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 1l9r_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 PHLMGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 0.034 0.000 1.274 4 A CA 0.000 52.075 52.037 0.063 0.000 0.836 4 A CB 0.000 19.074 19.000 0.123 0.000 0.831 5 T N -0.256 114.302 114.554 0.007 0.000 2.847 5 T HA 0.644 4.994 4.350 -0.000 0.000 0.279 5 T C 1.517 176.196 174.700 -0.035 0.000 0.984 5 T CA 0.268 62.364 62.100 -0.008 0.000 0.988 5 T CB 1.414 70.276 68.868 -0.010 0.000 1.040 5 T HN 2.002 nan 8.240 nan 0.000 0.528 6 A N 0.971 123.769 122.820 -0.037 0.000 1.908 6 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 6 A C 2.624 180.166 177.584 -0.069 0.000 1.181 6 A CA 2.033 54.035 52.037 -0.059 0.000 0.627 6 A CB -1.586 17.389 19.000 -0.042 0.000 0.818 6 A HN 1.251 nan 8.150 nan 0.000 0.445 7 A N -0.342 122.449 122.820 -0.049 0.000 1.902 7 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 7 A C 1.920 179.471 177.584 -0.056 0.000 1.181 7 A CA 1.654 53.663 52.037 -0.047 0.000 0.623 7 A CB -0.514 18.467 19.000 -0.032 0.000 0.818 7 A HN 0.641 nan 8.150 nan 0.000 0.443 8 E N -0.365 119.805 120.200 -0.051 0.000 2.106 8 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 8 E C 1.825 178.372 176.600 -0.089 0.000 0.984 8 E CA 1.187 57.558 56.400 -0.049 0.000 0.806 8 E CB -0.258 29.428 29.700 -0.023 0.000 0.750 8 E HN 0.712 nan 8.360 nan 0.000 0.458 9 I N 0.925 121.407 120.570 -0.146 0.000 2.315 9 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 9 I C 2.441 178.423 176.117 -0.225 0.000 1.117 9 I CA 0.729 61.857 61.300 -0.287 0.000 1.404 9 I CB -0.204 37.532 38.000 -0.441 0.000 1.071 9 I HN 0.064 nan 8.210 nan 0.000 0.419 10 A N 0.659 123.388 122.820 -0.153 0.000 2.067 10 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 10 A C 2.414 179.943 177.584 -0.091 0.000 1.158 10 A CA 1.566 53.534 52.037 -0.116 0.000 0.661 10 A CB -0.523 18.426 19.000 -0.085 0.000 0.801 10 A HN 0.422 nan 8.150 nan 0.000 0.452 11 A N -0.675 122.097 122.820 -0.081 0.000 2.123 11 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 11 A C 0.975 178.524 177.584 -0.058 0.000 1.152 11 A CA -0.146 51.855 52.037 -0.059 0.000 0.728 11 A CB -0.322 18.651 19.000 -0.045 0.000 0.814 11 A HN 0.433 nan 8.150 nan 0.000 0.464 12 L N 1.588 122.767 121.223 -0.075 0.000 2.461 12 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 12 L C -1.760 175.077 176.870 -0.055 0.000 1.197 12 L CA -1.591 53.215 54.840 -0.057 0.000 0.836 12 L CB 0.130 42.149 42.059 -0.066 0.000 1.105 12 L HN 0.191 nan 8.230 nan 0.000 0.477 13 P HA 0.189 nan 4.420 nan 0.000 0.272 13 P C -1.199 176.071 177.300 -0.049 0.000 1.230 13 P CA -0.328 62.748 63.100 -0.041 0.000 0.788 13 P CB 0.766 32.447 31.700 -0.031 0.000 0.949 14 R N 1.104 121.570 120.500 -0.058 0.000 2.670 14 R HA 0.386 4.726 4.340 -0.000 0.000 0.289 14 R C -0.182 176.069 176.300 -0.081 0.000 0.965 14 R CA -0.743 55.312 56.100 -0.074 0.000 0.899 14 R CB 2.151 32.403 30.300 -0.080 0.000 1.173 14 R HN 0.560 nan 8.270 nan 0.000 0.456 15 Q N 1.193 120.928 119.800 -0.109 0.000 2.292 15 Q HA 0.407 4.747 4.340 -0.000 0.000 0.270 15 Q C -1.135 174.744 176.000 -0.202 0.000 1.024 15 Q CA -1.222 54.506 55.803 -0.125 0.000 0.768 15 Q CB 2.220 30.898 28.738 -0.099 0.000 1.250 15 Q HN 0.184 nan 8.270 nan 0.000 0.447 16 K N 2.348 122.641 120.400 -0.178 0.000 2.258 16 K HA 0.403 4.723 4.320 -0.000 0.000 0.284 16 K C -1.396 175.050 176.600 -0.257 0.000 1.051 16 K CA -0.393 55.763 56.287 -0.219 0.000 0.923 16 K CB 1.234 33.653 32.500 -0.135 0.000 1.046 16 K HN 0.570 nan 8.250 nan 0.000 0.474 17 V N 3.936 123.605 119.914 -0.410 0.000 2.513 17 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 17 V C -0.544 175.427 176.094 -0.206 0.000 1.035 17 V CA -0.908 61.158 62.300 -0.389 0.000 0.889 17 V CB 1.616 32.998 31.823 -0.736 0.000 0.988 17 V HN 0.745 nan 8.190 nan 0.000 0.440 18 E N 3.435 123.576 120.200 -0.098 0.000 2.115 18 E HA 0.493 4.843 4.350 -0.000 0.000 0.282 18 E C -0.598 176.043 176.600 0.068 0.000 0.987 18 E CA -0.114 56.288 56.400 0.004 0.000 0.797 18 E CB 1.103 30.816 29.700 0.022 0.000 1.086 18 E HN 0.494 nan 8.360 nan 0.000 0.397 19 L N 2.899 124.202 121.223 0.134 0.000 2.452 19 L HA 0.370 4.710 4.340 -0.000 0.000 0.267 19 L C 0.083 177.074 176.870 0.202 0.000 1.188 19 L CA -0.606 54.360 54.840 0.210 0.000 0.821 19 L CB 0.510 42.697 42.059 0.213 0.000 1.102 19 L HN 0.335 nan 8.230 nan 0.000 0.470 20 V N -2.069 117.996 119.914 0.251 0.000 2.960 20 V HA 0.528 4.648 4.120 -0.000 0.000 0.315 20 V C -0.739 175.502 176.094 0.244 0.000 1.087 20 V CA -1.088 61.347 62.300 0.224 0.000 0.982 20 V CB 2.000 33.963 31.823 0.234 0.000 1.039 20 V HN 0.541 nan 8.190 nan 0.000 0.437 21 D N 2.876 123.417 120.400 0.234 0.000 2.345 21 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 21 D C -2.503 173.956 176.300 0.265 0.000 1.108 21 D CA -1.147 52.990 54.000 0.227 0.000 0.894 21 D CB 1.161 42.075 40.800 0.189 0.000 1.203 21 D HN 0.492 nan 8.370 nan 0.000 0.430 22 P HA 0.059 nan 4.420 nan 0.000 0.269 22 P C -1.800 175.466 177.300 -0.057 0.000 1.215 22 P CA -0.834 62.306 63.100 0.066 0.000 0.780 22 P CB 0.185 31.868 31.700 -0.028 0.000 0.898 23 P HA 0.025 nan 4.420 nan 0.000 0.249 23 P C -0.300 176.872 177.300 -0.213 0.000 1.241 23 P CA 0.398 63.307 63.100 -0.317 0.000 0.781 23 P CB 0.027 31.437 31.700 -0.483 0.000 1.088 24 F N -0.010 120.044 119.950 0.173 0.000 2.403 24 F HA 0.276 4.803 4.527 0.000 0.000 0.320 24 F C 1.086 176.966 175.800 0.134 0.000 1.176 24 F CA -0.595 57.492 58.000 0.146 0.000 1.206 24 F CB 0.529 39.599 39.000 0.116 0.000 1.235 24 F HN -0.360 nan 8.300 nan 0.000 0.565 25 V N 0.510 120.596 119.914 0.287 0.000 2.709 25 V HA 0.199 4.319 4.120 -0.000 0.000 0.308 25 V C -0.091 176.118 176.094 0.192 0.000 1.062 25 V CA -1.107 61.290 62.300 0.162 0.000 0.901 25 V CB 1.496 33.344 31.823 0.043 0.000 1.003 25 V HN 0.807 nan 8.190 nan 0.000 0.425 26 H N 2.868 122.076 119.070 0.229 0.000 2.913 26 H HA 0.427 4.983 4.556 0.000 0.000 0.365 26 H C 0.248 175.760 175.328 0.306 0.000 1.155 26 H CA 0.058 56.245 56.048 0.231 0.000 1.417 26 H CB 0.865 30.763 29.762 0.227 0.000 1.386 26 H HN 0.802 nan 8.280 nan 0.000 0.614 27 A N 3.309 126.363 122.820 0.389 0.000 2.531 27 A HA 0.200 4.520 4.320 -0.000 0.000 0.236 27 A C 0.147 177.972 177.584 0.402 0.000 1.062 27 A CA 0.420 52.616 52.037 0.265 0.000 0.760 27 A CB -0.246 18.846 19.000 0.154 0.000 0.995 27 A HN 1.055 nan 8.150 nan 0.000 0.501 28 H N -0.523 118.633 119.070 0.143 0.000 2.932 28 H HA 0.653 5.209 4.556 -0.000 0.000 0.307 28 H C -1.313 174.087 175.328 0.120 0.000 1.391 28 H CA -0.184 55.960 56.048 0.160 0.000 1.130 28 H CB 0.799 30.629 29.762 0.113 0.000 1.836 28 H HN 0.627 nan 8.280 nan 0.000 0.522 29 S N -0.326 115.486 115.700 0.188 0.000 2.472 29 S HA 0.186 4.656 4.470 -0.000 0.000 0.303 29 S C 0.744 175.492 174.600 0.247 0.000 1.099 29 S CA -0.482 57.769 58.200 0.084 0.000 1.077 29 S CB 1.721 64.962 63.200 0.069 0.000 1.031 29 S HN 0.650 nan 8.310 nan 0.000 0.487 30 Q N 2.053 121.892 119.800 0.065 0.000 2.046 30 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 30 Q C 0.160 176.294 176.000 0.222 0.000 0.975 30 Q CA 1.084 56.949 55.803 0.103 0.000 0.836 30 Q CB -0.008 28.606 28.738 -0.207 0.000 0.896 30 Q HN 0.560 nan 8.270 nan 0.000 0.428 31 V N 1.528 121.473 119.914 0.051 0.000 2.498 31 V HA 0.290 4.410 4.120 -0.000 0.000 0.279 31 V C -0.015 175.972 176.094 -0.179 0.000 1.048 31 V CA -0.656 61.632 62.300 -0.020 0.000 0.967 31 V CB 1.026 32.820 31.823 -0.049 0.000 0.988 31 V HN 0.259 nan 8.190 nan 0.000 0.473 32 A N 4.851 127.407 122.820 -0.441 0.000 2.511 32 A HA 0.261 4.581 4.320 -0.000 0.000 0.242 32 A C 0.344 177.760 177.584 -0.280 0.000 1.069 32 A CA -0.142 51.483 52.037 -0.686 0.000 0.763 32 A CB -0.048 18.585 19.000 -0.612 0.000 1.001 32 A HN 0.869 nan 8.150 nan 0.000 0.498 33 E N 1.762 121.837 120.200 -0.209 0.000 2.081 33 E HA 0.486 4.835 4.350 -0.000 0.000 0.276 33 E C 0.659 177.208 176.600 -0.085 0.000 0.950 33 E CA 0.281 56.618 56.400 -0.106 0.000 0.776 33 E CB 0.990 30.651 29.700 -0.064 0.000 1.094 33 E HN 1.341 nan 8.360 nan 0.000 0.402 34 G N 2.573 111.332 108.800 -0.068 0.000 2.741 34 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.222 34 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.222 34 G C 0.295 175.167 174.900 -0.047 0.000 1.364 34 G CA -0.712 44.359 45.100 -0.048 0.000 0.866 34 G HN 0.721 nan 8.290 nan 0.000 0.555 35 G N -0.348 108.436 108.800 -0.027 0.000 2.563 35 G HA2 0.680 4.640 3.960 -0.000 0.000 0.283 35 G HA3 0.680 4.640 3.960 -0.000 0.000 0.283 35 G C -2.187 172.712 174.900 -0.001 0.000 1.309 35 G CA -0.326 44.765 45.100 -0.014 0.000 1.022 35 G HN 0.707 nan 8.290 nan 0.000 0.501 36 P HA 0.145 nan 4.420 nan 0.000 0.264 36 P C -0.468 176.871 177.300 0.066 0.000 1.179 36 P CA 0.641 63.775 63.100 0.056 0.000 0.763 36 P CB 0.464 32.219 31.700 0.093 0.000 0.806 37 K N 0.842 121.288 120.400 0.077 0.000 2.444 37 K HA 0.582 4.901 4.320 -0.000 0.000 0.252 37 K C -1.236 175.412 176.600 0.080 0.000 0.993 37 K CA -1.103 55.214 56.287 0.049 0.000 0.847 37 K CB 1.887 34.395 32.500 0.014 0.000 1.340 37 K HN -0.017 nan 8.250 nan 0.000 0.446 38 V N 2.470 122.392 119.914 0.013 0.000 2.333 38 V HA 0.183 4.303 4.120 -0.000 0.000 0.274 38 V C -0.563 175.489 176.094 -0.071 0.000 1.028 38 V CA -0.749 61.546 62.300 -0.008 0.000 0.851 38 V CB 1.192 32.964 31.823 -0.084 0.000 1.000 38 V HN 0.420 nan 8.190 nan 0.000 0.456 39 V N 5.447 125.306 119.914 -0.090 0.000 2.406 39 V HA 0.351 4.471 4.120 -0.000 0.000 0.272 39 V C 0.216 176.111 176.094 -0.332 0.000 1.043 39 V CA -0.627 61.542 62.300 -0.218 0.000 0.915 39 V CB 1.236 32.962 31.823 -0.161 0.000 0.988 39 V HN 0.871 nan 8.190 nan 0.000 0.466 40 E N 4.496 124.428 120.200 -0.447 0.000 2.175 40 E HA 0.624 4.974 4.350 -0.000 0.000 0.278 40 E C -1.378 174.871 176.600 -0.585 0.000 0.969 40 E CA -0.241 55.940 56.400 -0.364 0.000 0.796 40 E CB 1.634 31.208 29.700 -0.209 0.000 1.104 40 E HN 0.542 nan 8.360 nan 0.000 0.395 41 F N 0.446 120.357 119.950 -0.065 0.000 2.577 41 F HA 0.476 5.003 4.527 -0.000 0.000 0.318 41 F C 0.175 175.962 175.800 -0.023 0.000 1.065 41 F CA -0.740 57.229 58.000 -0.052 0.000 0.929 41 F CB 2.482 41.453 39.000 -0.049 0.000 1.237 41 F HN 0.159 nan 8.300 nan 0.000 0.468 42 T N 3.271 117.942 114.554 0.195 0.000 2.881 42 T HA 0.657 5.006 4.350 -0.000 0.000 0.290 42 T C -0.770 174.005 174.700 0.126 0.000 1.000 42 T CA -0.663 61.512 62.100 0.125 0.000 0.978 42 T CB 1.280 70.194 68.868 0.076 0.000 0.997 42 T HN 0.411 nan 8.240 nan 0.000 0.443 43 M N 2.839 122.507 119.600 0.114 0.000 2.326 43 M HA 0.477 4.957 4.480 -0.000 0.000 0.292 43 M C -1.181 175.198 176.300 0.131 0.000 1.081 43 M CA -0.956 54.419 55.300 0.125 0.000 0.919 43 M CB 2.568 35.241 32.600 0.122 0.000 1.634 43 M HN 0.245 nan 8.290 nan 0.000 0.451 44 V N 4.123 124.107 119.914 0.116 0.000 2.427 44 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 44 V C -0.032 176.109 176.094 0.079 0.000 1.034 44 V CA -0.601 61.753 62.300 0.090 0.000 0.893 44 V CB 1.788 33.650 31.823 0.065 0.000 0.982 44 V HN 0.692 nan 8.190 nan 0.000 0.452 45 I N 4.644 125.234 120.570 0.033 0.000 2.395 45 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 45 I C 0.151 176.212 176.117 -0.094 0.000 1.023 45 I CA 0.013 61.256 61.300 -0.095 0.000 1.350 45 I CB 0.673 38.530 38.000 -0.239 0.000 1.409 45 I HN 0.517 nan 8.210 nan 0.000 0.507 46 E N 6.407 126.537 120.200 -0.116 0.000 2.216 46 E HA 0.298 4.648 4.350 -0.000 0.000 0.260 46 E C -1.016 175.521 176.600 -0.105 0.000 0.880 46 E CA -0.562 55.794 56.400 -0.074 0.000 0.765 46 E CB 1.717 31.399 29.700 -0.029 0.000 1.174 46 E HN 0.495 nan 8.360 nan 0.000 0.417 47 E N 3.067 123.225 120.200 -0.070 0.000 2.152 47 E HA 0.195 4.545 4.350 -0.000 0.000 0.285 47 E C -0.139 176.454 176.600 -0.013 0.000 1.043 47 E CA -0.117 56.252 56.400 -0.053 0.000 0.839 47 E CB 0.766 30.468 29.700 0.003 0.000 1.069 47 E HN 0.305 nan 8.360 nan 0.000 0.399 48 K N 1.810 122.196 120.400 -0.024 0.000 2.532 48 K HA 0.425 4.745 4.320 -0.000 0.000 0.265 48 K C -0.990 175.568 176.600 -0.069 0.000 0.948 48 K CA -1.093 55.181 56.287 -0.022 0.000 0.842 48 K CB 1.708 34.188 32.500 -0.034 0.000 1.392 48 K HN 0.044 nan 8.250 nan 0.000 0.436 49 K N 2.490 122.827 120.400 -0.106 0.000 2.276 49 K HA 0.350 4.670 4.320 -0.000 0.000 0.283 49 K C 0.023 176.513 176.600 -0.183 0.000 1.044 49 K CA -0.427 55.715 56.287 -0.241 0.000 0.944 49 K CB 0.481 32.828 32.500 -0.255 0.000 1.012 49 K HN 0.618 nan 8.250 nan 0.000 0.472 50 I N -1.381 119.055 120.570 -0.222 0.000 2.828 50 I HA 0.488 4.658 4.170 -0.000 0.000 0.302 50 I C -0.761 175.221 176.117 -0.226 0.000 1.101 50 I CA -1.350 59.840 61.300 -0.182 0.000 1.031 50 I CB 1.930 39.838 38.000 -0.154 0.000 1.231 50 I HN 0.104 nan 8.210 nan 0.000 0.427 51 V N 5.087 124.895 119.914 -0.176 0.000 2.394 51 V HA 0.312 4.432 4.120 -0.000 0.000 0.282 51 V C 0.858 176.837 176.094 -0.190 0.000 1.031 51 V CA -0.380 61.811 62.300 -0.181 0.000 0.881 51 V CB 1.486 33.239 31.823 -0.117 0.000 0.982 51 V HN 0.805 nan 8.190 nan 0.000 0.451 52 I N 0.481 120.894 120.570 -0.263 0.000 4.018 52 I HA 0.479 4.649 4.170 -0.000 0.000 0.337 52 I C -0.008 176.026 176.117 -0.138 0.000 1.327 52 I CA -0.122 61.033 61.300 -0.241 0.000 1.100 52 I CB 0.483 38.215 38.000 -0.447 0.000 1.025 52 I HN 0.666 nan 8.210 nan 0.000 0.396 53 D N -1.409 118.928 120.400 -0.104 0.000 2.639 53 D HA 0.166 4.806 4.640 -0.000 0.000 0.271 53 D C -0.201 176.089 176.300 -0.016 0.000 1.254 53 D CA -0.556 53.431 54.000 -0.021 0.000 0.810 53 D CB 0.643 41.479 40.800 0.060 0.000 1.351 53 D HN -0.219 nan 8.370 nan 0.000 0.427 54 D N -0.237 120.166 120.400 0.004 0.000 2.264 54 D HA 0.028 4.668 4.640 -0.000 0.000 0.208 54 D C 1.796 178.103 176.300 0.011 0.000 0.966 54 D CA 1.512 55.514 54.000 0.004 0.000 0.864 54 D CB -0.264 40.541 40.800 0.010 0.000 0.933 54 D HN 0.525 nan 8.370 nan 0.000 0.499 55 A N -0.217 122.621 122.820 0.029 0.000 2.119 55 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 55 A C 1.849 179.447 177.584 0.023 0.000 1.153 55 A CA 1.379 53.440 52.037 0.042 0.000 0.692 55 A CB -0.179 18.875 19.000 0.090 0.000 0.799 55 A HN 0.277 nan 8.150 nan 0.000 0.458 56 G N -1.845 106.953 108.800 -0.004 0.000 2.144 56 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 56 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 56 G C 0.275 175.140 174.900 -0.058 0.000 0.988 56 G CA 0.150 45.231 45.100 -0.032 0.000 0.659 56 G HN 0.576 nan 8.290 nan 0.000 0.522 57 T N 1.470 115.981 114.554 -0.072 0.000 2.908 57 T HA 0.361 4.711 4.350 -0.000 0.000 0.301 57 T C 0.387 174.945 174.700 -0.237 0.000 1.019 57 T CA 0.678 62.689 62.100 -0.148 0.000 1.152 57 T CB 1.148 69.834 68.868 -0.303 0.000 0.966 57 T HN 0.426 nan 8.240 nan 0.000 0.540 58 E N 1.419 121.494 120.200 -0.209 0.000 2.202 58 E HA 0.606 4.956 4.350 -0.000 0.000 0.272 58 E C -0.935 175.484 176.600 -0.302 0.000 0.951 58 E CA -0.804 55.447 56.400 -0.249 0.000 0.813 58 E CB 1.879 31.464 29.700 -0.191 0.000 1.151 58 E HN 0.246 nan 8.360 nan 0.000 0.398 59 V N 2.498 122.181 119.914 -0.385 0.000 2.760 59 V HA 0.131 4.251 4.120 -0.000 0.000 0.309 59 V C -0.753 175.139 176.094 -0.338 0.000 1.077 59 V CA -0.803 61.268 62.300 -0.382 0.000 0.910 59 V CB 1.973 33.377 31.823 -0.698 0.000 1.008 59 V HN 0.690 nan 8.190 nan 0.000 0.424 60 H N 3.611 122.615 119.070 -0.111 0.000 3.008 60 H HA 0.480 5.036 4.556 -0.000 0.000 0.268 60 H C 0.419 175.658 175.328 -0.148 0.000 1.323 60 H CA 0.155 56.150 56.048 -0.089 0.000 1.401 60 H CB 1.101 30.846 29.762 -0.028 0.000 1.556 60 H HN 0.793 nan 8.280 nan 0.000 0.502 61 A N 3.952 126.713 122.820 -0.099 0.000 2.351 61 A HA 0.394 4.714 4.320 -0.000 0.000 0.257 61 A C 0.449 177.951 177.584 -0.137 0.000 1.087 61 A CA -0.334 51.645 52.037 -0.097 0.000 0.798 61 A CB 0.454 19.412 19.000 -0.070 0.000 1.033 61 A HN 0.713 nan 8.150 nan 0.000 0.488 62 M N 2.151 121.633 119.600 -0.196 0.000 2.006 62 M HA 0.448 4.928 4.480 -0.000 0.000 0.314 62 M C -0.234 175.881 176.300 -0.308 0.000 0.926 62 M CA 0.020 55.137 55.300 -0.305 0.000 0.906 62 M CB 1.464 33.824 32.600 -0.400 0.000 1.422 62 M HN 0.738 nan 8.290 nan 0.000 0.397 63 A N 3.062 125.728 122.820 -0.258 0.000 2.304 63 A HA 0.777 5.097 4.320 -0.000 0.000 0.314 63 A C -0.936 176.569 177.584 -0.133 0.000 1.187 63 A CA -0.512 51.428 52.037 -0.162 0.000 0.810 63 A CB 0.506 19.478 19.000 -0.047 0.000 1.183 63 A HN 0.649 nan 8.150 nan 0.000 0.487 64 F N 2.273 122.224 119.950 0.002 0.000 2.541 64 F HA 0.169 4.696 4.527 -0.000 0.000 0.378 64 F C 1.415 177.248 175.800 0.056 0.000 1.068 64 F CA 1.110 59.133 58.000 0.038 0.000 1.199 64 F CB 0.222 39.306 39.000 0.141 0.000 1.091 64 F HN 0.846 nan 8.300 nan 0.000 0.555 65 N N 2.032 120.869 118.700 0.228 0.000 2.800 65 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 65 N C 1.002 176.581 175.510 0.114 0.000 1.078 65 N CA 1.361 54.507 53.050 0.160 0.000 0.804 65 N CB -1.104 37.492 38.487 0.182 0.000 1.135 65 N HN 1.118 nan 8.380 nan 0.000 0.565 66 G N -2.478 106.371 108.800 0.081 0.000 2.184 66 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 66 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 66 G C 0.149 175.080 174.900 0.051 0.000 0.975 66 G CA 1.503 46.631 45.100 0.047 0.000 0.642 66 G HN 1.403 nan 8.290 nan 0.000 0.536 67 T N -2.867 111.737 114.554 0.083 0.000 2.916 67 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 67 T C -0.704 174.044 174.700 0.080 0.000 1.055 67 T CA -0.493 61.653 62.100 0.076 0.000 1.009 67 T CB 3.038 71.962 68.868 0.094 0.000 1.118 67 T HN 0.849 nan 8.240 nan 0.000 0.497 68 V N 3.719 123.665 119.914 0.054 0.000 2.409 68 V HA 0.492 4.612 4.120 -0.000 0.000 0.290 68 V C -2.094 173.995 176.094 -0.008 0.000 1.017 68 V CA -1.792 60.534 62.300 0.044 0.000 0.841 68 V CB 1.500 33.373 31.823 0.083 0.000 1.003 68 V HN 0.857 nan 8.190 nan 0.000 0.426 69 P HA 0.245 nan 4.420 nan 0.000 0.277 69 P C 0.315 177.680 177.300 0.108 0.000 1.271 69 P CA -0.026 63.072 63.100 -0.002 0.000 0.795 69 P CB 1.017 32.671 31.700 -0.077 0.000 1.101 70 G N 0.317 109.219 108.800 0.170 0.000 2.636 70 G HA2 0.309 4.269 3.960 -0.000 0.000 0.246 70 G HA3 0.309 4.269 3.960 -0.000 0.000 0.246 70 G C -2.259 172.819 174.900 0.296 0.000 1.216 70 G CA -0.994 44.283 45.100 0.296 0.000 0.854 70 G HN 0.427 nan 8.290 nan 0.000 0.572 71 P HA 0.102 nan 4.420 nan 0.000 0.272 71 P C -0.433 176.994 177.300 0.211 0.000 1.230 71 P CA -0.523 62.740 63.100 0.272 0.000 0.788 71 P CB 1.195 33.029 31.700 0.223 0.000 0.949 72 L N 2.923 124.216 121.223 0.117 0.000 2.319 72 L HA 0.278 4.618 4.340 -0.000 0.000 0.280 72 L C 0.234 177.095 176.870 -0.015 0.000 1.099 72 L CA 0.140 54.908 54.840 -0.119 0.000 0.828 72 L CB -0.145 41.755 42.059 -0.266 0.000 1.150 72 L HN 0.310 nan 8.230 nan 0.000 0.442 73 M N 5.003 124.544 119.600 -0.098 0.000 2.238 73 M HA 0.463 4.943 4.480 -0.000 0.000 0.350 73 M C -0.993 175.291 176.300 -0.027 0.000 1.138 73 M CA -0.625 54.534 55.300 -0.235 0.000 1.040 73 M CB 1.730 33.809 32.600 -0.870 0.000 1.639 73 M HN 0.284 nan 8.290 nan 0.000 0.451 74 V N 4.477 124.570 119.914 0.298 0.000 2.448 74 V HA 0.739 4.859 4.120 -0.000 0.000 0.295 74 V C -0.250 175.978 176.094 0.224 0.000 1.025 74 V CA -0.681 61.648 62.300 0.049 0.000 0.859 74 V CB 1.640 33.231 31.823 -0.387 0.000 0.988 74 V HN 0.763 nan 8.190 nan 0.000 0.431 75 V N 1.964 121.909 119.914 0.052 0.000 3.103 75 V HA 0.745 4.865 4.120 -0.000 0.000 0.311 75 V C -1.156 174.862 176.094 -0.128 0.000 1.322 75 V CA -0.862 61.476 62.300 0.063 0.000 1.063 75 V CB 2.332 34.198 31.823 0.072 0.000 1.090 75 V HN 0.832 nan 8.190 nan 0.000 0.462 76 H N -0.313 118.794 119.070 0.061 0.000 2.670 76 H HA 0.570 5.126 4.556 -0.000 0.000 0.361 76 H C -0.262 175.076 175.328 0.018 0.000 1.169 76 H CA -0.289 55.792 56.048 0.054 0.000 1.198 76 H CB 1.474 31.265 29.762 0.048 0.000 1.700 76 H HN 0.917 nan 8.280 nan 0.000 0.542 77 Q N 1.276 121.166 119.800 0.150 0.000 2.304 77 Q HA -0.109 4.231 4.340 -0.000 0.000 0.301 77 Q C -0.348 175.660 176.000 0.013 0.000 1.063 77 Q CA 0.690 56.534 55.803 0.068 0.000 0.947 77 Q CB 0.174 28.965 28.738 0.088 0.000 1.201 77 Q HN 0.734 nan 8.270 nan 0.000 0.389 78 D N 1.510 121.864 120.400 -0.076 0.000 3.028 78 D HA -0.170 4.470 4.640 -0.000 0.000 0.207 78 D C -0.845 175.323 176.300 -0.221 0.000 1.100 78 D CA 1.146 55.050 54.000 -0.161 0.000 0.995 78 D CB -0.571 40.183 40.800 -0.076 0.000 1.108 78 D HN 0.583 nan 8.370 nan 0.000 0.421 79 D N -1.004 119.304 120.400 -0.154 0.000 2.383 79 D HA 0.334 4.974 4.640 -0.000 0.000 0.248 79 D C 0.249 176.363 176.300 -0.310 0.000 1.170 79 D CA 0.080 54.026 54.000 -0.091 0.000 0.977 79 D CB 0.360 41.160 40.800 -0.001 0.000 1.120 79 D HN -0.017 nan 8.370 nan 0.000 0.481 80 Y N 0.020 120.222 120.300 -0.163 0.000 2.377 80 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 80 Y C 0.049 175.739 175.900 -0.349 0.000 1.011 80 Y CA -0.797 57.139 58.100 -0.273 0.000 1.093 80 Y CB 1.417 39.762 38.460 -0.192 0.000 1.201 80 Y HN 0.095 nan 8.280 nan 0.000 0.455 81 L N 3.538 124.438 121.223 -0.538 0.000 2.287 81 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 81 L C -0.690 175.964 176.870 -0.360 0.000 1.022 81 L CA -0.427 54.123 54.840 -0.483 0.000 0.814 81 L CB 0.986 42.510 42.059 -0.891 0.000 1.217 81 L HN 0.724 nan 8.230 nan 0.000 0.420 82 E N 5.824 125.958 120.200 -0.109 0.000 2.141 82 E HA 0.299 4.649 4.350 -0.000 0.000 0.259 82 E C -1.640 174.988 176.600 0.047 0.000 0.883 82 E CA -0.569 55.803 56.400 -0.047 0.000 0.744 82 E CB 1.365 31.032 29.700 -0.053 0.000 1.150 82 E HN 0.544 nan 8.360 nan 0.000 0.420 83 L N 4.684 125.953 121.223 0.077 0.000 2.287 83 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 83 L C -0.843 176.095 176.870 0.113 0.000 1.022 83 L CA -0.313 54.614 54.840 0.144 0.000 0.814 83 L CB 1.720 43.899 42.059 0.200 0.000 1.217 83 L HN 0.554 nan 8.230 nan 0.000 0.420 84 T N 6.124 120.739 114.554 0.102 0.000 2.728 84 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 84 T C -0.278 174.481 174.700 0.098 0.000 0.940 84 T CA -0.193 61.956 62.100 0.083 0.000 1.013 84 T CB 0.905 69.809 68.868 0.060 0.000 0.912 84 T HN 0.364 nan 8.240 nan 0.000 0.484 85 L N 5.921 127.207 121.223 0.104 0.000 2.313 85 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 85 L C -1.034 175.903 176.870 0.111 0.000 1.013 85 L CA -0.499 54.414 54.840 0.122 0.000 0.816 85 L CB 0.738 42.884 42.059 0.146 0.000 1.236 85 L HN 0.588 nan 8.230 nan 0.000 0.419 86 I N 4.610 125.245 120.570 0.109 0.000 2.406 86 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 86 I C -0.496 175.675 176.117 0.090 0.000 0.999 86 I CA -0.586 60.768 61.300 0.089 0.000 1.124 86 I CB 1.713 39.757 38.000 0.072 0.000 1.289 86 I HN 0.552 nan 8.210 nan 0.000 0.441 87 N N 8.268 127.023 118.700 0.092 0.000 2.621 87 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 87 N C -2.758 172.801 175.510 0.081 0.000 0.997 87 N CA -2.213 50.899 53.050 0.104 0.000 0.918 87 N CB 1.193 39.770 38.487 0.149 0.000 1.122 87 N HN 0.133 nan 8.380 nan 0.000 0.510 88 P HA 0.049 nan 4.420 nan 0.000 0.269 88 P C 0.543 177.874 177.300 0.051 0.000 1.209 88 P CA 0.020 63.151 63.100 0.051 0.000 0.776 88 P CB 0.494 32.218 31.700 0.041 0.000 0.876 89 E N 0.656 120.881 120.200 0.042 0.000 2.401 89 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 89 E C 0.759 177.380 176.600 0.035 0.000 1.023 89 E CA 1.445 57.867 56.400 0.037 0.000 0.859 89 E CB -0.887 28.831 29.700 0.030 0.000 0.780 89 E HN 0.484 nan 8.360 nan 0.000 0.523 90 T N -1.610 112.966 114.554 0.036 0.000 3.055 90 T HA -0.005 4.345 4.350 -0.000 0.000 0.265 90 T C 0.851 175.575 174.700 0.040 0.000 1.111 90 T CA -0.041 62.079 62.100 0.034 0.000 1.118 90 T CB -0.163 68.723 68.868 0.030 0.000 0.909 90 T HN -0.032 nan 8.240 nan 0.000 0.501 91 N N 2.082 120.813 118.700 0.051 0.000 2.381 91 N HA 0.274 5.014 4.740 -0.000 0.000 0.254 91 N C 1.322 176.867 175.510 0.058 0.000 1.264 91 N CA 0.566 53.657 53.050 0.069 0.000 0.942 91 N CB 1.298 39.855 38.487 0.115 0.000 1.190 91 N HN 0.486 nan 8.380 nan 0.000 0.495 92 T N -3.117 111.471 114.554 0.057 0.000 2.975 92 T HA 0.363 4.713 4.350 -0.000 0.000 0.257 92 T C 0.560 175.265 174.700 0.008 0.000 1.003 92 T CA -0.021 62.098 62.100 0.031 0.000 0.932 92 T CB -0.032 68.852 68.868 0.027 0.000 1.087 92 T HN 0.205 nan 8.240 nan 0.000 0.512 93 L N 1.496 122.708 121.223 -0.019 0.000 2.319 93 L HA 0.652 4.992 4.340 -0.000 0.000 0.267 93 L C 0.128 176.823 176.870 -0.292 0.000 1.011 93 L CA -1.455 53.304 54.840 -0.134 0.000 0.818 93 L CB 1.886 43.844 42.059 -0.167 0.000 1.316 93 L HN 0.135 nan 8.230 nan 0.000 0.432 94 M N 1.652 121.105 119.600 -0.244 0.000 2.250 94 M HA 0.331 4.811 4.480 -0.000 0.000 0.344 94 M C -1.108 174.958 176.300 -0.391 0.000 1.150 94 M CA 0.367 55.548 55.300 -0.199 0.000 1.147 94 M CB 0.415 32.960 32.600 -0.092 0.000 1.498 94 M HN 0.545 nan 8.290 nan 0.000 0.461 95 H N 2.531 121.635 119.070 0.058 0.000 2.949 95 H HA 0.603 5.159 4.556 -0.000 0.000 0.356 95 H C -0.935 174.424 175.328 0.051 0.000 1.212 95 H CA -0.631 55.447 56.048 0.049 0.000 1.136 95 H CB 1.918 31.704 29.762 0.042 0.000 1.869 95 H HN 0.814 nan 8.280 nan 0.000 0.556 96 N N 0.351 119.182 118.700 0.219 0.000 3.449 96 N HA 0.394 5.134 4.740 -0.000 0.000 0.312 96 N C -1.468 174.175 175.510 0.223 0.000 1.582 96 N CA -0.680 52.473 53.050 0.172 0.000 0.850 96 N CB 1.935 40.477 38.487 0.092 0.000 1.822 96 N HN 0.631 nan 8.380 nan 0.000 0.577 97 I N -0.696 119.947 120.570 0.121 0.000 2.722 97 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 97 I C -1.924 174.127 176.117 -0.109 0.000 1.267 97 I CA -0.475 60.828 61.300 0.005 0.000 1.036 97 I CB 1.975 39.874 38.000 -0.167 0.000 1.281 97 I HN 0.586 nan 8.210 nan 0.000 0.423 98 D N 7.203 127.444 120.400 -0.264 0.000 2.440 98 D HA 0.330 4.970 4.640 -0.000 0.000 0.239 98 D C -1.553 174.534 176.300 -0.355 0.000 1.084 98 D CA -0.078 53.760 54.000 -0.269 0.000 0.843 98 D CB 0.882 41.444 40.800 -0.397 0.000 1.097 98 D HN 0.208 nan 8.370 nan 0.000 0.531 99 F N 2.822 122.620 119.950 -0.253 0.000 2.391 99 F HA 0.254 4.781 4.527 -0.000 0.000 0.359 99 F C 1.877 177.572 175.800 -0.175 0.000 1.122 99 F CA -0.491 57.343 58.000 -0.277 0.000 1.120 99 F CB 1.123 39.772 39.000 -0.584 0.000 1.142 99 F HN 0.504 nan 8.300 nan 0.000 0.483 100 H N 1.905 120.993 119.070 0.029 0.000 2.545 100 H HA -0.080 4.476 4.556 -0.000 0.000 0.282 100 H C 1.843 177.113 175.328 -0.097 0.000 1.020 100 H CA 0.526 56.615 56.048 0.068 0.000 1.243 100 H CB 0.472 30.384 29.762 0.250 0.000 1.377 100 H HN 0.751 nan 8.280 nan 0.000 0.581 101 A N 0.996 123.645 122.820 -0.284 0.000 2.123 101 A HA 0.282 4.602 4.320 -0.000 0.000 0.214 101 A C 1.412 178.606 177.584 -0.650 0.000 1.152 101 A CA 0.463 51.881 52.037 -1.032 0.000 0.728 101 A CB -0.001 18.460 19.000 -0.898 0.000 0.814 101 A HN 0.315 nan 8.150 nan 0.000 0.464 102 A N -0.761 121.648 122.820 -0.685 0.000 2.264 102 A HA 0.601 4.921 4.320 -0.000 0.000 0.304 102 A C 0.007 177.411 177.584 -0.301 0.000 1.100 102 A CA -0.094 51.504 52.037 -0.732 0.000 0.839 102 A CB 0.353 18.618 19.000 -1.225 0.000 1.121 102 A HN 0.151 nan 8.150 nan 0.000 0.496 103 T N 0.637 115.085 114.554 -0.177 0.000 2.833 103 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 103 T C 0.031 174.701 174.700 -0.050 0.000 1.015 103 T CA 0.583 62.633 62.100 -0.083 0.000 0.963 103 T CB 0.802 69.646 68.868 -0.041 0.000 0.955 103 T HN 2.146 nan 8.240 nan 0.000 0.449 104 G N 1.993 110.768 108.800 -0.041 0.000 2.539 104 G HA2 0.426 4.386 3.960 -0.000 0.000 0.686 104 G HA3 0.426 4.386 3.960 -0.000 0.000 0.686 104 G C 0.145 175.036 174.900 -0.015 0.000 1.258 104 G CA -0.306 44.784 45.100 -0.017 0.000 0.846 104 G HN 1.692 nan 8.290 nan 0.000 0.647 105 A N -0.348 122.473 122.820 0.001 0.000 2.596 105 A HA 0.103 4.423 4.320 -0.000 0.000 0.300 105 A C 1.425 179.012 177.584 0.006 0.000 1.495 105 A CA 1.730 53.772 52.037 0.008 0.000 0.769 105 A CB -1.880 17.130 19.000 0.017 0.000 1.047 105 A HN 2.538 nan 8.150 nan 0.000 0.436 106 L N -3.661 117.565 121.223 0.004 0.000 3.597 106 L HA -0.258 4.082 4.340 -0.000 0.000 0.440 106 L C 1.588 178.457 176.870 -0.002 0.000 1.277 106 L CA 0.726 55.572 54.840 0.010 0.000 0.852 106 L CB -2.094 39.978 42.059 0.023 0.000 1.708 106 L HN 2.315 nan 8.230 nan 0.000 0.885 107 G N -1.536 107.250 108.800 -0.024 0.000 2.168 107 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.263 107 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.263 107 G C 1.177 176.054 174.900 -0.038 0.000 0.977 107 G CA 0.795 45.863 45.100 -0.052 0.000 0.659 107 G HN 1.932 nan 8.290 nan 0.000 0.533 108 G N -1.861 106.935 108.800 -0.007 0.000 2.231 108 G HA2 0.134 4.094 3.960 -0.000 0.000 0.206 108 G HA3 0.134 4.094 3.960 -0.000 0.000 0.206 108 G C 1.989 176.918 174.900 0.049 0.000 0.996 108 G CA 1.035 46.161 45.100 0.043 0.000 0.645 108 G HN 1.828 nan 8.290 nan 0.000 0.498 109 G N 0.954 109.768 108.800 0.023 0.000 2.469 109 G HA2 0.134 4.094 3.960 -0.000 0.000 0.219 109 G HA3 0.134 4.094 3.960 -0.000 0.000 0.219 109 G C 1.767 176.687 174.900 0.034 0.000 1.150 109 G CA 1.904 47.019 45.100 0.025 0.000 0.763 109 G HN 1.532 nan 8.290 nan 0.000 0.561 110 G N 0.040 108.858 108.800 0.029 0.000 2.559 110 G HA2 0.096 4.056 3.960 -0.000 0.000 0.216 110 G HA3 0.096 4.056 3.960 -0.000 0.000 0.216 110 G C 1.409 176.329 174.900 0.033 0.000 1.126 110 G CA 0.356 45.473 45.100 0.028 0.000 0.778 110 G HN 0.458 nan 8.290 nan 0.000 0.543 111 L N 0.502 121.750 121.223 0.042 0.000 2.766 111 L HA 0.203 4.543 4.340 -0.000 0.000 0.242 111 L C 1.606 178.512 176.870 0.059 0.000 1.136 111 L CA 0.700 55.568 54.840 0.048 0.000 0.933 111 L CB 0.605 42.695 42.059 0.052 0.000 1.241 111 L HN 0.217 nan 8.230 nan 0.000 0.522 112 T N -4.860 109.734 114.554 0.067 0.000 3.252 112 T HA 0.214 4.564 4.350 -0.000 0.000 0.286 112 T C 0.332 175.080 174.700 0.081 0.000 1.013 112 T CA -0.413 61.736 62.100 0.082 0.000 0.914 112 T CB -0.061 68.871 68.868 0.107 0.000 1.131 112 T HN 0.075 nan 8.240 nan 0.000 0.529 113 E N 2.656 122.892 120.200 0.059 0.000 2.159 113 E HA 0.313 4.663 4.350 -0.000 0.000 0.272 113 E C -0.012 176.619 176.600 0.052 0.000 1.138 113 E CA -0.182 56.248 56.400 0.049 0.000 0.915 113 E CB 0.252 29.968 29.700 0.027 0.000 1.028 113 E HN 0.703 nan 8.360 nan 0.000 0.423 114 I N 0.556 121.168 120.570 0.070 0.000 2.433 114 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 114 I C -0.307 175.845 176.117 0.059 0.000 1.001 114 I CA -1.015 60.326 61.300 0.069 0.000 1.119 114 I CB 1.535 39.590 38.000 0.091 0.000 1.289 114 I HN 0.165 nan 8.210 nan 0.000 0.438 115 N N 5.584 124.308 118.700 0.040 0.000 2.434 115 N HA 0.404 5.144 4.740 -0.000 0.000 0.266 115 N C -2.619 172.919 175.510 0.046 0.000 1.223 115 N CA -1.281 51.785 53.050 0.027 0.000 0.972 115 N CB 0.497 38.993 38.487 0.015 0.000 1.207 115 N HN 0.441 nan 8.380 nan 0.000 0.525 116 P HA 0.026 nan 4.420 nan 0.000 0.264 116 P C 0.493 177.820 177.300 0.044 0.000 1.183 116 P CA 1.001 64.133 63.100 0.055 0.000 0.763 116 P CB 0.457 32.183 31.700 0.044 0.000 0.807 117 G N 1.402 110.230 108.800 0.047 0.000 2.175 117 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 117 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 117 G C -0.035 174.889 174.900 0.040 0.000 0.982 117 G CA -0.290 44.833 45.100 0.039 0.000 0.641 117 G HN 0.542 nan 8.290 nan 0.000 0.527 118 E N -0.096 120.133 120.200 0.048 0.000 2.281 118 E HA 0.669 5.019 4.350 -0.000 0.000 0.262 118 E C -0.007 176.628 176.600 0.059 0.000 0.933 118 E CA -0.790 55.639 56.400 0.049 0.000 0.809 118 E CB 1.692 31.420 29.700 0.047 0.000 1.242 118 E HN 0.475 nan 8.360 nan 0.000 0.418 119 K N -0.474 119.959 120.400 0.055 0.000 2.495 119 K HA 0.725 5.045 4.320 -0.000 0.000 0.268 119 K C -1.125 175.511 176.600 0.060 0.000 1.008 119 K CA -0.719 55.606 56.287 0.062 0.000 0.882 119 K CB 2.468 35.001 32.500 0.055 0.000 1.443 119 K HN 0.418 nan 8.250 nan 0.000 0.447 120 T N 0.366 114.961 114.554 0.068 0.000 2.885 120 T HA 0.502 4.851 4.350 -0.000 0.000 0.322 120 T C -1.798 172.944 174.700 0.070 0.000 1.387 120 T CA -0.803 61.336 62.100 0.065 0.000 1.041 120 T CB 0.989 69.901 68.868 0.074 0.000 1.287 120 T HN 0.574 nan 8.240 nan 0.000 0.491 121 I N 3.868 124.474 120.570 0.060 0.000 2.439 121 I HA 0.531 4.701 4.170 -0.000 0.000 0.285 121 I C -1.070 175.086 176.117 0.065 0.000 1.021 121 I CA -0.948 60.387 61.300 0.059 0.000 1.091 121 I CB 1.802 39.823 38.000 0.036 0.000 1.242 121 I HN 0.426 nan 8.210 nan 0.000 0.439 122 L N 7.402 128.678 121.223 0.088 0.000 2.329 122 L HA 0.634 4.974 4.340 -0.000 0.000 0.279 122 L C -0.649 176.271 176.870 0.084 0.000 1.014 122 L CA -0.179 54.722 54.840 0.103 0.000 0.814 122 L CB 1.609 43.763 42.059 0.158 0.000 1.257 122 L HN 0.607 nan 8.230 nan 0.000 0.424 123 R N 4.417 124.965 120.500 0.081 0.000 2.621 123 R HA 0.673 5.013 4.340 -0.000 0.000 0.292 123 R C -1.888 174.492 176.300 0.132 0.000 0.969 123 R CA -0.560 55.564 56.100 0.040 0.000 0.887 123 R CB 1.370 31.679 30.300 0.015 0.000 1.180 123 R HN 0.689 nan 8.270 nan 0.000 0.450 124 F N 0.532 120.452 119.950 -0.050 0.000 2.613 124 F HA 0.500 5.027 4.527 -0.000 0.000 0.310 124 F C -1.342 174.393 175.800 -0.109 0.000 1.085 124 F CA -1.228 56.728 58.000 -0.073 0.000 0.945 124 F CB 1.335 40.225 39.000 -0.183 0.000 1.298 124 F HN 0.286 nan 8.300 nan 0.000 0.455 125 K N 2.130 122.511 120.400 -0.032 0.000 2.258 125 K HA 0.678 4.998 4.320 -0.000 0.000 0.284 125 K C -0.405 176.095 176.600 -0.166 0.000 1.051 125 K CA -0.530 55.509 56.287 -0.413 0.000 0.923 125 K CB 1.231 33.477 32.500 -0.423 0.000 1.046 125 K HN 0.930 nan 8.250 nan 0.000 0.474 126 A N 3.939 126.580 122.820 -0.298 0.000 3.004 126 A HA 0.067 4.387 4.320 -0.000 0.000 0.286 126 A C 1.069 178.592 177.584 -0.101 0.000 1.632 126 A CA -0.328 51.641 52.037 -0.113 0.000 1.339 126 A CB -0.650 18.256 19.000 -0.157 0.000 1.136 126 A HN 0.926 nan 8.150 nan 0.000 0.577 127 T N -1.349 113.160 114.554 -0.076 0.000 3.035 127 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 127 T C 0.637 175.339 174.700 0.003 0.000 1.109 127 T CA 0.946 63.016 62.100 -0.050 0.000 1.119 127 T CB -0.223 68.621 68.868 -0.039 0.000 0.900 127 T HN 0.515 nan 8.240 nan 0.000 0.503 128 K N 2.449 122.860 120.400 0.018 0.000 2.345 128 K HA 0.458 4.778 4.320 -0.000 0.000 0.255 128 K C -3.030 173.706 176.600 0.227 0.000 0.934 128 K CA -2.502 53.860 56.287 0.125 0.000 0.801 128 K CB 2.283 34.896 32.500 0.188 0.000 1.137 128 K HN 0.067 nan 8.250 nan 0.000 0.424 129 P HA 0.301 nan 4.420 nan 0.000 0.285 129 P C -0.237 177.110 177.300 0.078 0.000 1.259 129 P CA 0.037 63.295 63.100 0.264 0.000 0.794 129 P CB 1.534 33.407 31.700 0.289 0.000 0.940 130 G N 1.148 109.854 108.800 -0.156 0.000 2.369 130 G HA2 0.301 4.261 3.960 -0.000 0.000 0.293 130 G HA3 0.301 4.261 3.960 -0.000 0.000 0.293 130 G C -1.143 173.359 174.900 -0.664 0.000 1.301 130 G CA -0.329 44.057 45.100 -1.190 0.000 0.913 130 G HN 0.502 nan 8.290 nan 0.000 0.540 131 V N -2.080 117.341 119.914 -0.821 0.000 2.532 131 V HA 0.939 5.059 4.120 -0.000 0.000 0.295 131 V C -0.486 175.313 176.094 -0.492 0.000 1.041 131 V CA -0.971 61.119 62.300 -0.349 0.000 0.926 131 V CB 1.017 32.705 31.823 -0.227 0.000 0.992 131 V HN 0.826 nan 8.190 nan 0.000 0.457 132 F N 1.297 121.205 119.950 -0.069 0.000 2.601 132 F HA 0.661 5.188 4.527 0.000 0.000 0.309 132 F C 0.030 175.813 175.800 -0.027 0.000 1.089 132 F CA -1.033 56.972 58.000 0.007 0.000 0.940 132 F CB 2.242 41.286 39.000 0.074 0.000 1.273 132 F HN 0.412 nan 8.300 nan 0.000 0.450 133 V N 2.304 122.287 119.914 0.116 0.000 2.881 133 V HA 0.201 4.321 4.120 -0.000 0.000 0.303 133 V C -0.854 175.111 176.094 -0.215 0.000 1.070 133 V CA -0.295 61.928 62.300 -0.129 0.000 1.074 133 V CB 1.021 32.721 31.823 -0.206 0.000 1.012 133 V HN 0.641 nan 8.190 nan 0.000 0.482 134 Y N 2.193 122.317 120.300 -0.293 0.000 2.512 134 Y HA 0.871 5.421 4.550 -0.000 0.000 0.348 134 Y C -0.623 175.092 175.900 -0.308 0.000 0.990 134 Y CA -1.463 56.329 58.100 -0.513 0.000 1.033 134 Y CB 1.369 39.312 38.460 -0.861 0.000 1.259 134 Y HN 0.860 nan 8.280 nan 0.000 0.461 135 H N 0.023 119.063 119.070 -0.050 0.000 3.037 135 H HA 0.512 5.068 4.556 -0.000 0.000 0.336 135 H C -1.486 173.985 175.328 0.238 0.000 1.323 135 H CA -1.485 54.644 56.048 0.136 0.000 1.159 135 H CB 0.769 30.545 29.762 0.023 0.000 1.882 135 H HN 1.129 nan 8.280 nan 0.000 0.535 136 C N 1.809 121.416 119.300 0.511 0.000 2.657 136 C HA 0.776 5.236 4.460 -0.000 0.000 0.404 136 C C 0.675 175.863 174.990 0.330 0.000 1.291 136 C CA 0.690 59.924 59.018 0.359 0.000 2.218 136 C CB -0.910 26.991 27.740 0.269 0.000 2.687 136 C HN 1.007 nan 8.230 nan 0.000 0.634 137 A N 6.102 129.022 122.820 0.167 0.000 3.277 137 A HA 0.521 4.841 4.320 -0.000 0.000 0.281 137 A C -2.972 174.622 177.584 0.017 0.000 1.179 137 A CA -0.667 51.455 52.037 0.143 0.000 0.879 137 A CB 0.275 19.400 19.000 0.208 0.000 1.374 137 A HN 0.702 nan 8.150 nan 0.000 0.590 138 P HA 0.383 nan 4.420 nan 0.000 0.282 138 P C -2.673 174.591 177.300 -0.060 0.000 1.274 138 P CA -1.155 61.860 63.100 -0.141 0.000 0.770 138 P CB 0.336 31.821 31.700 -0.357 0.000 0.867 139 P HA -0.049 nan 4.420 nan 0.000 0.259 139 P C 1.160 178.463 177.300 0.006 0.000 1.163 139 P CA 1.607 64.710 63.100 0.005 0.000 0.760 139 P CB -0.026 31.676 31.700 0.004 0.000 0.762 140 G N 3.016 111.833 108.800 0.028 0.000 2.205 140 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 140 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 140 G C 0.512 175.458 174.900 0.077 0.000 0.980 140 G CA 0.110 45.233 45.100 0.038 0.000 0.632 140 G HN 0.501 nan 8.290 nan 0.000 0.533 141 M N 0.592 120.248 119.600 0.093 0.000 2.848 141 M HA 0.280 4.760 4.480 -0.000 0.000 0.420 141 M C 1.875 178.320 176.300 0.243 0.000 1.304 141 M CA 0.013 55.448 55.300 0.225 0.000 0.844 141 M CB 0.440 33.191 32.600 0.252 0.000 1.451 141 M HN 0.044 nan 8.290 nan 0.000 0.511 142 V N 2.501 122.504 119.914 0.148 0.000 2.219 142 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 142 V C -0.190 176.014 176.094 0.184 0.000 1.053 142 V CA 2.382 64.766 62.300 0.141 0.000 1.009 142 V CB -1.871 30.020 31.823 0.114 0.000 0.636 142 V HN 0.281 nan 8.190 nan 0.000 0.445 143 P HA -0.206 nan 4.420 nan 0.000 0.218 143 P C 1.480 178.921 177.300 0.234 0.000 1.149 143 P CA 1.800 64.979 63.100 0.132 0.000 0.817 143 P CB -0.192 31.544 31.700 0.061 0.000 0.785 144 W N 1.317 122.701 121.300 0.139 0.000 2.358 144 W HA -0.161 4.499 4.660 -0.000 0.000 0.303 144 W C 2.511 179.153 176.519 0.206 0.000 1.208 144 W CA 1.596 59.046 57.345 0.175 0.000 1.274 144 W CB -1.270 28.371 29.460 0.302 0.000 1.138 144 W HN 0.095 nan 8.180 nan 0.000 0.515 145 H N -1.457 117.640 119.070 0.045 0.000 2.357 145 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 145 H C 2.179 177.465 175.328 -0.069 0.000 1.082 145 H CA 1.956 57.933 56.048 -0.118 0.000 1.342 145 H CB -0.436 29.340 29.762 0.025 0.000 1.389 145 H HN -0.015 nan 8.280 nan 0.000 0.511 146 V N 1.329 121.328 119.914 0.142 0.000 2.343 146 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 146 V C 2.619 178.725 176.094 0.020 0.000 1.051 146 V CA 1.701 64.038 62.300 0.062 0.000 1.036 146 V CB -0.461 31.356 31.823 -0.009 0.000 0.654 146 V HN 0.380 nan 8.190 nan 0.000 0.451 147 V N -3.049 116.899 119.914 0.056 0.000 3.630 147 V HA 0.151 4.271 4.120 -0.000 0.000 0.273 147 V C 1.503 177.692 176.094 0.158 0.000 1.248 147 V CA 1.205 63.566 62.300 0.103 0.000 1.170 147 V CB -0.100 31.867 31.823 0.241 0.000 0.899 147 V HN 0.390 nan 8.190 nan 0.000 0.457 148 S N 0.855 116.576 115.700 0.035 0.000 2.597 148 S HA 0.499 4.969 4.470 -0.000 0.000 0.224 148 S C 1.554 176.207 174.600 0.087 0.000 0.955 148 S CA 0.601 58.813 58.200 0.021 0.000 0.933 148 S CB 0.294 63.276 63.200 -0.364 0.000 0.788 148 S HN 1.293 nan 8.310 nan 0.000 0.488 149 G N 1.679 110.513 108.800 0.056 0.000 2.141 149 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.231 149 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.231 149 G C 0.182 175.079 174.900 -0.006 0.000 0.984 149 G CA 0.052 45.164 45.100 0.019 0.000 0.660 149 G HN 0.489 nan 8.290 nan 0.000 0.525 150 M N 1.577 121.160 119.600 -0.029 0.000 3.586 150 M HA 0.415 4.895 4.480 -0.000 0.000 0.225 150 M C 0.292 176.741 176.300 0.250 0.000 1.428 150 M CA 0.133 55.408 55.300 -0.042 0.000 1.613 150 M CB -0.587 31.893 32.600 -0.201 0.000 1.063 150 M HN 0.585 nan 8.290 nan 0.000 0.593 151 N N 0.029 118.883 118.700 0.257 0.000 2.859 151 N HA 0.865 5.605 4.740 -0.000 0.000 0.250 151 N C -0.834 174.577 175.510 -0.165 0.000 1.341 151 N CA -0.846 52.272 53.050 0.113 0.000 0.881 151 N CB 1.299 39.803 38.487 0.028 0.000 1.516 151 N HN 0.192 nan 8.380 nan 0.000 0.503 152 G N -0.807 107.534 108.800 -0.764 0.000 2.677 152 G HA2 0.900 4.860 3.960 -0.000 0.000 0.283 152 G HA3 0.900 4.860 3.960 -0.000 0.000 0.283 152 G C -1.782 172.557 174.900 -0.936 0.000 1.221 152 G CA -0.256 44.346 45.100 -0.831 0.000 0.851 152 G HN 1.118 nan 8.290 nan 0.000 0.504 153 A N -1.004 121.343 122.820 -0.789 0.000 2.609 153 A HA 0.827 5.147 4.320 -0.000 0.000 0.291 153 A C -1.090 176.430 177.584 -0.107 0.000 1.096 153 A CA -0.118 51.680 52.037 -0.399 0.000 0.684 153 A CB 1.204 19.946 19.000 -0.429 0.000 1.282 153 A HN 1.946 nan 8.150 nan 0.000 0.412 154 I N -1.863 118.744 120.570 0.062 0.000 3.042 154 I HA 0.862 5.032 4.170 -0.000 0.000 0.310 154 I C -0.778 175.369 176.117 0.051 0.000 1.117 154 I CA -1.142 60.202 61.300 0.073 0.000 1.003 154 I CB 2.282 40.403 38.000 0.202 0.000 1.228 154 I HN 0.792 nan 8.210 nan 0.000 0.443 155 M N 4.784 124.385 119.600 0.002 0.000 2.190 155 M HA 0.562 5.042 4.480 -0.000 0.000 0.312 155 M C -1.937 174.402 176.300 0.065 0.000 0.990 155 M CA -0.670 54.649 55.300 0.032 0.000 0.927 155 M CB 1.841 34.411 32.600 -0.050 0.000 1.571 155 M HN 0.540 nan 8.290 nan 0.000 0.427 156 V N 6.803 126.818 119.914 0.168 0.000 2.294 156 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 156 V C -0.075 176.141 176.094 0.204 0.000 1.027 156 V CA -0.570 61.812 62.300 0.135 0.000 0.823 156 V CB 0.778 32.704 31.823 0.171 0.000 1.030 156 V HN 0.830 nan 8.190 nan 0.000 0.457 157 L N 7.057 128.296 121.223 0.028 0.000 2.417 157 L HA 0.363 4.703 4.340 -0.000 0.000 0.268 157 L C -2.121 174.832 176.870 0.138 0.000 1.158 157 L CA -1.553 53.305 54.840 0.031 0.000 0.819 157 L CB 0.991 42.921 42.059 -0.215 0.000 1.112 157 L HN 0.359 nan 8.230 nan 0.000 0.458 158 P HA 0.097 nan 4.420 nan 0.000 0.269 158 P C 0.018 177.447 177.300 0.216 0.000 1.215 158 P CA -0.202 62.990 63.100 0.153 0.000 0.780 158 P CB 0.521 32.279 31.700 0.095 0.000 0.898 159 R N 2.034 122.632 120.500 0.163 0.000 2.152 159 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 159 R C 1.280 177.613 176.300 0.056 0.000 1.117 159 R CA 1.182 57.344 56.100 0.104 0.000 0.981 159 R CB -0.231 30.086 30.300 0.028 0.000 0.870 159 R HN 0.610 nan 8.270 nan 0.000 0.451 160 E N 0.820 121.071 120.200 0.085 0.000 2.394 160 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 160 E C 0.611 177.297 176.600 0.143 0.000 1.044 160 E CA 0.475 56.936 56.400 0.101 0.000 0.939 160 E CB -0.175 29.588 29.700 0.106 0.000 1.089 160 E HN 0.273 nan 8.360 nan 0.000 0.456 161 G N 0.953 109.812 108.800 0.100 0.000 2.750 161 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.228 161 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.228 161 G C -0.461 174.396 174.900 -0.072 0.000 1.367 161 G CA -0.204 44.895 45.100 -0.003 0.000 0.871 161 G HN 0.261 nan 8.290 nan 0.000 0.560 162 L N 0.413 121.494 121.223 -0.236 0.000 2.418 162 L HA 0.678 5.018 4.340 -0.000 0.000 0.265 162 L C 0.603 177.264 176.870 -0.349 0.000 1.143 162 L CA -0.500 54.155 54.840 -0.309 0.000 0.809 162 L CB 1.151 42.990 42.059 -0.367 0.000 1.124 162 L HN 0.709 nan 8.230 nan 0.000 0.456 163 H N -1.282 117.729 119.070 -0.099 0.000 2.980 163 H HA 0.283 4.839 4.556 -0.000 0.000 0.367 163 H C -0.889 174.412 175.328 -0.045 0.000 1.206 163 H CA -0.923 55.072 56.048 -0.089 0.000 1.126 163 H CB 1.398 31.129 29.762 -0.051 0.000 1.838 163 H HN 0.636 nan 8.280 nan 0.000 0.552 164 D N -0.202 120.149 120.400 -0.082 0.000 2.425 164 D HA 0.124 4.764 4.640 -0.000 0.000 0.274 164 D C 1.606 177.917 176.300 0.019 0.000 1.242 164 D CA -0.150 53.746 54.000 -0.173 0.000 1.060 164 D CB -0.075 40.498 40.800 -0.377 0.000 1.112 164 D HN 0.636 nan 8.370 nan 0.000 0.561 165 G N -1.185 107.621 108.800 0.011 0.000 2.471 165 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 165 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 165 G C 1.097 176.019 174.900 0.036 0.000 1.125 165 G CA 0.270 45.395 45.100 0.043 0.000 0.775 165 G HN 0.301 nan 8.290 nan 0.000 0.548 166 K N 0.076 120.491 120.400 0.024 0.000 2.372 166 K HA 0.232 4.552 4.320 -0.000 0.000 0.200 166 K C 1.473 178.084 176.600 0.017 0.000 1.022 166 K CA 0.436 56.734 56.287 0.018 0.000 1.125 166 K CB 0.693 33.201 32.500 0.015 0.000 0.855 166 K HN 0.336 nan 8.250 nan 0.000 0.524 167 G N 1.468 110.288 108.800 0.033 0.000 2.176 167 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 167 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 167 G C -0.023 174.964 174.900 0.145 0.000 0.986 167 G CA -0.134 44.991 45.100 0.041 0.000 0.643 167 G HN 0.215 nan 8.290 nan 0.000 0.522 168 K N 1.303 121.748 120.400 0.075 0.000 2.276 168 K HA 0.708 5.028 4.320 -0.000 0.000 0.283 168 K C 0.860 177.421 176.600 -0.064 0.000 1.044 168 K CA 0.589 56.891 56.287 0.026 0.000 0.944 168 K CB 1.130 33.601 32.500 -0.048 0.000 1.012 168 K HN 0.708 nan 8.250 nan 0.000 0.472 169 A N 3.895 126.620 122.820 -0.158 0.000 2.498 169 A HA 0.234 4.554 4.320 -0.000 0.000 0.239 169 A C -0.562 176.776 177.584 -0.410 0.000 1.068 169 A CA 0.105 51.829 52.037 -0.522 0.000 0.766 169 A CB -0.146 18.620 19.000 -0.390 0.000 1.003 169 A HN 0.671 nan 8.150 nan 0.000 0.497 170 L N 2.685 123.626 121.223 -0.471 0.000 2.372 170 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 170 L C -0.425 176.347 176.870 -0.164 0.000 0.989 170 L CA -0.220 54.342 54.840 -0.464 0.000 0.841 170 L CB 2.066 43.653 42.059 -0.788 0.000 1.225 170 L HN 0.707 nan 8.230 nan 0.000 0.414 171 T N 1.886 116.458 114.554 0.029 0.000 2.791 171 T HA 0.432 4.782 4.350 -0.000 0.000 0.288 171 T C -0.530 174.304 174.700 0.224 0.000 0.999 171 T CA -0.434 61.674 62.100 0.014 0.000 0.952 171 T CB 0.481 69.298 68.868 -0.086 0.000 0.938 171 T HN 0.287 nan 8.240 nan 0.000 0.444 172 Y N 0.769 121.211 120.300 0.236 0.000 2.307 172 Y HA 0.509 5.059 4.550 -0.000 0.000 0.324 172 Y C 0.773 176.660 175.900 -0.023 0.000 1.238 172 Y CA -1.157 56.954 58.100 0.017 0.000 1.280 172 Y CB 0.546 38.960 38.460 -0.075 0.000 1.248 172 Y HN 0.404 nan 8.280 nan 0.000 0.508 173 D N 0.589 121.061 120.400 0.119 0.000 2.240 173 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 173 D C 0.150 176.512 176.300 0.104 0.000 0.963 173 D CA 1.043 55.080 54.000 0.063 0.000 0.863 173 D CB 0.322 41.141 40.800 0.032 0.000 0.973 173 D HN 0.723 nan 8.370 nan 0.000 0.501 174 K N -0.190 120.297 120.400 0.145 0.000 2.555 174 K HA 0.536 4.856 4.320 -0.000 0.000 0.279 174 K C -1.596 174.966 176.600 -0.063 0.000 0.986 174 K CA -0.810 55.505 56.287 0.047 0.000 0.880 174 K CB 2.330 34.774 32.500 -0.093 0.000 1.474 174 K HN -0.049 nan 8.250 nan 0.000 0.433 175 I N 1.048 121.490 120.570 -0.213 0.000 2.686 175 I HA 0.516 4.686 4.170 -0.000 0.000 0.295 175 I C -1.940 173.974 176.117 -0.338 0.000 1.114 175 I CA -0.875 60.239 61.300 -0.309 0.000 1.038 175 I CB 1.754 39.541 38.000 -0.356 0.000 1.238 175 I HN 0.713 nan 8.210 nan 0.000 0.420 176 Y N 5.760 126.024 120.300 -0.059 0.000 2.536 176 Y HA 0.447 4.997 4.550 -0.000 0.000 0.347 176 Y C -1.175 174.705 175.900 -0.034 0.000 1.000 176 Y CA -0.558 57.484 58.100 -0.097 0.000 1.051 176 Y CB 1.831 40.179 38.460 -0.186 0.000 1.259 176 Y HN 0.421 nan 8.280 nan 0.000 0.468 177 Y N 2.328 122.622 120.300 -0.010 0.000 2.345 177 Y HA 0.673 5.223 4.550 -0.000 0.000 0.331 177 Y C -1.551 174.250 175.900 -0.166 0.000 0.959 177 Y CA -1.905 56.149 58.100 -0.076 0.000 1.204 177 Y CB 0.842 39.266 38.460 -0.061 0.000 1.135 177 Y HN 0.342 nan 8.280 nan 0.000 0.477 178 V N 6.592 126.239 119.914 -0.446 0.000 2.311 178 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 178 V C 0.557 176.114 176.094 -0.896 0.000 1.022 178 V CA -0.447 61.407 62.300 -0.743 0.000 0.830 178 V CB 1.019 32.367 31.823 -0.790 0.000 1.012 178 V HN 0.995 nan 8.190 nan 0.000 0.452 179 G N 3.519 111.760 108.800 -0.932 0.000 2.325 179 G HA2 0.539 4.499 3.960 -0.000 0.000 0.298 179 G HA3 0.539 4.499 3.960 -0.000 0.000 0.298 179 G C -0.537 174.200 174.900 -0.272 0.000 1.134 179 G CA -0.304 44.442 45.100 -0.590 0.000 0.876 179 G HN 0.713 nan 8.290 nan 0.000 0.452 180 E N 1.217 121.347 120.200 -0.117 0.000 2.166 180 E HA 0.458 4.808 4.350 -0.000 0.000 0.275 180 E C -0.803 175.749 176.600 -0.080 0.000 0.941 180 E CA -0.721 55.719 56.400 0.068 0.000 0.784 180 E CB 1.356 31.230 29.700 0.289 0.000 1.115 180 E HN 0.336 nan 8.360 nan 0.000 0.399 181 Q N 3.464 123.145 119.800 -0.197 0.000 2.321 181 Q HA 0.216 4.556 4.340 -0.000 0.000 0.270 181 Q C -1.827 173.868 176.000 -0.509 0.000 1.032 181 Q CA -0.823 54.731 55.803 -0.414 0.000 0.784 181 Q CB 1.368 29.704 28.738 -0.669 0.000 1.264 181 Q HN 0.555 nan 8.270 nan 0.000 0.448 182 D N 3.309 123.469 120.400 -0.400 0.000 2.249 182 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 182 D C -0.796 175.244 176.300 -0.433 0.000 1.114 182 D CA -0.140 53.650 54.000 -0.350 0.000 0.854 182 D CB 0.463 41.175 40.800 -0.147 0.000 1.132 182 D HN 0.222 nan 8.370 nan 0.000 0.461 183 F N 0.978 120.752 119.950 -0.293 0.000 2.492 183 F HA 0.362 4.889 4.527 0.000 0.000 0.327 183 F C -0.427 175.116 175.800 -0.429 0.000 1.079 183 F CA -1.065 56.812 58.000 -0.205 0.000 0.967 183 F CB 1.530 40.419 39.000 -0.184 0.000 1.169 183 F HN 0.192 nan 8.300 nan 0.000 0.472 184 Y N 1.734 122.199 120.300 0.274 0.000 2.749 184 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 184 Y C -0.612 175.400 175.900 0.186 0.000 1.015 184 Y CA -0.995 57.224 58.100 0.199 0.000 1.270 184 Y CB 0.992 39.542 38.460 0.150 0.000 1.097 184 Y HN 0.151 nan 8.280 nan 0.000 0.571 185 V N 4.700 124.765 119.914 0.252 0.000 2.406 185 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 185 V C -2.125 174.192 176.094 0.372 0.000 1.043 185 V CA -2.326 60.117 62.300 0.237 0.000 0.915 185 V CB 1.147 32.973 31.823 0.005 0.000 0.988 185 V HN 0.427 nan 8.190 nan 0.000 0.466 186 P HA 0.275 nan 4.420 nan 0.000 0.267 186 P C -0.405 177.066 177.300 0.286 0.000 1.200 186 P CA -0.022 63.258 63.100 0.301 0.000 0.772 186 P CB 0.595 32.504 31.700 0.348 0.000 0.855 187 R N 1.262 121.855 120.500 0.155 0.000 2.854 187 R HA 0.406 4.746 4.340 -0.000 0.000 0.271 187 R C -0.080 176.226 176.300 0.010 0.000 0.996 187 R CA -0.779 55.336 56.100 0.025 0.000 0.961 187 R CB 1.083 31.327 30.300 -0.094 0.000 1.182 187 R HN 0.495 nan 8.270 nan 0.000 0.479 188 D N -0.176 120.204 120.400 -0.033 0.000 2.506 188 D HA 0.031 4.671 4.640 -0.000 0.000 0.272 188 D C 0.437 176.716 176.300 -0.035 0.000 1.214 188 D CA -0.472 53.513 54.000 -0.026 0.000 1.067 188 D CB 0.487 41.265 40.800 -0.037 0.000 1.117 188 D HN 0.312 nan 8.370 nan 0.000 0.578 189 E N -0.778 119.406 120.200 -0.026 0.000 2.333 189 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 189 E C 0.587 177.165 176.600 -0.037 0.000 1.007 189 E CA 0.552 56.937 56.400 -0.026 0.000 0.845 189 E CB -0.197 29.492 29.700 -0.018 0.000 0.766 189 E HN 0.385 nan 8.360 nan 0.000 0.507 190 N N -0.268 118.403 118.700 -0.048 0.000 2.336 190 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 190 N C 0.969 176.430 175.510 -0.082 0.000 1.113 190 N CA 0.773 53.790 53.050 -0.055 0.000 0.858 190 N CB 1.121 39.578 38.487 -0.050 0.000 0.970 190 N HN 0.240 nan 8.380 nan 0.000 0.471 191 G N 1.117 109.856 108.800 -0.103 0.000 2.143 191 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 191 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 191 G C 0.161 174.898 174.900 -0.272 0.000 0.991 191 G CA 0.460 45.462 45.100 -0.163 0.000 0.689 191 G HN 0.377 nan 8.290 nan 0.000 0.522 192 K N 0.320 120.595 120.400 -0.209 0.000 2.143 192 K HA 0.620 4.940 4.320 -0.000 0.000 0.272 192 K C 0.253 176.727 176.600 -0.210 0.000 1.001 192 K CA -0.909 55.249 56.287 -0.215 0.000 0.915 192 K CB 0.226 32.671 32.500 -0.091 0.000 1.047 192 K HN 0.176 nan 8.250 nan 0.000 0.458 193 Y N 2.587 122.897 120.300 0.017 0.000 2.511 193 Y HA 0.077 4.627 4.550 -0.000 0.000 0.332 193 Y C 0.668 176.557 175.900 -0.019 0.000 1.177 193 Y CA 0.162 58.278 58.100 0.027 0.000 1.422 193 Y CB 0.695 39.185 38.460 0.051 0.000 1.271 193 Y HN 0.346 nan 8.280 nan 0.000 0.550 194 K N 3.439 123.916 120.400 0.129 0.000 2.118 194 K HA 0.396 4.716 4.320 -0.000 0.000 0.264 194 K C -0.655 175.847 176.600 -0.163 0.000 1.000 194 K CA -0.887 55.346 56.287 -0.089 0.000 0.929 194 K CB 0.974 33.348 32.500 -0.210 0.000 1.021 194 K HN 0.506 nan 8.250 nan 0.000 0.463 195 K N 1.591 121.803 120.400 -0.314 0.000 2.267 195 K HA 0.403 4.723 4.320 -0.000 0.000 0.246 195 K C -1.262 175.089 176.600 -0.416 0.000 0.954 195 K CA -0.788 55.379 56.287 -0.200 0.000 0.824 195 K CB 1.302 33.752 32.500 -0.083 0.000 1.167 195 K HN 0.387 nan 8.250 nan 0.000 0.431 196 Y N 0.232 120.636 120.300 0.174 0.000 2.477 196 Y HA 0.136 4.686 4.550 -0.000 0.000 0.347 196 Y C 1.059 177.092 175.900 0.222 0.000 0.981 196 Y CA -0.767 57.435 58.100 0.170 0.000 1.033 196 Y CB 1.925 40.471 38.460 0.143 0.000 1.245 196 Y HN 0.656 nan 8.280 nan 0.000 0.455 197 E N 1.864 122.209 120.200 0.241 0.000 2.017 197 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 197 E C 0.172 176.842 176.600 0.116 0.000 0.997 197 E CA 1.327 57.825 56.400 0.162 0.000 0.804 197 E CB 0.111 29.869 29.700 0.097 0.000 0.757 197 E HN 0.564 nan 8.360 nan 0.000 0.448 198 A N 0.362 123.174 122.820 -0.014 0.000 2.354 198 A HA 0.337 4.657 4.320 -0.000 0.000 0.321 198 A C -2.021 175.288 177.584 -0.458 0.000 1.125 198 A CA -1.489 50.436 52.037 -0.186 0.000 0.799 198 A CB 0.832 19.797 19.000 -0.058 0.000 1.293 198 A HN -0.132 nan 8.150 nan 0.000 0.452 199 P HA -0.162 nan 4.420 nan 0.000 0.216 199 P C 1.538 178.860 177.300 0.038 0.000 1.150 199 P CA 2.136 65.031 63.100 -0.341 0.000 0.837 199 P CB -0.020 31.618 31.700 -0.104 0.000 0.786 200 G N 0.519 109.342 108.800 0.038 0.000 2.422 200 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 200 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 200 G C 1.151 176.021 174.900 -0.051 0.000 1.146 200 G CA 0.758 45.875 45.100 0.029 0.000 0.769 200 G HN 0.170 nan 8.290 nan 0.000 0.547 201 D N 0.917 121.278 120.400 -0.064 0.000 2.221 201 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 201 D C 2.558 178.693 176.300 -0.274 0.000 0.982 201 D CA 1.117 55.091 54.000 -0.044 0.000 0.857 201 D CB -0.187 40.684 40.800 0.119 0.000 0.934 201 D HN 0.375 nan 8.370 nan 0.000 0.475 202 A N -0.675 121.838 122.820 -0.513 0.000 2.178 202 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 202 A C 1.861 179.216 177.584 -0.380 0.000 1.157 202 A CA 0.012 51.493 52.037 -0.926 0.000 0.780 202 A CB -0.558 17.955 19.000 -0.812 0.000 0.828 202 A HN 0.239 nan 8.150 nan 0.000 0.476 203 Y N 1.077 121.138 120.300 -0.398 0.000 2.014 203 Y HA -0.357 4.193 4.550 -0.000 0.000 0.272 203 Y C 2.420 178.066 175.900 -0.425 0.000 1.164 203 Y CA 2.674 60.399 58.100 -0.625 0.000 1.114 203 Y CB -0.196 37.760 38.460 -0.840 0.000 0.961 203 Y HN 0.513 nan 8.280 nan 0.000 0.489 204 E N -0.247 119.789 120.200 -0.274 0.000 2.058 204 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 204 E C 1.732 178.195 176.600 -0.230 0.000 0.997 204 E CA 1.829 58.078 56.400 -0.253 0.000 0.801 204 E CB -0.282 29.375 29.700 -0.072 0.000 0.746 204 E HN 0.544 nan 8.360 nan 0.000 0.450 205 D N -0.266 120.047 120.400 -0.144 0.000 2.144 205 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 205 D C 1.925 178.192 176.300 -0.055 0.000 0.984 205 D CA 1.571 55.545 54.000 -0.044 0.000 0.834 205 D CB -0.438 40.412 40.800 0.084 0.000 0.955 205 D HN 0.219 nan 8.370 nan 0.000 0.465 206 T N 0.229 114.704 114.554 -0.132 0.000 2.812 206 T HA -0.058 4.291 4.350 -0.000 0.000 0.264 206 T C 2.246 176.869 174.700 -0.127 0.000 1.042 206 T CA 0.482 62.555 62.100 -0.044 0.000 1.140 206 T CB -0.220 68.675 68.868 0.045 0.000 0.870 206 T HN -0.031 nan 8.240 nan 0.000 0.445 207 V N 1.715 121.417 119.914 -0.353 0.000 2.392 207 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 207 V C 2.501 178.482 176.094 -0.189 0.000 1.059 207 V CA 1.630 63.718 62.300 -0.354 0.000 1.051 207 V CB -0.523 30.964 31.823 -0.561 0.000 0.658 207 V HN 0.449 nan 8.190 nan 0.000 0.455 208 K N -0.074 120.244 120.400 -0.138 0.000 2.057 208 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 208 K C 2.002 178.595 176.600 -0.011 0.000 1.049 208 K CA 1.684 57.934 56.287 -0.062 0.000 0.931 208 K CB -0.114 32.366 32.500 -0.034 0.000 0.714 208 K HN 0.372 nan 8.250 nan 0.000 0.440 209 V N 1.372 121.305 119.914 0.032 0.000 2.358 209 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 209 V C 2.346 178.507 176.094 0.111 0.000 1.047 209 V CA 1.775 64.152 62.300 0.128 0.000 1.035 209 V CB -0.412 31.552 31.823 0.236 0.000 0.658 209 V HN 0.365 nan 8.190 nan 0.000 0.452 210 M N -0.372 119.188 119.600 -0.067 0.000 2.106 210 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 210 M C 2.365 178.542 176.300 -0.205 0.000 1.068 210 M CA 1.919 56.982 55.300 -0.394 0.000 1.100 210 M CB -0.529 31.821 32.600 -0.416 0.000 1.351 210 M HN 0.174 nan 8.290 nan 0.000 0.404 211 R N -0.207 120.230 120.500 -0.106 0.000 2.241 211 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 211 R C 2.110 178.405 176.300 -0.009 0.000 1.101 211 R CA 1.650 57.716 56.100 -0.058 0.000 0.995 211 R CB -0.648 29.622 30.300 -0.050 0.000 0.870 211 R HN 0.546 nan 8.270 nan 0.000 0.463 212 T N -1.806 112.767 114.554 0.031 0.000 3.113 212 T HA 0.084 4.434 4.350 -0.000 0.000 0.256 212 T C 1.065 175.819 174.700 0.089 0.000 1.131 212 T CA 0.097 62.235 62.100 0.063 0.000 1.074 212 T CB -0.140 68.783 68.868 0.091 0.000 0.944 212 T HN 0.273 nan 8.240 nan 0.000 0.516 213 L N 0.359 121.642 121.223 0.099 0.000 4.179 213 L HA -0.145 4.195 4.340 -0.000 0.000 0.418 213 L C -0.487 176.522 176.870 0.231 0.000 1.168 213 L CA 0.637 55.564 54.840 0.145 0.000 0.972 213 L CB -2.812 39.295 42.059 0.080 0.000 2.005 213 L HN 0.388 nan 8.230 nan 0.000 0.935 214 T N 0.585 115.308 114.554 0.281 0.000 2.912 214 T HA 0.416 4.766 4.350 -0.000 0.000 0.326 214 T C -2.125 172.652 174.700 0.128 0.000 1.080 214 T CA -1.008 61.197 62.100 0.174 0.000 1.000 214 T CB 1.833 70.764 68.868 0.105 0.000 1.008 214 T HN -0.004 nan 8.240 nan 0.000 0.473 215 P HA 0.128 nan 4.420 nan 0.000 0.271 215 P C 1.031 178.212 177.300 -0.199 0.000 1.218 215 P CA -0.243 62.535 63.100 -0.537 0.000 0.780 215 P CB 0.897 32.213 31.700 -0.641 0.000 0.901 216 T N -1.249 113.237 114.554 -0.112 0.000 3.014 216 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 216 T C 0.262 174.856 174.700 -0.176 0.000 1.078 216 T CA 0.849 62.963 62.100 0.023 0.000 1.135 216 T CB -0.495 68.545 68.868 0.287 0.000 0.895 216 T HN 0.510 nan 8.240 nan 0.000 0.480 217 H N -0.782 118.206 119.070 -0.136 0.000 2.894 217 H HA 0.712 5.268 4.556 -0.000 0.000 0.367 217 H C -1.496 173.736 175.328 -0.160 0.000 1.144 217 H CA -0.879 55.102 56.048 -0.111 0.000 1.180 217 H CB 2.289 32.026 29.762 -0.042 0.000 1.758 217 H HN 0.020 nan 8.280 nan 0.000 0.541 218 V N 3.309 123.169 119.914 -0.090 0.000 2.462 218 V HA 0.483 4.603 4.120 -0.000 0.000 0.288 218 V C -0.594 175.334 176.094 -0.276 0.000 1.020 218 V CA -0.747 61.432 62.300 -0.201 0.000 0.857 218 V CB 1.325 33.016 31.823 -0.220 0.000 1.013 218 V HN 0.678 nan 8.190 nan 0.000 0.431 219 V N 1.185 120.943 119.914 -0.260 0.000 3.040 219 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 219 V C -1.168 174.796 176.094 -0.218 0.000 1.115 219 V CA -0.862 61.266 62.300 -0.287 0.000 0.998 219 V CB 2.476 34.258 31.823 -0.069 0.000 1.042 219 V HN 0.405 nan 8.190 nan 0.000 0.433 220 F N 1.418 121.284 119.950 -0.141 0.000 2.421 220 F HA 0.566 5.093 4.527 -0.000 0.000 0.337 220 F C 1.220 176.908 175.800 -0.185 0.000 1.105 220 F CA -0.755 57.128 58.000 -0.194 0.000 1.049 220 F CB 0.643 39.531 39.000 -0.187 0.000 1.139 220 F HN 0.935 nan 8.300 nan 0.000 0.479 221 N N 1.590 120.274 118.700 -0.027 0.000 2.721 221 N HA -0.240 4.499 4.740 -0.000 0.000 0.249 221 N C 1.030 176.524 175.510 -0.026 0.000 1.072 221 N CA 0.629 53.626 53.050 -0.087 0.000 0.710 221 N CB -0.690 37.729 38.487 -0.114 0.000 0.993 221 N HN 1.175 nan 8.380 nan 0.000 0.547 222 G N -2.021 106.783 108.800 0.008 0.000 2.179 222 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.260 222 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.260 222 G C 0.002 174.962 174.900 0.101 0.000 0.977 222 G CA 0.779 45.932 45.100 0.089 0.000 0.641 222 G HN 1.393 nan 8.290 nan 0.000 0.533 223 A N -1.474 121.369 122.820 0.039 0.000 2.597 223 A HA 0.746 5.066 4.320 -0.000 0.000 0.292 223 A C -0.194 177.375 177.584 -0.026 0.000 1.057 223 A CA 0.106 52.146 52.037 0.005 0.000 0.674 223 A CB 0.978 19.961 19.000 -0.029 0.000 1.278 223 A HN 1.454 nan 8.150 nan 0.000 0.416 224 V N 1.494 121.393 119.914 -0.025 0.000 2.617 224 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 224 V C 1.736 177.795 176.094 -0.058 0.000 1.040 224 V CA 2.084 64.352 62.300 -0.053 0.000 1.149 224 V CB 0.487 32.300 31.823 -0.016 0.000 0.914 224 V HN 2.490 nan 8.190 nan 0.000 0.487 225 G N 3.959 112.706 108.800 -0.087 0.000 2.175 225 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 225 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 225 G C 1.033 175.887 174.900 -0.077 0.000 0.979 225 G CA 0.627 45.673 45.100 -0.090 0.000 0.663 225 G HN 1.432 nan 8.290 nan 0.000 0.533 226 A N -0.612 122.173 122.820 -0.058 0.000 1.978 226 A HA 0.271 4.591 4.320 -0.000 0.000 0.220 226 A C 1.758 179.296 177.584 -0.076 0.000 1.170 226 A CA 1.560 53.567 52.037 -0.051 0.000 0.636 226 A CB -0.109 18.870 19.000 -0.036 0.000 0.810 226 A HN 0.931 nan 8.150 nan 0.000 0.448 227 L N 1.181 122.348 121.223 -0.094 0.000 3.047 227 L HA 0.243 4.583 4.340 -0.000 0.000 0.242 227 L C 0.184 176.948 176.870 -0.176 0.000 1.315 227 L CA -0.098 54.646 54.840 -0.160 0.000 1.042 227 L CB -0.162 41.777 42.059 -0.201 0.000 1.420 227 L HN 0.449 nan 8.230 nan 0.000 0.517 228 T N -4.225 110.245 114.554 -0.140 0.000 2.841 228 T HA 0.804 5.154 4.350 -0.000 0.000 0.296 228 T C 0.511 175.207 174.700 -0.006 0.000 1.166 228 T CA 0.012 62.040 62.100 -0.119 0.000 1.007 228 T CB 2.503 71.218 68.868 -0.256 0.000 1.253 228 T HN 0.360 nan 8.240 nan 0.000 0.511 229 G N 1.355 110.205 108.800 0.083 0.000 2.583 229 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 229 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 229 G C 0.363 175.292 174.900 0.048 0.000 1.203 229 G CA 0.618 45.759 45.100 0.069 0.000 0.987 229 G HN 0.852 nan 8.290 nan 0.000 0.554 230 D N 1.091 121.513 120.400 0.036 0.000 2.378 230 D HA 0.015 4.655 4.640 -0.000 0.000 0.222 230 D C 1.905 178.226 176.300 0.036 0.000 0.980 230 D CA 1.136 55.159 54.000 0.038 0.000 0.907 230 D CB 0.025 40.847 40.800 0.036 0.000 0.899 230 D HN 0.531 nan 8.370 nan 0.000 0.527 231 K N 0.200 120.608 120.400 0.012 0.000 2.414 231 K HA 0.314 4.634 4.320 -0.000 0.000 0.204 231 K C 0.396 176.940 176.600 -0.093 0.000 1.026 231 K CA -0.295 55.986 56.287 -0.009 0.000 1.108 231 K CB 1.376 33.868 32.500 -0.013 0.000 0.855 231 K HN -0.064 nan 8.250 nan 0.000 0.517 232 A N 1.353 124.130 122.820 -0.072 0.000 2.466 232 A HA 0.219 4.539 4.320 -0.000 0.000 0.238 232 A C 0.349 177.762 177.584 -0.285 0.000 1.074 232 A CA -0.050 51.904 52.037 -0.137 0.000 0.774 232 A CB 0.140 19.144 19.000 0.006 0.000 1.015 232 A HN 0.207 nan 8.150 nan 0.000 0.498 233 M N 1.007 120.235 119.600 -0.621 0.000 2.228 233 M HA 0.369 4.849 4.480 -0.000 0.000 0.326 233 M C 0.644 176.669 176.300 -0.458 0.000 1.122 233 M CA 0.291 55.010 55.300 -0.968 0.000 1.161 233 M CB 1.012 32.326 32.600 -2.144 0.000 1.437 233 M HN 0.884 nan 8.290 nan 0.000 0.465 234 T N -0.896 113.619 114.554 -0.064 0.000 2.906 234 T HA 0.939 5.289 4.350 -0.000 0.000 0.295 234 T C -0.929 173.894 174.700 0.204 0.000 1.075 234 T CA -0.860 61.309 62.100 0.115 0.000 1.005 234 T CB 2.093 71.029 68.868 0.113 0.000 1.136 234 T HN 0.898 nan 8.240 nan 0.000 0.498 235 A N 0.480 123.304 122.820 0.007 0.000 2.536 235 A HA 0.999 5.319 4.320 -0.000 0.000 0.293 235 A C -1.251 176.238 177.584 -0.159 0.000 1.119 235 A CA -0.665 51.292 52.037 -0.132 0.000 0.654 235 A CB 0.826 19.498 19.000 -0.547 0.000 1.291 235 A HN 1.872 nan 8.150 nan 0.000 0.439 236 A N -0.577 122.173 122.820 -0.116 0.000 2.469 236 A HA 0.716 5.036 4.320 -0.000 0.000 0.299 236 A C -0.535 177.049 177.584 0.000 0.000 1.098 236 A CA -0.495 51.518 52.037 -0.040 0.000 0.737 236 A CB 0.988 19.992 19.000 0.006 0.000 1.312 236 A HN 1.656 nan 8.150 nan 0.000 0.414 237 V N 1.342 121.283 119.914 0.045 0.000 2.617 237 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 237 V C 1.625 177.749 176.094 0.049 0.000 1.040 237 V CA 2.259 64.604 62.300 0.076 0.000 1.149 237 V CB 0.337 32.200 31.823 0.068 0.000 0.914 237 V HN 2.174 nan 8.190 nan 0.000 0.487 238 G N 3.646 112.469 108.800 0.040 0.000 2.241 238 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 238 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 238 G C 0.240 175.153 174.900 0.021 0.000 0.998 238 G CA 0.302 45.411 45.100 0.015 0.000 0.621 238 G HN 0.737 nan 8.290 nan 0.000 0.519 239 E N 1.150 121.380 120.200 0.050 0.000 2.338 239 E HA 0.477 4.827 4.350 -0.000 0.000 0.272 239 E C 0.128 176.754 176.600 0.043 0.000 1.029 239 E CA -0.355 56.077 56.400 0.053 0.000 0.872 239 E CB 0.313 30.048 29.700 0.058 0.000 1.015 239 E HN 0.319 nan 8.360 nan 0.000 0.417 240 K N 2.905 123.293 120.400 -0.020 0.000 2.234 240 K HA 0.328 4.648 4.320 -0.000 0.000 0.277 240 K C -1.171 175.296 176.600 -0.222 0.000 1.038 240 K CA -0.597 55.576 56.287 -0.190 0.000 0.888 240 K CB 1.594 34.012 32.500 -0.135 0.000 1.091 240 K HN 0.205 nan 8.250 nan 0.000 0.467 241 V N 4.343 124.086 119.914 -0.285 0.000 2.540 241 V HA 0.325 4.445 4.120 -0.000 0.000 0.302 241 V C -0.836 175.103 176.094 -0.258 0.000 1.035 241 V CA -1.064 61.163 62.300 -0.122 0.000 0.873 241 V CB 1.673 33.618 31.823 0.204 0.000 0.992 241 V HN 0.557 nan 8.190 nan 0.000 0.428 242 L N 6.150 127.227 121.223 -0.243 0.000 2.282 242 L HA 0.638 4.978 4.340 -0.000 0.000 0.288 242 L C -0.582 176.267 176.870 -0.036 0.000 1.033 242 L CA 0.199 54.932 54.840 -0.178 0.000 0.807 242 L CB 1.047 42.822 42.059 -0.474 0.000 1.209 242 L HN 0.553 nan 8.230 nan 0.000 0.423 243 I N 6.135 126.765 120.570 0.100 0.000 2.354 243 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 243 I C -0.618 175.626 176.117 0.211 0.000 1.007 243 I CA -0.768 60.621 61.300 0.148 0.000 1.167 243 I CB 1.575 39.651 38.000 0.128 0.000 1.320 243 I HN 0.243 nan 8.210 nan 0.000 0.458 244 V N 5.881 125.909 119.914 0.189 0.000 2.465 244 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 244 V C -0.420 175.888 176.094 0.357 0.000 1.045 244 V CA -0.368 62.078 62.300 0.242 0.000 0.938 244 V CB 1.271 33.178 31.823 0.139 0.000 0.986 244 V HN 0.649 nan 8.190 nan 0.000 0.467 245 H N 2.614 121.837 119.070 0.255 0.000 2.667 245 H HA 0.675 5.231 4.556 0.000 0.000 0.353 245 H C -0.346 175.097 175.328 0.192 0.000 1.072 245 H CA -0.217 55.961 56.048 0.217 0.000 1.214 245 H CB 1.658 31.572 29.762 0.254 0.000 1.600 245 H HN 0.798 nan 8.280 nan 0.000 0.527 246 S N 4.481 120.397 115.700 0.360 0.000 2.599 246 S HA 0.475 4.945 4.470 -0.000 0.000 0.287 246 S C -1.226 173.488 174.600 0.190 0.000 1.105 246 S CA -0.948 57.406 58.200 0.258 0.000 0.899 246 S CB 2.521 65.851 63.200 0.218 0.000 1.100 246 S HN 0.608 nan 8.310 nan 0.000 0.482 247 Q N 0.416 120.278 119.800 0.103 0.000 2.406 247 Q HA 0.478 4.818 4.340 -0.000 0.000 0.244 247 Q C -0.052 175.952 176.000 0.006 0.000 0.884 247 Q CA -0.277 55.551 55.803 0.043 0.000 0.813 247 Q CB 1.589 30.350 28.738 0.039 0.000 1.368 247 Q HN 0.988 nan 8.270 nan 0.000 0.439 248 A N 3.014 125.818 122.820 -0.028 0.000 2.206 248 A HA -0.011 4.309 4.320 -0.000 0.000 0.211 248 A C 1.148 178.687 177.584 -0.074 0.000 1.158 248 A CA 1.476 53.478 52.037 -0.058 0.000 0.761 248 A CB 0.128 19.068 19.000 -0.101 0.000 0.801 248 A HN 0.618 nan 8.150 nan 0.000 0.473 249 N N -1.765 116.911 118.700 -0.041 0.000 2.218 249 N HA 0.136 4.876 4.740 -0.000 0.000 0.224 249 N C 0.124 175.642 175.510 0.013 0.000 1.248 249 N CA -0.018 53.019 53.050 -0.021 0.000 0.875 249 N CB 0.545 39.029 38.487 -0.005 0.000 1.165 249 N HN 0.332 nan 8.380 nan 0.000 0.485 250 R N 0.194 120.700 120.500 0.010 0.000 2.668 250 R HA 0.271 4.611 4.340 -0.000 0.000 0.272 250 R C -1.463 174.823 176.300 -0.024 0.000 1.019 250 R CA -0.627 55.484 56.100 0.020 0.000 0.894 250 R CB 0.947 31.277 30.300 0.051 0.000 1.228 250 R HN 0.010 nan 8.270 nan 0.000 0.460 251 D N 1.129 121.513 120.400 -0.027 0.000 2.400 251 D HA 0.118 4.758 4.640 -0.000 0.000 0.238 251 D C -0.172 176.033 176.300 -0.158 0.000 1.157 251 D CA 0.764 54.675 54.000 -0.149 0.000 0.889 251 D CB 1.422 42.229 40.800 0.012 0.000 1.199 251 D HN 0.433 nan 8.370 nan 0.000 0.436 252 T N -0.527 113.827 114.554 -0.333 0.000 2.843 252 T HA 0.587 4.937 4.350 -0.000 0.000 0.302 252 T C -1.502 173.017 174.700 -0.301 0.000 1.232 252 T CA -0.991 60.977 62.100 -0.221 0.000 1.009 252 T CB 1.038 69.822 68.868 -0.140 0.000 1.254 252 T HN 0.520 nan 8.240 nan 0.000 0.504 253 R N 1.941 122.324 120.500 -0.195 0.000 2.734 253 R HA 0.397 4.737 4.340 -0.000 0.000 0.268 253 R C -3.228 172.841 176.300 -0.386 0.000 1.785 253 R CA -1.781 54.224 56.100 -0.159 0.000 1.461 253 R CB 0.736 31.081 30.300 0.076 0.000 1.308 253 R HN 0.313 nan 8.270 nan 0.000 0.586 254 P HA 0.018 nan 4.420 nan 0.000 0.268 254 P C -1.044 175.477 177.300 -1.299 0.000 1.205 254 P CA 0.171 62.636 63.100 -1.059 0.000 0.771 254 P CB 0.449 31.474 31.700 -1.125 0.000 0.858 255 H N 1.820 120.293 119.070 -0.995 0.000 2.954 255 H HA 0.547 5.103 4.556 -0.000 0.000 0.361 255 H C -1.843 173.307 175.328 -0.297 0.000 1.122 255 H CA -0.886 54.786 56.048 -0.626 0.000 1.217 255 H CB 0.858 30.520 29.762 -0.167 0.000 1.776 255 H HN 0.174 nan 8.280 nan 0.000 0.533 256 L N 5.844 126.688 121.223 -0.632 0.000 2.283 256 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 256 L C -0.481 176.126 176.870 -0.439 0.000 1.033 256 L CA -0.401 54.321 54.840 -0.198 0.000 0.848 256 L CB 0.402 42.425 42.059 -0.060 0.000 1.226 256 L HN 0.838 nan 8.230 nan 0.000 0.429 257 M N 5.641 125.207 119.600 -0.057 0.000 2.427 257 M HA 0.321 4.801 4.480 -0.000 0.000 0.345 257 M C 1.194 177.553 176.300 0.098 0.000 1.653 257 M CA 1.573 56.975 55.300 0.170 0.000 1.138 257 M CB -0.161 32.636 32.600 0.329 0.000 1.995 257 M HN 0.930 nan 8.290 nan 0.000 0.459 258 G N 2.678 111.482 108.800 0.007 0.000 2.213 258 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 0.008 174.940 174.900 0.053 0.000 0.992 258 G CA -0.206 44.854 45.100 -0.067 0.000 0.632 258 G HN 1.073 nan 8.290 nan 0.000 0.511 259 G N -1.351 107.396 108.800 -0.089 0.000 3.243 259 G HA2 0.779 4.739 3.960 -0.000 0.000 0.248 259 G HA3 0.779 4.739 3.960 -0.000 0.000 0.248 259 G C -0.841 173.479 174.900 -0.966 0.000 1.267 259 G CA -0.053 44.821 45.100 -0.377 0.000 0.906 259 G HN 0.626 nan 8.290 nan 0.000 0.592 260 H N -2.529 116.031 119.070 -0.849 0.000 2.928 260 H HA 0.570 5.126 4.556 0.000 0.000 0.285 260 H C -0.152 174.889 175.328 -0.479 0.000 1.438 260 H CA -0.165 55.649 56.048 -0.390 0.000 1.176 260 H CB 1.600 31.277 29.762 -0.140 0.000 1.864 260 H HN 0.801 nan 8.280 nan 0.000 0.567 261 G N 0.170 108.929 108.800 -0.069 0.000 2.716 261 G HA2 0.168 4.128 3.960 -0.000 0.000 0.333 261 G HA3 0.168 4.128 3.960 -0.000 0.000 0.333 261 G C -0.292 174.478 174.900 -0.218 0.000 1.168 261 G CA -0.381 44.477 45.100 -0.405 0.000 1.064 261 G HN 0.542 nan 8.290 nan 0.000 0.479 262 D N 1.111 121.488 120.400 -0.038 0.000 2.123 262 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 262 D C -0.128 175.768 176.300 -0.674 0.000 0.992 262 D CA 1.616 55.468 54.000 -0.246 0.000 0.833 262 D CB 0.105 40.850 40.800 -0.093 0.000 0.954 262 D HN 0.509 nan 8.370 nan 0.000 0.455 263 Y N -1.033 119.154 120.300 -0.188 0.000 2.386 263 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 263 Y C -0.548 175.022 175.900 -0.551 0.000 1.002 263 Y CA -0.906 56.924 58.100 -0.450 0.000 1.068 263 Y CB 2.340 40.426 38.460 -0.623 0.000 1.203 263 Y HN -0.422 nan 8.280 nan 0.000 0.443 264 V N 2.744 122.352 119.914 -0.509 0.000 2.482 264 V HA 0.225 4.345 4.120 -0.000 0.000 0.295 264 V C -1.054 174.836 176.094 -0.340 0.000 1.026 264 V CA -1.106 60.918 62.300 -0.460 0.000 0.856 264 V CB 1.623 33.071 31.823 -0.624 0.000 1.001 264 V HN 0.778 nan 8.190 nan 0.000 0.424 265 W N 4.070 125.373 121.300 0.004 0.000 2.085 265 W HA 0.350 5.010 4.660 0.000 0.000 0.392 265 W C 1.113 177.634 176.519 0.003 0.000 0.862 265 W CA -0.274 57.099 57.345 0.046 0.000 1.542 265 W CB 0.875 30.412 29.460 0.128 0.000 1.672 265 W HN 0.835 nan 8.180 nan 0.000 0.309 266 A N 1.792 124.694 122.820 0.137 0.000 1.972 266 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 266 A C 2.099 179.767 177.584 0.141 0.000 1.169 266 A CA 2.383 54.515 52.037 0.159 0.000 0.635 266 A CB -0.588 18.520 19.000 0.179 0.000 0.810 266 A HN 0.479 nan 8.150 nan 0.000 0.446 267 T N -4.523 110.099 114.554 0.113 0.000 3.113 267 T HA 0.363 4.713 4.350 -0.000 0.000 0.256 267 T C 1.478 176.149 174.700 -0.047 0.000 1.131 267 T CA 1.117 63.245 62.100 0.046 0.000 1.074 267 T CB -0.127 68.767 68.868 0.042 0.000 0.944 267 T HN 1.706 nan 8.240 nan 0.000 0.516 268 G N 1.510 110.298 108.800 -0.019 0.000 2.184 268 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 268 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 268 G C -0.071 174.497 174.900 -0.553 0.000 0.975 268 G CA 0.140 45.107 45.100 -0.222 0.000 0.642 268 G HN 0.606 nan 8.290 nan 0.000 0.536 269 K N 0.174 120.375 120.400 -0.332 0.000 2.293 269 K HA 0.529 4.849 4.320 -0.000 0.000 0.267 269 K C 0.826 177.335 176.600 -0.151 0.000 1.010 269 K CA -1.147 54.912 56.287 -0.380 0.000 0.875 269 K CB 0.599 32.992 32.500 -0.179 0.000 1.106 269 K HN 0.169 nan 8.250 nan 0.000 0.450 270 F N 0.681 120.553 119.950 -0.131 0.000 2.408 270 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 270 F C 1.406 177.255 175.800 0.082 0.000 1.090 270 F CA 0.368 58.275 58.000 -0.155 0.000 1.427 270 F CB 0.097 38.934 39.000 -0.273 0.000 1.070 270 F HN 0.430 nan 8.300 nan 0.000 0.549 271 N N -0.463 118.371 118.700 0.224 0.000 2.467 271 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 271 N C 0.046 175.662 175.510 0.177 0.000 1.106 271 N CA 0.528 53.686 53.050 0.180 0.000 0.892 271 N CB -0.043 38.518 38.487 0.123 0.000 0.969 271 N HN -0.018 nan 8.380 nan 0.000 0.454 272 T N 2.980 117.662 114.554 0.213 0.000 2.733 272 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 272 T C -2.507 172.344 174.700 0.251 0.000 0.956 272 T CA -1.341 60.870 62.100 0.184 0.000 0.987 272 T CB 1.788 70.746 68.868 0.149 0.000 0.920 272 T HN -0.061 nan 8.240 nan 0.000 0.470 273 P HA 0.064 nan 4.420 nan 0.000 0.263 273 P C -2.282 175.021 177.300 0.005 0.000 1.175 273 P CA -0.845 62.322 63.100 0.111 0.000 0.761 273 P CB -0.185 31.550 31.700 0.058 0.000 0.794 274 P HA 0.132 nan 4.420 nan 0.000 0.275 274 P C -0.566 176.578 177.300 -0.259 0.000 1.228 274 P CA -0.055 62.749 63.100 -0.493 0.000 0.786 274 P CB 0.838 31.804 31.700 -1.224 0.000 0.927 275 D N 0.159 120.424 120.400 -0.225 0.000 2.358 275 D HA 0.285 4.925 4.640 -0.000 0.000 0.244 275 D C 0.188 176.357 176.300 -0.219 0.000 1.163 275 D CA 0.069 53.978 54.000 -0.151 0.000 0.945 275 D CB 1.039 41.785 40.800 -0.090 0.000 1.152 275 D HN 0.210 nan 8.370 nan 0.000 0.451 276 V N -2.691 117.107 119.914 -0.193 0.000 3.040 276 V HA 0.425 4.545 4.120 -0.000 0.000 0.312 276 V C -0.525 175.437 176.094 -0.220 0.000 1.115 276 V CA -0.990 61.139 62.300 -0.285 0.000 0.998 276 V CB 2.061 33.700 31.823 -0.307 0.000 1.042 276 V HN 0.505 nan 8.190 nan 0.000 0.433 277 D N 0.204 120.446 120.400 -0.262 0.000 2.772 277 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 277 D C 0.253 176.515 176.300 -0.062 0.000 1.143 277 D CA 1.063 54.949 54.000 -0.190 0.000 0.700 277 D CB -0.675 40.010 40.800 -0.192 0.000 1.076 277 D HN 0.800 nan 8.370 nan 0.000 0.430 278 Q N 0.091 119.877 119.800 -0.023 0.000 2.352 278 Q HA 0.105 4.444 4.340 -0.000 0.000 0.260 278 Q C 1.779 177.978 176.000 0.330 0.000 0.976 278 Q CA 0.322 56.206 55.803 0.136 0.000 0.881 278 Q CB 0.900 29.709 28.738 0.119 0.000 1.235 278 Q HN 0.612 nan 8.270 nan 0.000 0.419 279 E N 0.657 121.058 120.200 0.334 0.000 2.132 279 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 279 E C -0.312 176.529 176.600 0.402 0.000 0.951 279 E CA 0.472 57.080 56.400 0.347 0.000 0.843 279 E CB 0.452 30.291 29.700 0.231 0.000 0.807 279 E HN 0.364 nan 8.360 nan 0.000 0.467 280 T N 1.248 115.983 114.554 0.302 0.000 3.011 280 T HA 0.370 4.720 4.350 -0.000 0.000 0.303 280 T C -1.463 173.382 174.700 0.242 0.000 0.997 280 T CA -0.877 61.281 62.100 0.095 0.000 1.007 280 T CB 0.750 69.568 68.868 -0.083 0.000 1.017 280 T HN 0.352 nan 8.240 nan 0.000 0.443 281 W N 2.353 123.699 121.300 0.076 0.000 2.594 281 W HA 0.877 5.537 4.660 -0.000 0.000 0.365 281 W C -1.143 175.465 176.519 0.148 0.000 1.196 281 W CA -1.416 55.985 57.345 0.094 0.000 1.258 281 W CB 0.597 30.099 29.460 0.070 0.000 1.405 281 W HN 0.495 nan 8.180 nan 0.000 0.640 282 F N 1.872 121.950 119.950 0.214 0.000 2.539 282 F HA 0.622 5.150 4.527 0.000 0.000 0.318 282 F C -1.152 174.711 175.800 0.105 0.000 1.135 282 F CA -1.799 56.248 58.000 0.077 0.000 0.915 282 F CB 1.029 40.062 39.000 0.055 0.000 1.176 282 F HN 0.245 nan 8.300 nan 0.000 0.440 283 I N 8.343 128.546 120.570 -0.611 0.000 2.410 283 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 283 I C -2.360 173.344 176.117 -0.688 0.000 1.009 283 I CA -2.077 58.979 61.300 -0.407 0.000 1.111 283 I CB 2.035 39.922 38.000 -0.187 0.000 1.262 283 I HN 0.369 nan 8.210 nan 0.000 0.443 284 P HA 0.112 nan 4.420 nan 0.000 0.274 284 P C 0.172 177.398 177.300 -0.123 0.000 1.231 284 P CA -0.091 62.847 63.100 -0.269 0.000 0.790 284 P CB 0.855 32.565 31.700 0.016 0.000 0.951 285 G N 0.420 109.182 108.800 -0.064 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 1.013 175.930 174.900 0.029 0.000 1.282 285 G CA 0.349 45.440 45.100 -0.015 0.000 0.886 285 G HN 0.898 nan 8.290 nan 0.000 0.528 286 G N -0.323 108.508 108.800 0.053 0.000 2.141 286 G HA2 0.280 4.240 3.960 -0.000 0.000 0.231 286 G HA3 0.280 4.240 3.960 -0.000 0.000 0.231 286 G C 0.321 175.352 174.900 0.219 0.000 0.984 286 G CA 0.715 45.912 45.100 0.162 0.000 0.660 286 G HN 2.106 nan 8.290 nan 0.000 0.525 287 A N -1.233 121.652 122.820 0.107 0.000 2.569 287 A HA 1.115 5.435 4.320 -0.000 0.000 0.290 287 A C -0.133 177.480 177.584 0.048 0.000 1.136 287 A CA 0.217 52.308 52.037 0.091 0.000 0.710 287 A CB 1.222 20.245 19.000 0.039 0.000 1.303 287 A HN 2.085 nan 8.150 nan 0.000 0.413 288 A N -0.622 122.204 122.820 0.011 0.000 2.380 288 A HA 0.933 5.253 4.320 -0.000 0.000 0.315 288 A C 0.107 177.694 177.584 0.005 0.000 1.101 288 A CA -0.077 51.977 52.037 0.027 0.000 0.771 288 A CB 1.542 20.532 19.000 -0.017 0.000 1.287 288 A HN 2.208 nan 8.150 nan 0.000 0.436 289 G N -1.097 107.765 108.800 0.104 0.000 2.733 289 G HA2 0.843 4.803 3.960 -0.000 0.000 0.288 289 G HA3 0.843 4.803 3.960 -0.000 0.000 0.288 289 G C -0.915 174.120 174.900 0.225 0.000 1.373 289 G CA -0.085 45.102 45.100 0.146 0.000 0.895 289 G HN 1.849 nan 8.290 nan 0.000 0.479 290 A N -1.106 121.887 122.820 0.289 0.000 2.520 290 A HA 0.934 5.254 4.320 -0.000 0.000 0.298 290 A C -0.515 177.298 177.584 0.383 0.000 1.051 290 A CA 0.036 52.287 52.037 0.357 0.000 0.690 290 A CB 1.574 20.791 19.000 0.362 0.000 1.281 290 A HN 2.197 nan 8.150 nan 0.000 0.402 291 A N 0.995 123.979 122.820 0.272 0.000 2.386 291 A HA 0.817 5.137 4.320 -0.000 0.000 0.311 291 A C -1.416 176.325 177.584 0.261 0.000 1.068 291 A CA -0.410 51.657 52.037 0.050 0.000 0.743 291 A CB 0.951 19.755 19.000 -0.326 0.000 1.258 291 A HN 1.553 nan 8.150 nan 0.000 0.429 292 F N 2.226 122.246 119.950 0.117 0.000 2.467 292 F HA 0.697 5.224 4.527 0.000 0.000 0.336 292 F C -1.323 174.584 175.800 0.178 0.000 1.123 292 F CA -0.721 57.408 58.000 0.215 0.000 0.964 292 F CB 1.437 40.646 39.000 0.348 0.000 1.136 292 F HN 0.600 nan 8.300 nan 0.000 0.447 293 Y N 3.409 123.645 120.300 -0.106 0.000 2.504 293 Y HA 0.499 5.049 4.550 -0.000 0.000 0.344 293 Y C -1.120 174.616 175.900 -0.273 0.000 1.023 293 Y CA -1.042 56.955 58.100 -0.172 0.000 1.020 293 Y CB 2.094 40.307 38.460 -0.411 0.000 1.282 293 Y HN 0.523 nan 8.280 nan 0.000 0.454 294 T N 6.982 121.080 114.554 -0.760 0.000 2.770 294 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 294 T C -0.674 173.385 174.700 -1.068 0.000 0.997 294 T CA -0.267 61.476 62.100 -0.595 0.000 0.949 294 T CB -0.350 68.379 68.868 -0.232 0.000 0.941 294 T HN 0.358 nan 8.240 nan 0.000 0.457 295 F N 2.357 121.930 119.950 -0.630 0.000 2.529 295 F HA 0.126 4.653 4.527 0.000 0.000 0.365 295 F C 1.821 177.474 175.800 -0.245 0.000 1.102 295 F CA 0.285 58.026 58.000 -0.432 0.000 1.271 295 F CB 0.749 39.614 39.000 -0.225 0.000 1.120 295 F HN 0.594 nan 8.300 nan 0.000 0.579 296 Q N 0.769 120.594 119.800 0.041 0.000 2.211 296 Q HA 0.167 4.507 4.340 -0.000 0.000 0.242 296 Q C -0.343 175.682 176.000 0.042 0.000 0.825 296 Q CA 0.044 55.858 55.803 0.018 0.000 0.951 296 Q CB 1.123 29.846 28.738 -0.025 0.000 1.130 296 Q HN 0.563 nan 8.270 nan 0.000 0.496 297 Q N 1.107 121.021 119.800 0.190 0.000 2.372 297 Q HA 0.441 4.781 4.340 -0.000 0.000 0.273 297 Q C -2.590 173.629 176.000 0.365 0.000 1.078 297 Q CA -1.868 54.006 55.803 0.119 0.000 0.806 297 Q CB 2.710 31.430 28.738 -0.030 0.000 1.332 297 Q HN -0.013 nan 8.270 nan 0.000 0.435 298 P HA 0.555 nan 4.420 nan 0.000 0.278 298 P C -0.028 177.524 177.300 0.421 0.000 1.266 298 P CA 0.202 63.512 63.100 0.350 0.000 0.807 298 P CB 1.248 33.118 31.700 0.284 0.000 1.094 299 G N -0.443 108.556 108.800 0.332 0.000 2.373 299 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.634 299 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.634 299 G C -1.447 173.626 174.900 0.289 0.000 1.267 299 G CA -0.480 44.770 45.100 0.251 0.000 1.008 299 G HN 0.690 nan 8.290 nan 0.000 0.497 300 I N -0.016 120.652 120.570 0.162 0.000 2.440 300 I HA 0.733 4.903 4.170 -0.000 0.000 0.294 300 I C -0.713 175.515 176.117 0.186 0.000 0.995 300 I CA -1.010 60.404 61.300 0.190 0.000 1.306 300 I CB 0.679 38.690 38.000 0.018 0.000 1.407 300 I HN 0.508 nan 8.210 nan 0.000 0.501 301 Y N 5.431 125.853 120.300 0.203 0.000 2.462 301 Y HA 0.671 5.221 4.550 -0.000 0.000 0.346 301 Y C 0.147 176.241 175.900 0.323 0.000 0.976 301 Y CA -0.895 57.365 58.100 0.265 0.000 1.044 301 Y CB 2.003 40.674 38.460 0.352 0.000 1.230 301 Y HN 0.575 nan 8.280 nan 0.000 0.455 302 A N 2.617 125.711 122.820 0.456 0.000 2.292 302 A HA 0.544 4.864 4.320 -0.000 0.000 0.319 302 A C -1.943 175.939 177.584 0.497 0.000 1.206 302 A CA -0.521 51.821 52.037 0.509 0.000 0.835 302 A CB 0.134 19.407 19.000 0.455 0.000 1.164 302 A HN 0.674 nan 8.150 nan 0.000 0.505 303 Y N 3.534 124.055 120.300 0.369 0.000 2.334 303 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 303 Y C -0.251 175.810 175.900 0.270 0.000 0.960 303 Y CA -0.651 57.614 58.100 0.276 0.000 1.164 303 Y CB 1.342 39.978 38.460 0.294 0.000 1.155 303 Y HN 0.838 nan 8.280 nan 0.000 0.478 304 V N 3.153 122.956 119.914 -0.184 0.000 3.160 304 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 304 V C -1.044 174.936 176.094 -0.190 0.000 1.181 304 V CA -1.214 61.021 62.300 -0.108 0.000 1.047 304 V CB 1.997 33.676 31.823 -0.240 0.000 1.068 304 V HN 0.798 nan 8.190 nan 0.000 0.441 305 N N 1.114 119.754 118.700 -0.100 0.000 2.422 305 N HA 0.164 4.904 4.740 -0.000 0.000 0.264 305 N C 0.362 175.779 175.510 -0.156 0.000 1.063 305 N CA 0.023 53.002 53.050 -0.118 0.000 0.959 305 N CB 0.464 38.894 38.487 -0.095 0.000 1.087 305 N HN 0.956 nan 8.380 nan 0.000 0.483 306 H N 3.029 121.990 119.070 -0.182 0.000 2.612 306 H HA 0.013 4.569 4.556 0.000 0.000 0.285 306 H C -0.325 174.942 175.328 -0.101 0.000 1.066 306 H CA 0.169 56.125 56.048 -0.152 0.000 1.180 306 H CB -0.072 29.572 29.762 -0.196 0.000 1.312 306 H HN 0.531 nan 8.280 nan 0.000 0.606 307 N N 1.385 120.070 118.700 -0.024 0.000 2.469 307 N HA -0.007 4.733 4.740 -0.000 0.000 0.239 307 N C 1.074 176.526 175.510 -0.096 0.000 1.053 307 N CA -0.223 52.818 53.050 -0.014 0.000 0.937 307 N CB 0.462 38.939 38.487 -0.016 0.000 1.163 307 N HN 0.310 nan 8.380 nan 0.000 0.509 308 L N 3.603 124.770 121.223 -0.093 0.000 2.265 308 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 308 L C 1.923 178.803 176.870 0.018 0.000 1.117 308 L CA 0.851 55.656 54.840 -0.059 0.000 0.782 308 L CB -0.134 41.935 42.059 0.017 0.000 0.914 308 L HN 0.583 nan 8.230 nan 0.000 0.441 309 I N -0.390 120.174 120.570 -0.011 0.000 2.286 309 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 309 I C 2.391 178.468 176.117 -0.067 0.000 1.104 309 I CA 1.188 62.483 61.300 -0.010 0.000 1.397 309 I CB -0.240 37.752 38.000 -0.014 0.000 1.072 309 I HN 0.244 nan 8.210 nan 0.000 0.417 310 E N 1.118 121.255 120.200 -0.106 0.000 2.110 310 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 310 E C 2.342 178.785 176.600 -0.263 0.000 0.988 310 E CA 1.285 57.589 56.400 -0.160 0.000 0.804 310 E CB -0.166 29.448 29.700 -0.143 0.000 0.745 310 E HN 0.514 nan 8.360 nan 0.000 0.458 311 A N 0.617 123.230 122.820 -0.345 0.000 1.855 311 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 311 A C 1.792 178.978 177.584 -0.664 0.000 1.191 311 A CA 1.192 52.856 52.037 -0.621 0.000 0.613 311 A CB -0.565 17.895 19.000 -0.901 0.000 0.829 311 A HN 0.203 nan 8.150 nan 0.000 0.442 312 F N -1.070 118.807 119.950 -0.122 0.000 2.656 312 F HA 0.138 4.665 4.527 -0.000 0.000 0.291 312 F C 2.364 178.113 175.800 -0.085 0.000 1.122 312 F CA 0.463 58.409 58.000 -0.091 0.000 1.427 312 F CB 0.367 39.324 39.000 -0.071 0.000 1.125 312 F HN 0.110 nan 8.300 nan 0.000 0.583 313 E N -0.159 120.064 120.200 0.038 0.000 2.162 313 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 313 E C 1.904 178.456 176.600 -0.080 0.000 0.953 313 E CA 0.633 57.027 56.400 -0.009 0.000 0.849 313 E CB -0.048 29.644 29.700 -0.014 0.000 0.810 313 E HN 0.246 nan 8.360 nan 0.000 0.470 314 L N -0.685 120.462 121.223 -0.126 0.000 2.529 314 L HA 0.253 4.593 4.340 -0.000 0.000 0.223 314 L C 1.501 178.259 176.870 -0.187 0.000 1.113 314 L CA 1.162 55.897 54.840 -0.175 0.000 0.861 314 L CB 0.043 42.000 42.059 -0.170 0.000 1.012 314 L HN 0.306 nan 8.230 nan 0.000 0.461 315 G N -1.402 107.267 108.800 -0.218 0.000 2.205 315 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.180 315 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.180 315 G C 0.658 175.277 174.900 -0.468 0.000 1.004 315 G CA -0.093 44.855 45.100 -0.254 0.000 0.670 315 G HN 0.460 nan 8.290 nan 0.000 0.496 316 A N 0.300 122.757 122.820 -0.605 0.000 3.063 316 A HA 0.829 5.149 4.320 -0.000 0.000 0.263 316 A C 0.715 177.730 177.584 -0.949 0.000 1.736 316 A CA 1.256 52.644 52.037 -1.081 0.000 1.408 316 A CB -0.748 17.785 19.000 -0.779 0.000 1.108 316 A HN 2.041 nan 8.150 nan 0.000 0.621 317 A N 0.379 122.800 122.820 -0.666 0.000 2.427 317 A HA 0.823 5.143 4.320 -0.000 0.000 0.298 317 A C -0.215 177.419 177.584 0.084 0.000 1.036 317 A CA 0.181 52.105 52.037 -0.188 0.000 0.701 317 A CB 1.104 19.884 19.000 -0.367 0.000 1.250 317 A HN 1.691 nan 8.150 nan 0.000 0.412 318 A N 1.615 124.637 122.820 0.338 0.000 2.435 318 A HA 0.925 5.245 4.320 -0.000 0.000 0.296 318 A C -0.681 177.032 177.584 0.214 0.000 1.147 318 A CA -0.549 51.590 52.037 0.171 0.000 0.775 318 A CB 0.994 20.110 19.000 0.193 0.000 1.340 318 A HN 0.977 nan 8.150 nan 0.000 0.427 319 H N -1.430 117.697 119.070 0.095 0.000 2.747 319 H HA 0.610 5.166 4.556 -0.000 0.000 0.371 319 H C -1.830 173.512 175.328 0.023 0.000 1.161 319 H CA -0.436 55.705 56.048 0.155 0.000 1.167 319 H CB 2.093 31.928 29.762 0.122 0.000 1.732 319 H HN 0.506 nan 8.280 nan 0.000 0.544 320 F N 1.276 121.374 119.950 0.247 0.000 2.520 320 F HA 0.353 4.880 4.527 0.000 0.000 0.322 320 F C -0.317 175.551 175.800 0.114 0.000 1.103 320 F CA -0.766 57.281 58.000 0.078 0.000 0.926 320 F CB 1.699 40.704 39.000 0.009 0.000 1.154 320 F HN 0.212 nan 8.300 nan 0.000 0.453 321 K N 3.419 123.939 120.400 0.200 0.000 2.265 321 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 321 K C -1.368 175.291 176.600 0.099 0.000 0.994 321 K CA -0.685 55.696 56.287 0.156 0.000 0.860 321 K CB 2.052 34.610 32.500 0.097 0.000 1.099 321 K HN 0.293 nan 8.250 nan 0.000 0.448 322 V N 2.695 122.678 119.914 0.116 0.000 2.487 322 V HA 0.257 4.377 4.120 -0.000 0.000 0.298 322 V C 0.203 176.348 176.094 0.085 0.000 1.028 322 V CA -0.917 61.388 62.300 0.009 0.000 0.860 322 V CB 1.621 33.415 31.823 -0.049 0.000 0.991 322 V HN 0.922 nan 8.190 nan 0.000 0.427 323 T N 1.255 115.838 114.554 0.048 0.000 2.902 323 T HA 0.898 5.248 4.350 -0.000 0.000 0.280 323 T C 0.294 175.043 174.700 0.082 0.000 0.992 323 T CA 0.157 62.300 62.100 0.071 0.000 1.015 323 T CB 1.735 70.634 68.868 0.052 0.000 1.044 323 T HN 1.828 nan 8.240 nan 0.000 0.520 324 G N 0.139 108.996 108.800 0.094 0.000 2.343 324 G HA2 0.162 4.122 3.960 -0.000 0.000 0.465 324 G HA3 0.162 4.122 3.960 -0.000 0.000 0.465 324 G C -1.296 173.680 174.900 0.126 0.000 1.282 324 G CA -0.719 44.438 45.100 0.095 0.000 0.996 324 G HN 1.016 nan 8.290 nan 0.000 0.521 325 E N -0.088 120.179 120.200 0.112 0.000 2.283 325 E HA 0.349 4.699 4.350 -0.000 0.000 0.278 325 E C 0.024 176.725 176.600 0.169 0.000 1.027 325 E CA -0.911 55.572 56.400 0.138 0.000 0.843 325 E CB 0.766 30.523 29.700 0.095 0.000 1.062 325 E HN 0.575 nan 8.360 nan 0.000 0.401 326 W N 5.123 126.457 121.300 0.056 0.000 2.190 326 W HA 0.097 4.757 4.660 -0.000 0.000 0.330 326 W C -0.589 175.963 176.519 0.055 0.000 1.299 326 W CA -0.284 57.097 57.345 0.060 0.000 1.215 326 W CB 0.880 30.369 29.460 0.048 0.000 1.147 326 W HN 0.504 nan 8.180 nan 0.000 0.563 327 N N 4.388 122.610 118.700 -0.797 0.000 2.546 327 N HA 0.029 4.769 4.740 -0.000 0.000 0.238 327 N C 0.263 175.486 175.510 -0.479 0.000 0.984 327 N CA -0.044 52.726 53.050 -0.466 0.000 0.935 327 N CB 0.592 38.857 38.487 -0.370 0.000 1.122 327 N HN 0.381 nan 8.380 nan 0.000 0.510 328 D N 1.432 121.801 120.400 -0.051 0.000 2.317 328 D HA -0.126 4.514 4.640 -0.000 0.000 0.211 328 D C 0.758 177.097 176.300 0.065 0.000 0.966 328 D CA 0.568 54.659 54.000 0.151 0.000 0.876 328 D CB 0.496 41.433 40.800 0.227 0.000 0.927 328 D HN 0.610 nan 8.370 nan 0.000 0.519 329 D N 0.769 121.167 120.400 -0.004 0.000 2.103 329 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 329 D C 2.300 178.591 176.300 -0.014 0.000 0.978 329 D CA 0.548 54.548 54.000 -0.001 0.000 0.829 329 D CB -0.058 40.733 40.800 -0.015 0.000 0.981 329 D HN 0.152 nan 8.370 nan 0.000 0.464 330 L N -1.001 120.179 121.223 -0.072 0.000 2.056 330 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 330 L C 1.309 178.169 176.870 -0.016 0.000 1.078 330 L CA 0.557 55.355 54.840 -0.069 0.000 0.749 330 L CB -0.067 41.906 42.059 -0.143 0.000 0.901 330 L HN 0.167 nan 8.230 nan 0.000 0.433 331 M N -1.413 118.188 119.600 0.003 0.000 2.373 331 M HA 0.310 4.790 4.480 -0.000 0.000 0.290 331 M C -1.506 175.031 176.300 0.394 0.000 1.143 331 M CA -0.156 55.254 55.300 0.183 0.000 0.949 331 M CB 2.432 35.180 32.600 0.247 0.000 1.756 331 M HN -0.234 nan 8.290 nan 0.000 0.494 332 T N 1.364 116.097 114.554 0.299 0.000 2.982 332 T HA 0.379 4.729 4.350 -0.000 0.000 0.321 332 T C -1.558 173.228 174.700 0.143 0.000 1.229 332 T CA -0.375 61.892 62.100 0.278 0.000 1.044 332 T CB 1.836 70.834 68.868 0.218 0.000 1.184 332 T HN 0.678 nan 8.240 nan 0.000 0.477 333 S N 3.365 119.109 115.700 0.073 0.000 2.411 333 S HA 0.292 4.762 4.470 -0.000 0.000 0.304 333 S C 1.460 176.075 174.600 0.024 0.000 1.098 333 S CA -0.641 57.573 58.200 0.023 0.000 1.068 333 S CB -0.201 62.978 63.200 -0.035 0.000 1.032 333 S HN 0.547 nan 8.310 nan 0.000 0.511 334 V N 5.007 124.941 119.914 0.033 0.000 2.427 334 V HA 0.046 4.166 4.120 -0.000 0.000 0.248 334 V C 0.703 176.806 176.094 0.014 0.000 1.051 334 V CA 1.147 63.463 62.300 0.028 0.000 1.048 334 V CB -0.470 31.371 31.823 0.030 0.000 0.666 334 V HN 0.740 nan 8.190 nan 0.000 0.456 335 L N 0.120 121.348 121.223 0.008 0.000 2.446 335 L HA 0.769 5.109 4.340 -0.000 0.000 0.268 335 L C -0.062 176.803 176.870 -0.008 0.000 0.975 335 L CA -0.560 54.280 54.840 0.000 0.000 0.848 335 L CB 0.969 43.029 42.059 0.002 0.000 1.225 335 L HN 0.037 nan 8.230 nan 0.000 0.410 336 A N 5.654 128.464 122.820 -0.016 0.000 2.406 336 A HA 0.596 4.916 4.320 -0.000 0.000 0.243 336 A C -2.228 175.344 177.584 -0.020 0.000 1.082 336 A CA -0.899 51.123 52.037 -0.025 0.000 0.786 336 A CB -0.748 18.232 19.000 -0.034 0.000 1.029 336 A HN 0.677 nan 8.150 nan 0.000 0.495 337 P HA 0.093 nan 4.420 nan 0.000 0.258 337 P C -0.385 176.905 177.300 -0.017 0.000 1.172 337 P CA 0.955 64.043 63.100 -0.019 0.000 0.762 337 P CB 0.308 31.993 31.700 -0.024 0.000 0.764 338 S N 1.326 117.018 115.700 -0.013 0.000 2.588 338 S HA 0.717 5.187 4.470 -0.000 0.000 0.269 338 S C 0.064 174.658 174.600 -0.009 0.000 1.157 338 S CA -0.790 57.403 58.200 -0.012 0.000 0.824 338 S CB 1.103 64.297 63.200 -0.010 0.000 1.126 338 S HN 0.464 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925