 0.179 0.000 2.277 156 V HA 0.308 4.428 4.120 -0.000 0.000 0.269 156 V C -0.002 176.210 176.094 0.198 0.000 1.036 156 V CA -0.581 61.804 62.300 0.142 0.000 0.821 156 V CB 0.492 32.427 31.823 0.186 0.000 1.052 156 V HN 0.821 nan 8.190 nan 0.000 0.462 157 L N 7.057 128.281 121.223 0.002 0.000 2.439 157 L HA 0.316 4.656 4.340 -0.000 0.000 0.269 157 L C -2.057 174.883 176.870 0.118 0.000 1.179 157 L CA -1.480 53.357 54.840 -0.006 0.000 0.828 157 L CB 0.717 42.624 42.059 -0.253 0.000 1.106 157 L HN 0.362 nan 8.230 nan 0.000 0.467 158 P HA 0.083 nan 4.420 nan 0.000 0.269 158 P C 0.021 177.448 177.300 0.212 0.000 1.215 158 P CA -0.217 62.971 63.100 0.146 0.000 0.780 158 P CB 0.495 32.250 31.700 0.090 0.000 0.898 159 R N 1.601 122.197 120.500 0.160 0.000 2.159 159 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 159 R C 0.853 177.188 176.300 0.059 0.000 1.131 159 R CA 1.159 57.319 56.100 0.100 0.000 0.982 159 R CB -0.193 30.123 30.300 0.027 0.000 0.868 159 R HN 0.570 nan 8.270 nan 0.000 0.453 160 E N 0.545 120.796 120.200 0.086 0.000 2.403 160 E HA 0.131 4.481 4.350 -0.000 0.000 0.188 160 E C 0.791 177.474 176.600 0.139 0.000 1.056 160 E CA 0.320 56.784 56.400 0.107 0.000 0.892 160 E CB 0.378 30.149 29.700 0.119 0.000 1.049 160 E HN 0.409 nan 8.360 nan 0.000 0.465 161 G N 1.218 110.075 108.800 0.095 0.000 2.750 161 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.228 161 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.228 161 G C -0.225 174.632 174.900 -0.072 0.000 1.367 161 G CA -0.579 44.518 45.100 -0.005 0.000 0.871 161 G HN 0.206 nan 8.290 nan 0.000 0.560 162 L N 0.511 121.597 121.223 -0.229 0.000 2.417 162 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 162 L C 0.646 177.335 176.870 -0.301 0.000 1.158 162 L CA -0.436 54.215 54.840 -0.316 0.000 0.819 162 L CB 1.051 42.875 42.059 -0.393 0.000 1.112 162 L HN 0.693 nan 8.230 nan 0.000 0.458 163 H N -1.113 117.881 119.070 -0.128 0.000 2.946 163 H HA 0.290 4.846 4.556 -0.000 0.000 0.365 163 H C -0.808 174.503 175.328 -0.030 0.000 1.197 163 H CA -0.899 55.093 56.048 -0.093 0.000 1.131 163 H CB 1.369 31.100 29.762 -0.051 0.000 1.849 163 H HN 0.631 nan 8.280 nan 0.000 0.555 164 D N -0.359 120.013 120.400 -0.047 0.000 2.398 164 D HA 0.106 4.746 4.640 -0.000 0.000 0.264 164 D C 1.600 177.937 176.300 0.061 0.000 1.263 164 D CA -0.184 53.746 54.000 -0.117 0.000 1.037 164 D CB -0.089 40.523 40.800 -0.313 0.000 1.101 164 D HN 0.654 nan 8.370 nan 0.000 0.551 165 G N -1.390 107.438 108.800 0.046 0.000 2.559 165 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 165 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 165 G C 0.881 175.812 174.900 0.051 0.000 1.126 165 G CA 0.281 45.421 45.100 0.067 0.000 0.778 165 G HN 0.292 nan 8.290 nan 0.000 0.543 166 K N -0.347 120.077 120.400 0.040 0.000 2.676 166 K HA 0.288 4.608 4.320 -0.000 0.000 0.205 166 K C 1.219 177.835 176.600 0.026 0.000 1.084 166 K CA 0.224 56.527 56.287 0.027 0.000 1.057 166 K CB 0.889 33.403 32.500 0.023 0.000 0.791 166 K HN 0.270 nan 8.250 nan 0.000 0.484 167 G N 1.349 110.173 108.800 0.039 0.000 2.217 167 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 167 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 167 G C 0.117 175.119 174.900 0.170 0.000 0.990 167 G CA -0.001 45.124 45.100 0.041 0.000 0.627 167 G HN 0.232 nan 8.290 nan 0.000 0.522 168 K N 1.566 122.028 120.400 0.103 0.000 2.339 168 K HA 0.676 4.995 4.320 -0.000 0.000 0.286 168 K C 0.837 177.406 176.600 -0.052 0.000 1.050 168 K CA 0.601 56.913 56.287 0.043 0.000 0.956 168 K CB 1.076 33.554 32.500 -0.036 0.000 0.990 168 K HN 0.725 nan 8.250 nan 0.000 0.475 169 A N 4.292 127.002 122.820 -0.184 0.000 2.546 169 A HA 0.173 4.493 4.320 -0.000 0.000 0.243 169 A C -0.503 176.837 177.584 -0.407 0.000 1.063 169 A CA 0.150 51.853 52.037 -0.556 0.000 0.757 169 A CB -0.225 18.530 19.000 -0.408 0.000 0.991 169 A HN 0.681 nan 8.150 nan 0.000 0.503 170 L N 2.914 123.858 121.223 -0.465 0.000 2.319 170 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 170 L C -0.301 176.463 176.870 -0.175 0.000 1.005 170 L CA -0.240 54.334 54.840 -0.444 0.000 0.828 170 L CB 2.124 43.709 42.059 -0.789 0.000 1.227 170 L HN 0.697 nan 8.230 nan 0.000 0.415 171 T N 1.891 116.461 114.554 0.027 0.000 2.815 171 T HA 0.431 4.781 4.350 -0.000 0.000 0.289 171 T C -0.638 174.201 174.700 0.231 0.000 1.000 171 T CA -0.470 61.638 62.100 0.013 0.000 0.958 171 T CB 0.581 69.400 68.868 -0.082 0.000 0.944 171 T HN 0.296 nan 8.240 nan 0.000 0.442 172 Y N 0.756 121.194 120.300 0.230 0.000 2.301 172 Y HA 0.511 5.061 4.550 -0.000 0.000 0.325 172 Y C 0.781 176.667 175.900 -0.022 0.000 1.203 172 Y CA -1.146 56.962 58.100 0.014 0.000 1.255 172 Y CB 0.530 38.940 38.460 -0.083 0.000 1.232 172 Y HN 0.408 nan 8.280 nan 0.000 0.501 173 D N 1.083 121.548 120.400 0.108 0.000 2.213 173 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 173 D C 0.109 176.469 176.300 0.101 0.000 0.961 173 D CA 1.197 55.232 54.000 0.059 0.000 0.853 173 D CB 0.283 41.103 40.800 0.033 0.000 0.967 173 D HN 0.751 nan 8.370 nan 0.000 0.496 174 K N -0.345 120.140 120.400 0.141 0.000 2.533 174 K HA 0.591 4.911 4.320 -0.000 0.000 0.272 174 K C -1.443 175.125 176.600 -0.054 0.000 0.985 174 K CA -0.840 55.475 56.287 0.047 0.000 0.876 174 K CB 2.478 34.914 32.500 -0.105 0.000 1.452 174 K HN -0.075 nan 8.250 nan 0.000 0.439 175 I N 1.186 121.632 120.570 -0.207 0.000 2.686 175 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 175 I C -1.909 174.009 176.117 -0.332 0.000 1.114 175 I CA -0.886 60.231 61.300 -0.306 0.000 1.038 175 I CB 1.672 39.467 38.000 -0.343 0.000 1.238 175 I HN 0.704 nan 8.210 nan 0.000 0.420 176 Y N 5.874 126.139 120.300 -0.059 0.000 2.499 176 Y HA 0.427 4.977 4.550 -0.000 0.000 0.347 176 Y C -1.170 174.711 175.900 -0.031 0.000 0.987 176 Y CA -0.573 57.471 58.100 -0.095 0.000 1.044 176 Y CB 1.839 40.192 38.460 -0.178 0.000 1.245 176 Y HN 0.420 nan 8.280 nan 0.000 0.461 177 Y N 2.440 122.738 120.300 -0.003 0.000 2.345 177 Y HA 0.665 5.215 4.550 -0.000 0.000 0.331 177 Y C -1.496 174.312 175.900 -0.154 0.000 0.959 177 Y CA -1.783 56.275 58.100 -0.070 0.000 1.204 177 Y CB 0.847 39.274 38.460 -0.053 0.000 1.135 177 Y HN 0.341 nan 8.280 nan 0.000 0.477 178 V N 6.675 126.296 119.914 -0.489 0.000 2.318 178 V HA 0.504 4.624 4.120 -0.000 0.000 0.271 178 V C 0.571 176.107 176.094 -0.929 0.000 1.030 178 V CA -0.420 61.426 62.300 -0.756 0.000 0.844 178 V CB 0.941 32.287 31.823 -0.795 0.000 1.015 178 V HN 1.001 nan 8.190 nan 0.000 0.460 179 G N 3.643 111.854 108.800 -0.982 0.000 2.320 179 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 179 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 179 G C -0.452 174.296 174.900 -0.253 0.000 1.126 179 G CA -0.284 44.451 45.100 -0.609 0.000 0.896 179 G HN 0.706 nan 8.290 nan 0.000 0.436 180 E N 1.389 121.531 120.200 -0.096 0.000 2.191 180 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 180 E C -0.815 175.739 176.600 -0.078 0.000 0.972 180 E CA -0.718 55.733 56.400 0.085 0.000 0.804 180 E CB 1.311 31.217 29.700 0.344 0.000 1.110 180 E HN 0.338 nan 8.360 nan 0.000 0.394 181 Q N 3.449 123.125 119.800 -0.207 0.000 2.292 181 Q HA 0.203 4.543 4.340 -0.000 0.000 0.270 181 Q C -1.836 173.867 176.000 -0.496 0.000 1.024 181 Q CA -0.830 54.718 55.803 -0.425 0.000 0.768 181 Q CB 1.348 29.664 28.738 -0.705 0.000 1.250 181 Q HN 0.551 nan 8.270 nan 0.000 0.447 182 D N 3.377 123.543 120.400 -0.390 0.000 2.295 182 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 182 D C -0.782 175.261 176.300 -0.428 0.000 1.154 182 D CA -0.094 53.695 54.000 -0.352 0.000 0.857 182 D CB 0.363 41.067 40.800 -0.160 0.000 1.117 182 D HN 0.204 nan 8.370 nan 0.000 0.468 183 F N 1.125 120.889 119.950 -0.310 0.000 2.492 183 F HA 0.356 4.883 4.527 0.000 0.000 0.327 183 F C -0.399 175.139 175.800 -0.436 0.000 1.079 183 F CA -1.117 56.751 58.000 -0.221 0.000 0.967 183 F CB 1.523 40.401 39.000 -0.203 0.000 1.169 183 F HN 0.199 nan 8.300 nan 0.000 0.472 184 Y N 1.773 122.234 120.300 0.269 0.000 2.787 184 Y HA 0.474 5.024 4.550 -0.000 0.000 0.352 184 Y C -0.615 175.390 175.900 0.174 0.000 1.027 184 Y CA -0.942 57.273 58.100 0.190 0.000 1.219 184 Y CB 0.962 39.507 38.460 0.141 0.000 1.110 184 Y HN 0.138 nan 8.280 nan 0.000 0.614 185 V N 4.326 124.385 119.914 0.243 0.000 2.406 185 V HA 0.321 4.441 4.120 -0.000 0.000 0.272 185 V C -2.134 174.176 176.094 0.361 0.000 1.043 185 V CA -2.343 60.089 62.300 0.219 0.000 0.915 185 V CB 1.008 32.807 31.823 -0.039 0.000 0.988 185 V HN 0.402 nan 8.190 nan 0.000 0.466 186 P HA 0.216 nan 4.420 nan 0.000 0.266 186 P C -0.372 177.098 177.300 0.282 0.000 1.195 186 P CA 0.063 63.341 63.100 0.298 0.000 0.768 186 P CB 0.532 32.438 31.700 0.343 0.000 0.838 187 R N 1.628 122.223 120.500 0.159 0.000 2.664 187 R HA 0.347 4.687 4.340 -0.000 0.000 0.286 187 R C 0.218 176.527 176.300 0.016 0.000 0.967 187 R CA -0.758 55.362 56.100 0.033 0.000 0.933 187 R CB 0.908 31.167 30.300 -0.069 0.000 1.146 187 R HN 0.506 nan 8.270 nan 0.000 0.468 188 D N 0.409 120.793 120.400 -0.026 0.000 2.447 188 D HA -0.014 4.626 4.640 -0.000 0.000 0.265 188 D C 0.539 176.819 176.300 -0.032 0.000 1.250 188 D CA -0.371 53.614 54.000 -0.025 0.000 1.046 188 D CB 0.534 41.311 40.800 -0.039 0.000 1.095 188 D HN 0.285 nan 8.370 nan 0.000 0.555 189 E N -0.791 119.394 120.200 -0.026 0.000 2.204 189 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 189 E C 1.021 177.599 176.600 -0.036 0.000 0.990 189 E CA 0.612 56.997 56.400 -0.025 0.000 0.821 189 E CB -0.262 29.428 29.700 -0.017 0.000 0.750 189 E HN 0.393 nan 8.360 nan 0.000 0.477 190 N N -0.198 118.475 118.700 -0.046 0.000 2.461 190 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 190 N C 1.001 176.463 175.510 -0.079 0.000 1.134 190 N CA 0.923 53.941 53.050 -0.054 0.000 0.878 190 N CB 0.669 39.125 38.487 -0.052 0.000 0.972 190 N HN 0.272 nan 8.380 nan 0.000 0.456 191 G N 0.288 109.030 108.800 -0.098 0.000 2.136 191 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 191 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 191 G C -0.063 174.679 174.900 -0.264 0.000 0.989 191 G CA -0.016 44.991 45.100 -0.155 0.000 0.682 191 G HN 0.120 nan 8.290 nan 0.000 0.522 192 K N 0.022 120.296 120.400 -0.209 0.000 2.143 192 K HA 0.444 4.764 4.320 -0.000 0.000 0.272 192 K C 0.256 176.723 176.600 -0.222 0.000 1.001 192 K CA -0.821 55.325 56.287 -0.235 0.000 0.915 192 K CB 0.658 33.096 32.500 -0.103 0.000 1.047 192 K HN 0.277 nan 8.250 nan 0.000 0.458 193 Y N 1.708 122.019 120.300 0.018 0.000 2.620 193 Y HA -0.031 4.519 4.550 -0.000 0.000 0.330 193 Y C 1.077 176.967 175.900 -0.016 0.000 1.186 193 Y CA 0.322 58.440 58.100 0.029 0.000 1.467 193 Y CB 0.418 38.908 38.460 0.050 0.000 1.262 193 Y HN 0.179 nan 8.280 nan 0.000 0.550 194 K N 4.074 124.556 120.400 0.137 0.000 2.185 194 K HA 0.306 4.626 4.320 -0.000 0.000 0.271 194 K C -0.588 175.926 176.600 -0.144 0.000 1.013 194 K CA -0.724 55.511 56.287 -0.086 0.000 0.943 194 K CB 0.871 33.248 32.500 -0.206 0.000 0.998 194 K HN 0.510 nan 8.250 nan 0.000 0.468 195 K N 1.959 122.198 120.400 -0.269 0.000 2.156 195 K HA 0.366 4.686 4.320 -0.000 0.000 0.254 195 K C -1.142 175.249 176.600 -0.348 0.000 0.950 195 K CA -0.680 55.507 56.287 -0.166 0.000 0.849 195 K CB 1.091 33.551 32.500 -0.065 0.000 1.100 195 K HN 0.371 nan 8.250 nan 0.000 0.434 196 Y N 0.214 120.621 120.300 0.178 0.000 2.499 196 Y HA 0.155 4.705 4.550 -0.000 0.000 0.347 196 Y C 1.155 177.194 175.900 0.231 0.000 0.987 196 Y CA -0.759 57.448 58.100 0.179 0.000 1.044 196 Y CB 1.909 40.455 38.460 0.144 0.000 1.245 196 Y HN 0.653 nan 8.280 nan 0.000 0.461 197 E N 1.639 121.990 120.200 0.252 0.000 2.015 197 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 197 E C 0.082 176.753 176.600 0.117 0.000 0.991 197 E CA 1.073 57.573 56.400 0.167 0.000 0.802 197 E CB 0.142 29.902 29.700 0.100 0.000 0.759 197 E HN 0.596 nan 8.360 nan 0.000 0.447 198 A N 0.230 123.043 122.820 -0.012 0.000 2.354 198 A HA 0.377 4.697 4.320 -0.000 0.000 0.321 198 A C -2.151 175.162 177.584 -0.452 0.000 1.125 198 A CA -1.436 50.503 52.037 -0.163 0.000 0.799 198 A CB 0.753 19.724 19.000 -0.048 0.000 1.293 198 A HN -0.157 nan 8.150 nan 0.000 0.452 199 P HA -0.154 nan 4.420 nan 0.000 0.216 199 P C 1.610 178.917 177.300 0.011 0.000 1.153 199 P CA 2.240 65.131 63.100 -0.347 0.000 0.858 199 P CB 0.144 31.801 31.700 -0.072 0.000 0.789 200 G N -0.369 108.452 108.800 0.036 0.000 2.443 200 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 200 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 200 G C 1.103 175.976 174.900 -0.045 0.000 1.131 200 G CA 0.651 45.772 45.100 0.036 0.000 0.775 200 G HN 0.184 nan 8.290 nan 0.000 0.547 201 D N 1.025 121.388 120.400 -0.062 0.000 2.218 201 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 201 D C 2.576 178.723 176.300 -0.256 0.000 0.976 201 D CA 1.102 55.080 54.000 -0.038 0.000 0.853 201 D CB -0.166 40.701 40.800 0.112 0.000 0.939 201 D HN 0.369 nan 8.370 nan 0.000 0.481 202 A N -0.541 121.986 122.820 -0.489 0.000 2.178 202 A HA -0.042 4.278 4.320 -0.000 0.000 0.211 202 A C 1.874 179.226 177.584 -0.387 0.000 1.157 202 A CA 0.060 51.549 52.037 -0.913 0.000 0.780 202 A CB -0.563 18.004 19.000 -0.722 0.000 0.828 202 A HN 0.245 nan 8.150 nan 0.000 0.476 203 Y N 1.269 121.334 120.300 -0.391 0.000 2.030 203 Y HA -0.303 4.247 4.550 -0.000 0.000 0.274 203 Y C 2.389 178.035 175.900 -0.423 0.000 1.153 203 Y CA 2.451 60.184 58.100 -0.613 0.000 1.115 203 Y CB 0.016 37.984 38.460 -0.819 0.000 0.969 203 Y HN 0.330 nan 8.280 nan 0.000 0.488 204 E N 0.196 120.221 120.200 -0.292 0.000 2.077 204 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 204 E C 1.846 178.308 176.600 -0.230 0.000 0.989 204 E CA 1.524 57.764 56.400 -0.267 0.000 0.800 204 E CB -0.523 29.131 29.700 -0.076 0.000 0.746 204 E HN 0.608 nan 8.360 nan 0.000 0.452 205 D N 0.069 120.379 120.400 -0.150 0.000 2.144 205 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 205 D C 1.879 178.144 176.300 -0.058 0.000 0.984 205 D CA 1.340 55.313 54.000 -0.045 0.000 0.834 205 D CB -0.341 40.508 40.800 0.081 0.000 0.955 205 D HN 0.146 nan 8.370 nan 0.000 0.465 206 T N 0.262 114.735 114.554 -0.135 0.000 2.812 206 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 206 T C 2.261 176.880 174.700 -0.135 0.000 1.042 206 T CA 0.515 62.583 62.100 -0.053 0.000 1.140 206 T CB -0.284 68.606 68.868 0.036 0.000 0.870 206 T HN -0.039 nan 8.240 nan 0.000 0.445 207 V N 1.764 121.463 119.914 -0.358 0.000 2.332 207 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 207 V C 2.538 178.516 176.094 -0.194 0.000 1.055 207 V CA 1.685 63.770 62.300 -0.357 0.000 1.038 207 V CB -0.545 30.942 31.823 -0.559 0.000 0.651 207 V HN 0.452 nan 8.190 nan 0.000 0.450 208 K N -0.155 120.160 120.400 -0.141 0.000 2.063 208 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 208 K C 2.013 178.604 176.600 -0.015 0.000 1.048 208 K CA 1.857 58.105 56.287 -0.064 0.000 0.928 208 K CB -0.162 32.317 32.500 -0.034 0.000 0.713 208 K HN 0.380 nan 8.250 nan 0.000 0.442 209 V N 1.349 121.279 119.914 0.027 0.000 2.358 209 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 209 V C 2.355 178.508 176.094 0.099 0.000 1.047 209 V CA 1.797 64.171 62.300 0.125 0.000 1.035 209 V CB -0.407 31.554 31.823 0.231 0.000 0.658 209 V HN 0.369 nan 8.190 nan 0.000 0.452 210 M N -0.436 119.104 119.600 -0.100 0.000 2.106 210 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 210 M C 2.392 178.547 176.300 -0.242 0.000 1.068 210 M CA 1.952 56.971 55.300 -0.469 0.000 1.100 210 M CB -0.559 31.769 32.600 -0.454 0.000 1.351 210 M HN 0.181 nan 8.290 nan 0.000 0.404 211 R N -0.186 120.240 120.500 -0.124 0.000 2.193 211 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 211 R C 2.228 178.518 176.300 -0.016 0.000 1.110 211 R CA 1.761 57.820 56.100 -0.067 0.000 0.988 211 R CB -0.749 29.518 30.300 -0.055 0.000 0.871 211 R HN 0.566 nan 8.270 nan 0.000 0.458 212 T N -1.471 113.096 114.554 0.022 0.000 3.035 212 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 212 T C 1.177 175.927 174.700 0.083 0.000 1.109 212 T CA 0.433 62.568 62.100 0.059 0.000 1.119 212 T CB -0.207 68.715 68.868 0.090 0.000 0.900 212 T HN 0.321 nan 8.240 nan 0.000 0.503 213 L N 0.202 121.481 121.223 0.094 0.000 4.179 213 L HA -0.141 4.199 4.340 -0.000 0.000 0.418 213 L C -0.474 176.532 176.870 0.226 0.000 1.168 213 L CA 0.630 55.554 54.840 0.141 0.000 0.972 213 L CB -2.888 39.217 42.059 0.077 0.000 2.005 213 L HN 0.386 nan 8.230 nan 0.000 0.935 214 T N 0.600 115.322 114.554 0.279 0.000 2.912 214 T HA 0.428 4.777 4.350 -0.000 0.000 0.326 214 T C -2.181 172.601 174.700 0.138 0.000 1.080 214 T CA -1.059 61.146 62.100 0.175 0.000 1.000 214 T CB 1.818 70.751 68.868 0.108 0.000 1.008 214 T HN -0.030 nan 8.240 nan 0.000 0.473 215 P HA 0.119 nan 4.420 nan 0.000 0.271 215 P C 1.115 178.299 177.300 -0.193 0.000 1.218 215 P CA -0.212 62.566 63.100 -0.536 0.000 0.780 215 P CB 0.794 32.141 31.700 -0.588 0.000 0.901 216 T N -1.082 113.409 114.554 -0.106 0.000 3.014 216 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 216 T C 0.261 174.873 174.700 -0.147 0.000 1.078 216 T CA 0.940 63.058 62.100 0.030 0.000 1.135 216 T CB -0.530 68.510 68.868 0.286 0.000 0.895 216 T HN 0.501 nan 8.240 nan 0.000 0.480 217 H N -0.711 118.277 119.070 -0.137 0.000 2.894 217 H HA 0.704 5.260 4.556 -0.000 0.000 0.367 217 H C -1.465 173.761 175.328 -0.170 0.000 1.144 217 H CA -0.863 55.117 56.048 -0.114 0.000 1.180 217 H CB 2.257 31.996 29.762 -0.038 0.000 1.758 217 H HN 0.027 nan 8.280 nan 0.000 0.541 218 V N 3.503 123.353 119.914 -0.108 0.000 2.482 218 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 218 V C -0.546 175.358 176.094 -0.316 0.000 1.026 218 V CA -0.777 61.391 62.300 -0.220 0.000 0.856 218 V CB 1.392 33.074 31.823 -0.235 0.000 1.001 218 V HN 0.677 nan 8.190 nan 0.000 0.424 219 V N 1.319 121.039 119.914 -0.323 0.000 3.040 219 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 219 V C -1.243 174.653 176.094 -0.331 0.000 1.115 219 V CA -0.847 61.242 62.300 -0.350 0.000 0.998 219 V CB 2.408 34.173 31.823 -0.097 0.000 1.042 219 V HN 0.432 nan 8.190 nan 0.000 0.433 220 F N 1.350 121.213 119.950 -0.146 0.000 2.422 220 F HA 0.574 5.101 4.527 -0.000 0.000 0.333 220 F C 1.238 176.926 175.800 -0.186 0.000 1.095 220 F CA -0.772 57.108 58.000 -0.199 0.000 1.038 220 F CB 0.710 39.593 39.000 -0.195 0.000 1.156 220 F HN 0.923 nan 8.300 nan 0.000 0.483 221 N N 1.511 120.197 118.700 -0.024 0.000 2.721 221 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 221 N C 1.043 176.540 175.510 -0.021 0.000 1.072 221 N CA 0.658 53.662 53.050 -0.076 0.000 0.710 221 N CB -0.685 37.741 38.487 -0.101 0.000 0.993 221 N HN 1.183 nan 8.380 nan 0.000 0.547 222 G N -1.994 106.811 108.800 0.007 0.000 2.179 222 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.260 222 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.260 222 G C -0.001 174.972 174.900 0.122 0.000 0.977 222 G CA 0.772 45.933 45.100 0.101 0.000 0.641 222 G HN 1.356 nan 8.290 nan 0.000 0.533 223 A N -1.260 121.584 122.820 0.040 0.000 2.605 223 A HA 0.758 5.078 4.320 -0.000 0.000 0.294 223 A C -0.090 177.474 177.584 -0.033 0.000 1.062 223 A CA 0.089 52.128 52.037 0.004 0.000 0.682 223 A CB 1.132 20.114 19.000 -0.030 0.000 1.278 223 A HN 1.473 nan 8.150 nan 0.000 0.410 224 V N 1.561 121.459 119.914 -0.027 0.000 2.644 224 V HA 0.331 4.451 4.120 -0.000 0.000 0.305 224 V C 1.736 177.789 176.094 -0.067 0.000 1.053 224 V CA 2.070 64.335 62.300 -0.059 0.000 1.186 224 V CB 0.243 32.056 31.823 -0.016 0.000 0.895 224 V HN 2.469 nan 8.190 nan 0.000 0.490 225 G N 3.795 112.534 108.800 -0.102 0.000 2.168 225 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 225 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 225 G C 0.988 175.829 174.900 -0.098 0.000 0.997 225 G CA 0.583 45.617 45.100 -0.110 0.000 0.708 225 G HN 1.455 nan 8.290 nan 0.000 0.520 226 A N -0.646 122.128 122.820 -0.077 0.000 1.972 226 A HA 0.290 4.610 4.320 -0.000 0.000 0.219 226 A C 1.759 179.288 177.584 -0.092 0.000 1.169 226 A CA 1.492 53.490 52.037 -0.064 0.000 0.635 226 A CB -0.092 18.881 19.000 -0.045 0.000 0.810 226 A HN 0.910 nan 8.150 nan 0.000 0.446 227 L N 1.400 122.551 121.223 -0.120 0.000 3.029 227 L HA 0.243 4.583 4.340 -0.000 0.000 0.231 227 L C 0.276 177.014 176.870 -0.220 0.000 1.327 227 L CA -0.112 54.616 54.840 -0.187 0.000 1.166 227 L CB -0.368 41.552 42.059 -0.231 0.000 1.532 227 L HN 0.471 nan 8.230 nan 0.000 0.473 228 T N -4.268 110.179 114.554 -0.178 0.000 2.812 228 T HA 0.791 5.141 4.350 -0.000 0.000 0.294 228 T C 0.592 175.280 174.700 -0.022 0.000 1.159 228 T CA 0.014 62.020 62.100 -0.157 0.000 1.008 228 T CB 2.334 71.026 68.868 -0.294 0.000 1.289 228 T HN 0.355 nan 8.240 nan 0.000 0.514 229 G N 2.071 110.914 108.800 0.071 0.000 2.611 229 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.301 229 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.301 229 G C 0.484 175.411 174.900 0.044 0.000 1.233 229 G CA 1.137 46.275 45.100 0.063 0.000 0.993 229 G HN 1.406 nan 8.290 nan 0.000 0.553 230 D N 0.481 120.901 120.400 0.033 0.000 2.363 230 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 230 D C 1.547 177.868 176.300 0.036 0.000 1.020 230 D CA 1.099 55.121 54.000 0.037 0.000 0.892 230 D CB 0.081 40.903 40.800 0.037 0.000 0.900 230 D HN 0.365 nan 8.370 nan 0.000 0.531 231 K N 0.281 120.686 120.400 0.008 0.000 2.373 231 K HA 0.357 4.677 4.320 -0.000 0.000 0.202 231 K C 0.484 177.021 176.600 -0.106 0.000 1.025 231 K CA -0.290 55.986 56.287 -0.019 0.000 1.115 231 K CB 0.701 33.184 32.500 -0.028 0.000 0.858 231 K HN 0.193 nan 8.250 nan 0.000 0.525 232 A N 1.543 124.314 122.820 -0.083 0.000 2.531 232 A HA 0.138 4.458 4.320 -0.000 0.000 0.236 232 A C 0.519 177.932 177.584 -0.285 0.000 1.062 232 A CA 0.061 52.009 52.037 -0.148 0.000 0.760 232 A CB -0.058 18.941 19.000 -0.002 0.000 0.995 232 A HN 0.244 nan 8.150 nan 0.000 0.501 233 M N 1.450 120.674 119.600 -0.626 0.000 2.232 233 M HA 0.305 4.784 4.480 -0.000 0.000 0.321 233 M C 0.785 176.816 176.300 -0.448 0.000 1.101 233 M CA 0.605 55.329 55.300 -0.960 0.000 1.181 233 M CB 0.594 31.902 32.600 -2.153 0.000 1.432 233 M HN 0.877 nan 8.290 nan 0.000 0.457 234 T N -0.774 113.738 114.554 -0.071 0.000 2.906 234 T HA 0.925 5.275 4.350 -0.000 0.000 0.295 234 T C -0.870 173.951 174.700 0.202 0.000 1.061 234 T CA -0.873 61.291 62.100 0.105 0.000 1.000 234 T CB 2.059 70.994 68.868 0.112 0.000 1.103 234 T HN 0.876 nan 8.240 nan 0.000 0.486 235 A N 0.717 123.544 122.820 0.012 0.000 2.515 235 A HA 1.024 5.344 4.320 -0.000 0.000 0.299 235 A C -1.256 176.234 177.584 -0.156 0.000 1.179 235 A CA -0.700 51.258 52.037 -0.131 0.000 0.656 235 A CB 0.912 19.598 19.000 -0.525 0.000 1.306 235 A HN 1.861 nan 8.150 nan 0.000 0.459 236 A N -0.579 122.169 122.820 -0.120 0.000 2.498 236 A HA 0.681 5.001 4.320 -0.000 0.000 0.298 236 A C -0.493 177.095 177.584 0.007 0.000 1.075 236 A CA -0.478 51.535 52.037 -0.039 0.000 0.714 236 A CB 0.938 19.944 19.000 0.009 0.000 1.299 236 A HN 1.698 nan 8.150 nan 0.000 0.407 237 V N 1.559 121.505 119.914 0.054 0.000 2.625 237 V HA 0.315 4.435 4.120 -0.000 0.000 0.305 237 V C 1.685 177.815 176.094 0.059 0.000 1.055 237 V CA 2.255 64.608 62.300 0.088 0.000 1.209 237 V CB 0.017 31.888 31.823 0.080 0.000 0.877 237 V HN 2.255 nan 8.190 nan 0.000 0.489 238 G N 3.382 112.214 108.800 0.052 0.000 2.217 238 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 238 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 238 G C 0.215 175.132 174.900 0.029 0.000 0.990 238 G CA 0.314 45.428 45.100 0.024 0.000 0.627 238 G HN 0.788 nan 8.290 nan 0.000 0.522 239 E N 1.185 121.421 120.200 0.060 0.000 2.338 239 E HA 0.470 4.820 4.350 -0.000 0.000 0.272 239 E C 0.150 176.781 176.600 0.052 0.000 1.029 239 E CA -0.324 56.113 56.400 0.062 0.000 0.872 239 E CB 0.291 30.033 29.700 0.069 0.000 1.015 239 E HN 0.338 nan 8.360 nan 0.000 0.417 240 K N 3.017 123.408 120.400 -0.014 0.000 2.234 240 K HA 0.338 4.657 4.320 -0.000 0.000 0.277 240 K C -1.181 175.285 176.600 -0.223 0.000 1.038 240 K CA -0.625 55.552 56.287 -0.184 0.000 0.888 240 K CB 1.670 34.096 32.500 -0.125 0.000 1.091 240 K HN 0.201 nan 8.250 nan 0.000 0.467 241 V N 4.425 124.168 119.914 -0.285 0.000 2.540 241 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 241 V C -0.807 175.129 176.094 -0.263 0.000 1.035 241 V CA -1.038 61.195 62.300 -0.112 0.000 0.873 241 V CB 1.656 33.613 31.823 0.223 0.000 0.992 241 V HN 0.572 nan 8.190 nan 0.000 0.428 242 L N 6.385 127.453 121.223 -0.258 0.000 2.275 242 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 242 L C -0.512 176.335 176.870 -0.039 0.000 1.046 242 L CA 0.294 55.021 54.840 -0.187 0.000 0.805 242 L CB 0.924 42.705 42.059 -0.463 0.000 1.193 242 L HN 0.548 nan 8.230 nan 0.000 0.426 243 I N 6.128 126.754 120.570 0.094 0.000 2.359 243 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 243 I C -0.566 175.675 176.117 0.207 0.000 1.018 243 I CA -0.740 60.643 61.300 0.138 0.000 1.173 243 I CB 1.480 39.535 38.000 0.092 0.000 1.326 243 I HN 0.232 nan 8.210 nan 0.000 0.462 244 V N 5.862 125.886 119.914 0.184 0.000 2.498 244 V HA 0.225 4.345 4.120 -0.000 0.000 0.279 244 V C -0.336 175.966 176.094 0.346 0.000 1.048 244 V CA -0.322 62.127 62.300 0.248 0.000 0.967 244 V CB 1.072 32.991 31.823 0.160 0.000 0.988 244 V HN 0.644 nan 8.190 nan 0.000 0.473 245 H N 2.719 121.946 119.070 0.261 0.000 2.667 245 H HA 0.661 5.217 4.556 0.000 0.000 0.353 245 H C -0.293 175.151 175.328 0.194 0.000 1.072 245 H CA -0.249 55.926 56.048 0.212 0.000 1.214 245 H CB 1.601 31.513 29.762 0.251 0.000 1.600 245 H HN 0.784 nan 8.280 nan 0.000 0.527 246 S N 4.651 120.565 115.700 0.357 0.000 2.542 246 S HA 0.435 4.905 4.470 -0.000 0.000 0.293 246 S C -1.171 173.551 174.600 0.204 0.000 1.089 246 S CA -0.955 57.405 58.200 0.268 0.000 0.961 246 S CB 2.413 65.765 63.200 0.253 0.000 1.062 246 S HN 0.622 nan 8.310 nan 0.000 0.483 247 Q N 0.888 120.756 119.800 0.113 0.000 2.309 247 Q HA 0.516 4.856 4.340 -0.000 0.000 0.254 247 Q C 0.146 176.147 176.000 0.000 0.000 0.938 247 Q CA -0.376 55.454 55.803 0.045 0.000 0.789 247 Q CB 1.702 30.461 28.738 0.036 0.000 1.313 247 Q HN 0.973 nan 8.270 nan 0.000 0.438 248 A N 3.222 126.018 122.820 -0.039 0.000 2.119 248 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 248 A C 1.216 178.740 177.584 -0.100 0.000 1.152 248 A CA 1.581 53.566 52.037 -0.087 0.000 0.708 248 A CB 0.152 19.064 19.000 -0.148 0.000 0.805 248 A HN 0.638 nan 8.150 nan 0.000 0.460 249 N N -1.831 116.835 118.700 -0.057 0.000 2.266 249 N HA 0.145 4.885 4.740 -0.000 0.000 0.217 249 N C 0.152 175.667 175.510 0.008 0.000 1.211 249 N CA 0.015 53.047 53.050 -0.031 0.000 0.881 249 N CB 0.531 39.011 38.487 -0.012 0.000 1.153 249 N HN 0.325 nan 8.380 nan 0.000 0.489 250 R N 0.234 120.735 120.500 0.002 0.000 2.604 250 R HA 0.229 4.569 4.340 -0.000 0.000 0.270 250 R C -1.528 174.751 176.300 -0.035 0.000 1.052 250 R CA -0.631 55.476 56.100 0.013 0.000 0.902 250 R CB 0.898 31.223 30.300 0.043 0.000 1.233 250 R HN 0.023 nan 8.270 nan 0.000 0.455 251 D N 1.311 121.685 120.400 -0.043 0.000 2.478 251 D HA 0.066 4.706 4.640 -0.000 0.000 0.234 251 D C -0.146 176.038 176.300 -0.192 0.000 1.154 251 D CA 0.914 54.805 54.000 -0.181 0.000 0.874 251 D CB 1.293 42.078 40.800 -0.025 0.000 1.198 251 D HN 0.422 nan 8.370 nan 0.000 0.455 252 T N -0.358 113.969 114.554 -0.377 0.000 2.864 252 T HA 0.567 4.917 4.350 -0.000 0.000 0.299 252 T C -1.301 173.182 174.700 -0.361 0.000 1.166 252 T CA -1.015 60.921 62.100 -0.273 0.000 1.007 252 T CB 1.010 69.766 68.868 -0.186 0.000 1.219 252 T HN 0.499 nan 8.240 nan 0.000 0.506 253 R N 2.144 122.512 120.500 -0.220 0.000 2.585 253 R HA 0.406 4.746 4.340 -0.000 0.000 0.278 253 R C -3.146 172.918 176.300 -0.393 0.000 1.663 253 R CA -1.813 54.185 56.100 -0.170 0.000 1.592 253 R CB 0.625 30.972 30.300 0.079 0.000 1.200 253 R HN 0.308 nan 8.270 nan 0.000 0.611 254 P HA 0.028 nan 4.420 nan 0.000 0.268 254 P C -1.096 175.396 177.300 -1.347 0.000 1.205 254 P CA 0.163 62.619 63.100 -1.073 0.000 0.771 254 P CB 0.456 31.473 31.700 -1.137 0.000 0.858 255 H N 1.650 120.111 119.070 -1.015 0.000 2.966 255 H HA 0.479 5.035 4.556 -0.000 0.000 0.347 255 H C -1.572 173.573 175.328 -0.305 0.000 1.048 255 H CA -0.952 54.716 56.048 -0.633 0.000 1.295 255 H CB 0.826 30.481 29.762 -0.179 0.000 1.744 255 H HN 0.185 nan 8.280 nan 0.000 0.513 256 L N 7.014 128.126 121.223 -0.185 0.000 2.282 256 L HA 0.388 4.727 4.340 -0.000 0.000 0.287 256 L C -0.953 176.016 176.870 0.164 0.000 1.075 256 L CA -0.087 54.847 54.840 0.156 0.000 0.839 256 L CB -0.233 41.870 42.059 0.073 0.000 1.219 256 L HN 0.617 nan 8.230 nan 0.000 0.434 257 I N 6.484 127.315 120.570 0.434 0.000 2.505 257 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 257 I C 1.412 177.663 176.117 0.225 0.000 1.104 257 I CA 0.981 62.517 61.300 0.392 0.000 1.387 257 I CB 0.170 38.354 38.000 0.307 0.000 1.404 257 I HN 0.909 nan 8.210 nan 0.000 0.528 258 G N 4.104 112.962 108.800 0.097 0.000 2.232 258 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 258 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 258 G C 0.351 175.297 174.900 0.076 0.000 0.996 258 G CA -0.210 44.857 45.100 -0.054 0.000 0.626 258 G HN 0.931 nan 8.290 nan 0.000 0.509 259 G N -1.249 107.554 108.800 0.006 0.000 3.212 259 G HA2 0.746 4.706 3.960 -0.000 0.000 0.188 259 G HA3 0.746 4.706 3.960 -0.000 0.000 0.188 259 G C -0.786 173.527 174.900 -0.979 0.000 1.254 259 G CA -0.112 44.760 45.100 -0.380 0.000 0.957 259 G HN 0.652 nan 8.290 nan 0.000 0.596 260 H N -2.618 115.913 119.070 -0.899 0.000 2.960 260 H HA 0.539 5.095 4.556 -0.000 0.000 0.323 260 H C -0.100 174.945 175.328 -0.472 0.000 1.326 260 H CA -0.206 55.577 56.048 -0.441 0.000 1.124 260 H CB 1.746 31.406 29.762 -0.170 0.000 1.853 260 H HN 0.782 nan 8.280 nan 0.000 0.536 261 G N 0.293 109.026 108.800 -0.112 0.000 2.475 261 G HA2 0.136 4.096 3.960 -0.000 0.000 0.322 261 G HA3 0.136 4.096 3.960 -0.000 0.000 0.322 261 G C -0.207 174.543 174.900 -0.248 0.000 1.044 261 G CA -0.368 44.447 45.100 -0.474 0.000 1.047 261 G HN 0.587 nan 8.290 nan 0.000 0.436 262 D N 1.241 121.611 120.400 -0.050 0.000 2.097 262 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 262 D C -0.089 175.824 176.300 -0.646 0.000 0.984 262 D CA 1.530 55.389 54.000 -0.234 0.000 0.826 262 D CB 0.109 40.851 40.800 -0.097 0.000 0.973 262 D HN 0.502 nan 8.370 nan 0.000 0.460 263 Y N -0.718 119.458 120.300 -0.206 0.000 2.361 263 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 263 Y C -0.425 175.113 175.900 -0.602 0.000 0.965 263 Y CA -0.941 56.867 58.100 -0.486 0.000 1.091 263 Y CB 2.284 40.344 38.460 -0.668 0.000 1.182 263 Y HN -0.414 nan 8.280 nan 0.000 0.450 264 V N 2.724 122.306 119.914 -0.553 0.000 2.482 264 V HA 0.213 4.333 4.120 -0.000 0.000 0.295 264 V C -1.000 174.858 176.094 -0.393 0.000 1.026 264 V CA -1.154 60.846 62.300 -0.499 0.000 0.856 264 V CB 1.433 32.876 31.823 -0.632 0.000 1.001 264 V HN 0.785 nan 8.190 nan 0.000 0.424 265 W N 4.027 125.333 121.300 0.010 0.000 2.072 265 W HA 0.349 5.009 4.660 0.000 0.000 0.413 265 W C 1.101 177.624 176.519 0.007 0.000 0.865 265 W CA -0.285 57.086 57.345 0.044 0.000 1.579 265 W CB 0.657 30.185 29.460 0.114 0.000 1.720 265 W HN 0.823 nan 8.180 nan 0.000 0.301 266 A N 1.742 124.648 122.820 0.142 0.000 1.972 266 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 266 A C 2.117 179.790 177.584 0.148 0.000 1.169 266 A CA 2.309 54.449 52.037 0.172 0.000 0.635 266 A CB -0.590 18.524 19.000 0.190 0.000 0.810 266 A HN 0.471 nan 8.150 nan 0.000 0.446 267 T N -4.575 110.048 114.554 0.115 0.000 3.113 267 T HA 0.360 4.710 4.350 -0.000 0.000 0.256 267 T C 1.490 176.164 174.700 -0.043 0.000 1.131 267 T CA 1.153 63.283 62.100 0.051 0.000 1.074 267 T CB -0.085 68.810 68.868 0.045 0.000 0.944 267 T HN 1.699 nan 8.240 nan 0.000 0.516 268 G N 1.358 110.142 108.800 -0.028 0.000 2.179 268 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 268 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 268 G C -0.063 174.498 174.900 -0.566 0.000 0.977 268 G CA 0.102 45.060 45.100 -0.236 0.000 0.641 268 G HN 0.611 nan 8.290 nan 0.000 0.533 269 K N 0.233 120.429 120.400 -0.340 0.000 2.240 269 K HA 0.573 4.893 4.320 -0.000 0.000 0.271 269 K C 0.696 177.199 176.600 -0.162 0.000 1.018 269 K CA -1.127 54.932 56.287 -0.381 0.000 0.874 269 K CB 0.664 33.056 32.500 -0.179 0.000 1.098 269 K HN 0.172 nan 8.250 nan 0.000 0.458 270 F N 0.639 120.509 119.950 -0.133 0.000 2.502 270 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 270 F C 1.416 177.251 175.800 0.059 0.000 1.111 270 F CA 0.262 58.139 58.000 -0.204 0.000 1.445 270 F CB 0.152 38.945 39.000 -0.345 0.000 1.081 270 F HN 0.425 nan 8.300 nan 0.000 0.558 271 N N -0.418 118.408 118.700 0.210 0.000 2.467 271 N HA -0.015 4.725 4.740 -0.000 0.000 0.184 271 N C 0.098 175.709 175.510 0.169 0.000 1.106 271 N CA 0.560 53.712 53.050 0.171 0.000 0.892 271 N CB -0.125 38.433 38.487 0.117 0.000 0.969 271 N HN -0.014 nan 8.380 nan 0.000 0.454 272 T N 3.143 117.818 114.554 0.202 0.000 2.733 272 T HA 0.308 4.658 4.350 -0.000 0.000 0.294 272 T C -2.510 172.342 174.700 0.254 0.000 0.956 272 T CA -1.352 60.856 62.100 0.180 0.000 0.987 272 T CB 1.846 70.799 68.868 0.140 0.000 0.920 272 T HN -0.044 nan 8.240 nan 0.000 0.470 273 P HA 0.136 nan 4.420 nan 0.000 0.266 273 P C -2.341 174.964 177.300 0.009 0.000 1.195 273 P CA -1.091 62.083 63.100 0.123 0.000 0.768 273 P CB -0.278 31.460 31.700 0.063 0.000 0.838 274 P HA 0.130 nan 4.420 nan 0.000 0.274 274 P C -0.547 176.589 177.300 -0.273 0.000 1.231 274 P CA -0.039 62.746 63.100 -0.525 0.000 0.790 274 P CB 0.728 31.677 31.700 -1.251 0.000 0.951 275 D N 0.097 120.354 120.400 -0.238 0.000 2.357 275 D HA 0.252 4.892 4.640 -0.000 0.000 0.242 275 D C 0.197 176.354 176.300 -0.239 0.000 1.153 275 D CA 0.090 53.989 54.000 -0.168 0.000 0.918 275 D CB 0.882 41.622 40.800 -0.101 0.000 1.181 275 D HN 0.184 nan 8.370 nan 0.000 0.435 276 V N -2.358 117.431 119.914 -0.208 0.000 3.001 276 V HA 0.457 4.577 4.120 -0.000 0.000 0.314 276 V C -0.432 175.525 176.094 -0.228 0.000 1.099 276 V CA -0.955 61.167 62.300 -0.295 0.000 0.989 276 V CB 2.038 33.672 31.823 -0.315 0.000 1.040 276 V HN 0.516 nan 8.190 nan 0.000 0.434 277 D N 0.083 120.324 120.400 -0.265 0.000 2.870 277 D HA -0.133 4.507 4.640 -0.000 0.000 0.228 277 D C 0.154 176.397 176.300 -0.095 0.000 1.147 277 D CA 0.977 54.856 54.000 -0.202 0.000 0.757 277 D CB -0.760 39.925 40.800 -0.192 0.000 1.091 277 D HN 0.804 nan 8.370 nan 0.000 0.429 278 Q N 0.218 119.983 119.800 -0.058 0.000 2.314 278 Q HA 0.130 4.470 4.340 -0.000 0.000 0.258 278 Q C 1.784 177.920 176.000 0.227 0.000 0.954 278 Q CA 0.201 56.054 55.803 0.083 0.000 0.890 278 Q CB 1.008 29.796 28.738 0.083 0.000 1.210 278 Q HN 0.586 nan 8.270 nan 0.000 0.410 279 E N 0.962 121.293 120.200 0.218 0.000 2.057 279 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 279 E C -0.297 176.345 176.600 0.070 0.000 0.969 279 E CA 0.632 57.123 56.400 0.152 0.000 0.812 279 E CB 0.310 30.116 29.700 0.175 0.000 0.777 279 E HN 0.356 nan 8.360 nan 0.000 0.455 280 T N 1.120 115.791 114.554 0.196 0.000 3.011 280 T HA 0.380 4.730 4.350 -0.000 0.000 0.303 280 T C -1.431 173.397 174.700 0.213 0.000 0.997 280 T CA -0.876 61.260 62.100 0.060 0.000 1.007 280 T CB 0.789 69.673 68.868 0.028 0.000 1.017 280 T HN 0.366 nan 8.240 nan 0.000 0.443 281 W N 2.271 123.599 121.300 0.047 0.000 2.630 281 W HA 0.882 5.542 4.660 -0.000 0.000 0.365 281 W C -1.235 175.366 176.519 0.136 0.000 1.270 281 W CA -1.478 55.913 57.345 0.076 0.000 1.291 281 W CB 0.664 30.153 29.460 0.049 0.000 1.440 281 W HN 0.510 nan 8.180 nan 0.000 0.652 282 F N 1.949 122.013 119.950 0.189 0.000 2.562 282 F HA 0.596 5.123 4.527 0.000 0.000 0.319 282 F C -1.262 174.591 175.800 0.088 0.000 1.154 282 F CA -1.561 56.474 58.000 0.058 0.000 0.931 282 F CB 0.962 39.989 39.000 0.044 0.000 1.198 282 F HN 0.248 nan 8.300 nan 0.000 0.444 283 I N 8.468 128.681 120.570 -0.595 0.000 2.382 283 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 283 I C -2.326 173.388 176.117 -0.671 0.000 1.002 283 I CA -2.108 58.947 61.300 -0.407 0.000 1.135 283 I CB 1.868 39.752 38.000 -0.192 0.000 1.288 283 I HN 0.363 nan 8.210 nan 0.000 0.448 284 P HA 0.123 nan 4.420 nan 0.000 0.277 284 P C 0.176 177.404 177.300 -0.120 0.000 1.240 284 P CA -0.139 62.815 63.100 -0.243 0.000 0.798 284 P CB 0.746 32.473 31.700 0.045 0.000 0.979 285 G N 0.435 109.195 108.800 -0.067 0.000 2.321 285 G HA2 0.290 4.250 3.960 -0.000 0.000 0.237 285 G HA3 0.290 4.250 3.960 -0.000 0.000 0.237 285 G C 0.988 175.908 174.900 0.034 0.000 1.282 285 G CA 0.340 45.430 45.100 -0.016 0.000 0.886 285 G HN 0.903 nan 8.290 nan 0.000 0.528 286 G N -0.355 108.479 108.800 0.057 0.000 2.132 286 G HA2 0.278 4.238 3.960 -0.000 0.000 0.234 286 G HA3 0.278 4.238 3.960 -0.000 0.000 0.234 286 G C 0.307 175.352 174.900 0.242 0.000 0.989 286 G CA 0.678 45.886 45.100 0.180 0.000 0.676 286 G HN 2.100 nan 8.290 nan 0.000 0.522 287 A N -1.217 121.674 122.820 0.118 0.000 2.566 287 A HA 1.103 5.423 4.320 -0.000 0.000 0.292 287 A C -0.063 177.556 177.584 0.057 0.000 1.112 287 A CA 0.290 52.388 52.037 0.101 0.000 0.707 287 A CB 1.383 20.413 19.000 0.049 0.000 1.302 287 A HN 2.074 nan 8.150 nan 0.000 0.409 288 A N -0.276 122.558 122.820 0.024 0.000 2.337 288 A HA 0.916 5.236 4.320 -0.000 0.000 0.331 288 A C 0.203 177.796 177.584 0.015 0.000 1.137 288 A CA -0.047 52.013 52.037 0.038 0.000 0.807 288 A CB 1.409 20.413 19.000 0.007 0.000 1.250 288 A HN 2.121 nan 8.150 nan 0.000 0.468 289 G N -1.021 107.849 108.800 0.116 0.000 2.658 289 G HA2 0.819 4.779 3.960 -0.000 0.000 0.292 289 G HA3 0.819 4.779 3.960 -0.000 0.000 0.292 289 G C -0.856 174.190 174.900 0.244 0.000 1.320 289 G CA -0.099 45.100 45.100 0.164 0.000 0.933 289 G HN 1.769 nan 8.290 nan 0.000 0.476 290 A N -0.996 122.006 122.820 0.304 0.000 2.455 290 A HA 0.917 5.237 4.320 -0.000 0.000 0.300 290 A C -0.476 177.336 177.584 0.380 0.000 1.040 290 A CA -0.015 52.247 52.037 0.375 0.000 0.697 290 A CB 1.620 20.860 19.000 0.401 0.000 1.265 290 A HN 2.138 nan 8.150 nan 0.000 0.407 291 A N 1.170 124.146 122.820 0.260 0.000 2.371 291 A HA 0.789 5.109 4.320 -0.000 0.000 0.311 291 A C -1.381 176.344 177.584 0.235 0.000 1.068 291 A CA -0.394 51.652 52.037 0.015 0.000 0.744 291 A CB 0.858 19.609 19.000 -0.416 0.000 1.239 291 A HN 1.457 nan 8.150 nan 0.000 0.435 292 F N 2.437 122.454 119.950 0.111 0.000 2.444 292 F HA 0.691 5.218 4.527 -0.000 0.000 0.342 292 F C -1.235 174.669 175.800 0.174 0.000 1.121 292 F CA -0.621 57.507 58.000 0.213 0.000 0.997 292 F CB 1.361 40.570 39.000 0.348 0.000 1.130 292 F HN 0.594 nan 8.300 nan 0.000 0.454 293 Y N 3.494 123.729 120.300 -0.108 0.000 2.470 293 Y HA 0.475 5.024 4.550 -0.000 0.000 0.341 293 Y C -1.077 174.668 175.900 -0.257 0.000 1.021 293 Y CA -1.052 56.944 58.100 -0.173 0.000 1.025 293 Y CB 2.024 40.242 38.460 -0.403 0.000 1.266 293 Y HN 0.523 nan 8.280 nan 0.000 0.448 294 T N 7.033 121.097 114.554 -0.817 0.000 2.756 294 T HA 0.381 4.731 4.350 -0.000 0.000 0.290 294 T C -0.645 173.383 174.700 -1.119 0.000 0.985 294 T CA -0.257 61.455 62.100 -0.645 0.000 0.955 294 T CB -0.301 68.418 68.868 -0.249 0.000 0.930 294 T HN 0.364 nan 8.240 nan 0.000 0.451 295 F N 2.691 122.270 119.950 -0.618 0.000 2.529 295 F HA 0.134 4.661 4.527 0.000 0.000 0.365 295 F C 1.771 177.451 175.800 -0.201 0.000 1.102 295 F CA 0.192 57.969 58.000 -0.372 0.000 1.271 295 F CB 0.810 39.696 39.000 -0.190 0.000 1.120 295 F HN 0.463 nan 8.300 nan 0.000 0.579 296 Q N 1.103 120.961 119.800 0.096 0.000 2.211 296 Q HA 0.170 4.510 4.340 -0.000 0.000 0.242 296 Q C -0.321 175.719 176.000 0.065 0.000 0.825 296 Q CA 0.308 56.141 55.803 0.051 0.000 0.951 296 Q CB 1.043 29.780 28.738 -0.002 0.000 1.130 296 Q HN 0.603 nan 8.270 nan 0.000 0.496 297 Q N 1.160 121.089 119.800 0.215 0.000 2.372 297 Q HA 0.472 4.812 4.340 -0.000 0.000 0.273 297 Q C -2.472 173.760 176.000 0.387 0.000 1.078 297 Q CA -1.805 54.089 55.803 0.152 0.000 0.806 297 Q CB 2.946 31.687 28.738 0.005 0.000 1.332 297 Q HN -0.009 nan 8.270 nan 0.000 0.435 298 P HA 0.519 nan 4.420 nan 0.000 0.276 298 P C 0.044 177.606 177.300 0.438 0.000 1.261 298 P CA 0.276 63.593 63.100 0.362 0.000 0.800 298 P CB 1.112 32.990 31.700 0.296 0.000 1.066 299 G N -0.318 108.691 108.800 0.348 0.000 2.362 299 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.517 299 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.517 299 G C -1.338 173.748 174.900 0.309 0.000 1.256 299 G CA -0.777 44.481 45.100 0.264 0.000 1.027 299 G HN 0.452 nan 8.290 nan 0.000 0.491 300 I N 0.780 121.461 120.570 0.185 0.000 2.395 300 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 300 I C -0.247 176.000 176.117 0.217 0.000 1.023 300 I CA -0.713 60.712 61.300 0.207 0.000 1.350 300 I CB 0.427 38.451 38.000 0.041 0.000 1.409 300 I HN 0.412 nan 8.210 nan 0.000 0.507 301 Y N 3.345 123.783 120.300 0.229 0.000 2.509 301 Y HA 0.685 5.235 4.550 -0.000 0.000 0.341 301 Y C 0.345 176.446 175.900 0.335 0.000 1.038 301 Y CA -1.245 57.029 58.100 0.289 0.000 1.089 301 Y CB 1.848 40.533 38.460 0.375 0.000 1.241 301 Y HN 0.616 nan 8.280 nan 0.000 0.468 302 A N 2.180 125.285 122.820 0.476 0.000 2.303 302 A HA 0.556 4.876 4.320 -0.000 0.000 0.320 302 A C -2.032 175.859 177.584 0.511 0.000 1.192 302 A CA -0.599 51.744 52.037 0.510 0.000 0.821 302 A CB 0.210 19.476 19.000 0.445 0.000 1.188 302 A HN 0.689 nan 8.150 nan 0.000 0.492 303 Y N 3.545 124.075 120.300 0.384 0.000 2.342 303 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 303 Y C -0.241 175.814 175.900 0.258 0.000 0.965 303 Y CA -0.557 57.721 58.100 0.297 0.000 1.159 303 Y CB 1.353 40.013 38.460 0.334 0.000 1.157 303 Y HN 0.838 nan 8.280 nan 0.000 0.486 304 V N 3.377 123.149 119.914 -0.238 0.000 3.078 304 V HA 0.534 4.654 4.120 -0.000 0.000 0.311 304 V C -0.891 175.085 176.094 -0.197 0.000 1.138 304 V CA -1.245 60.978 62.300 -0.129 0.000 1.007 304 V CB 1.961 33.625 31.823 -0.264 0.000 1.045 304 V HN 0.823 nan 8.190 nan 0.000 0.432 305 N N 1.760 120.433 118.700 -0.045 0.000 2.420 305 N HA 0.089 4.829 4.740 -0.000 0.000 0.262 305 N C 0.333 175.762 175.510 -0.136 0.000 1.144 305 N CA 0.174 53.162 53.050 -0.103 0.000 0.952 305 N CB 0.221 38.661 38.487 -0.078 0.000 1.081 305 N HN 0.967 nan 8.380 nan 0.000 0.480 306 H N 3.243 122.210 119.070 -0.172 0.000 2.592 306 H HA 0.052 4.608 4.556 0.000 0.000 0.291 306 H C -0.311 174.967 175.328 -0.082 0.000 1.052 306 H CA -0.032 55.932 56.048 -0.140 0.000 1.175 306 H CB -0.150 29.511 29.762 -0.168 0.000 1.378 306 H HN 0.524 nan 8.280 nan 0.000 0.576 307 N N 1.510 120.225 118.700 0.025 0.000 2.402 307 N HA -0.021 4.719 4.740 -0.000 0.000 0.252 307 N C 1.125 176.601 175.510 -0.057 0.000 1.118 307 N CA -0.141 52.917 53.050 0.014 0.000 0.945 307 N CB 0.402 38.893 38.487 0.006 0.000 1.147 307 N HN 0.355 nan 8.380 nan 0.000 0.495 308 L N 3.826 125.023 121.223 -0.044 0.000 2.265 308 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 308 L C 1.922 178.823 176.870 0.051 0.000 1.117 308 L CA 0.796 55.627 54.840 -0.015 0.000 0.782 308 L CB -0.134 41.932 42.059 0.011 0.000 0.914 308 L HN 0.583 nan 8.230 nan 0.000 0.441 309 I N -0.257 120.318 120.570 0.008 0.000 2.163 309 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 309 I C 2.425 178.510 176.117 -0.055 0.000 1.081 309 I CA 1.312 62.610 61.300 -0.003 0.000 1.353 309 I CB -0.375 37.620 38.000 -0.009 0.000 1.054 309 I HN 0.242 nan 8.210 nan 0.000 0.407 310 E N 1.237 121.384 120.200 -0.088 0.000 2.097 310 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 310 E C 2.342 178.798 176.600 -0.241 0.000 1.000 310 E CA 1.490 57.802 56.400 -0.146 0.000 0.804 310 E CB -0.277 29.345 29.700 -0.132 0.000 0.740 310 E HN 0.552 nan 8.360 nan 0.000 0.454 311 A N 0.498 123.137 122.820 -0.301 0.000 1.858 311 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 311 A C 1.780 178.992 177.584 -0.620 0.000 1.190 311 A CA 1.324 53.019 52.037 -0.571 0.000 0.617 311 A CB -0.489 18.021 19.000 -0.816 0.000 0.827 311 A HN 0.229 nan 8.150 nan 0.000 0.443 312 F N -1.572 118.308 119.950 -0.118 0.000 2.717 312 F HA 0.190 4.717 4.527 -0.000 0.000 0.297 312 F C 2.284 178.036 175.800 -0.081 0.000 1.113 312 F CA 0.209 58.157 58.000 -0.087 0.000 1.319 312 F CB 0.534 39.487 39.000 -0.078 0.000 1.097 312 F HN 0.101 nan 8.300 nan 0.000 0.595 313 E N 0.120 120.345 120.200 0.041 0.000 2.206 313 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 313 E C 2.043 178.594 176.600 -0.083 0.000 0.935 313 E CA 0.667 57.060 56.400 -0.012 0.000 0.875 313 E CB 0.188 29.879 29.700 -0.015 0.000 0.841 313 E HN 0.359 nan 8.360 nan 0.000 0.477 314 L N -0.827 120.319 121.223 -0.129 0.000 2.554 314 L HA 0.270 4.610 4.340 -0.000 0.000 0.225 314 L C 1.310 178.062 176.870 -0.196 0.000 1.104 314 L CA 0.659 55.392 54.840 -0.178 0.000 0.866 314 L CB 0.400 42.359 42.059 -0.166 0.000 1.047 314 L HN 0.258 nan 8.230 nan 0.000 0.468 315 G N 0.006 108.672 108.800 -0.224 0.000 2.205 315 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.180 315 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.180 315 G C 0.420 175.050 174.900 -0.450 0.000 1.004 315 G CA -0.141 44.806 45.100 -0.254 0.000 0.670 315 G HN 0.296 nan 8.290 nan 0.000 0.496 316 A N 0.233 122.707 122.820 -0.577 0.000 3.118 316 A HA 0.853 5.173 4.320 -0.000 0.000 0.256 316 A C 0.674 177.789 177.584 -0.782 0.000 1.667 316 A CA 1.112 52.543 52.037 -1.009 0.000 1.338 316 A CB -0.617 17.925 19.000 -0.763 0.000 1.127 316 A HN 2.020 nan 8.150 nan 0.000 0.634 317 A N 0.394 122.897 122.820 -0.527 0.000 2.427 317 A HA 0.818 5.137 4.320 -0.000 0.000 0.298 317 A C -0.187 177.446 177.584 0.081 0.000 1.036 317 A CA 0.172 52.132 52.037 -0.129 0.000 0.701 317 A CB 1.075 19.861 19.000 -0.356 0.000 1.250 317 A HN 1.631 nan 8.150 nan 0.000 0.412 318 A N 1.625 124.634 122.820 0.316 0.000 2.346 318 A HA 0.897 5.217 4.320 -0.000 0.000 0.313 318 A C -0.616 177.092 177.584 0.206 0.000 1.140 318 A CA -0.560 51.555 52.037 0.129 0.000 0.826 318 A CB 0.887 19.969 19.000 0.136 0.000 1.332 318 A HN 0.967 nan 8.150 nan 0.000 0.457 319 H N -1.158 117.957 119.070 0.075 0.000 2.622 319 H HA 0.568 5.124 4.556 -0.000 0.000 0.363 319 H C -1.646 173.685 175.328 0.004 0.000 1.151 319 H CA -0.449 55.685 56.048 0.143 0.000 1.184 319 H CB 1.916 31.746 29.762 0.114 0.000 1.643 319 H HN 0.522 nan 8.280 nan 0.000 0.531 320 F N 1.349 121.441 119.950 0.237 0.000 2.443 320 F HA 0.352 4.879 4.527 0.000 0.000 0.335 320 F C -0.025 175.844 175.800 0.115 0.000 1.104 320 F CA -0.822 57.224 58.000 0.076 0.000 1.013 320 F CB 1.525 40.515 39.000 -0.017 0.000 1.136 320 F HN 0.240 nan 8.300 nan 0.000 0.470 321 K N 2.855 123.369 120.400 0.189 0.000 2.265 321 K HA 0.649 4.969 4.320 -0.000 0.000 0.267 321 K C -1.371 175.286 176.600 0.095 0.000 0.994 321 K CA -0.672 55.708 56.287 0.155 0.000 0.860 321 K CB 2.039 34.599 32.500 0.100 0.000 1.099 321 K HN 0.295 nan 8.250 nan 0.000 0.448 322 V N 2.704 122.685 119.914 0.111 0.000 2.444 322 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 322 V C 0.197 176.342 176.094 0.085 0.000 1.022 322 V CA -0.938 61.364 62.300 0.003 0.000 0.850 322 V CB 1.565 33.333 31.823 -0.091 0.000 0.992 322 V HN 0.941 nan 8.190 nan 0.000 0.426 323 T N 1.441 116.025 114.554 0.050 0.000 2.874 323 T HA 0.872 5.222 4.350 -0.000 0.000 0.281 323 T C 0.368 175.120 174.700 0.087 0.000 0.994 323 T CA 0.267 62.412 62.100 0.074 0.000 1.015 323 T CB 1.707 70.608 68.868 0.055 0.000 1.028 323 T HN 1.833 nan 8.240 nan 0.000 0.523 324 G N 0.720 109.580 108.800 0.099 0.000 2.331 324 G HA2 0.174 4.134 3.960 -0.000 0.000 0.402 324 G HA3 0.174 4.134 3.960 -0.000 0.000 0.402 324 G C -1.643 173.336 174.900 0.133 0.000 1.275 324 G CA -1.036 44.124 45.100 0.101 0.000 1.003 324 G HN 0.896 nan 8.290 nan 0.000 0.500 325 E N 0.008 120.281 120.200 0.121 0.000 2.197 325 E HA 0.313 4.663 4.350 -0.000 0.000 0.281 325 E C -0.075 176.634 176.600 0.180 0.000 0.995 325 E CA -0.733 55.753 56.400 0.144 0.000 0.808 325 E CB 1.810 31.569 29.700 0.098 0.000 1.093 325 E HN 0.530 nan 8.360 nan 0.000 0.394 326 W N 3.951 125.287 121.300 0.061 0.000 2.181 326 W HA 0.060 4.720 4.660 -0.000 0.000 0.335 326 W C -0.449 176.105 176.519 0.059 0.000 1.310 326 W CA 0.055 57.439 57.345 0.065 0.000 1.226 326 W CB 0.808 30.299 29.460 0.052 0.000 1.155 326 W HN 0.462 nan 8.180 nan 0.000 0.565 327 N N 4.415 122.640 118.700 -0.792 0.000 2.558 327 N HA 0.038 4.778 4.740 -0.000 0.000 0.242 327 N C 0.260 175.478 175.510 -0.487 0.000 0.979 327 N CA -0.106 52.672 53.050 -0.453 0.000 0.931 327 N CB 0.592 38.868 38.487 -0.352 0.000 1.122 327 N HN 0.379 nan 8.380 nan 0.000 0.508 328 D N 1.488 121.854 120.400 -0.057 0.000 2.312 328 D HA -0.132 4.508 4.640 -0.000 0.000 0.211 328 D C 0.743 177.079 176.300 0.060 0.000 0.964 328 D CA 0.597 54.684 54.000 0.145 0.000 0.877 328 D CB 0.475 41.414 40.800 0.232 0.000 0.924 328 D HN 0.607 nan 8.370 nan 0.000 0.515 329 D N 0.892 121.290 120.400 -0.003 0.000 2.097 329 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 329 D C 2.282 178.571 176.300 -0.019 0.000 0.989 329 D CA 0.697 54.694 54.000 -0.005 0.000 0.827 329 D CB -0.101 40.689 40.800 -0.017 0.000 0.966 329 D HN 0.165 nan 8.370 nan 0.000 0.456 330 L N -1.154 120.023 121.223 -0.077 0.000 2.072 330 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 330 L C 1.276 178.130 176.870 -0.026 0.000 1.079 330 L CA 0.487 55.283 54.840 -0.074 0.000 0.752 330 L CB -0.041 41.933 42.059 -0.142 0.000 0.906 330 L HN 0.157 nan 8.230 nan 0.000 0.436 331 M N -1.318 118.271 119.600 -0.017 0.000 2.365 331 M HA 0.321 4.801 4.480 -0.000 0.000 0.288 331 M C -1.489 175.027 176.300 0.360 0.000 1.152 331 M CA -0.142 55.253 55.300 0.159 0.000 0.948 331 M CB 2.427 35.158 32.600 0.219 0.000 1.729 331 M HN -0.245 nan 8.290 nan 0.000 0.487 332 T N 1.357 116.081 114.554 0.284 0.000 2.923 332 T HA 0.385 4.735 4.350 -0.000 0.000 0.311 332 T C -1.432 173.358 174.700 0.149 0.000 1.183 332 T CA -0.353 61.911 62.100 0.274 0.000 1.020 332 T CB 1.908 70.903 68.868 0.212 0.000 1.165 332 T HN 0.661 nan 8.240 nan 0.000 0.482 333 S N 3.259 119.010 115.700 0.087 0.000 2.681 333 S HA 0.255 4.725 4.470 -0.000 0.000 0.313 333 S C 1.523 176.140 174.600 0.029 0.000 1.137 333 S CA -0.634 57.585 58.200 0.032 0.000 1.045 333 S CB -0.424 62.762 63.200 -0.024 0.000 1.208 333 S HN 0.550 nan 8.310 nan 0.000 0.523 334 V N 4.826 124.762 119.914 0.037 0.000 2.343 334 V HA -0.001 4.119 4.120 -0.000 0.000 0.247 334 V C 0.730 176.833 176.094 0.016 0.000 1.051 334 V CA 1.273 63.591 62.300 0.030 0.000 1.036 334 V CB -0.478 31.363 31.823 0.031 0.000 0.654 334 V HN 0.729 nan 8.190 nan 0.000 0.451 335 L N -0.179 121.050 121.223 0.010 0.000 2.482 335 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 335 L C -0.163 176.704 176.870 -0.005 0.000 0.967 335 L CA -0.458 54.383 54.840 0.002 0.000 0.851 335 L CB 1.141 43.202 42.059 0.003 0.000 1.242 335 L HN 0.019 nan 8.230 nan 0.000 0.404 336 A N 5.627 128.439 122.820 -0.014 0.000 2.386 336 A HA 0.641 4.961 4.320 -0.000 0.000 0.248 336 A C -2.229 175.344 177.584 -0.019 0.000 1.082 336 A CA -1.027 50.996 52.037 -0.023 0.000 0.789 336 A CB -0.707 18.273 19.000 -0.032 0.000 1.025 336 A HN 0.666 nan 8.150 nan 0.000 0.490 337 P HA 0.041 nan 4.420 nan 0.000 0.255 337 P C -0.303 176.986 177.300 -0.018 0.000 1.151 337 P CA 1.081 64.169 63.100 -0.020 0.000 0.767 337 P CB 0.118 31.803 31.700 -0.025 0.000 0.736 338 S N 1.565 117.256 115.700 -0.014 0.000 2.565 338 S HA 0.669 5.139 4.470 -0.000 0.000 0.269 338 S C -0.112 174.482 174.600 -0.010 0.000 1.153 338 S CA -0.834 57.358 58.200 -0.012 0.000 0.835 338 S CB 1.164 64.358 63.200 -0.010 0.000 1.122 338 S HN 0.447 nan 8.310 nan 0.000 0.462 339 G N 1.869 110.664 108.800 -0.009 0.000 2.353 339 G HA2 0.417 4.377 3.960 -0.000 0.000 0.239 339 G HA3 0.417 4.377 3.960 -0.000 0.000 0.239 339 G C 0.559 175.455 174.900 -0.006 0.000 1.295 339 G CA 0.291 45.386 45.100 -0.008 0.000 0.884 339 G HN 1.187 nan 8.290 nan 0.000 0.537 340 T N 0.000 114.550 114.554 -0.006 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 340 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658