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 1et5_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS 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 0.000 177.597 177.584 0.022 0.000 1.274 4 A CA 0.000 52.074 52.037 0.061 0.000 0.836 4 A CB 0.000 19.050 19.000 0.084 0.000 0.831 5 T N -0.544 114.008 114.554 -0.004 0.000 2.881 5 T HA 0.658 3.817 4.350 -1.985 0.000 0.278 5 T C 1.507 176.181 174.700 -0.043 0.000 0.982 5 T CA 0.325 62.415 62.100 -0.016 0.000 0.989 5 T CB 1.401 70.261 68.868 -0.013 0.000 1.058 5 T HN 2.071 nan 8.240 nan 0.000 0.529 6 A N 1.169 123.963 122.820 -0.044 0.000 1.892 6 A HA 0.051 3.181 4.320 -1.985 0.000 0.218 6 A C 2.647 180.189 177.584 -0.070 0.000 1.188 6 A CA 2.278 54.278 52.037 -0.063 0.000 0.631 6 A CB -1.641 17.332 19.000 -0.045 0.000 0.822 6 A HN 1.320 nan 8.150 nan 0.000 0.447 7 A N -0.555 122.235 122.820 -0.050 0.000 1.933 7 A HA -0.170 2.959 4.320 -1.985 0.000 0.218 7 A C 1.928 179.479 177.584 -0.054 0.000 1.175 7 A CA 1.680 53.689 52.037 -0.047 0.000 0.628 7 A CB -0.497 18.484 19.000 -0.032 0.000 0.814 7 A HN 0.675 nan 8.150 nan 0.000 0.444 8 E N -0.321 119.847 120.200 -0.053 0.000 2.072 8 E HA -0.116 3.043 4.350 -1.985 0.000 0.191 8 E C 1.897 178.445 176.600 -0.088 0.000 0.985 8 E CA 1.161 57.531 56.400 -0.050 0.000 0.801 8 E CB -0.263 29.421 29.700 -0.027 0.000 0.750 8 E HN 0.698 nan 8.360 nan 0.000 0.452 9 I N 1.159 121.641 120.570 -0.147 0.000 2.226 9 I HA -0.234 2.745 4.170 -1.985 0.000 0.245 9 I C 2.499 178.493 176.117 -0.206 0.000 1.100 9 I CA 0.927 62.064 61.300 -0.272 0.000 1.374 9 I CB -0.305 37.437 38.000 -0.429 0.000 1.057 9 I HN 0.064 nan 8.210 nan 0.000 0.413 10 A N 0.550 123.282 122.820 -0.146 0.000 2.121 10 A HA 0.018 3.147 4.320 -1.985 0.000 0.218 10 A C 2.358 179.892 177.584 -0.084 0.000 1.154 10 A CA 1.504 53.475 52.037 -0.110 0.000 0.679 10 A CB -0.501 18.448 19.000 -0.085 0.000 0.795 10 A HN 0.443 nan 8.150 nan 0.000 0.458 11 A N -0.792 121.982 122.820 -0.075 0.000 2.178 11 A HA 0.417 3.546 4.320 -1.985 0.000 0.211 11 A C 0.940 178.494 177.584 -0.050 0.000 1.157 11 A CA -0.219 51.786 52.037 -0.054 0.000 0.780 11 A CB -0.271 18.703 19.000 -0.043 0.000 0.828 11 A HN 0.426 nan 8.150 nan 0.000 0.476 12 L N 0.841 122.027 121.223 -0.062 0.000 2.483 12 L HA 0.149 3.298 4.340 -1.985 0.000 0.275 12 L C -2.119 174.727 176.870 -0.041 0.000 1.220 12 L CA -1.599 53.215 54.840 -0.043 0.000 0.833 12 L CB 0.221 42.254 42.059 -0.043 0.000 1.102 12 L HN 0.093 nan 8.230 nan 0.000 0.490 13 P HA 0.203 nan 4.420 nan 0.000 0.269 13 P C -1.075 176.202 177.300 -0.039 0.000 1.209 13 P CA -0.058 63.023 63.100 -0.032 0.000 0.776 13 P CB 0.606 32.291 31.700 -0.024 0.000 0.876 14 R N 1.417 121.887 120.500 -0.050 0.000 2.803 14 R HA 0.606 3.755 4.340 -1.985 0.000 0.276 14 R C -0.517 175.737 176.300 -0.076 0.000 0.978 14 R CA -0.788 55.272 56.100 -0.067 0.000 0.939 14 R CB 1.899 32.155 30.300 -0.074 0.000 1.179 14 R HN 0.467 nan 8.270 nan 0.000 0.472 15 Q N 1.663 121.397 119.800 -0.109 0.000 2.268 15 Q HA 0.270 3.419 4.340 -1.985 0.000 0.266 15 Q C -1.514 174.359 176.000 -0.211 0.000 1.006 15 Q CA -0.725 55.000 55.803 -0.130 0.000 0.824 15 Q CB 1.891 30.565 28.738 -0.107 0.000 1.306 15 Q HN 0.361 nan 8.270 nan 0.000 0.424 16 K N 2.397 122.686 120.400 -0.186 0.000 2.211 16 K HA 0.468 3.597 4.320 -1.985 0.000 0.275 16 K C -0.961 175.487 176.600 -0.254 0.000 1.024 16 K CA -0.553 55.598 56.287 -0.227 0.000 0.887 16 K CB 1.818 34.235 32.500 -0.138 0.000 1.084 16 K HN 0.315 nan 8.250 nan 0.000 0.463 17 V N 3.191 122.864 119.914 -0.403 0.000 2.459 17 V HA 0.160 3.090 4.120 -1.985 0.000 0.295 17 V C -0.315 175.662 176.094 -0.194 0.000 1.029 17 V CA -0.882 61.199 62.300 -0.366 0.000 0.874 17 V CB 1.654 33.066 31.823 -0.686 0.000 0.985 17 V HN 0.710 nan 8.190 nan 0.000 0.438 18 E N 4.878 125.031 120.200 -0.078 0.000 2.115 18 E HA 0.451 3.611 4.350 -1.985 0.000 0.282 18 E C -0.825 175.819 176.600 0.074 0.000 0.987 18 E CA -0.387 56.019 56.400 0.009 0.000 0.797 18 E CB 1.402 31.114 29.700 0.022 0.000 1.086 18 E HN 0.501 nan 8.360 nan 0.000 0.397 19 L N 3.080 124.376 121.223 0.122 0.000 2.439 19 L HA 0.230 3.379 4.340 -1.985 0.000 0.269 19 L C 0.291 177.272 176.870 0.185 0.000 1.179 19 L CA -0.478 54.477 54.840 0.191 0.000 0.828 19 L CB 0.415 42.591 42.059 0.195 0.000 1.106 19 L HN 0.363 nan 8.230 nan 0.000 0.467 20 V N -1.905 118.147 119.914 0.230 0.000 2.960 20 V HA 0.504 3.433 4.120 -1.985 0.000 0.315 20 V C -0.604 175.626 176.094 0.225 0.000 1.087 20 V CA -1.130 61.293 62.300 0.204 0.000 0.982 20 V CB 1.963 33.914 31.823 0.214 0.000 1.039 20 V HN 0.526 nan 8.190 nan 0.000 0.437 21 D N 3.465 123.994 120.400 0.214 0.000 2.389 21 D HA 0.372 3.821 4.640 -1.985 0.000 0.247 21 D C -2.396 174.062 176.300 0.263 0.000 1.128 21 D CA -0.955 53.176 54.000 0.217 0.000 0.884 21 D CB 1.048 41.958 40.800 0.183 0.000 1.194 21 D HN 0.533 nan 8.370 nan 0.000 0.441 22 P HA 0.066 nan 4.420 nan 0.000 0.270 22 P C -1.821 175.492 177.300 0.022 0.000 1.223 22 P CA -1.027 62.143 63.100 0.117 0.000 0.785 22 P CB -0.005 31.710 31.700 0.026 0.000 0.923 23 P HA -0.007 nan 4.420 nan 0.000 0.245 23 P C 0.008 177.187 177.300 -0.201 0.000 1.212 23 P CA 0.550 63.502 63.100 -0.247 0.000 0.774 23 P CB 0.051 31.529 31.700 -0.370 0.000 0.999 24 F N 0.039 120.079 119.950 0.150 0.000 2.403 24 F HA 0.252 3.590 4.527 -1.982 0.000 0.320 24 F C 1.129 176.987 175.800 0.098 0.000 1.176 24 F CA -0.506 57.554 58.000 0.100 0.000 1.206 24 F CB 0.335 39.389 39.000 0.090 0.000 1.235 24 F HN -0.361 nan 8.300 nan 0.000 0.565 25 V N 0.258 120.319 119.914 0.245 0.000 2.789 25 V HA 0.215 3.144 4.120 -1.985 0.000 0.311 25 V C -0.071 176.107 176.094 0.140 0.000 1.073 25 V CA -1.138 61.233 62.300 0.120 0.000 0.921 25 V CB 1.583 33.392 31.823 -0.023 0.000 1.009 25 V HN 0.813 nan 8.190 nan 0.000 0.426 26 H N 2.543 121.727 119.070 0.190 0.000 2.895 26 H HA 0.425 3.790 4.556 -1.985 0.000 0.371 26 H C 0.217 175.718 175.328 0.288 0.000 1.219 26 H CA 0.084 56.254 56.048 0.204 0.000 1.431 26 H CB 0.788 30.668 29.762 0.197 0.000 1.414 26 H HN 0.807 nan 8.280 nan 0.000 0.617 27 A N 2.945 125.986 122.820 0.369 0.000 2.498 27 A HA 0.223 3.352 4.320 -1.985 0.000 0.239 27 A C 0.101 177.925 177.584 0.401 0.000 1.068 27 A CA 0.319 52.517 52.037 0.270 0.000 0.766 27 A CB -0.276 18.823 19.000 0.164 0.000 1.003 27 A HN 1.052 nan 8.150 nan 0.000 0.497 28 H N -0.507 118.632 119.070 0.116 0.000 3.003 28 H HA 0.607 3.972 4.556 -1.984 0.000 0.327 28 H C -1.133 174.255 175.328 0.099 0.000 1.353 28 H CA -0.307 55.824 56.048 0.137 0.000 1.142 28 H CB 0.614 30.425 29.762 0.082 0.000 1.864 28 H HN 0.801 nan 8.280 nan 0.000 0.529 29 S N 0.466 116.257 115.700 0.152 0.000 2.475 29 S HA 0.205 3.484 4.470 -1.985 0.000 0.298 29 S C 0.658 175.377 174.600 0.199 0.000 1.119 29 S CA -0.718 57.513 58.200 0.051 0.000 1.085 29 S CB 2.533 65.770 63.200 0.062 0.000 1.028 29 S HN 0.704 nan 8.310 nan 0.000 0.489 30 Q N 1.238 121.049 119.800 0.018 0.000 2.119 30 Q HA 0.059 3.208 4.340 -1.985 0.000 0.201 30 Q C -0.057 176.028 176.000 0.141 0.000 0.972 30 Q CA 0.928 56.762 55.803 0.052 0.000 0.847 30 Q CB 0.004 28.600 28.738 -0.236 0.000 0.903 30 Q HN 0.642 nan 8.270 nan 0.000 0.433 31 V N 1.372 121.317 119.914 0.051 0.000 2.370 31 V HA 0.392 3.321 4.120 -1.985 0.000 0.279 31 V C -0.174 175.863 176.094 -0.094 0.000 1.029 31 V CA -0.828 61.477 62.300 0.007 0.000 0.870 31 V CB 1.095 32.898 31.823 -0.035 0.000 0.984 31 V HN 0.195 nan 8.190 nan 0.000 0.451 32 A N 4.678 127.334 122.820 -0.273 0.000 2.511 32 A HA 0.317 3.446 4.320 -1.985 0.000 0.242 32 A C 0.280 177.717 177.584 -0.246 0.000 1.069 32 A CA -0.013 51.691 52.037 -0.554 0.000 0.763 32 A CB -0.037 18.594 19.000 -0.615 0.000 1.001 32 A HN 0.877 nan 8.150 nan 0.000 0.498 33 E N 1.557 121.635 120.200 -0.204 0.000 2.092 33 E HA 0.513 3.673 4.350 -1.985 0.000 0.271 33 E C 0.543 177.089 176.600 -0.091 0.000 0.919 33 E CA 0.336 56.670 56.400 -0.110 0.000 0.760 33 E CB 1.185 30.840 29.700 -0.075 0.000 1.106 33 E HN 1.363 nan 8.360 nan 0.000 0.408 34 G N 2.228 110.984 108.800 -0.072 0.000 2.582 34 G HA2 -0.094 2.675 3.960 -1.985 0.000 0.222 34 G HA3 -0.094 2.675 3.960 -1.985 0.000 0.222 34 G C 0.209 175.080 174.900 -0.049 0.000 1.311 34 G CA -0.737 44.332 45.100 -0.052 0.000 0.915 34 G HN 0.700 nan 8.290 nan 0.000 0.528 35 G N -0.219 108.563 108.800 -0.030 0.000 2.543 35 G HA2 0.706 3.475 3.960 -1.985 0.000 0.290 35 G HA3 0.706 3.475 3.960 -1.985 0.000 0.290 35 G C -2.159 172.738 174.900 -0.006 0.000 1.310 35 G CA -0.340 44.750 45.100 -0.016 0.000 1.025 35 G HN 0.692 nan 8.290 nan 0.000 0.502 36 P HA 0.193 nan 4.420 nan 0.000 0.267 36 P C -0.421 176.917 177.300 0.064 0.000 1.201 36 P CA 0.391 63.519 63.100 0.046 0.000 0.775 36 P CB 0.546 32.296 31.700 0.083 0.000 0.854 37 K N 0.308 120.754 120.400 0.078 0.000 2.444 37 K HA 0.586 3.715 4.320 -1.985 0.000 0.252 37 K C -1.333 175.322 176.600 0.092 0.000 0.993 37 K CA -1.067 55.254 56.287 0.057 0.000 0.847 37 K CB 1.960 34.474 32.500 0.023 0.000 1.340 37 K HN 0.004 nan 8.250 nan 0.000 0.446 38 V N 2.392 122.322 119.914 0.027 0.000 2.328 38 V HA 0.211 3.140 4.120 -1.985 0.000 0.278 38 V C -0.588 175.470 176.094 -0.060 0.000 1.021 38 V CA -0.791 61.512 62.300 0.006 0.000 0.838 38 V CB 1.330 33.112 31.823 -0.068 0.000 0.999 38 V HN 0.414 nan 8.190 nan 0.000 0.447 39 V N 5.423 125.291 119.914 -0.077 0.000 2.383 39 V HA 0.348 3.277 4.120 -1.985 0.000 0.275 39 V C 0.240 176.139 176.094 -0.325 0.000 1.036 39 V CA -0.664 61.510 62.300 -0.210 0.000 0.889 39 V CB 1.200 32.940 31.823 -0.139 0.000 0.985 39 V HN 0.871 nan 8.190 nan 0.000 0.459 40 E N 4.783 124.720 120.200 -0.438 0.000 2.174 40 E HA 0.576 3.735 4.350 -1.985 0.000 0.282 40 E C -1.368 174.882 176.600 -0.584 0.000 0.992 40 E CA -0.196 55.989 56.400 -0.358 0.000 0.803 40 E CB 1.427 30.999 29.700 -0.214 0.000 1.090 40 E HN 0.533 nan 8.360 nan 0.000 0.396 41 F N 0.572 120.476 119.950 -0.077 0.000 2.563 41 F HA 0.401 3.738 4.527 -1.982 0.000 0.316 41 F C 0.228 176.006 175.800 -0.037 0.000 1.076 41 F CA -0.726 57.231 58.000 -0.070 0.000 0.921 41 F CB 2.438 41.392 39.000 -0.077 0.000 1.209 41 F HN 0.155 nan 8.300 nan 0.000 0.462 42 T N 3.762 118.416 114.554 0.167 0.000 2.861 42 T HA 0.669 3.828 4.350 -1.985 0.000 0.287 42 T C -0.654 174.115 174.700 0.116 0.000 1.003 42 T CA -0.671 61.495 62.100 0.108 0.000 0.977 42 T CB 1.310 70.216 68.868 0.064 0.000 0.996 42 T HN 0.412 nan 8.240 nan 0.000 0.448 43 M N 2.798 122.461 119.600 0.106 0.000 2.378 43 M HA 0.523 3.812 4.480 -1.985 0.000 0.289 43 M C -1.266 175.113 176.300 0.131 0.000 1.136 43 M CA -0.920 54.453 55.300 0.121 0.000 0.917 43 M CB 2.585 35.250 32.600 0.108 0.000 1.669 43 M HN 0.280 nan 8.290 nan 0.000 0.461 44 V N 3.530 123.519 119.914 0.125 0.000 2.667 44 V HA 0.557 3.486 4.120 -1.985 0.000 0.308 44 V C -0.258 175.885 176.094 0.083 0.000 1.048 44 V CA -0.724 61.632 62.300 0.093 0.000 0.928 44 V CB 2.355 34.217 31.823 0.065 0.000 1.004 44 V HN 0.704 nan 8.190 nan 0.000 0.444 45 I N 3.065 123.647 120.570 0.020 0.000 2.331 45 I HA 0.411 3.390 4.170 -1.985 0.000 0.292 45 I C 0.025 176.076 176.117 -0.109 0.000 0.998 45 I CA -0.135 61.096 61.300 -0.115 0.000 1.267 45 I CB 1.049 38.907 38.000 -0.236 0.000 1.386 45 I HN 0.635 nan 8.210 nan 0.000 0.476 46 E N 6.068 126.187 120.200 -0.134 0.000 2.185 46 E HA 0.306 3.465 4.350 -1.985 0.000 0.261 46 E C -1.170 175.363 176.600 -0.111 0.000 0.879 46 E CA -0.611 55.739 56.400 -0.082 0.000 0.756 46 E CB 1.835 31.515 29.700 -0.033 0.000 1.152 46 E HN 0.508 nan 8.360 nan 0.000 0.416 47 E N 4.005 124.161 120.200 -0.073 0.000 2.130 47 E HA 0.213 3.372 4.350 -1.985 0.000 0.284 47 E C -0.506 176.095 176.600 0.002 0.000 1.018 47 E CA -0.265 56.106 56.400 -0.049 0.000 0.817 47 E CB 0.830 30.527 29.700 -0.005 0.000 1.078 47 E HN 0.352 nan 8.360 nan 0.000 0.396 48 K N 1.678 122.080 120.400 0.002 0.000 2.579 48 K HA 0.420 3.549 4.320 -1.985 0.000 0.284 48 K C -0.915 175.665 176.600 -0.033 0.000 0.990 48 K CA -1.185 55.107 56.287 0.008 0.000 0.880 48 K CB 1.314 33.806 32.500 -0.012 0.000 1.488 48 K HN -0.035 nan 8.250 nan 0.000 0.425 49 K N 2.136 122.488 120.400 -0.080 0.000 2.276 49 K HA 0.373 3.502 4.320 -1.985 0.000 0.283 49 K C 0.001 176.511 176.600 -0.149 0.000 1.044 49 K CA -0.360 55.807 56.287 -0.200 0.000 0.944 49 K CB 0.527 32.891 32.500 -0.228 0.000 1.012 49 K HN 0.683 nan 8.250 nan 0.000 0.472 50 I N -1.031 119.428 120.570 -0.185 0.000 2.730 50 I HA 0.413 3.392 4.170 -1.985 0.000 0.298 50 I C -0.449 175.546 176.117 -0.204 0.000 1.089 50 I CA -1.325 59.881 61.300 -0.156 0.000 1.041 50 I CB 1.969 39.892 38.000 -0.127 0.000 1.235 50 I HN -0.016 nan 8.210 nan 0.000 0.423 51 V N 5.542 125.358 119.914 -0.163 0.000 2.407 51 V HA 0.273 3.203 4.120 -1.985 0.000 0.278 51 V C 0.982 176.960 176.094 -0.194 0.000 1.037 51 V CA -0.361 61.832 62.300 -0.177 0.000 0.900 51 V CB 1.418 33.171 31.823 -0.116 0.000 0.983 51 V HN 0.814 nan 8.190 nan 0.000 0.459 52 I N 0.485 120.887 120.570 -0.280 0.000 4.018 52 I HA 0.460 3.439 4.170 -1.985 0.000 0.337 52 I C 0.026 176.034 176.117 -0.182 0.000 1.327 52 I CA -0.125 61.011 61.300 -0.274 0.000 1.100 52 I CB 0.377 38.082 38.000 -0.492 0.000 1.025 52 I HN 0.683 nan 8.210 nan 0.000 0.396 53 D N -0.544 119.778 120.400 -0.130 0.000 2.665 53 D HA 0.074 3.524 4.640 -1.985 0.000 0.287 53 D C -0.085 176.201 176.300 -0.024 0.000 1.266 53 D CA -0.357 53.623 54.000 -0.034 0.000 0.830 53 D CB 0.381 41.220 40.800 0.064 0.000 1.356 53 D HN 0.065 nan 8.370 nan 0.000 0.437 54 D N -0.807 119.593 120.400 0.001 0.000 2.363 54 D HA 0.046 3.496 4.640 -1.985 0.000 0.226 54 D C 0.927 177.234 176.300 0.011 0.000 1.020 54 D CA 0.294 54.294 54.000 0.000 0.000 0.892 54 D CB -0.144 40.659 40.800 0.004 0.000 0.900 54 D HN 0.421 nan 8.370 nan 0.000 0.531 55 A N 0.169 123.005 122.820 0.027 0.000 2.465 55 A HA 0.551 3.680 4.320 -1.985 0.000 0.255 55 A C 1.677 179.279 177.584 0.030 0.000 1.274 55 A CA 0.228 52.291 52.037 0.044 0.000 0.920 55 A CB -0.215 18.842 19.000 0.094 0.000 1.033 55 A HN 0.313 nan 8.150 nan 0.000 0.516 56 G N -0.271 108.525 108.800 -0.007 0.000 2.160 56 G HA2 -0.244 2.525 3.960 -1.985 0.000 0.251 56 G HA3 -0.244 2.525 3.960 -1.985 0.000 0.251 56 G C 0.329 175.196 174.900 -0.055 0.000 1.008 56 G CA 0.481 45.562 45.100 -0.031 0.000 0.724 56 G HN 0.603 nan 8.290 nan 0.000 0.514 57 T N 1.168 115.673 114.554 -0.081 0.000 2.853 57 T HA 0.406 3.565 4.350 -1.985 0.000 0.298 57 T C 0.448 175.001 174.700 -0.246 0.000 0.978 57 T CA 0.511 62.511 62.100 -0.166 0.000 1.152 57 T CB 1.152 69.806 68.868 -0.356 0.000 0.914 57 T HN 0.474 nan 8.240 nan 0.000 0.539 58 E N 1.491 121.564 120.200 -0.211 0.000 2.235 58 E HA 0.700 3.859 4.350 -1.985 0.000 0.265 58 E C -0.942 175.488 176.600 -0.283 0.000 0.940 58 E CA -0.925 55.329 56.400 -0.244 0.000 0.819 58 E CB 2.026 31.612 29.700 -0.191 0.000 1.206 58 E HN 0.248 nan 8.360 nan 0.000 0.409 59 V N 1.594 121.302 119.914 -0.343 0.000 3.012 59 V HA 0.121 3.050 4.120 -1.985 0.000 0.307 59 V C -0.994 174.933 176.094 -0.278 0.000 1.166 59 V CA -0.869 61.243 62.300 -0.313 0.000 0.974 59 V CB 2.171 33.646 31.823 -0.581 0.000 1.040 59 V HN 0.692 nan 8.190 nan 0.000 0.428 60 H N 3.093 122.134 119.070 -0.048 0.000 2.969 60 H HA 0.525 3.890 4.556 -1.985 0.000 0.269 60 H C 0.378 175.660 175.328 -0.077 0.000 1.223 60 H CA 0.237 56.266 56.048 -0.032 0.000 1.400 60 H CB 1.185 30.965 29.762 0.030 0.000 1.500 60 H HN 0.806 nan 8.280 nan 0.000 0.486 61 A N 3.988 126.796 122.820 -0.020 0.000 2.351 61 A HA 0.447 3.577 4.320 -1.985 0.000 0.257 61 A C 0.366 177.893 177.584 -0.094 0.000 1.087 61 A CA -0.400 51.620 52.037 -0.030 0.000 0.798 61 A CB 0.493 19.485 19.000 -0.014 0.000 1.033 61 A HN 0.726 nan 8.150 nan 0.000 0.488 62 M N 2.078 121.576 119.600 -0.169 0.000 2.006 62 M HA 0.471 3.760 4.480 -1.985 0.000 0.314 62 M C -0.258 175.851 176.300 -0.319 0.000 0.926 62 M CA 0.071 55.192 55.300 -0.300 0.000 0.906 62 M CB 1.575 33.934 32.600 -0.401 0.000 1.422 62 M HN 0.768 nan 8.290 nan 0.000 0.397 63 A N 2.590 125.246 122.820 -0.273 0.000 2.342 63 A HA 0.851 3.980 4.320 -1.985 0.000 0.323 63 A C -1.077 176.391 177.584 -0.193 0.000 1.125 63 A CA -0.530 51.388 52.037 -0.199 0.000 0.785 63 A CB 0.774 19.745 19.000 -0.048 0.000 1.221 63 A HN 0.631 nan 8.150 nan 0.000 0.463 64 F N 2.130 122.088 119.950 0.015 0.000 2.506 64 F HA 0.212 3.547 4.527 -1.987 0.000 0.371 64 F C 1.071 176.906 175.800 0.058 0.000 1.078 64 F CA 0.620 58.648 58.000 0.045 0.000 1.195 64 F CB 0.173 39.259 39.000 0.143 0.000 1.099 64 F HN 0.728 nan 8.300 nan 0.000 0.548 65 N N 2.182 121.010 118.700 0.214 0.000 2.741 65 N HA -0.209 3.340 4.740 -1.985 0.000 0.251 65 N C 1.109 176.682 175.510 0.105 0.000 1.112 65 N CA 1.296 54.434 53.050 0.148 0.000 0.750 65 N CB -1.241 37.346 38.487 0.168 0.000 1.119 65 N HN 1.065 nan 8.380 nan 0.000 0.561 66 G N -2.427 106.414 108.800 0.069 0.000 2.168 66 G HA2 -0.333 2.436 3.960 -1.985 0.000 0.263 66 G HA3 -0.333 2.436 3.960 -1.985 0.000 0.263 66 G C 0.235 175.165 174.900 0.051 0.000 0.977 66 G CA 1.511 46.635 45.100 0.040 0.000 0.659 66 G HN 1.192 nan 8.290 nan 0.000 0.533 67 T N -2.874 111.730 114.554 0.083 0.000 2.942 67 T HA 0.748 3.908 4.350 -1.985 0.000 0.289 67 T C -0.639 174.111 174.700 0.083 0.000 1.044 67 T CA -0.576 61.573 62.100 0.081 0.000 1.023 67 T CB 3.115 72.044 68.868 0.103 0.000 1.123 67 T HN 0.824 nan 8.240 nan 0.000 0.512 68 V N 3.470 123.420 119.914 0.060 0.000 2.447 68 V HA 0.470 3.399 4.120 -1.985 0.000 0.292 68 V C -2.201 173.889 176.094 -0.007 0.000 1.021 68 V CA -1.766 60.560 62.300 0.044 0.000 0.850 68 V CB 1.789 33.658 31.823 0.075 0.000 1.005 68 V HN 0.862 nan 8.190 nan 0.000 0.426 69 P HA 0.247 nan 4.420 nan 0.000 0.275 69 P C 0.325 177.709 177.300 0.139 0.000 1.266 69 P CA 0.032 63.143 63.100 0.019 0.000 0.793 69 P CB 1.073 32.751 31.700 -0.037 0.000 1.074 70 G N 0.312 109.239 108.800 0.212 0.000 2.667 70 G HA2 0.315 3.085 3.960 -1.985 0.000 0.250 70 G HA3 0.315 3.085 3.960 -1.985 0.000 0.250 70 G C -2.261 172.833 174.900 0.324 0.000 1.212 70 G CA -1.037 44.260 45.100 0.328 0.000 0.874 70 G HN 0.434 nan 8.290 nan 0.000 0.561 71 P HA 0.129 nan 4.420 nan 0.000 0.272 71 P C -0.474 176.936 177.300 0.183 0.000 1.223 71 P CA -0.486 62.769 63.100 0.259 0.000 0.784 71 P CB 1.217 33.045 31.700 0.213 0.000 0.923 72 L N 2.848 124.109 121.223 0.064 0.000 2.305 72 L HA 0.334 3.483 4.340 -1.985 0.000 0.281 72 L C 0.051 176.901 176.870 -0.034 0.000 1.085 72 L CA 0.045 54.784 54.840 -0.168 0.000 0.813 72 L CB 0.092 41.932 42.059 -0.367 0.000 1.157 72 L HN 0.299 nan 8.230 nan 0.000 0.436 73 M N 5.091 124.628 119.600 -0.105 0.000 2.364 73 M HA 0.526 3.815 4.480 -1.985 0.000 0.334 73 M C -1.103 175.156 176.300 -0.068 0.000 1.107 73 M CA -0.732 54.440 55.300 -0.214 0.000 0.988 73 M CB 1.990 34.097 32.600 -0.822 0.000 1.673 73 M HN 0.282 nan 8.290 nan 0.000 0.441 74 V N 3.899 123.948 119.914 0.225 0.000 2.540 74 V HA 0.776 3.706 4.120 -1.985 0.000 0.302 74 V C -0.294 175.898 176.094 0.164 0.000 1.035 74 V CA -0.685 61.625 62.300 0.017 0.000 0.873 74 V CB 1.793 33.399 31.823 -0.361 0.000 0.992 74 V HN 0.778 nan 8.190 nan 0.000 0.428 75 V N 1.879 121.792 119.914 -0.002 0.000 3.103 75 V HA 0.741 3.670 4.120 -1.985 0.000 0.311 75 V C -1.128 174.837 176.094 -0.214 0.000 1.322 75 V CA -0.898 61.402 62.300 -0.000 0.000 1.063 75 V CB 2.278 34.136 31.823 0.058 0.000 1.090 75 V HN 0.844 nan 8.190 nan 0.000 0.462 76 H N -0.225 118.883 119.070 0.062 0.000 2.616 76 H HA 0.582 3.947 4.556 -1.984 0.000 0.353 76 H C -0.215 175.122 175.328 0.016 0.000 1.170 76 H CA -0.265 55.816 56.048 0.054 0.000 1.212 76 H CB 1.329 31.119 29.762 0.046 0.000 1.653 76 H HN 0.913 nan 8.280 nan 0.000 0.537 77 Q N 1.231 121.119 119.800 0.148 0.000 2.304 77 Q HA -0.106 3.043 4.340 -1.985 0.000 0.301 77 Q C -0.382 175.623 176.000 0.008 0.000 1.063 77 Q CA 0.604 56.447 55.803 0.066 0.000 0.947 77 Q CB 0.181 28.969 28.738 0.083 0.000 1.201 77 Q HN 0.755 nan 8.270 nan 0.000 0.389 78 D N 1.399 121.749 120.400 -0.084 0.000 2.876 78 D HA -0.159 3.290 4.640 -1.985 0.000 0.196 78 D C -0.866 175.274 176.300 -0.267 0.000 1.014 78 D CA 1.201 55.094 54.000 -0.179 0.000 1.012 78 D CB -0.654 40.089 40.800 -0.096 0.000 1.080 78 D HN 0.615 nan 8.370 nan 0.000 0.438 79 D N -0.922 119.375 120.400 -0.172 0.000 2.377 79 D HA 0.269 3.718 4.640 -1.985 0.000 0.245 79 D C 0.217 176.315 176.300 -0.336 0.000 1.196 79 D CA 0.219 54.146 54.000 -0.122 0.000 0.962 79 D CB 0.276 41.074 40.800 -0.002 0.000 1.127 79 D HN 0.035 nan 8.370 nan 0.000 0.471 80 Y N 0.149 120.355 120.300 -0.157 0.000 2.352 80 Y HA 0.373 3.733 4.550 -1.984 0.000 0.339 80 Y C 0.125 175.830 175.900 -0.325 0.000 0.992 80 Y CA -0.760 57.183 58.100 -0.262 0.000 1.100 80 Y CB 1.361 39.713 38.460 -0.181 0.000 1.192 80 Y HN 0.111 nan 8.280 nan 0.000 0.458 81 L N 3.963 124.894 121.223 -0.487 0.000 2.264 81 L HA 0.451 3.600 4.340 -1.985 0.000 0.289 81 L C -0.520 176.176 176.870 -0.291 0.000 1.044 81 L CA -0.335 54.262 54.840 -0.405 0.000 0.807 81 L CB 0.868 42.462 42.059 -0.775 0.000 1.192 81 L HN 0.704 nan 8.230 nan 0.000 0.425 82 E N 5.109 125.262 120.200 -0.079 0.000 2.141 82 E HA 0.322 3.481 4.350 -1.985 0.000 0.259 82 E C -1.595 175.029 176.600 0.041 0.000 0.883 82 E CA -0.790 55.587 56.400 -0.040 0.000 0.744 82 E CB 1.557 31.226 29.700 -0.052 0.000 1.150 82 E HN 0.517 nan 8.360 nan 0.000 0.420 83 L N 3.849 125.113 121.223 0.068 0.000 2.307 83 L HA 0.502 3.651 4.340 -1.985 0.000 0.284 83 L C -0.845 176.083 176.870 0.096 0.000 1.023 83 L CA -0.031 54.883 54.840 0.123 0.000 0.810 83 L CB 2.008 44.167 42.059 0.166 0.000 1.231 83 L HN 0.386 nan 8.230 nan 0.000 0.423 84 T N 6.219 120.827 114.554 0.089 0.000 2.756 84 T HA 0.508 3.667 4.350 -1.985 0.000 0.290 84 T C -0.867 173.886 174.700 0.088 0.000 0.985 84 T CA -0.125 62.019 62.100 0.073 0.000 0.955 84 T CB 0.732 69.631 68.868 0.051 0.000 0.930 84 T HN 0.456 nan 8.240 nan 0.000 0.451 85 L N 5.672 126.952 121.223 0.094 0.000 2.305 85 L HA 0.663 3.813 4.340 -1.985 0.000 0.284 85 L C -1.109 175.822 176.870 0.102 0.000 1.013 85 L CA -0.519 54.389 54.840 0.112 0.000 0.819 85 L CB 0.760 42.898 42.059 0.133 0.000 1.227 85 L HN 0.603 nan 8.230 nan 0.000 0.417 86 I N 4.544 125.173 120.570 0.099 0.000 2.433 86 I HA 0.389 3.369 4.170 -1.985 0.000 0.292 86 I C -0.432 175.734 176.117 0.082 0.000 1.001 86 I CA -0.571 60.778 61.300 0.081 0.000 1.119 86 I CB 1.741 39.781 38.000 0.066 0.000 1.289 86 I HN 0.532 nan 8.210 nan 0.000 0.438 87 N N 7.960 126.710 118.700 0.082 0.000 2.621 87 N HA 0.399 3.948 4.740 -1.985 0.000 0.237 87 N C -2.711 172.841 175.510 0.070 0.000 0.997 87 N CA -2.201 50.903 53.050 0.090 0.000 0.918 87 N CB 1.058 39.623 38.487 0.130 0.000 1.122 87 N HN 0.127 nan 8.380 nan 0.000 0.510 88 P HA -0.058 nan 4.420 nan 0.000 0.264 88 P C 0.636 177.964 177.300 0.046 0.000 1.179 88 P CA 0.294 63.420 63.100 0.044 0.000 0.763 88 P CB 0.444 32.165 31.700 0.035 0.000 0.806 89 E N 0.986 121.209 120.200 0.038 0.000 2.333 89 E HA -0.159 3.000 4.350 -1.985 0.000 0.198 89 E C 0.540 177.160 176.600 0.034 0.000 1.007 89 E CA 1.302 57.723 56.400 0.035 0.000 0.845 89 E CB -0.908 28.809 29.700 0.028 0.000 0.766 89 E HN 0.360 nan 8.360 nan 0.000 0.507 90 T N 0.577 115.152 114.554 0.034 0.000 2.995 90 T HA -0.025 3.134 4.350 -1.985 0.000 0.269 90 T C 0.798 175.520 174.700 0.037 0.000 1.091 90 T CA 0.350 62.470 62.100 0.032 0.000 1.128 90 T CB -0.135 68.750 68.868 0.029 0.000 0.891 90 T HN 0.141 nan 8.240 nan 0.000 0.492 91 N N 1.617 120.346 118.700 0.047 0.000 2.381 91 N HA 0.169 3.718 4.740 -1.985 0.000 0.254 91 N C 1.368 176.911 175.510 0.056 0.000 1.264 91 N CA 0.369 53.456 53.050 0.062 0.000 0.942 91 N CB 0.997 39.544 38.487 0.100 0.000 1.190 91 N HN 0.335 nan 8.380 nan 0.000 0.495 92 T N -2.984 111.604 114.554 0.056 0.000 3.003 92 T HA 0.373 3.532 4.350 -1.985 0.000 0.261 92 T C 0.605 175.312 174.700 0.012 0.000 1.003 92 T CA -0.002 62.117 62.100 0.032 0.000 0.917 92 T CB 0.046 68.930 68.868 0.026 0.000 1.084 92 T HN 0.205 nan 8.240 nan 0.000 0.522 93 L N 1.254 122.471 121.223 -0.009 0.000 2.301 93 L HA 0.636 3.785 4.340 -1.985 0.000 0.264 93 L C 0.006 176.715 176.870 -0.269 0.000 1.016 93 L CA -1.440 53.320 54.840 -0.134 0.000 0.821 93 L CB 2.131 44.060 42.059 -0.216 0.000 1.346 93 L HN 0.140 nan 8.230 nan 0.000 0.429 94 M N 1.582 121.042 119.600 -0.233 0.000 2.250 94 M HA 0.322 3.611 4.480 -1.985 0.000 0.344 94 M C -1.119 174.960 176.300 -0.368 0.000 1.150 94 M CA 0.316 55.509 55.300 -0.178 0.000 1.147 94 M CB 0.413 32.966 32.600 -0.078 0.000 1.498 94 M HN 0.541 nan 8.290 nan 0.000 0.461 95 H N 2.404 121.519 119.070 0.074 0.000 2.985 95 H HA 0.573 3.938 4.556 -1.985 0.000 0.360 95 H C -1.024 174.342 175.328 0.064 0.000 1.221 95 H CA -0.687 55.406 56.048 0.075 0.000 1.121 95 H CB 1.953 31.754 29.762 0.064 0.000 1.854 95 H HN 0.798 nan 8.280 nan 0.000 0.551 96 N N 0.400 119.231 118.700 0.219 0.000 3.344 96 N HA 0.387 3.936 4.740 -1.985 0.000 0.296 96 N C -1.480 174.149 175.510 0.197 0.000 1.571 96 N CA -0.688 52.459 53.050 0.162 0.000 0.844 96 N CB 1.901 40.438 38.487 0.083 0.000 1.718 96 N HN 0.621 nan 8.380 nan 0.000 0.589 97 I N -0.430 120.197 120.570 0.095 0.000 2.656 97 I HA 0.439 3.418 4.170 -1.985 0.000 0.292 97 I C -1.621 174.408 176.117 -0.147 0.000 1.144 97 I CA -0.610 60.668 61.300 -0.038 0.000 1.038 97 I CB 1.843 39.709 38.000 -0.222 0.000 1.244 97 I HN 0.638 nan 8.210 nan 0.000 0.420 98 N N 7.116 125.638 118.700 -0.297 0.000 2.483 98 N HA 0.378 3.927 4.740 -1.985 0.000 0.267 98 N C -1.935 173.350 175.510 -0.374 0.000 0.998 98 N CA -0.268 52.615 53.050 -0.279 0.000 0.918 98 N CB 0.851 39.129 38.487 -0.348 0.000 1.215 98 N HN 0.322 nan 8.380 nan 0.000 0.500 99 F N 2.445 122.253 119.950 -0.236 0.000 2.405 99 F HA 0.311 3.647 4.527 -1.985 0.000 0.355 99 F C 1.896 177.607 175.800 -0.149 0.000 1.121 99 F CA -0.519 57.332 58.000 -0.249 0.000 1.112 99 F CB 1.087 39.755 39.000 -0.553 0.000 1.126 99 F HN 0.565 nan 8.300 nan 0.000 0.481 100 H N 1.852 120.929 119.070 0.012 0.000 2.524 100 H HA -0.043 3.319 4.556 -1.989 0.000 0.282 100 H C 1.835 177.055 175.328 -0.179 0.000 1.016 100 H CA 0.539 56.606 56.048 0.033 0.000 1.270 100 H CB 0.474 30.373 29.762 0.229 0.000 1.394 100 H HN 0.764 nan 8.280 nan 0.000 0.568 101 A N 1.060 123.693 122.820 -0.312 0.000 2.119 101 A HA 0.246 3.376 4.320 -1.985 0.000 0.216 101 A C 1.384 178.590 177.584 -0.629 0.000 1.152 101 A CA 0.543 51.999 52.037 -0.968 0.000 0.708 101 A CB -0.051 18.555 19.000 -0.657 0.000 0.805 101 A HN 0.314 nan 8.150 nan 0.000 0.460 102 A N -0.864 121.578 122.820 -0.631 0.000 2.269 102 A HA 0.622 3.751 4.320 -1.985 0.000 0.319 102 A C -0.043 177.366 177.584 -0.291 0.000 1.110 102 A CA -0.200 51.442 52.037 -0.658 0.000 0.847 102 A CB 0.479 18.816 19.000 -1.105 0.000 1.161 102 A HN 0.149 nan 8.150 nan 0.000 0.497 103 T N 0.711 115.157 114.554 -0.179 0.000 2.791 103 T HA 0.669 3.828 4.350 -1.985 0.000 0.288 103 T C 0.093 174.760 174.700 -0.054 0.000 0.999 103 T CA 0.560 62.607 62.100 -0.087 0.000 0.952 103 T CB 0.788 69.629 68.868 -0.045 0.000 0.938 103 T HN 2.169 nan 8.240 nan 0.000 0.444 104 G N 1.996 110.768 108.800 -0.046 0.000 2.570 104 G HA2 0.411 3.180 3.960 -1.985 0.000 0.686 104 G HA3 0.411 3.180 3.960 -1.985 0.000 0.686 104 G C 0.171 175.057 174.900 -0.022 0.000 1.257 104 G CA -0.329 44.757 45.100 -0.023 0.000 0.846 104 G HN 1.719 nan 8.290 nan 0.000 0.627 105 A N -0.567 122.249 122.820 -0.007 0.000 2.596 105 A HA 0.095 3.224 4.320 -1.985 0.000 0.300 105 A C 1.463 179.045 177.584 -0.004 0.000 1.495 105 A CA 1.758 53.795 52.037 0.000 0.000 0.769 105 A CB -1.857 17.148 19.000 0.010 0.000 1.047 105 A HN 2.538 nan 8.150 nan 0.000 0.436 106 L N -3.711 117.507 121.223 -0.008 0.000 3.634 106 L HA -0.264 2.885 4.340 -1.985 0.000 0.423 106 L C 1.558 178.417 176.870 -0.019 0.000 1.253 106 L CA 0.743 55.579 54.840 -0.007 0.000 0.885 106 L CB -2.072 39.991 42.059 0.007 0.000 1.789 106 L HN 2.317 nan 8.230 nan 0.000 0.904 107 G N -1.546 107.229 108.800 -0.042 0.000 2.155 107 G HA2 0.025 2.794 3.960 -1.985 0.000 0.257 107 G HA3 0.025 2.794 3.960 -1.985 0.000 0.257 107 G C 1.155 176.025 174.900 -0.049 0.000 0.983 107 G CA 0.727 45.785 45.100 -0.070 0.000 0.676 107 G HN 1.914 nan 8.290 nan 0.000 0.528 108 G N -1.955 106.834 108.800 -0.019 0.000 2.201 108 G HA2 0.118 2.887 3.960 -1.985 0.000 0.212 108 G HA3 0.118 2.887 3.960 -1.985 0.000 0.212 108 G C 1.886 176.809 174.900 0.039 0.000 0.994 108 G CA 1.063 46.181 45.100 0.031 0.000 0.644 108 G HN 1.841 nan 8.290 nan 0.000 0.508 109 G N 0.754 109.561 108.800 0.012 0.000 2.432 109 G HA2 0.228 2.997 3.960 -1.985 0.000 0.219 109 G HA3 0.228 2.997 3.960 -1.985 0.000 0.219 109 G C 1.683 176.598 174.900 0.025 0.000 1.135 109 G CA 1.700 46.810 45.100 0.016 0.000 0.767 109 G HN 1.448 nan 8.290 nan 0.000 0.550 110 G N 0.121 108.933 108.800 0.021 0.000 2.598 110 G HA2 0.109 2.878 3.960 -1.985 0.000 0.215 110 G HA3 0.109 2.878 3.960 -1.985 0.000 0.215 110 G C 1.392 176.308 174.900 0.027 0.000 1.131 110 G CA 0.194 45.306 45.100 0.021 0.000 0.785 110 G HN 0.439 nan 8.290 nan 0.000 0.539 111 L N 0.589 121.834 121.223 0.036 0.000 2.766 111 L HA 0.204 3.353 4.340 -1.985 0.000 0.242 111 L C 1.685 178.587 176.870 0.053 0.000 1.136 111 L CA 0.697 55.562 54.840 0.042 0.000 0.933 111 L CB 0.689 42.776 42.059 0.046 0.000 1.241 111 L HN 0.221 nan 8.230 nan 0.000 0.522 112 T N -4.917 109.673 114.554 0.059 0.000 3.252 112 T HA 0.218 3.377 4.350 -1.985 0.000 0.286 112 T C 0.326 175.070 174.700 0.073 0.000 1.013 112 T CA -0.426 61.719 62.100 0.075 0.000 0.914 112 T CB -0.106 68.820 68.868 0.097 0.000 1.131 112 T HN 0.065 nan 8.240 nan 0.000 0.529 113 E N 2.514 122.747 120.200 0.054 0.000 2.220 113 E HA 0.347 3.506 4.350 -1.985 0.000 0.272 113 E C -0.045 176.586 176.600 0.051 0.000 1.099 113 E CA -0.178 56.250 56.400 0.046 0.000 0.907 113 E CB 0.256 29.971 29.700 0.025 0.000 1.022 113 E HN 0.706 nan 8.360 nan 0.000 0.428 114 I N 0.479 121.090 120.570 0.069 0.000 2.465 114 I HA 0.417 3.396 4.170 -1.985 0.000 0.291 114 I C -0.380 175.776 176.117 0.064 0.000 1.014 114 I CA -1.036 60.306 61.300 0.069 0.000 1.093 114 I CB 1.686 39.739 38.000 0.089 0.000 1.267 114 I HN 0.175 nan 8.210 nan 0.000 0.431 115 N N 5.381 124.109 118.700 0.046 0.000 2.434 115 N HA 0.432 3.981 4.740 -1.985 0.000 0.266 115 N C -2.637 172.905 175.510 0.054 0.000 1.223 115 N CA -1.315 51.756 53.050 0.036 0.000 0.972 115 N CB 0.518 39.017 38.487 0.021 0.000 1.207 115 N HN 0.440 nan 8.380 nan 0.000 0.525 116 P HA 0.023 nan 4.420 nan 0.000 0.264 116 P C 0.474 177.802 177.300 0.046 0.000 1.183 116 P CA 1.019 64.154 63.100 0.059 0.000 0.763 116 P CB 0.400 32.129 31.700 0.048 0.000 0.807 117 G N 1.419 110.248 108.800 0.048 0.000 2.175 117 G HA2 -0.201 2.568 3.960 -1.985 0.000 0.244 117 G HA3 -0.201 2.568 3.960 -1.985 0.000 0.244 117 G C -0.047 174.876 174.900 0.039 0.000 0.982 117 G CA -0.269 44.854 45.100 0.039 0.000 0.641 117 G HN 0.546 nan 8.290 nan 0.000 0.527 118 E N -0.077 120.152 120.200 0.048 0.000 2.281 118 E HA 0.675 3.834 4.350 -1.985 0.000 0.262 118 E C 0.050 176.684 176.600 0.056 0.000 0.933 118 E CA -0.829 55.599 56.400 0.047 0.000 0.809 118 E CB 1.621 31.348 29.700 0.046 0.000 1.242 118 E HN 0.467 nan 8.360 nan 0.000 0.418 119 K N -0.403 120.028 120.400 0.052 0.000 2.466 119 K HA 0.715 3.844 4.320 -1.985 0.000 0.260 119 K C -1.102 175.532 176.600 0.056 0.000 1.011 119 K CA -0.713 55.609 56.287 0.058 0.000 0.871 119 K CB 2.453 34.983 32.500 0.050 0.000 1.404 119 K HN 0.426 nan 8.250 nan 0.000 0.450 120 T N 0.363 114.955 114.554 0.063 0.000 2.853 120 T HA 0.523 3.682 4.350 -1.985 0.000 0.311 120 T C -1.764 172.974 174.700 0.064 0.000 1.307 120 T CA -0.794 61.342 62.100 0.061 0.000 1.019 120 T CB 1.037 69.947 68.868 0.070 0.000 1.264 120 T HN 0.573 nan 8.240 nan 0.000 0.497 121 I N 3.797 124.400 120.570 0.055 0.000 2.447 121 I HA 0.527 3.506 4.170 -1.985 0.000 0.287 121 I C -1.123 175.030 176.117 0.060 0.000 1.023 121 I CA -0.920 60.412 61.300 0.054 0.000 1.083 121 I CB 1.828 39.846 38.000 0.031 0.000 1.245 121 I HN 0.427 nan 8.210 nan 0.000 0.434 122 L N 7.478 128.751 121.223 0.083 0.000 2.346 122 L HA 0.654 3.803 4.340 -1.985 0.000 0.274 122 L C -0.679 176.243 176.870 0.088 0.000 1.007 122 L CA -0.202 54.699 54.840 0.101 0.000 0.818 122 L CB 1.649 43.802 42.059 0.156 0.000 1.284 122 L HN 0.618 nan 8.230 nan 0.000 0.424 123 R N 4.268 124.820 120.500 0.088 0.000 2.628 123 R HA 0.693 3.842 4.340 -1.985 0.000 0.288 123 R C -1.915 174.472 176.300 0.145 0.000 0.980 123 R CA -0.555 55.573 56.100 0.048 0.000 0.891 123 R CB 1.394 31.697 30.300 0.006 0.000 1.188 123 R HN 0.672 nan 8.270 nan 0.000 0.450 124 F N 0.498 120.425 119.950 -0.037 0.000 2.613 124 F HA 0.512 3.849 4.527 -1.984 0.000 0.310 124 F C -1.423 174.341 175.800 -0.060 0.000 1.085 124 F CA -1.209 56.761 58.000 -0.050 0.000 0.945 124 F CB 1.411 40.314 39.000 -0.160 0.000 1.298 124 F HN 0.299 nan 8.300 nan 0.000 0.455 125 K N 2.097 122.501 120.400 0.007 0.000 2.258 125 K HA 0.693 3.822 4.320 -1.985 0.000 0.284 125 K C -0.427 176.079 176.600 -0.157 0.000 1.051 125 K CA -0.603 55.475 56.287 -0.348 0.000 0.923 125 K CB 1.328 33.606 32.500 -0.369 0.000 1.046 125 K HN 0.932 nan 8.250 nan 0.000 0.474 126 A N 3.864 126.510 122.820 -0.291 0.000 2.915 126 A HA 0.064 3.194 4.320 -1.985 0.000 0.292 126 A C 1.078 178.607 177.584 -0.092 0.000 1.632 126 A CA -0.265 51.703 52.037 -0.114 0.000 1.337 126 A CB -0.648 18.261 19.000 -0.153 0.000 1.111 126 A HN 0.935 nan 8.150 nan 0.000 0.569 127 T N -1.040 113.476 114.554 -0.064 0.000 3.023 127 T HA 0.061 3.220 4.350 -1.985 0.000 0.266 127 T C 0.674 175.377 174.700 0.005 0.000 1.093 127 T CA 0.911 62.985 62.100 -0.043 0.000 1.129 127 T CB -0.174 68.674 68.868 -0.035 0.000 0.899 127 T HN 0.504 nan 8.240 nan 0.000 0.491 128 K N 2.778 123.189 120.400 0.018 0.000 2.323 128 K HA 0.448 3.577 4.320 -1.985 0.000 0.259 128 K C -2.952 173.791 176.600 0.238 0.000 0.947 128 K CA -2.463 53.900 56.287 0.126 0.000 0.819 128 K CB 2.087 34.698 32.500 0.185 0.000 1.109 128 K HN 0.147 nan 8.250 nan 0.000 0.429 129 P HA 0.319 nan 4.420 nan 0.000 0.284 129 P C -0.197 177.088 177.300 -0.024 0.000 1.253 129 P CA -0.007 63.226 63.100 0.221 0.000 0.800 129 P CB 1.589 33.443 31.700 0.256 0.000 0.961 130 G N 0.829 109.410 108.800 -0.364 0.000 2.369 130 G HA2 0.283 3.052 3.960 -1.985 0.000 0.293 130 G HA3 0.283 3.052 3.960 -1.985 0.000 0.293 130 G C -1.156 173.253 174.900 -0.818 0.000 1.301 130 G CA -0.333 43.930 45.100 -1.395 0.000 0.913 130 G HN 0.509 nan 8.290 nan 0.000 0.540 131 V N -2.059 117.337 119.914 -0.862 0.000 2.472 131 V HA 0.917 3.847 4.120 -1.985 0.000 0.290 131 V C -0.492 175.309 176.094 -0.487 0.000 1.037 131 V CA -0.952 61.121 62.300 -0.379 0.000 0.908 131 V CB 0.910 32.602 31.823 -0.218 0.000 0.985 131 V HN 0.786 nan 8.190 nan 0.000 0.454 132 F N 1.807 121.716 119.950 -0.068 0.000 2.576 132 F HA 0.697 4.036 4.527 -1.979 0.000 0.313 132 F C 0.133 175.913 175.800 -0.033 0.000 1.078 132 F CA -0.994 57.008 58.000 0.003 0.000 0.921 132 F CB 2.283 41.324 39.000 0.068 0.000 1.232 132 F HN 0.412 nan 8.300 nan 0.000 0.459 133 V N 2.345 122.318 119.914 0.099 0.000 2.881 133 V HA 0.226 3.155 4.120 -1.985 0.000 0.303 133 V C -0.856 175.091 176.094 -0.246 0.000 1.070 133 V CA -0.360 61.837 62.300 -0.170 0.000 1.074 133 V CB 0.976 32.616 31.823 -0.305 0.000 1.012 133 V HN 0.654 nan 8.190 nan 0.000 0.482 134 Y N 1.995 122.124 120.300 -0.285 0.000 2.524 134 Y HA 0.873 4.234 4.550 -1.981 0.000 0.347 134 Y C -0.695 175.036 175.900 -0.282 0.000 1.005 134 Y CA -1.487 56.326 58.100 -0.480 0.000 1.025 134 Y CB 1.367 39.363 38.460 -0.774 0.000 1.275 134 Y HN 0.878 nan 8.280 nan 0.000 0.460 135 H N 0.021 119.076 119.070 -0.025 0.000 3.003 135 H HA 0.512 3.878 4.556 -1.984 0.000 0.327 135 H C -1.508 173.952 175.328 0.220 0.000 1.353 135 H CA -1.483 54.652 56.048 0.145 0.000 1.142 135 H CB 0.739 30.518 29.762 0.029 0.000 1.864 135 H HN 1.116 nan 8.280 nan 0.000 0.529 136 C N 1.494 121.084 119.300 0.483 0.000 2.604 136 C HA 0.796 4.066 4.460 -1.985 0.000 0.396 136 C C 0.633 175.806 174.990 0.306 0.000 1.282 136 C CA 0.704 59.925 59.018 0.340 0.000 2.292 136 C CB -0.845 27.071 27.740 0.293 0.000 2.633 136 C HN 1.040 nan 8.230 nan 0.000 0.620 137 A N 6.107 129.010 122.820 0.138 0.000 3.200 137 A HA 0.515 3.644 4.320 -1.985 0.000 0.274 137 A C -3.008 174.573 177.584 -0.005 0.000 1.220 137 A CA -0.621 51.483 52.037 0.110 0.000 0.904 137 A CB 0.194 19.306 19.000 0.186 0.000 1.415 137 A HN 0.704 nan 8.150 nan 0.000 0.630 138 P HA 0.435 nan 4.420 nan 0.000 0.281 138 P C -2.734 174.525 177.300 -0.069 0.000 1.252 138 P CA -1.332 61.685 63.100 -0.138 0.000 0.778 138 P CB 0.294 31.809 31.700 -0.308 0.000 0.895 139 P HA -0.025 nan 4.420 nan 0.000 0.261 139 P C 1.157 178.458 177.300 0.002 0.000 1.173 139 P CA 1.619 64.718 63.100 -0.002 0.000 0.760 139 P CB -0.061 31.638 31.700 -0.002 0.000 0.783 140 G N 2.961 111.777 108.800 0.025 0.000 2.234 140 G HA2 -0.270 2.499 3.960 -1.985 0.000 0.260 140 G HA3 -0.270 2.499 3.960 -1.985 0.000 0.260 140 G C 0.503 175.456 174.900 0.088 0.000 0.987 140 G CA 0.155 45.279 45.100 0.040 0.000 0.625 140 G HN 0.505 nan 8.290 nan 0.000 0.532 141 M N 0.670 120.330 119.600 0.101 0.000 2.848 141 M HA 0.302 3.591 4.480 -1.985 0.000 0.420 141 M C 1.800 178.226 176.300 0.210 0.000 1.304 141 M CA -0.056 55.392 55.300 0.246 0.000 0.844 141 M CB 0.460 33.250 32.600 0.318 0.000 1.451 141 M HN 0.038 nan 8.290 nan 0.000 0.511 142 V N 1.994 121.985 119.914 0.128 0.000 2.233 142 V HA -0.175 2.754 4.120 -1.985 0.000 0.247 142 V C -0.418 175.768 176.094 0.153 0.000 1.050 142 V CA 2.319 64.688 62.300 0.114 0.000 1.010 142 V CB -1.715 30.170 31.823 0.103 0.000 0.637 142 V HN 0.266 nan 8.190 nan 0.000 0.444 143 P HA -0.196 nan 4.420 nan 0.000 0.215 143 P C 1.364 178.793 177.300 0.216 0.000 1.153 143 P CA 1.608 64.778 63.100 0.117 0.000 0.853 143 P CB -0.188 31.551 31.700 0.065 0.000 0.788 144 W N 0.480 121.852 121.300 0.120 0.000 2.358 144 W HA -0.167 3.301 4.660 -1.987 0.000 0.303 144 W C 2.313 178.967 176.519 0.225 0.000 1.208 144 W CA 1.639 59.084 57.345 0.167 0.000 1.274 144 W CB -1.285 28.343 29.460 0.280 0.000 1.138 144 W HN 0.140 nan 8.180 nan 0.000 0.515 145 H N -1.464 117.578 119.070 -0.046 0.000 2.395 145 H HA -0.105 3.259 4.556 -1.986 0.000 0.299 145 H C 2.146 177.416 175.328 -0.097 0.000 1.070 145 H CA 1.671 57.597 56.048 -0.203 0.000 1.356 145 H CB -0.152 29.575 29.762 -0.057 0.000 1.401 145 H HN -0.000 nan 8.280 nan 0.000 0.524 146 V N 1.232 121.211 119.914 0.109 0.000 2.307 146 V HA -0.185 2.744 4.120 -1.985 0.000 0.245 146 V C 2.603 178.695 176.094 -0.003 0.000 1.045 146 V CA 1.632 63.947 62.300 0.026 0.000 1.024 146 V CB -0.428 31.351 31.823 -0.074 0.000 0.651 146 V HN 0.378 nan 8.190 nan 0.000 0.449 147 V N -2.732 117.212 119.914 0.050 0.000 3.592 147 V HA 0.114 3.043 4.120 -1.985 0.000 0.272 147 V C 1.539 177.718 176.094 0.141 0.000 1.228 147 V CA 1.405 63.761 62.300 0.094 0.000 1.173 147 V CB -0.204 31.782 31.823 0.272 0.000 0.873 147 V HN 0.393 nan 8.190 nan 0.000 0.476 148 S N 0.593 116.330 115.700 0.062 0.000 2.557 148 S HA 0.504 3.784 4.470 -1.985 0.000 0.223 148 S C 1.552 176.216 174.600 0.108 0.000 0.969 148 S CA 0.621 58.877 58.200 0.093 0.000 0.927 148 S CB 0.407 63.456 63.200 -0.251 0.000 0.806 148 S HN 1.295 nan 8.310 nan 0.000 0.489 149 G N 1.557 110.361 108.800 0.006 0.000 2.159 149 G HA2 -0.239 2.530 3.960 -1.985 0.000 0.227 149 G HA3 -0.239 2.530 3.960 -1.985 0.000 0.227 149 G C 0.195 175.076 174.900 -0.031 0.000 0.986 149 G CA 0.002 45.085 45.100 -0.029 0.000 0.651 149 G HN 0.470 nan 8.290 nan 0.000 0.523 150 M N 1.717 121.286 119.600 -0.051 0.000 3.422 150 M HA 0.412 3.701 4.480 -1.985 0.000 0.248 150 M C 0.287 176.726 176.300 0.232 0.000 1.433 150 M CA 0.134 55.391 55.300 -0.073 0.000 1.592 150 M CB -0.611 31.856 32.600 -0.222 0.000 1.078 150 M HN 0.584 nan 8.290 nan 0.000 0.578 151 N N 0.134 118.979 118.700 0.242 0.000 2.823 151 N HA 0.885 4.434 4.740 -1.985 0.000 0.251 151 N C -0.798 174.605 175.510 -0.178 0.000 1.392 151 N CA -0.838 52.268 53.050 0.094 0.000 0.864 151 N CB 1.360 39.851 38.487 0.007 0.000 1.481 151 N HN 0.203 nan 8.380 nan 0.000 0.508 152 G N -0.906 107.423 108.800 -0.785 0.000 2.588 152 G HA2 0.874 3.643 3.960 -1.985 0.000 0.281 152 G HA3 0.874 3.643 3.960 -1.985 0.000 0.281 152 G C -1.842 172.501 174.900 -0.928 0.000 1.223 152 G CA -0.228 44.382 45.100 -0.818 0.000 0.871 152 G HN 1.139 nan 8.290 nan 0.000 0.492 153 A N -0.981 121.403 122.820 -0.727 0.000 2.610 153 A HA 0.829 3.958 4.320 -1.985 0.000 0.291 153 A C -1.037 176.497 177.584 -0.083 0.000 1.086 153 A CA -0.081 51.743 52.037 -0.355 0.000 0.677 153 A CB 1.185 19.953 19.000 -0.387 0.000 1.278 153 A HN 1.987 nan 8.150 nan 0.000 0.414 154 I N -1.783 118.830 120.570 0.072 0.000 3.002 154 I HA 0.888 3.867 4.170 -1.985 0.000 0.310 154 I C -0.688 175.454 176.117 0.042 0.000 1.087 154 I CA -1.142 60.199 61.300 0.069 0.000 1.017 154 I CB 2.301 40.410 38.000 0.182 0.000 1.226 154 I HN 0.784 nan 8.210 nan 0.000 0.443 155 M N 4.370 123.969 119.600 -0.001 0.000 2.259 155 M HA 0.577 3.866 4.480 -1.985 0.000 0.304 155 M C -1.996 174.342 176.300 0.063 0.000 1.019 155 M CA -0.657 54.660 55.300 0.028 0.000 0.922 155 M CB 1.964 34.542 32.600 -0.037 0.000 1.600 155 M HN 0.530 nan 8.290 nan 0.000 0.433 156 V N 6.701 126.708 119.914 0.155 0.000 2.294 156 V HA 0.353 3.283 4.120 -1.985 0.000 0.272 156 V C -0.089 176.145 176.094 0.233 0.000 1.027 156 V CA -0.550 61.835 62.300 0.142 0.000 0.823 156 V CB 0.837 32.772 31.823 0.186 0.000 1.030 156 V HN 0.827 nan 8.190 nan 0.000 0.457 157 L N 7.085 128.382 121.223 0.123 0.000 2.417 157 L HA 0.372 3.521 4.340 -1.985 0.000 0.268 157 L C -2.109 174.868 176.870 0.179 0.000 1.158 157 L CA -1.573 53.353 54.840 0.143 0.000 0.819 157 L CB 1.084 43.145 42.059 0.003 0.000 1.112 157 L HN 0.365 nan 8.230 nan 0.000 0.458 158 P HA 0.093 nan 4.420 nan 0.000 0.272 158 P C 0.026 177.426 177.300 0.166 0.000 1.230 158 P CA -0.449 62.735 63.100 0.140 0.000 0.788 158 P CB 0.514 32.264 31.700 0.083 0.000 0.949 159 R N 2.267 122.844 120.500 0.129 0.000 2.105 159 R HA -0.147 3.002 4.340 -1.985 0.000 0.239 159 R C 1.261 177.601 176.300 0.066 0.000 1.135 159 R CA 1.502 57.656 56.100 0.090 0.000 0.967 159 R CB -0.818 29.499 30.300 0.027 0.000 0.861 159 R HN 0.635 nan 8.270 nan 0.000 0.442 160 E N 0.820 121.068 120.200 0.080 0.000 2.394 160 E HA 0.173 3.332 4.350 -1.985 0.000 0.191 160 E C 0.523 177.220 176.600 0.162 0.000 1.044 160 E CA 0.399 56.864 56.400 0.108 0.000 0.939 160 E CB -0.262 29.508 29.700 0.118 0.000 1.089 160 E HN 0.273 nan 8.360 nan 0.000 0.456 161 G N 1.014 109.873 108.800 0.098 0.000 2.782 161 G HA2 -0.256 2.513 3.960 -1.985 0.000 0.228 161 G HA3 -0.256 2.513 3.960 -1.985 0.000 0.228 161 G C -0.486 174.392 174.900 -0.037 0.000 1.372 161 G CA -0.253 44.846 45.100 -0.002 0.000 0.862 161 G HN 0.257 nan 8.290 nan 0.000 0.547 162 L N 0.519 121.618 121.223 -0.205 0.000 2.418 162 L HA 0.685 3.834 4.340 -1.985 0.000 0.265 162 L C 0.533 177.235 176.870 -0.280 0.000 1.143 162 L CA -0.567 54.111 54.840 -0.271 0.000 0.809 162 L CB 1.224 43.053 42.059 -0.383 0.000 1.124 162 L HN 0.708 nan 8.230 nan 0.000 0.456 163 H N -1.213 117.786 119.070 -0.119 0.000 2.980 163 H HA 0.297 3.662 4.556 -1.986 0.000 0.367 163 H C -0.950 174.357 175.328 -0.035 0.000 1.206 163 H CA -1.024 54.967 56.048 -0.094 0.000 1.126 163 H CB 1.292 31.019 29.762 -0.057 0.000 1.838 163 H HN 0.597 nan 8.280 nan 0.000 0.552 164 D N -0.084 120.278 120.400 -0.064 0.000 2.447 164 D HA 0.129 3.578 4.640 -1.985 0.000 0.265 164 D C 1.588 177.911 176.300 0.039 0.000 1.250 164 D CA -0.149 53.768 54.000 -0.137 0.000 1.046 164 D CB 0.090 40.711 40.800 -0.298 0.000 1.095 164 D HN 0.630 nan 8.370 nan 0.000 0.555 165 G N -0.500 108.326 108.800 0.043 0.000 2.422 165 G HA2 -0.297 2.472 3.960 -1.985 0.000 0.218 165 G HA3 -0.297 2.472 3.960 -1.985 0.000 0.218 165 G C 1.281 176.207 174.900 0.043 0.000 1.146 165 G CA 0.809 45.943 45.100 0.057 0.000 0.769 165 G HN 0.440 nan 8.290 nan 0.000 0.547 166 K N 0.025 120.446 120.400 0.035 0.000 2.281 166 K HA 0.177 3.306 4.320 -1.985 0.000 0.203 166 K C 1.712 178.328 176.600 0.026 0.000 1.046 166 K CA 0.797 57.100 56.287 0.026 0.000 0.938 166 K CB -0.290 32.224 32.500 0.024 0.000 0.737 166 K HN 0.496 nan 8.250 nan 0.000 0.458 167 G N -0.069 108.756 108.800 0.042 0.000 2.138 167 G HA2 -0.191 2.578 3.960 -1.985 0.000 0.193 167 G HA3 -0.191 2.578 3.960 -1.985 0.000 0.193 167 G C -0.527 174.456 174.900 0.138 0.000 0.998 167 G CA -0.383 44.747 45.100 0.050 0.000 0.668 167 G HN 0.049 nan 8.290 nan 0.000 0.516 168 K N 0.593 121.048 120.400 0.092 0.000 2.130 168 K HA 0.770 3.899 4.320 -1.985 0.000 0.268 168 K C 0.697 177.249 176.600 -0.080 0.000 0.983 168 K CA 0.012 56.326 56.287 0.044 0.000 0.893 168 K CB 1.549 34.031 32.500 -0.030 0.000 1.066 168 K HN 0.745 nan 8.250 nan 0.000 0.450 169 A N 3.105 125.795 122.820 -0.216 0.000 2.511 169 A HA 0.246 3.375 4.320 -1.985 0.000 0.242 169 A C -0.177 177.160 177.584 -0.411 0.000 1.069 169 A CA 0.026 51.740 52.037 -0.538 0.000 0.763 169 A CB -0.213 18.545 19.000 -0.403 0.000 1.001 169 A HN 0.613 nan 8.150 nan 0.000 0.498 170 L N 3.108 124.054 121.223 -0.461 0.000 2.353 170 L HA 0.318 3.467 4.340 -1.985 0.000 0.270 170 L C -0.326 176.455 176.870 -0.149 0.000 1.003 170 L CA -0.209 54.366 54.840 -0.442 0.000 0.862 170 L CB 1.741 43.363 42.059 -0.728 0.000 1.221 170 L HN 0.693 nan 8.230 nan 0.000 0.430 171 T N 1.727 116.282 114.554 0.002 0.000 2.758 171 T HA 0.433 3.593 4.350 -1.985 0.000 0.285 171 T C -0.545 174.287 174.700 0.220 0.000 0.981 171 T CA -0.325 61.778 62.100 0.004 0.000 0.965 171 T CB 0.472 69.284 68.868 -0.093 0.000 0.927 171 T HN 0.282 nan 8.240 nan 0.000 0.448 172 Y N 0.786 121.200 120.300 0.190 0.000 2.334 172 Y HA 0.541 3.902 4.550 -1.983 0.000 0.328 172 Y C 0.651 176.539 175.900 -0.020 0.000 1.130 172 Y CA -1.367 56.756 58.100 0.038 0.000 1.163 172 Y CB 0.611 39.060 38.460 -0.018 0.000 1.207 172 Y HN 0.417 nan 8.280 nan 0.000 0.471 173 D N 1.754 122.230 120.400 0.126 0.000 2.183 173 D HA 0.022 3.472 4.640 -1.985 0.000 0.205 173 D C -0.152 176.213 176.300 0.109 0.000 0.962 173 D CA 1.139 55.181 54.000 0.070 0.000 0.849 173 D CB 0.339 41.165 40.800 0.044 0.000 0.978 173 D HN 0.622 nan 8.370 nan 0.000 0.488 174 K N 0.032 120.509 120.400 0.128 0.000 2.482 174 K HA 0.636 3.765 4.320 -1.985 0.000 0.257 174 K C -0.895 175.666 176.600 -0.066 0.000 0.969 174 K CA -0.722 55.578 56.287 0.023 0.000 0.842 174 K CB 3.216 35.697 32.500 -0.032 0.000 1.359 174 K HN -0.124 nan 8.250 nan 0.000 0.441 175 I N 1.367 121.789 120.570 -0.245 0.000 2.607 175 I HA 0.426 3.405 4.170 -1.985 0.000 0.290 175 I C -1.883 173.989 176.117 -0.409 0.000 1.129 175 I CA -0.733 60.384 61.300 -0.306 0.000 1.042 175 I CB 1.350 39.154 38.000 -0.327 0.000 1.242 175 I HN 0.590 nan 8.210 nan 0.000 0.421 176 Y N 6.260 126.536 120.300 -0.040 0.000 2.485 176 Y HA 0.451 3.809 4.550 -1.986 0.000 0.345 176 Y C -1.106 174.776 175.900 -0.030 0.000 0.998 176 Y CA -0.552 57.499 58.100 -0.082 0.000 1.059 176 Y CB 1.836 40.214 38.460 -0.138 0.000 1.234 176 Y HN 0.440 nan 8.280 nan 0.000 0.461 177 Y N 2.447 122.726 120.300 -0.034 0.000 2.328 177 Y HA 0.671 4.028 4.550 -1.988 0.000 0.333 177 Y C -1.525 174.280 175.900 -0.159 0.000 0.958 177 Y CA -1.888 56.160 58.100 -0.087 0.000 1.167 177 Y CB 0.854 39.272 38.460 -0.070 0.000 1.151 177 Y HN 0.355 nan 8.280 nan 0.000 0.470 178 V N 6.370 125.974 119.914 -0.517 0.000 2.328 178 V HA 0.565 3.494 4.120 -1.985 0.000 0.278 178 V C 0.477 176.013 176.094 -0.930 0.000 1.021 178 V CA -0.478 61.368 62.300 -0.757 0.000 0.838 178 V CB 1.157 32.519 31.823 -0.769 0.000 0.999 178 V HN 0.995 nan 8.190 nan 0.000 0.447 179 G N 3.433 111.693 108.800 -0.900 0.000 2.319 179 G HA2 0.525 3.294 3.960 -1.985 0.000 0.308 179 G HA3 0.525 3.294 3.960 -1.985 0.000 0.308 179 G C -0.479 174.250 174.900 -0.285 0.000 1.117 179 G CA -0.328 44.424 45.100 -0.580 0.000 0.903 179 G HN 0.727 nan 8.290 nan 0.000 0.436 180 E N 1.547 121.653 120.200 -0.156 0.000 2.197 180 E HA 0.413 3.573 4.350 -1.985 0.000 0.281 180 E C -0.593 175.980 176.600 -0.045 0.000 0.995 180 E CA -0.623 55.826 56.400 0.082 0.000 0.808 180 E CB 1.117 31.018 29.700 0.335 0.000 1.093 180 E HN 0.366 nan 8.360 nan 0.000 0.394 181 Q N 3.617 123.337 119.800 -0.133 0.000 2.321 181 Q HA 0.211 3.360 4.340 -1.985 0.000 0.270 181 Q C -1.817 173.944 176.000 -0.398 0.000 1.032 181 Q CA -0.830 54.771 55.803 -0.337 0.000 0.784 181 Q CB 1.362 29.762 28.738 -0.564 0.000 1.264 181 Q HN 0.553 nan 8.270 nan 0.000 0.448 182 D N 3.376 123.566 120.400 -0.349 0.000 2.274 182 D HA 0.313 3.762 4.640 -1.985 0.000 0.239 182 D C -0.845 175.206 176.300 -0.413 0.000 1.104 182 D CA -0.190 53.616 54.000 -0.323 0.000 0.840 182 D CB 0.481 41.170 40.800 -0.184 0.000 1.100 182 D HN 0.222 nan 8.370 nan 0.000 0.477 183 F N 1.059 120.824 119.950 -0.307 0.000 2.507 183 F HA 0.387 3.726 4.527 -1.980 0.000 0.327 183 F C -0.428 175.117 175.800 -0.427 0.000 1.068 183 F CA -1.009 56.869 58.000 -0.203 0.000 0.965 183 F CB 1.554 40.464 39.000 -0.151 0.000 1.192 183 F HN 0.197 nan 8.300 nan 0.000 0.476 184 Y N 1.577 122.051 120.300 0.290 0.000 2.749 184 Y HA 0.485 3.840 4.550 -1.990 0.000 0.343 184 Y C -0.671 175.337 175.900 0.180 0.000 1.015 184 Y CA -0.979 57.240 58.100 0.198 0.000 1.270 184 Y CB 0.988 39.535 38.460 0.146 0.000 1.097 184 Y HN 0.133 nan 8.280 nan 0.000 0.571 185 V N 4.606 124.670 119.914 0.251 0.000 2.406 185 V HA 0.349 3.278 4.120 -1.985 0.000 0.272 185 V C -2.151 174.151 176.094 0.346 0.000 1.043 185 V CA -2.256 60.175 62.300 0.219 0.000 0.915 185 V CB 1.177 32.986 31.823 -0.024 0.000 0.988 185 V HN 0.419 nan 8.190 nan 0.000 0.466 186 P HA 0.314 nan 4.420 nan 0.000 0.269 186 P C -0.521 176.945 177.300 0.277 0.000 1.209 186 P CA -0.163 63.106 63.100 0.282 0.000 0.776 186 P CB 0.551 32.428 31.700 0.295 0.000 0.876 187 R N 1.693 122.288 120.500 0.158 0.000 2.562 187 R HA 0.299 3.448 4.340 -1.985 0.000 0.298 187 R C 0.039 176.350 176.300 0.018 0.000 0.961 187 R CA -0.783 55.339 56.100 0.037 0.000 0.881 187 R CB 1.139 31.398 30.300 -0.068 0.000 1.159 187 R HN 0.528 nan 8.270 nan 0.000 0.450 188 D N 0.484 120.877 120.400 -0.012 0.000 2.346 188 D HA -0.110 3.339 4.640 -1.985 0.000 0.249 188 D C 0.796 177.082 176.300 -0.022 0.000 1.308 188 D CA -0.334 53.659 54.000 -0.012 0.000 0.987 188 D CB 0.482 41.265 40.800 -0.027 0.000 1.114 188 D HN 0.629 nan 8.370 nan 0.000 0.529 189 E N -1.130 119.060 120.200 -0.017 0.000 2.401 189 E HA -0.193 2.966 4.350 -1.985 0.000 0.199 189 E C 0.335 176.918 176.600 -0.030 0.000 1.023 189 E CA 0.687 57.076 56.400 -0.018 0.000 0.859 189 E CB -0.460 29.232 29.700 -0.013 0.000 0.780 189 E HN 0.308 nan 8.360 nan 0.000 0.523 190 N N 0.034 118.710 118.700 -0.041 0.000 2.203 190 N HA 0.108 3.657 4.740 -1.985 0.000 0.207 190 N C 0.969 176.435 175.510 -0.074 0.000 1.130 190 N CA 0.694 53.715 53.050 -0.049 0.000 0.861 190 N CB 1.459 39.919 38.487 -0.044 0.000 1.005 190 N HN 0.412 nan 8.380 nan 0.000 0.507 191 G N 0.762 109.505 108.800 -0.095 0.000 2.241 191 G HA2 -0.292 2.477 3.960 -1.985 0.000 0.244 191 G HA3 -0.292 2.477 3.960 -1.985 0.000 0.244 191 G C 0.164 174.908 174.900 -0.260 0.000 0.998 191 G CA 0.067 45.075 45.100 -0.153 0.000 0.621 191 G HN 0.251 nan 8.290 nan 0.000 0.519 192 K N 0.451 120.734 120.400 -0.195 0.000 2.295 192 K HA 0.546 3.675 4.320 -1.985 0.000 0.270 192 K C 0.133 176.606 176.600 -0.212 0.000 1.011 192 K CA -0.315 55.844 56.287 -0.213 0.000 0.953 192 K CB 0.102 32.546 32.500 -0.092 0.000 0.956 192 K HN 0.333 nan 8.250 nan 0.000 0.477 193 Y N 1.729 122.033 120.300 0.008 0.000 2.442 193 Y HA 0.043 3.402 4.550 -1.985 0.000 0.330 193 Y C 0.793 176.678 175.900 -0.025 0.000 1.129 193 Y CA -0.015 58.096 58.100 0.018 0.000 1.365 193 Y CB 0.658 39.138 38.460 0.033 0.000 1.233 193 Y HN 0.253 nan 8.280 nan 0.000 0.529 194 K N 3.671 124.150 120.400 0.132 0.000 2.126 194 K HA 0.403 3.532 4.320 -1.985 0.000 0.257 194 K C -0.676 175.810 176.600 -0.191 0.000 1.007 194 K CA -0.781 55.455 56.287 -0.084 0.000 0.928 194 K CB 0.883 33.296 32.500 -0.145 0.000 1.013 194 K HN 0.522 nan 8.250 nan 0.000 0.473 195 K N 1.311 121.460 120.400 -0.418 0.000 2.375 195 K HA 0.412 3.541 4.320 -1.985 0.000 0.249 195 K C -1.382 174.873 176.600 -0.575 0.000 0.942 195 K CA -0.743 55.356 56.287 -0.314 0.000 0.806 195 K CB 1.396 33.819 32.500 -0.129 0.000 1.227 195 K HN 0.389 nan 8.250 nan 0.000 0.430 196 Y N 0.066 120.473 120.300 0.179 0.000 2.576 196 Y HA 0.153 3.512 4.550 -1.985 0.000 0.346 196 Y C 0.794 176.875 175.900 0.300 0.000 1.018 196 Y CA -0.867 57.361 58.100 0.213 0.000 1.050 196 Y CB 1.704 40.283 38.460 0.197 0.000 1.280 196 Y HN 0.589 nan 8.280 nan 0.000 0.474 197 E N 1.260 121.640 120.200 0.301 0.000 2.076 197 E HA 0.198 3.357 4.350 -1.985 0.000 0.190 197 E C 0.032 176.726 176.600 0.156 0.000 0.979 197 E CA 1.025 57.548 56.400 0.204 0.000 0.807 197 E CB 0.202 29.971 29.700 0.116 0.000 0.761 197 E HN 0.543 nan 8.360 nan 0.000 0.454 198 A N -0.238 122.570 122.820 -0.019 0.000 2.469 198 A HA 0.528 3.658 4.320 -1.985 0.000 0.299 198 A C -2.144 175.133 177.584 -0.513 0.000 1.098 198 A CA -1.607 50.294 52.037 -0.225 0.000 0.737 198 A CB 0.932 19.896 19.000 -0.061 0.000 1.312 198 A HN -0.164 nan 8.150 nan 0.000 0.414 199 P HA -0.160 nan 4.420 nan 0.000 0.215 199 P C 1.705 179.079 177.300 0.123 0.000 1.163 199 P CA 2.476 65.453 63.100 -0.204 0.000 0.894 199 P CB 0.136 31.816 31.700 -0.035 0.000 0.791 200 G N -0.391 108.479 108.800 0.117 0.000 2.485 200 G HA2 -0.265 2.504 3.960 -1.985 0.000 0.221 200 G HA3 -0.265 2.504 3.960 -1.985 0.000 0.221 200 G C 1.058 175.922 174.900 -0.060 0.000 1.115 200 G CA 1.040 46.174 45.100 0.058 0.000 0.751 200 G HN 0.208 nan 8.290 nan 0.000 0.567 201 D N 0.708 121.068 120.400 -0.065 0.000 2.219 201 D HA 0.051 3.500 4.640 -1.985 0.000 0.205 201 D C 2.545 178.699 176.300 -0.244 0.000 0.970 201 D CA 1.040 55.010 54.000 -0.051 0.000 0.851 201 D CB -0.189 40.662 40.800 0.084 0.000 0.943 201 D HN 0.365 nan 8.370 nan 0.000 0.488 202 A N -0.589 121.938 122.820 -0.489 0.000 2.218 202 A HA -0.012 3.117 4.320 -1.985 0.000 0.209 202 A C 1.794 179.087 177.584 -0.485 0.000 1.168 202 A CA -0.049 51.404 52.037 -0.974 0.000 0.804 202 A CB -0.553 17.892 19.000 -0.925 0.000 0.834 202 A HN 0.240 nan 8.150 nan 0.000 0.482 203 Y N 1.073 121.047 120.300 -0.544 0.000 2.030 203 Y HA -0.333 3.026 4.550 -1.984 0.000 0.274 203 Y C 2.314 177.905 175.900 -0.516 0.000 1.153 203 Y CA 2.629 60.240 58.100 -0.814 0.000 1.115 203 Y CB -0.303 37.547 38.460 -1.017 0.000 0.969 203 Y HN 0.485 nan 8.280 nan 0.000 0.488 204 E N -0.246 119.794 120.200 -0.267 0.000 2.070 204 E HA -0.281 2.878 4.350 -1.985 0.000 0.197 204 E C 1.698 178.147 176.600 -0.252 0.000 1.004 204 E CA 1.926 58.184 56.400 -0.237 0.000 0.805 204 E CB -0.239 29.432 29.700 -0.048 0.000 0.744 204 E HN 0.569 nan 8.360 nan 0.000 0.451 205 D N -0.550 119.744 120.400 -0.177 0.000 2.178 205 D HA -0.100 3.349 4.640 -1.985 0.000 0.202 205 D C 1.871 178.116 176.300 -0.092 0.000 0.974 205 D CA 1.449 55.405 54.000 -0.073 0.000 0.841 205 D CB -0.416 40.419 40.800 0.059 0.000 0.953 205 D HN 0.185 nan 8.370 nan 0.000 0.478 206 T N 0.061 114.500 114.554 -0.192 0.000 2.857 206 T HA -0.045 3.115 4.350 -1.985 0.000 0.266 206 T C 2.179 176.758 174.700 -0.202 0.000 1.048 206 T CA 0.393 62.423 62.100 -0.117 0.000 1.139 206 T CB -0.110 68.715 68.868 -0.073 0.000 0.874 206 T HN -0.023 nan 8.240 nan 0.000 0.455 207 V N 1.832 121.494 119.914 -0.420 0.000 2.427 207 V HA -0.147 2.782 4.120 -1.985 0.000 0.248 207 V C 2.490 178.451 176.094 -0.221 0.000 1.051 207 V CA 1.535 63.593 62.300 -0.402 0.000 1.048 207 V CB -0.507 30.962 31.823 -0.590 0.000 0.666 207 V HN 0.467 nan 8.190 nan 0.000 0.456 208 K N 0.148 120.451 120.400 -0.162 0.000 2.097 208 K HA -0.152 2.977 4.320 -1.985 0.000 0.206 208 K C 1.961 178.542 176.600 -0.033 0.000 1.049 208 K CA 1.671 57.910 56.287 -0.079 0.000 0.933 208 K CB -0.084 32.389 32.500 -0.046 0.000 0.717 208 K HN 0.373 nan 8.250 nan 0.000 0.442 209 V N 1.457 121.369 119.914 -0.002 0.000 2.379 209 V HA -0.213 2.716 4.120 -1.985 0.000 0.245 209 V C 2.372 178.493 176.094 0.045 0.000 1.044 209 V CA 1.654 64.007 62.300 0.088 0.000 1.036 209 V CB -0.403 31.538 31.823 0.197 0.000 0.664 209 V HN 0.352 nan 8.190 nan 0.000 0.453 210 M N -0.355 119.156 119.600 -0.148 0.000 2.108 210 M HA -0.211 3.078 4.480 -1.985 0.000 0.261 210 M C 2.366 178.532 176.300 -0.223 0.000 1.066 210 M CA 1.863 56.899 55.300 -0.439 0.000 1.107 210 M CB -0.516 31.816 32.600 -0.447 0.000 1.356 210 M HN 0.169 nan 8.290 nan 0.000 0.406 211 R N -0.144 120.282 120.500 -0.123 0.000 2.293 211 R HA -0.087 3.062 4.340 -1.985 0.000 0.219 211 R C 2.059 178.347 176.300 -0.019 0.000 1.091 211 R CA 1.616 57.676 56.100 -0.067 0.000 1.004 211 R CB -0.511 29.755 30.300 -0.055 0.000 0.865 211 R HN 0.530 nan 8.270 nan 0.000 0.469 212 T N -2.149 112.413 114.554 0.013 0.000 3.100 212 T HA 0.126 3.285 4.350 -1.985 0.000 0.253 212 T C 1.038 175.784 174.700 0.077 0.000 1.118 212 T CA -0.041 62.088 62.100 0.049 0.000 1.058 212 T CB -0.076 68.836 68.868 0.072 0.000 0.953 212 T HN 0.257 nan 8.240 nan 0.000 0.515 213 L N 0.357 121.630 121.223 0.083 0.000 4.179 213 L HA -0.150 2.999 4.340 -1.985 0.000 0.418 213 L C -0.474 176.525 176.870 0.214 0.000 1.168 213 L CA 0.655 55.574 54.840 0.131 0.000 0.972 213 L CB -2.870 39.236 42.059 0.077 0.000 2.005 213 L HN 0.385 nan 8.230 nan 0.000 0.935 214 T N 0.832 115.538 114.554 0.255 0.000 2.809 214 T HA 0.468 3.628 4.350 -1.985 0.000 0.296 214 T C -2.059 172.750 174.700 0.182 0.000 1.015 214 T CA -1.011 61.197 62.100 0.180 0.000 0.954 214 T CB 2.001 70.934 68.868 0.109 0.000 0.950 214 T HN 0.021 nan 8.240 nan 0.000 0.450 215 P HA 0.200 nan 4.420 nan 0.000 0.277 215 P C 0.865 178.067 177.300 -0.162 0.000 1.240 215 P CA -0.399 62.445 63.100 -0.427 0.000 0.798 215 P CB 1.069 32.432 31.700 -0.562 0.000 0.979 216 T N -1.735 112.757 114.554 -0.103 0.000 3.035 216 T HA 0.072 3.231 4.350 -1.985 0.000 0.259 216 T C 0.267 174.856 174.700 -0.185 0.000 1.078 216 T CA 0.782 62.881 62.100 -0.002 0.000 1.132 216 T CB -0.494 68.503 68.868 0.215 0.000 0.900 216 T HN 0.506 nan 8.240 nan 0.000 0.480 217 H N -0.776 118.224 119.070 -0.116 0.000 2.930 217 H HA 0.717 4.082 4.556 -1.986 0.000 0.371 217 H C -1.521 173.730 175.328 -0.128 0.000 1.169 217 H CA -0.813 55.181 56.048 -0.092 0.000 1.157 217 H CB 2.396 32.138 29.762 -0.034 0.000 1.789 217 H HN 0.021 nan 8.280 nan 0.000 0.547 218 V N 3.291 123.181 119.914 -0.040 0.000 2.462 218 V HA 0.448 3.377 4.120 -1.985 0.000 0.288 218 V C -0.624 175.347 176.094 -0.205 0.000 1.020 218 V CA -0.726 61.489 62.300 -0.142 0.000 0.857 218 V CB 1.262 32.982 31.823 -0.171 0.000 1.013 218 V HN 0.665 nan 8.190 nan 0.000 0.431 219 V N 1.098 120.906 119.914 -0.178 0.000 3.074 219 V HA 0.796 3.725 4.120 -1.985 0.000 0.314 219 V C -1.169 174.840 176.094 -0.141 0.000 1.117 219 V CA -0.858 61.307 62.300 -0.226 0.000 1.014 219 V CB 2.561 34.354 31.823 -0.050 0.000 1.057 219 V HN 0.387 nan 8.190 nan 0.000 0.438 220 F N 1.304 121.185 119.950 -0.116 0.000 2.443 220 F HA 0.604 3.936 4.527 -1.992 0.000 0.335 220 F C 0.977 176.680 175.800 -0.163 0.000 1.104 220 F CA -0.954 56.945 58.000 -0.168 0.000 1.013 220 F CB 0.657 39.563 39.000 -0.156 0.000 1.136 220 F HN 0.855 nan 8.300 nan 0.000 0.470 221 N N 1.623 120.316 118.700 -0.013 0.000 2.727 221 N HA -0.190 3.359 4.740 -1.985 0.000 0.249 221 N C 0.980 176.483 175.510 -0.011 0.000 1.048 221 N CA 1.212 54.222 53.050 -0.065 0.000 0.714 221 N CB -0.945 37.492 38.487 -0.084 0.000 0.959 221 N HN 1.137 nan 8.380 nan 0.000 0.544 222 G N -2.504 106.307 108.800 0.019 0.000 2.175 222 G HA2 0.088 2.857 3.960 -1.985 0.000 0.265 222 G HA3 0.088 2.857 3.960 -1.985 0.000 0.265 222 G C 0.205 175.159 174.900 0.091 0.000 0.979 222 G CA 1.007 46.168 45.100 0.101 0.000 0.663 222 G HN 1.599 nan 8.290 nan 0.000 0.533 223 A N -1.807 121.033 122.820 0.033 0.000 2.599 223 A HA 0.724 3.853 4.320 -1.985 0.000 0.294 223 A C -0.230 177.332 177.584 -0.035 0.000 1.055 223 A CA 0.058 52.089 52.037 -0.011 0.000 0.683 223 A CB 0.916 19.894 19.000 -0.036 0.000 1.278 223 A HN 1.428 nan 8.150 nan 0.000 0.412 224 V N 1.440 121.331 119.914 -0.039 0.000 2.673 224 V HA 0.417 3.346 4.120 -1.985 0.000 0.303 224 V C 1.758 177.809 176.094 -0.070 0.000 1.046 224 V CA 1.867 64.131 62.300 -0.061 0.000 1.126 224 V CB 0.637 32.444 31.823 -0.025 0.000 0.934 224 V HN 2.520 nan 8.190 nan 0.000 0.487 225 G N 3.620 112.359 108.800 -0.101 0.000 2.196 225 G HA2 -0.287 2.482 3.960 -1.985 0.000 0.268 225 G HA3 -0.287 2.482 3.960 -1.985 0.000 0.268 225 G C 1.073 175.915 174.900 -0.097 0.000 0.975 225 G CA 0.716 45.750 45.100 -0.110 0.000 0.648 225 G HN 1.424 nan 8.290 nan 0.000 0.538 226 A N -0.445 122.331 122.820 -0.072 0.000 1.948 226 A HA 0.217 3.347 4.320 -1.985 0.000 0.220 226 A C 1.878 179.416 177.584 -0.077 0.000 1.177 226 A CA 1.741 53.744 52.037 -0.056 0.000 0.636 226 A CB -0.174 18.805 19.000 -0.035 0.000 0.815 226 A HN 1.010 nan 8.150 nan 0.000 0.449 227 L N 0.593 121.756 121.223 -0.100 0.000 3.154 227 L HA 0.217 3.366 4.340 -1.985 0.000 0.266 227 L C 0.323 177.072 176.870 -0.201 0.000 1.300 227 L CA -0.051 54.698 54.840 -0.151 0.000 1.028 227 L CB 0.062 42.017 42.059 -0.173 0.000 1.412 227 L HN 0.439 nan 8.230 nan 0.000 0.564 228 T N -4.382 110.039 114.554 -0.221 0.000 2.926 228 T HA 0.796 3.955 4.350 -1.985 0.000 0.289 228 T C 0.821 175.438 174.700 -0.138 0.000 1.054 228 T CA 0.102 61.975 62.100 -0.378 0.000 1.015 228 T CB 2.533 71.070 68.868 -0.552 0.000 1.167 228 T HN 0.291 nan 8.240 nan 0.000 0.526 229 G N 1.515 110.309 108.800 -0.009 0.000 2.634 229 G HA2 -0.321 2.448 3.960 -1.985 0.000 0.318 229 G HA3 -0.321 2.448 3.960 -1.985 0.000 0.318 229 G C 0.445 175.380 174.900 0.058 0.000 1.207 229 G CA 0.769 45.912 45.100 0.072 0.000 0.987 229 G HN 0.805 nan 8.290 nan 0.000 0.547 230 D N 1.073 121.493 120.400 0.033 0.000 2.363 230 D HA 0.124 3.573 4.640 -1.985 0.000 0.220 230 D C 1.981 178.299 176.300 0.029 0.000 0.994 230 D CA 0.868 54.889 54.000 0.035 0.000 0.890 230 D CB 0.122 40.941 40.800 0.032 0.000 0.906 230 D HN 0.485 nan 8.370 nan 0.000 0.530 231 K N 0.138 120.540 120.400 0.004 0.000 2.440 231 K HA 0.347 3.476 4.320 -1.985 0.000 0.206 231 K C 0.156 176.716 176.600 -0.067 0.000 1.025 231 K CA -0.296 55.987 56.287 -0.005 0.000 1.135 231 K CB 1.245 33.737 32.500 -0.013 0.000 0.856 231 K HN -0.060 nan 8.250 nan 0.000 0.502 232 A N 1.095 123.881 122.820 -0.056 0.000 2.445 232 A HA 0.217 3.347 4.320 -1.985 0.000 0.242 232 A C 0.187 177.641 177.584 -0.216 0.000 1.075 232 A CA -0.080 51.887 52.037 -0.116 0.000 0.777 232 A CB 0.093 19.103 19.000 0.018 0.000 1.013 232 A HN 0.253 nan 8.150 nan 0.000 0.493 233 M N 1.410 120.703 119.600 -0.511 0.000 2.241 233 M HA 0.349 3.639 4.480 -1.985 0.000 0.335 233 M C 0.731 176.839 176.300 -0.322 0.000 1.122 233 M CA 0.244 55.096 55.300 -0.747 0.000 1.164 233 M CB 1.011 32.590 32.600 -1.701 0.000 1.459 233 M HN 0.873 nan 8.290 nan 0.000 0.461 234 T N -0.575 113.948 114.554 -0.051 0.000 2.924 234 T HA 0.949 4.108 4.350 -1.985 0.000 0.291 234 T C -0.812 173.998 174.700 0.184 0.000 1.045 234 T CA -0.821 61.341 62.100 0.104 0.000 1.015 234 T CB 2.082 71.026 68.868 0.126 0.000 1.103 234 T HN 0.889 nan 8.240 nan 0.000 0.496 235 A N 0.465 123.292 122.820 0.012 0.000 2.536 235 A HA 0.987 4.116 4.320 -1.985 0.000 0.293 235 A C -1.251 176.257 177.584 -0.127 0.000 1.119 235 A CA -0.680 51.313 52.037 -0.073 0.000 0.654 235 A CB 0.842 19.625 19.000 -0.361 0.000 1.291 235 A HN 1.869 nan 8.150 nan 0.000 0.439 236 A N -0.574 122.194 122.820 -0.087 0.000 2.515 236 A HA 0.710 3.839 4.320 -1.985 0.000 0.296 236 A C -0.573 177.012 177.584 0.001 0.000 1.094 236 A CA -0.480 51.537 52.037 -0.034 0.000 0.718 236 A CB 0.990 19.999 19.000 0.015 0.000 1.307 236 A HN 1.673 nan 8.150 nan 0.000 0.408 237 V N 1.336 121.272 119.914 0.036 0.000 2.694 237 V HA 0.383 3.313 4.120 -1.985 0.000 0.306 237 V C 1.628 177.753 176.094 0.051 0.000 1.054 237 V CA 2.306 64.650 62.300 0.073 0.000 1.161 237 V CB 0.474 32.337 31.823 0.067 0.000 0.916 237 V HN 2.210 nan 8.190 nan 0.000 0.490 238 G N 3.683 112.508 108.800 0.041 0.000 2.258 238 G HA2 -0.203 2.566 3.960 -1.985 0.000 0.233 238 G HA3 -0.203 2.566 3.960 -1.985 0.000 0.233 238 G C 0.129 175.040 174.900 0.019 0.000 1.006 238 G CA 0.149 45.258 45.100 0.016 0.000 0.620 238 G HN 0.656 nan 8.290 nan 0.000 0.511 239 E N 1.051 121.281 120.200 0.049 0.000 2.354 239 E HA 0.432 3.591 4.350 -1.985 0.000 0.269 239 E C -0.013 176.596 176.600 0.014 0.000 1.036 239 E CA -0.091 56.339 56.400 0.051 0.000 0.876 239 E CB 0.618 30.364 29.700 0.077 0.000 1.009 239 E HN 0.280 nan 8.360 nan 0.000 0.416 240 K N 2.053 122.429 120.400 -0.041 0.000 2.253 240 K HA 0.334 3.463 4.320 -1.985 0.000 0.277 240 K C -1.005 175.426 176.600 -0.283 0.000 1.053 240 K CA -0.453 55.699 56.287 -0.226 0.000 0.892 240 K CB 1.368 33.801 32.500 -0.112 0.000 1.102 240 K HN 0.164 nan 8.250 nan 0.000 0.469 241 V N 4.364 124.048 119.914 -0.384 0.000 2.555 241 V HA 0.333 3.262 4.120 -1.985 0.000 0.302 241 V C -0.800 175.092 176.094 -0.336 0.000 1.038 241 V CA -1.054 61.125 62.300 -0.202 0.000 0.887 241 V CB 1.640 33.518 31.823 0.093 0.000 0.991 241 V HN 0.551 nan 8.190 nan 0.000 0.434 242 L N 6.294 127.358 121.223 -0.266 0.000 2.287 242 L HA 0.638 3.787 4.340 -1.985 0.000 0.287 242 L C -0.605 176.229 176.870 -0.059 0.000 1.022 242 L CA 0.215 54.934 54.840 -0.201 0.000 0.814 242 L CB 1.035 42.813 42.059 -0.468 0.000 1.217 242 L HN 0.555 nan 8.230 nan 0.000 0.420 243 I N 6.165 126.775 120.570 0.068 0.000 2.354 243 I HA 0.323 3.302 4.170 -1.985 0.000 0.286 243 I C -0.586 175.643 176.117 0.188 0.000 1.007 243 I CA -0.740 60.634 61.300 0.124 0.000 1.167 243 I CB 1.546 39.609 38.000 0.104 0.000 1.320 243 I HN 0.248 nan 8.210 nan 0.000 0.458 244 V N 5.898 125.913 119.914 0.169 0.000 2.465 244 V HA 0.263 3.192 4.120 -1.985 0.000 0.279 244 V C -0.421 175.864 176.094 0.319 0.000 1.045 244 V CA -0.388 62.050 62.300 0.231 0.000 0.938 244 V CB 1.178 33.092 31.823 0.152 0.000 0.986 244 V HN 0.641 nan 8.190 nan 0.000 0.467 245 H N 2.698 121.911 119.070 0.239 0.000 2.667 245 H HA 0.680 4.052 4.556 -1.972 0.000 0.353 245 H C -0.338 175.093 175.328 0.172 0.000 1.072 245 H CA -0.185 55.980 56.048 0.195 0.000 1.214 245 H CB 1.632 31.539 29.762 0.240 0.000 1.600 245 H HN 0.799 nan 8.280 nan 0.000 0.527 246 S N 4.531 120.418 115.700 0.310 0.000 2.570 246 S HA 0.455 3.734 4.470 -1.985 0.000 0.286 246 S C -1.267 173.444 174.600 0.185 0.000 1.099 246 S CA -0.986 57.359 58.200 0.241 0.000 0.913 246 S CB 2.512 65.822 63.200 0.184 0.000 1.085 246 S HN 0.610 nan 8.310 nan 0.000 0.480 247 Q N 0.614 120.478 119.800 0.108 0.000 2.374 247 Q HA 0.486 3.635 4.340 -1.985 0.000 0.250 247 Q C 0.069 176.072 176.000 0.005 0.000 0.918 247 Q CA -0.337 55.495 55.803 0.048 0.000 0.778 247 Q CB 1.676 30.442 28.738 0.046 0.000 1.328 247 Q HN 0.994 nan 8.270 nan 0.000 0.445 248 A N 3.062 125.862 122.820 -0.033 0.000 2.206 248 A HA -0.040 3.089 4.320 -1.985 0.000 0.211 248 A C 1.155 178.694 177.584 -0.076 0.000 1.158 248 A CA 1.608 53.605 52.037 -0.068 0.000 0.761 248 A CB 0.112 19.036 19.000 -0.126 0.000 0.801 248 A HN 0.642 nan 8.150 nan 0.000 0.473 249 N N -2.070 116.607 118.700 -0.038 0.000 2.149 249 N HA 0.139 3.688 4.740 -1.985 0.000 0.229 249 N C 0.167 175.690 175.510 0.022 0.000 1.284 249 N CA -0.003 53.038 53.050 -0.014 0.000 0.864 249 N CB 0.569 39.056 38.487 -0.001 0.000 1.169 249 N HN 0.312 nan 8.380 nan 0.000 0.478 250 R N 0.176 120.685 120.500 0.015 0.000 2.771 250 R HA 0.305 3.454 4.340 -1.985 0.000 0.274 250 R C -1.435 174.847 176.300 -0.030 0.000 0.987 250 R CA -0.647 55.466 56.100 0.021 0.000 0.908 250 R CB 1.002 31.330 30.300 0.047 0.000 1.213 250 R HN 0.033 nan 8.270 nan 0.000 0.468 251 D N 0.880 121.257 120.400 -0.038 0.000 2.400 251 D HA 0.147 3.596 4.640 -1.985 0.000 0.238 251 D C -0.186 176.005 176.300 -0.183 0.000 1.157 251 D CA 0.710 54.600 54.000 -0.183 0.000 0.889 251 D CB 1.474 42.266 40.800 -0.013 0.000 1.199 251 D HN 0.401 nan 8.370 nan 0.000 0.436 252 T N -0.453 113.879 114.554 -0.370 0.000 2.843 252 T HA 0.585 3.744 4.350 -1.985 0.000 0.302 252 T C -1.584 172.934 174.700 -0.305 0.000 1.232 252 T CA -0.993 60.966 62.100 -0.235 0.000 1.009 252 T CB 1.000 69.770 68.868 -0.164 0.000 1.254 252 T HN 0.516 nan 8.240 nan 0.000 0.504 253 R N 2.034 122.420 120.500 -0.191 0.000 2.734 253 R HA 0.405 3.554 4.340 -1.985 0.000 0.268 253 R C -3.221 172.853 176.300 -0.378 0.000 1.785 253 R CA -1.806 54.198 56.100 -0.160 0.000 1.461 253 R CB 0.778 31.120 30.300 0.071 0.000 1.308 253 R HN 0.314 nan 8.270 nan 0.000 0.586 254 P HA 0.025 nan 4.420 nan 0.000 0.269 254 P C -1.032 175.524 177.300 -1.239 0.000 1.209 254 P CA 0.145 62.622 63.100 -1.039 0.000 0.776 254 P CB 0.446 31.467 31.700 -1.130 0.000 0.876 255 H N 1.363 119.863 119.070 -0.950 0.000 3.029 255 H HA 0.538 3.901 4.556 -1.989 0.000 0.358 255 H C -1.871 173.293 175.328 -0.274 0.000 1.129 255 H CA -0.857 54.848 56.048 -0.571 0.000 1.230 255 H CB 0.808 30.486 29.762 -0.140 0.000 1.827 255 H HN 0.177 nan 8.280 nan 0.000 0.530 256 L N 6.523 127.394 121.223 -0.587 0.000 2.264 256 L HA 0.440 3.589 4.340 -1.985 0.000 0.287 256 L C -0.967 175.743 176.870 -0.267 0.000 1.039 256 L CA -0.268 54.500 54.840 -0.120 0.000 0.829 256 L CB 0.123 42.164 42.059 -0.029 0.000 1.211 256 L HN 0.650 nan 8.230 nan 0.000 0.427 257 I N 6.545 127.194 120.570 0.133 0.000 2.581 257 I HA 0.255 3.235 4.170 -1.985 0.000 0.285 257 I C 1.390 177.628 176.117 0.202 0.000 1.129 257 I CA 0.872 62.321 61.300 0.249 0.000 1.397 257 I CB 0.068 38.254 38.000 0.310 0.000 1.399 257 I HN 0.931 nan 8.210 nan 0.000 0.537 258 G N 4.114 112.979 108.800 0.108 0.000 2.176 258 G HA2 -0.151 2.619 3.960 -1.985 0.000 0.232 258 G HA3 -0.151 2.619 3.960 -1.985 0.000 0.232 258 G C 0.259 175.262 174.900 0.173 0.000 0.986 258 G CA -0.218 44.921 45.100 0.065 0.000 0.643 258 G HN 0.981 nan 8.290 nan 0.000 0.522 259 G N -1.459 107.324 108.800 -0.028 0.000 3.243 259 G HA2 0.795 3.564 3.960 -1.985 0.000 0.248 259 G HA3 0.795 3.564 3.960 -1.985 0.000 0.248 259 G C -0.898 173.516 174.900 -0.811 0.000 1.267 259 G CA -0.166 44.743 45.100 -0.318 0.000 0.906 259 G HN 0.632 nan 8.290 nan 0.000 0.592 260 H N -2.628 115.966 119.070 -0.792 0.000 2.918 260 H HA 0.552 3.916 4.556 -1.987 0.000 0.303 260 H C -0.194 174.843 175.328 -0.486 0.000 1.380 260 H CA -0.181 55.633 56.048 -0.390 0.000 1.134 260 H CB 1.783 31.450 29.762 -0.157 0.000 1.842 260 H HN 0.807 nan 8.280 nan 0.000 0.533 261 G N 0.240 108.992 108.800 -0.081 0.000 2.655 261 G HA2 0.157 2.926 3.960 -1.985 0.000 0.334 261 G HA3 0.157 2.926 3.960 -1.985 0.000 0.334 261 G C -0.243 174.532 174.900 -0.208 0.000 1.099 261 G CA -0.380 44.486 45.100 -0.391 0.000 1.075 261 G HN 0.564 nan 8.290 nan 0.000 0.463 262 D N 1.155 121.544 120.400 -0.018 0.000 2.104 262 D HA -0.075 3.374 4.640 -1.985 0.000 0.194 262 D C -0.132 175.837 176.300 -0.551 0.000 0.994 262 D CA 1.628 55.529 54.000 -0.165 0.000 0.830 262 D CB 0.105 40.931 40.800 0.043 0.000 0.959 262 D HN 0.493 nan 8.370 nan 0.000 0.452 263 Y N -0.989 119.202 120.300 -0.181 0.000 2.373 263 Y HA 0.460 3.818 4.550 -1.986 0.000 0.336 263 Y C -0.505 175.066 175.900 -0.549 0.000 0.979 263 Y CA -0.863 56.975 58.100 -0.437 0.000 1.080 263 Y CB 2.353 40.461 38.460 -0.586 0.000 1.190 263 Y HN -0.416 nan 8.280 nan 0.000 0.446 264 V N 2.869 122.473 119.914 -0.517 0.000 2.525 264 V HA 0.240 3.169 4.120 -1.985 0.000 0.299 264 V C -1.097 174.772 176.094 -0.374 0.000 1.034 264 V CA -1.116 60.900 62.300 -0.473 0.000 0.863 264 V CB 1.651 33.106 31.823 -0.613 0.000 0.999 264 V HN 0.765 nan 8.190 nan 0.000 0.423 265 W N 4.083 125.385 121.300 0.003 0.000 2.226 265 W HA 0.373 3.838 4.660 -1.990 0.000 0.379 265 W C 1.042 177.573 176.519 0.019 0.000 0.923 265 W CA -0.335 57.042 57.345 0.054 0.000 1.524 265 W CB 0.980 30.526 29.460 0.144 0.000 1.552 265 W HN 0.823 nan 8.180 nan 0.000 0.337 266 A N 1.841 124.748 122.820 0.146 0.000 1.972 266 A HA -0.200 2.929 4.320 -1.985 0.000 0.219 266 A C 2.107 179.788 177.584 0.162 0.000 1.169 266 A CA 2.327 54.469 52.037 0.176 0.000 0.635 266 A CB -0.568 18.546 19.000 0.191 0.000 0.810 266 A HN 0.483 nan 8.150 nan 0.000 0.446 267 T N -4.467 110.168 114.554 0.135 0.000 3.088 267 T HA 0.354 3.513 4.350 -1.985 0.000 0.259 267 T C 1.470 176.161 174.700 -0.014 0.000 1.122 267 T CA 1.160 63.304 62.100 0.072 0.000 1.095 267 T CB -0.168 68.739 68.868 0.066 0.000 0.930 267 T HN 1.707 nan 8.240 nan 0.000 0.508 268 G N 1.520 110.332 108.800 0.020 0.000 2.162 268 G HA2 -0.214 2.555 3.960 -1.985 0.000 0.260 268 G HA3 -0.214 2.555 3.960 -1.985 0.000 0.260 268 G C -0.113 174.489 174.900 -0.497 0.000 0.976 268 G CA 0.140 45.142 45.100 -0.163 0.000 0.655 268 G HN 0.616 nan 8.290 nan 0.000 0.533 269 K N 0.021 120.240 120.400 -0.302 0.000 2.307 269 K HA 0.518 3.647 4.320 -1.985 0.000 0.263 269 K C 0.808 177.315 176.600 -0.155 0.000 0.973 269 K CA -1.153 54.903 56.287 -0.386 0.000 0.846 269 K CB 0.742 33.135 32.500 -0.179 0.000 1.100 269 K HN 0.148 nan 8.250 nan 0.000 0.438 270 F N 0.689 120.547 119.950 -0.153 0.000 2.408 270 F HA -0.146 3.191 4.527 -1.983 0.000 0.300 270 F C 1.423 177.253 175.800 0.051 0.000 1.090 270 F CA 0.331 58.218 58.000 -0.188 0.000 1.427 270 F CB 0.112 38.941 39.000 -0.285 0.000 1.070 270 F HN 0.431 nan 8.300 nan 0.000 0.549 271 N N -0.415 118.409 118.700 0.207 0.000 2.467 271 N HA -0.009 3.541 4.740 -1.985 0.000 0.184 271 N C 0.090 175.704 175.510 0.173 0.000 1.106 271 N CA 0.529 53.680 53.050 0.169 0.000 0.892 271 N CB -0.047 38.509 38.487 0.114 0.000 0.969 271 N HN -0.011 nan 8.380 nan 0.000 0.454 272 T N 2.901 117.584 114.554 0.214 0.000 2.744 272 T HA 0.322 3.481 4.350 -1.985 0.000 0.291 272 T C -2.494 172.367 174.700 0.269 0.000 0.957 272 T CA -1.330 60.886 62.100 0.193 0.000 1.002 272 T CB 1.894 70.858 68.868 0.160 0.000 0.919 272 T HN -0.053 nan 8.240 nan 0.000 0.468 273 P HA 0.123 nan 4.420 nan 0.000 0.265 273 P C -2.296 175.010 177.300 0.010 0.000 1.187 273 P CA -0.990 62.184 63.100 0.124 0.000 0.766 273 P CB -0.214 31.524 31.700 0.064 0.000 0.820 274 P HA 0.153 nan 4.420 nan 0.000 0.277 274 P C -0.649 176.488 177.300 -0.273 0.000 1.240 274 P CA -0.080 62.710 63.100 -0.517 0.000 0.798 274 P CB 0.836 31.794 31.700 -1.237 0.000 0.979 275 D N 0.081 120.335 120.400 -0.243 0.000 2.329 275 D HA 0.296 3.745 4.640 -1.985 0.000 0.246 275 D C 0.124 176.282 176.300 -0.237 0.000 1.111 275 D CA 0.012 53.913 54.000 -0.164 0.000 0.941 275 D CB 1.212 41.953 40.800 -0.098 0.000 1.169 275 D HN 0.202 nan 8.370 nan 0.000 0.441 276 V N -2.282 117.505 119.914 -0.213 0.000 3.001 276 V HA 0.451 3.380 4.120 -1.985 0.000 0.314 276 V C -0.326 175.628 176.094 -0.234 0.000 1.099 276 V CA -0.916 61.199 62.300 -0.309 0.000 0.989 276 V CB 2.039 33.643 31.823 -0.365 0.000 1.040 276 V HN 0.501 nan 8.190 nan 0.000 0.434 277 D N 0.153 120.390 120.400 -0.272 0.000 2.837 277 D HA -0.142 3.307 4.640 -1.985 0.000 0.230 277 D C 0.275 176.535 176.300 -0.068 0.000 1.152 277 D CA 1.125 55.009 54.000 -0.194 0.000 0.736 277 D CB -0.650 40.034 40.800 -0.193 0.000 1.084 277 D HN 0.819 nan 8.370 nan 0.000 0.429 278 Q N 0.129 119.911 119.800 -0.030 0.000 2.337 278 Q HA 0.065 3.214 4.340 -1.985 0.000 0.270 278 Q C 1.771 177.958 176.000 0.313 0.000 1.002 278 Q CA 0.437 56.317 55.803 0.129 0.000 0.888 278 Q CB 0.767 29.585 28.738 0.132 0.000 1.222 278 Q HN 0.606 nan 8.270 nan 0.000 0.400 279 E N 0.830 121.228 120.200 0.330 0.000 2.127 279 E HA 0.047 3.206 4.350 -1.985 0.000 0.191 279 E C -0.278 176.571 176.600 0.415 0.000 0.964 279 E CA 0.520 57.138 56.400 0.363 0.000 0.832 279 E CB 0.419 30.279 29.700 0.267 0.000 0.790 279 E HN 0.359 nan 8.360 nan 0.000 0.465 280 T N 1.082 115.839 114.554 0.337 0.000 2.971 280 T HA 0.408 3.567 4.350 -1.985 0.000 0.304 280 T C -1.583 173.290 174.700 0.288 0.000 1.038 280 T CA -0.864 61.330 62.100 0.157 0.000 1.007 280 T CB 0.930 69.783 68.868 -0.025 0.000 1.055 280 T HN 0.357 nan 8.240 nan 0.000 0.451 281 W N 2.201 123.549 121.300 0.080 0.000 2.671 281 W HA 0.869 4.331 4.660 -1.997 0.000 0.360 281 W C -1.358 175.248 176.519 0.146 0.000 1.128 281 W CA -1.489 55.913 57.345 0.095 0.000 1.184 281 W CB 0.696 30.199 29.460 0.072 0.000 1.415 281 W HN 0.512 nan 8.180 nan 0.000 0.604 282 F N 2.442 122.513 119.950 0.201 0.000 2.493 282 F HA 0.637 5.176 4.527 0.020 0.000 0.329 282 F C -0.908 174.954 175.800 0.104 0.000 1.126 282 F CA -1.684 56.360 58.000 0.073 0.000 0.937 282 F CB 0.920 39.952 39.000 0.055 0.000 1.146 282 F HN 0.254 nan 8.300 nan 0.000 0.442 283 I N 8.481 128.721 120.570 -0.549 0.000 2.411 283 I HA 0.328 3.307 4.170 -1.985 0.000 0.284 283 I C -2.325 173.390 176.117 -0.669 0.000 1.012 283 I CA -2.112 58.962 61.300 -0.377 0.000 1.119 283 I CB 1.848 39.743 38.000 -0.175 0.000 1.261 283 I HN 0.378 nan 8.210 nan 0.000 0.448 284 P HA 0.094 nan 4.420 nan 0.000 0.274 284 P C 0.178 177.409 177.300 -0.114 0.000 1.231 284 P CA -0.084 62.865 63.100 -0.252 0.000 0.790 284 P CB 0.797 32.531 31.700 0.056 0.000 0.951 285 G N 0.241 109.005 108.800 -0.059 0.000 2.305 285 G HA2 0.317 3.086 3.960 -1.985 0.000 0.243 285 G HA3 0.317 3.086 3.960 -1.985 0.000 0.243 285 G C 0.981 175.908 174.900 0.044 0.000 1.288 285 G CA 0.310 45.405 45.100 -0.008 0.000 0.901 285 G HN 0.887 nan 8.290 nan 0.000 0.516 286 G N -0.233 108.608 108.800 0.069 0.000 2.144 286 G HA2 0.287 3.056 3.960 -1.985 0.000 0.218 286 G HA3 0.287 3.056 3.960 -1.985 0.000 0.218 286 G C 0.294 175.335 174.900 0.235 0.000 0.988 286 G CA 0.568 45.779 45.100 0.186 0.000 0.659 286 G HN 2.049 nan 8.290 nan 0.000 0.522 287 A N -1.092 121.798 122.820 0.116 0.000 2.566 287 A HA 1.114 4.243 4.320 -1.985 0.000 0.292 287 A C -0.101 177.516 177.584 0.055 0.000 1.112 287 A CA 0.262 52.357 52.037 0.097 0.000 0.707 287 A CB 1.436 20.471 19.000 0.058 0.000 1.302 287 A HN 2.077 nan 8.150 nan 0.000 0.409 288 A N -0.438 122.396 122.820 0.024 0.000 2.380 288 A HA 0.936 4.065 4.320 -1.985 0.000 0.315 288 A C 0.096 177.698 177.584 0.029 0.000 1.101 288 A CA -0.067 51.994 52.037 0.041 0.000 0.771 288 A CB 1.568 20.564 19.000 -0.007 0.000 1.287 288 A HN 2.190 nan 8.150 nan 0.000 0.436 289 G N -1.045 107.831 108.800 0.127 0.000 2.733 289 G HA2 0.846 3.615 3.960 -1.985 0.000 0.288 289 G HA3 0.846 3.615 3.960 -1.985 0.000 0.288 289 G C -0.919 174.127 174.900 0.244 0.000 1.373 289 G CA -0.064 45.138 45.100 0.170 0.000 0.895 289 G HN 1.832 nan 8.290 nan 0.000 0.479 290 A N -1.148 121.852 122.820 0.300 0.000 2.520 290 A HA 0.943 4.072 4.320 -1.985 0.000 0.298 290 A C -0.531 177.250 177.584 0.328 0.000 1.051 290 A CA -0.007 52.238 52.037 0.346 0.000 0.690 290 A CB 1.653 20.877 19.000 0.374 0.000 1.281 290 A HN 2.204 nan 8.150 nan 0.000 0.402 291 A N 0.979 123.935 122.820 0.227 0.000 2.371 291 A HA 0.776 3.905 4.320 -1.985 0.000 0.311 291 A C -1.367 176.335 177.584 0.197 0.000 1.068 291 A CA -0.382 51.655 52.037 -0.000 0.000 0.744 291 A CB 0.829 19.621 19.000 -0.347 0.000 1.239 291 A HN 1.447 nan 8.150 nan 0.000 0.435 292 F N 2.454 122.448 119.950 0.074 0.000 2.458 292 F HA 0.711 4.045 4.527 -1.988 0.000 0.336 292 F C -1.118 174.768 175.800 0.143 0.000 1.114 292 F CA -0.499 57.598 58.000 0.162 0.000 0.987 292 F CB 1.336 40.500 39.000 0.273 0.000 1.130 292 F HN 0.611 nan 8.300 nan 0.000 0.458 293 Y N 3.101 123.275 120.300 -0.211 0.000 2.544 293 Y HA 0.480 3.842 4.550 -1.981 0.000 0.342 293 Y C -1.219 174.462 175.900 -0.365 0.000 1.062 293 Y CA -1.111 56.846 58.100 -0.239 0.000 1.023 293 Y CB 2.088 40.285 38.460 -0.437 0.000 1.308 293 Y HN 0.508 nan 8.280 nan 0.000 0.457 294 T N 6.629 120.620 114.554 -0.940 0.000 2.788 294 T HA 0.411 3.570 4.350 -1.985 0.000 0.296 294 T C -0.810 173.220 174.700 -1.117 0.000 1.009 294 T CA -0.288 61.383 62.100 -0.714 0.000 0.949 294 T CB -0.301 68.394 68.868 -0.288 0.000 0.946 294 T HN 0.357 nan 8.240 nan 0.000 0.453 295 F N 2.651 122.232 119.950 -0.616 0.000 2.529 295 F HA 0.152 3.488 4.527 -1.984 0.000 0.365 295 F C 1.827 177.484 175.800 -0.238 0.000 1.102 295 F CA 0.137 57.880 58.000 -0.429 0.000 1.271 295 F CB 0.851 39.702 39.000 -0.247 0.000 1.120 295 F HN 0.478 nan 8.300 nan 0.000 0.579 296 Q N 1.087 120.912 119.800 0.043 0.000 2.322 296 Q HA 0.160 3.309 4.340 -1.985 0.000 0.250 296 Q C -0.208 175.819 176.000 0.044 0.000 0.853 296 Q CA 0.369 56.184 55.803 0.019 0.000 0.951 296 Q CB 1.016 29.742 28.738 -0.020 0.000 1.114 296 Q HN 0.609 nan 8.270 nan 0.000 0.523 297 Q N 1.141 121.050 119.800 0.182 0.000 2.375 297 Q HA 0.465 3.615 4.340 -1.985 0.000 0.271 297 Q C -2.421 173.778 176.000 0.332 0.000 1.074 297 Q CA -1.804 54.067 55.803 0.113 0.000 0.808 297 Q CB 2.874 31.590 28.738 -0.038 0.000 1.327 297 Q HN 0.003 nan 8.270 nan 0.000 0.441 298 P HA 0.515 nan 4.420 nan 0.000 0.282 298 P C 0.034 177.547 177.300 0.354 0.000 1.287 298 P CA 0.242 63.522 63.100 0.299 0.000 0.792 298 P CB 1.074 32.919 31.700 0.242 0.000 1.163 299 G N -0.864 108.096 108.800 0.266 0.000 2.362 299 G HA2 -0.061 2.708 3.960 -1.985 0.000 0.517 299 G HA3 -0.061 2.708 3.960 -1.985 0.000 0.517 299 G C -1.446 173.575 174.900 0.202 0.000 1.256 299 G CA -0.389 44.822 45.100 0.186 0.000 1.027 299 G HN 0.717 nan 8.290 nan 0.000 0.491 300 I N 0.089 120.711 120.570 0.087 0.000 2.385 300 I HA 0.758 3.737 4.170 -1.985 0.000 0.294 300 I C -0.716 175.444 176.117 0.071 0.000 0.988 300 I CA -1.093 60.272 61.300 0.108 0.000 1.265 300 I CB 0.806 38.789 38.000 -0.027 0.000 1.388 300 I HN 0.535 nan 8.210 nan 0.000 0.480 301 Y N 5.305 125.696 120.300 0.151 0.000 2.562 301 Y HA 0.744 4.102 4.550 -1.986 0.000 0.343 301 Y C 0.156 176.206 175.900 0.250 0.000 1.025 301 Y CA -0.793 57.447 58.100 0.234 0.000 1.082 301 Y CB 1.971 40.647 38.460 0.360 0.000 1.264 301 Y HN 0.595 nan 8.280 nan 0.000 0.478 302 A N 1.343 124.425 122.820 0.437 0.000 2.355 302 A HA 0.670 3.799 4.320 -1.985 0.000 0.324 302 A C -2.267 175.616 177.584 0.499 0.000 1.117 302 A CA -0.642 51.655 52.037 0.434 0.000 0.785 302 A CB 0.765 19.981 19.000 0.360 0.000 1.254 302 A HN 0.681 nan 8.150 nan 0.000 0.453 303 Y N 2.344 122.849 120.300 0.343 0.000 2.338 303 Y HA 0.534 3.895 4.550 -1.981 0.000 0.328 303 Y C -0.471 175.599 175.900 0.284 0.000 0.965 303 Y CA -0.725 57.554 58.100 0.298 0.000 1.208 303 Y CB 1.577 40.237 38.460 0.333 0.000 1.132 303 Y HN 0.911 nan 8.280 nan 0.000 0.469 304 V N 3.018 122.828 119.914 -0.174 0.000 3.102 304 V HA 0.599 3.529 4.120 -1.985 0.000 0.312 304 V C -1.038 174.940 176.094 -0.193 0.000 1.135 304 V CA -1.155 61.072 62.300 -0.121 0.000 1.022 304 V CB 2.013 33.700 31.823 -0.228 0.000 1.056 304 V HN 0.808 nan 8.190 nan 0.000 0.436 305 N N 1.265 119.909 118.700 -0.093 0.000 2.430 305 N HA 0.155 3.704 4.740 -1.985 0.000 0.265 305 N C 0.379 175.819 175.510 -0.115 0.000 1.100 305 N CA 0.035 53.027 53.050 -0.097 0.000 0.961 305 N CB 0.454 38.903 38.487 -0.064 0.000 1.075 305 N HN 0.959 nan 8.380 nan 0.000 0.478 306 H N 3.074 122.050 119.070 -0.157 0.000 2.612 306 H HA 0.016 3.380 4.556 -1.986 0.000 0.285 306 H C -0.316 174.966 175.328 -0.077 0.000 1.066 306 H CA 0.166 56.140 56.048 -0.122 0.000 1.180 306 H CB -0.123 29.543 29.762 -0.160 0.000 1.312 306 H HN 0.531 nan 8.280 nan 0.000 0.606 307 N N 1.422 120.140 118.700 0.029 0.000 2.469 307 N HA -0.009 3.540 4.740 -1.985 0.000 0.239 307 N C 1.127 176.612 175.510 -0.041 0.000 1.053 307 N CA -0.221 52.848 53.050 0.032 0.000 0.937 307 N CB 0.414 38.909 38.487 0.013 0.000 1.163 307 N HN 0.319 nan 8.380 nan 0.000 0.509 308 L N 3.527 124.726 121.223 -0.039 0.000 2.261 308 L HA -0.158 2.992 4.340 -1.985 0.000 0.216 308 L C 1.945 178.840 176.870 0.041 0.000 1.114 308 L CA 0.930 55.758 54.840 -0.019 0.000 0.777 308 L CB -0.171 41.900 42.059 0.021 0.000 0.910 308 L HN 0.581 nan 8.230 nan 0.000 0.440 309 I N -0.309 120.267 120.570 0.010 0.000 2.252 309 I HA -0.242 2.738 4.170 -1.985 0.000 0.245 309 I C 2.410 178.500 176.117 -0.045 0.000 1.102 309 I CA 1.282 62.584 61.300 0.003 0.000 1.385 309 I CB -0.252 37.746 38.000 -0.004 0.000 1.064 309 I HN 0.258 nan 8.210 nan 0.000 0.414 310 E N 0.919 121.072 120.200 -0.079 0.000 2.150 310 E HA -0.176 2.983 4.350 -1.985 0.000 0.193 310 E C 2.317 178.782 176.600 -0.223 0.000 0.985 310 E CA 1.185 57.506 56.400 -0.131 0.000 0.814 310 E CB -0.108 29.523 29.700 -0.115 0.000 0.752 310 E HN 0.520 nan 8.360 nan 0.000 0.466 311 A N 0.541 123.194 122.820 -0.279 0.000 1.854 311 A HA -0.081 3.049 4.320 -1.985 0.000 0.214 311 A C 1.705 178.922 177.584 -0.610 0.000 1.192 311 A CA 1.006 52.730 52.037 -0.520 0.000 0.611 311 A CB -0.503 18.092 19.000 -0.675 0.000 0.832 311 A HN 0.186 nan 8.150 nan 0.000 0.442 312 F N -0.902 118.977 119.950 -0.117 0.000 2.746 312 F HA 0.163 3.499 4.527 -1.984 0.000 0.297 312 F C 2.265 178.016 175.800 -0.081 0.000 1.113 312 F CA 0.464 58.411 58.000 -0.088 0.000 1.367 312 F CB 0.497 39.453 39.000 -0.074 0.000 1.111 312 F HN 0.141 nan 8.300 nan 0.000 0.590 313 E N -0.593 119.622 120.200 0.024 0.000 2.306 313 E HA 0.129 3.288 4.350 -1.985 0.000 0.201 313 E C 1.838 178.392 176.600 -0.078 0.000 0.874 313 E CA 0.465 56.858 56.400 -0.011 0.000 0.972 313 E CB -0.011 29.682 29.700 -0.011 0.000 0.957 313 E HN 0.217 nan 8.360 nan 0.000 0.492 314 L N -0.501 120.651 121.223 -0.119 0.000 2.477 314 L HA 0.250 3.399 4.340 -1.985 0.000 0.220 314 L C 1.478 178.249 176.870 -0.165 0.000 1.106 314 L CA 1.330 56.074 54.840 -0.160 0.000 0.851 314 L CB 0.084 42.052 42.059 -0.152 0.000 0.994 314 L HN 0.334 nan 8.230 nan 0.000 0.462 315 G N -1.561 107.115 108.800 -0.208 0.000 2.205 315 G HA2 -0.144 2.625 3.960 -1.985 0.000 0.180 315 G HA3 -0.144 2.625 3.960 -1.985 0.000 0.180 315 G C 0.623 175.257 174.900 -0.444 0.000 1.004 315 G CA -0.094 44.861 45.100 -0.241 0.000 0.670 315 G HN 0.468 nan 8.290 nan 0.000 0.496 316 A N 0.322 122.796 122.820 -0.577 0.000 3.063 316 A HA 0.841 3.970 4.320 -1.985 0.000 0.263 316 A C 0.686 177.684 177.584 -0.977 0.000 1.736 316 A CA 1.193 52.587 52.037 -1.071 0.000 1.408 316 A CB -0.697 17.830 19.000 -0.788 0.000 1.108 316 A HN 2.033 nan 8.150 nan 0.000 0.621 317 A N 0.521 122.913 122.820 -0.714 0.000 2.427 317 A HA 0.839 3.969 4.320 -1.985 0.000 0.298 317 A C -0.290 177.312 177.584 0.029 0.000 1.036 317 A CA 0.177 52.058 52.037 -0.260 0.000 0.701 317 A CB 1.194 19.956 19.000 -0.397 0.000 1.250 317 A HN 1.807 nan 8.150 nan 0.000 0.412 318 A N 1.590 124.586 122.820 0.293 0.000 2.479 318 A HA 0.872 4.001 4.320 -1.985 0.000 0.296 318 A C -0.809 176.926 177.584 0.252 0.000 1.121 318 A CA -0.543 51.604 52.037 0.183 0.000 0.743 318 A CB 0.986 20.110 19.000 0.207 0.000 1.323 318 A HN 0.955 nan 8.150 nan 0.000 0.415 319 H N -0.922 118.134 119.070 -0.023 0.000 2.621 319 H HA 0.622 3.986 4.556 -1.986 0.000 0.360 319 H C -1.767 173.450 175.328 -0.184 0.000 1.163 319 H CA -0.428 55.630 56.048 0.017 0.000 1.194 319 H CB 1.905 31.688 29.762 0.034 0.000 1.649 319 H HN 0.493 nan 8.280 nan 0.000 0.532 320 F N 1.728 121.791 119.950 0.188 0.000 2.518 320 F HA 0.242 3.576 4.527 -1.988 0.000 0.323 320 F C -0.126 175.710 175.800 0.060 0.000 1.129 320 F CA -0.815 57.200 58.000 0.025 0.000 0.920 320 F CB 1.694 40.695 39.000 0.003 0.000 1.160 320 F HN 0.202 nan 8.300 nan 0.000 0.440 321 K N 4.391 124.886 120.400 0.160 0.000 2.339 321 K HA 0.630 3.759 4.320 -1.985 0.000 0.264 321 K C -1.731 174.900 176.600 0.052 0.000 0.986 321 K CA -0.331 56.028 56.287 0.121 0.000 0.866 321 K CB 1.366 33.916 32.500 0.083 0.000 1.103 321 K HN 0.473 nan 8.250 nan 0.000 0.441 322 V N 3.767 123.718 119.914 0.062 0.000 2.487 322 V HA 0.356 3.285 4.120 -1.985 0.000 0.298 322 V C 0.301 176.425 176.094 0.050 0.000 1.028 322 V CA -0.858 61.413 62.300 -0.048 0.000 0.860 322 V CB 1.674 33.361 31.823 -0.226 0.000 0.991 322 V HN 0.909 nan 8.190 nan 0.000 0.427 323 T N 1.241 115.811 114.554 0.027 0.000 2.927 323 T HA 0.941 4.100 4.350 -1.985 0.000 0.281 323 T C 0.227 174.968 174.700 0.068 0.000 0.998 323 T CA 0.141 62.276 62.100 0.059 0.000 1.019 323 T CB 1.839 70.736 68.868 0.048 0.000 1.061 323 T HN 1.742 nan 8.240 nan 0.000 0.518 324 G N 0.769 109.620 108.800 0.084 0.000 2.325 324 G HA2 0.279 3.048 3.960 -1.985 0.000 0.285 324 G HA3 0.279 3.048 3.960 -1.985 0.000 0.285 324 G C -1.813 173.155 174.900 0.113 0.000 1.303 324 G CA -1.017 44.135 45.100 0.086 0.000 0.970 324 G HN 0.872 nan 8.290 nan 0.000 0.490 325 E N -0.195 120.069 120.200 0.106 0.000 2.204 325 E HA 0.389 3.548 4.350 -1.985 0.000 0.276 325 E C -0.238 176.459 176.600 0.163 0.000 0.974 325 E CA -0.726 55.754 56.400 0.134 0.000 0.815 325 E CB 1.864 31.620 29.700 0.094 0.000 1.119 325 E HN 0.534 nan 8.360 nan 0.000 0.393 326 W N 3.669 124.999 121.300 0.050 0.000 2.216 326 W HA 0.118 3.587 4.660 -1.985 0.000 0.326 326 W C -0.487 176.062 176.519 0.051 0.000 1.319 326 W CA -0.109 57.269 57.345 0.054 0.000 1.213 326 W CB 0.821 30.306 29.460 0.042 0.000 1.171 326 W HN 0.439 nan 8.180 nan 0.000 0.557 327 N N 4.658 122.924 118.700 -0.723 0.000 2.546 327 N HA 0.012 3.562 4.740 -1.985 0.000 0.238 327 N C 0.244 175.479 175.510 -0.458 0.000 0.984 327 N CA -0.022 52.770 53.050 -0.430 0.000 0.935 327 N CB 0.484 38.770 38.487 -0.336 0.000 1.122 327 N HN 0.377 nan 8.380 nan 0.000 0.510 328 D N 1.455 121.824 120.400 -0.053 0.000 2.371 328 D HA -0.124 3.325 4.640 -1.985 0.000 0.221 328 D C 0.747 177.085 176.300 0.064 0.000 0.986 328 D CA 0.595 54.686 54.000 0.150 0.000 0.899 328 D CB 0.472 41.415 40.800 0.238 0.000 0.902 328 D HN 0.624 nan 8.370 nan 0.000 0.530 329 D N 0.117 120.510 120.400 -0.012 0.000 2.137 329 D HA -0.033 3.416 4.640 -1.985 0.000 0.202 329 D C 2.242 178.532 176.300 -0.015 0.000 0.970 329 D CA 0.490 54.488 54.000 -0.004 0.000 0.837 329 D CB 0.048 40.838 40.800 -0.017 0.000 0.981 329 D HN 0.126 nan 8.370 nan 0.000 0.475 330 L N -0.905 120.275 121.223 -0.071 0.000 2.156 330 L HA 0.092 3.241 4.340 -1.985 0.000 0.208 330 L C 1.130 177.992 176.870 -0.013 0.000 1.095 330 L CA 0.478 55.281 54.840 -0.061 0.000 0.770 330 L CB -0.080 41.905 42.059 -0.124 0.000 0.914 330 L HN 0.182 nan 8.230 nan 0.000 0.439 331 M N -1.297 118.305 119.600 0.004 0.000 2.373 331 M HA 0.304 3.593 4.480 -1.985 0.000 0.290 331 M C -1.490 175.025 176.300 0.359 0.000 1.143 331 M CA -0.149 55.251 55.300 0.166 0.000 0.949 331 M CB 2.417 35.151 32.600 0.224 0.000 1.756 331 M HN -0.226 nan 8.290 nan 0.000 0.494 332 T N 1.370 116.098 114.554 0.289 0.000 2.942 332 T HA 0.404 3.563 4.350 -1.985 0.000 0.327 332 T C -1.654 173.135 174.700 0.148 0.000 1.360 332 T CA -0.377 61.890 62.100 0.278 0.000 1.055 332 T CB 1.904 70.900 68.868 0.214 0.000 1.261 332 T HN 0.668 nan 8.240 nan 0.000 0.485 333 S N 3.003 118.752 115.700 0.082 0.000 2.411 333 S HA 0.344 3.624 4.470 -1.985 0.000 0.304 333 S C 1.370 175.986 174.600 0.027 0.000 1.098 333 S CA -0.662 57.555 58.200 0.029 0.000 1.068 333 S CB -0.051 63.132 63.200 -0.028 0.000 1.032 333 S HN 0.542 nan 8.310 nan 0.000 0.511 334 V N 5.157 125.091 119.914 0.034 0.000 2.453 334 V HA 0.103 3.033 4.120 -1.985 0.000 0.247 334 V C 0.620 176.722 176.094 0.014 0.000 1.048 334 V CA 0.946 63.262 62.300 0.028 0.000 1.049 334 V CB -0.454 31.387 31.823 0.031 0.000 0.672 334 V HN 0.722 nan 8.190 nan 0.000 0.457 335 L N 0.354 121.583 121.223 0.009 0.000 2.446 335 L HA 0.789 3.938 4.340 -1.985 0.000 0.268 335 L C -0.062 176.805 176.870 -0.006 0.000 0.975 335 L CA -0.549 54.292 54.840 0.001 0.000 0.848 335 L CB 0.986 43.047 42.059 0.003 0.000 1.225 335 L HN 0.041 nan 8.230 nan 0.000 0.410 336 A N 5.628 128.440 122.820 -0.014 0.000 2.425 336 A HA 0.591 3.720 4.320 -1.985 0.000 0.242 336 A C -2.231 175.342 177.584 -0.019 0.000 1.077 336 A CA -0.900 51.123 52.037 -0.023 0.000 0.781 336 A CB -0.753 18.228 19.000 -0.032 0.000 1.020 336 A HN 0.678 nan 8.150 nan 0.000 0.494 337 P HA 0.086 nan 4.420 nan 0.000 0.259 337 P C -0.394 176.896 177.300 -0.016 0.000 1.163 337 P CA 0.953 64.042 63.100 -0.018 0.000 0.760 337 P CB 0.325 32.012 31.700 -0.022 0.000 0.762 338 S N 1.281 116.973 115.700 -0.013 0.000 2.565 338 S HA 0.700 3.979 4.470 -1.985 0.000 0.269 338 S C 0.138 174.733 174.600 -0.009 0.000 1.153 338 S CA -0.734 57.459 58.200 -0.011 0.000 0.835 338 S CB 1.145 64.339 63.200 -0.010 0.000 1.122 338 S HN 0.499 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 2.769 3.960 -1.985 0.000 0.244 339 G HA3 0.000 2.769 3.960 -1.985 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925