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 2ppe_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.603 177.584 0.031 0.000 1.274 4 A CA 0.000 52.074 52.037 0.061 0.000 0.836 4 A CB 0.000 19.061 19.000 0.101 0.000 0.831 5 T N -0.257 114.300 114.554 0.004 0.000 2.874 5 T HA 0.610 4.960 4.350 -0.000 0.000 0.281 5 T C 1.539 176.215 174.700 -0.040 0.000 0.994 5 T CA 0.255 62.348 62.100 -0.011 0.000 1.015 5 T CB 1.352 70.213 68.868 -0.012 0.000 1.028 5 T HN 2.038 nan 8.240 nan 0.000 0.523 6 A N 1.116 123.911 122.820 -0.041 0.000 1.917 6 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 6 A C 2.611 180.152 177.584 -0.072 0.000 1.182 6 A CA 2.123 54.122 52.037 -0.064 0.000 0.633 6 A CB -1.580 17.392 19.000 -0.045 0.000 0.819 6 A HN 1.231 nan 8.150 nan 0.000 0.448 7 A N -0.429 122.361 122.820 -0.051 0.000 1.873 7 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 7 A C 1.922 179.473 177.584 -0.055 0.000 1.186 7 A CA 1.666 53.675 52.037 -0.048 0.000 0.616 7 A CB -0.540 18.441 19.000 -0.032 0.000 0.823 7 A HN 0.630 nan 8.150 nan 0.000 0.442 8 E N -0.323 119.847 120.200 -0.050 0.000 2.110 8 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 8 E C 1.817 178.366 176.600 -0.085 0.000 0.988 8 E CA 1.215 57.586 56.400 -0.048 0.000 0.804 8 E CB -0.269 29.417 29.700 -0.024 0.000 0.745 8 E HN 0.714 nan 8.360 nan 0.000 0.458 9 I N 0.842 121.327 120.570 -0.141 0.000 2.315 9 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 9 I C 2.449 178.442 176.117 -0.207 0.000 1.117 9 I CA 0.719 61.858 61.300 -0.269 0.000 1.404 9 I CB -0.241 37.495 38.000 -0.441 0.000 1.071 9 I HN 0.076 nan 8.210 nan 0.000 0.419 10 A N 0.765 123.499 122.820 -0.143 0.000 2.019 10 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 10 A C 2.441 179.974 177.584 -0.084 0.000 1.164 10 A CA 1.654 53.627 52.037 -0.107 0.000 0.644 10 A CB -0.556 18.396 19.000 -0.080 0.000 0.805 10 A HN 0.426 nan 8.150 nan 0.000 0.449 11 A N -0.735 122.040 122.820 -0.075 0.000 2.123 11 A HA 0.371 4.691 4.320 -0.000 0.000 0.214 11 A C 0.977 178.529 177.584 -0.053 0.000 1.152 11 A CA -0.097 51.907 52.037 -0.055 0.000 0.728 11 A CB -0.345 18.630 19.000 -0.042 0.000 0.814 11 A HN 0.437 nan 8.150 nan 0.000 0.464 12 L N 0.984 122.166 121.223 -0.068 0.000 2.461 12 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 12 L C -2.134 174.706 176.870 -0.050 0.000 1.197 12 L CA -1.760 53.049 54.840 -0.052 0.000 0.836 12 L CB 0.186 42.211 42.059 -0.057 0.000 1.105 12 L HN 0.086 nan 8.230 nan 0.000 0.477 13 P HA 0.199 nan 4.420 nan 0.000 0.269 13 P C -0.984 176.286 177.300 -0.049 0.000 1.209 13 P CA -0.317 62.760 63.100 -0.039 0.000 0.776 13 P CB 0.601 32.283 31.700 -0.030 0.000 0.876 14 R N 1.264 121.729 120.500 -0.058 0.000 2.540 14 R HA 0.506 4.846 4.340 -0.000 0.000 0.287 14 R C -0.222 176.029 176.300 -0.082 0.000 0.980 14 R CA -0.413 55.642 56.100 -0.075 0.000 0.966 14 R CB 1.134 31.386 30.300 -0.080 0.000 1.106 14 R HN 0.428 nan 8.270 nan 0.000 0.480 15 Q N 2.022 121.754 119.800 -0.113 0.000 2.303 15 Q HA 0.262 4.602 4.340 -0.000 0.000 0.267 15 Q C -1.371 174.501 176.000 -0.215 0.000 1.011 15 Q CA -0.944 54.780 55.803 -0.133 0.000 0.740 15 Q CB 1.264 29.937 28.738 -0.108 0.000 1.250 15 Q HN 0.219 nan 8.270 nan 0.000 0.458 16 K N 2.781 123.070 120.400 -0.185 0.000 2.312 16 K HA 0.335 4.655 4.320 -0.000 0.000 0.287 16 K C -1.485 174.964 176.600 -0.252 0.000 1.062 16 K CA -0.169 55.984 56.287 -0.223 0.000 0.934 16 K CB 0.923 33.340 32.500 -0.138 0.000 1.027 16 K HN 0.343 nan 8.250 nan 0.000 0.478 17 V N 4.239 123.910 119.914 -0.404 0.000 2.483 17 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 17 V C -0.408 175.569 176.094 -0.194 0.000 1.035 17 V CA -0.867 61.206 62.300 -0.379 0.000 0.896 17 V CB 1.520 32.914 31.823 -0.716 0.000 0.986 17 V HN 0.741 nan 8.190 nan 0.000 0.447 18 E N 3.669 123.815 120.200 -0.090 0.000 2.130 18 E HA 0.453 4.803 4.350 -0.000 0.000 0.284 18 E C -0.508 176.136 176.600 0.073 0.000 1.018 18 E CA -0.085 56.320 56.400 0.008 0.000 0.817 18 E CB 0.989 30.703 29.700 0.023 0.000 1.078 18 E HN 0.483 nan 8.360 nan 0.000 0.396 19 L N 2.871 124.176 121.223 0.136 0.000 2.452 19 L HA 0.314 4.653 4.340 -0.000 0.000 0.267 19 L C 0.131 177.121 176.870 0.199 0.000 1.188 19 L CA -0.496 54.470 54.840 0.211 0.000 0.821 19 L CB 0.419 42.603 42.059 0.209 0.000 1.102 19 L HN 0.340 nan 8.230 nan 0.000 0.470 20 V N -2.064 117.998 119.914 0.246 0.000 2.960 20 V HA 0.521 4.641 4.120 -0.000 0.000 0.315 20 V C -0.729 175.510 176.094 0.241 0.000 1.087 20 V CA -1.119 61.311 62.300 0.218 0.000 0.982 20 V CB 1.969 33.924 31.823 0.221 0.000 1.039 20 V HN 0.528 nan 8.190 nan 0.000 0.437 21 D N 2.814 123.356 120.400 0.235 0.000 2.389 21 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 21 D C -2.507 173.961 176.300 0.280 0.000 1.128 21 D CA -1.128 53.012 54.000 0.233 0.000 0.884 21 D CB 1.089 42.009 40.800 0.199 0.000 1.194 21 D HN 0.503 nan 8.370 nan 0.000 0.441 22 P HA 0.044 nan 4.420 nan 0.000 0.268 22 P C -1.855 175.420 177.300 -0.040 0.000 1.208 22 P CA -0.814 62.339 63.100 0.088 0.000 0.777 22 P CB 0.188 31.884 31.700 -0.006 0.000 0.875 23 P HA 0.057 nan 4.420 nan 0.000 0.253 23 P C -0.270 176.945 177.300 -0.142 0.000 1.260 23 P CA 0.277 63.210 63.100 -0.277 0.000 0.800 23 P CB 0.083 31.512 31.700 -0.452 0.000 1.162 24 F N -0.003 120.054 119.950 0.178 0.000 2.403 24 F HA 0.264 4.791 4.527 0.000 0.000 0.320 24 F C 1.106 176.988 175.800 0.137 0.000 1.176 24 F CA -0.513 57.578 58.000 0.151 0.000 1.206 24 F CB 0.433 39.506 39.000 0.121 0.000 1.235 24 F HN -0.360 nan 8.300 nan 0.000 0.565 25 V N 0.511 120.599 119.914 0.291 0.000 2.709 25 V HA 0.194 4.314 4.120 -0.000 0.000 0.308 25 V C -0.108 176.100 176.094 0.189 0.000 1.062 25 V CA -1.089 61.309 62.300 0.163 0.000 0.901 25 V CB 1.528 33.389 31.823 0.063 0.000 1.003 25 V HN 0.811 nan 8.190 nan 0.000 0.425 26 H N 2.910 122.120 119.070 0.234 0.000 2.836 26 H HA 0.452 5.008 4.556 -0.000 0.000 0.368 26 H C 0.257 175.766 175.328 0.301 0.000 1.164 26 H CA 0.016 56.202 56.048 0.230 0.000 1.425 26 H CB 0.917 30.814 29.762 0.224 0.000 1.414 26 H HN 0.796 nan 8.280 nan 0.000 0.614 27 A N 3.501 126.549 122.820 0.381 0.000 2.540 27 A HA 0.153 4.473 4.320 -0.000 0.000 0.239 27 A C 0.140 177.954 177.584 0.384 0.000 1.061 27 A CA 0.436 52.621 52.037 0.247 0.000 0.758 27 A CB -0.374 18.715 19.000 0.149 0.000 0.991 27 A HN 1.035 nan 8.150 nan 0.000 0.502 28 H N -0.333 118.822 119.070 0.140 0.000 2.981 28 H HA 0.663 5.219 4.556 -0.000 0.000 0.327 28 H C -0.964 174.431 175.328 0.113 0.000 1.342 28 H CA -0.266 55.874 56.048 0.154 0.000 1.123 28 H CB 0.748 30.573 29.762 0.105 0.000 1.851 28 H HN 0.797 nan 8.280 nan 0.000 0.531 29 S N 0.188 116.017 115.700 0.216 0.000 2.509 29 S HA 0.215 4.685 4.470 -0.000 0.000 0.297 29 S C 0.654 175.416 174.600 0.269 0.000 1.118 29 S CA -0.696 57.567 58.200 0.107 0.000 1.074 29 S CB 2.796 66.039 63.200 0.072 0.000 1.038 29 S HN 0.726 nan 8.310 nan 0.000 0.498 30 Q N 0.945 120.798 119.800 0.087 0.000 2.020 30 Q HA 0.069 4.409 4.340 -0.000 0.000 0.198 30 Q C 0.080 176.201 176.000 0.201 0.000 0.974 30 Q CA 1.015 56.877 55.803 0.097 0.000 0.829 30 Q CB -0.105 28.508 28.738 -0.208 0.000 0.894 30 Q HN 0.658 nan 8.270 nan 0.000 0.433 31 V N 1.739 121.677 119.914 0.039 0.000 2.461 31 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 31 V C 0.003 175.997 176.094 -0.167 0.000 1.047 31 V CA -0.660 61.622 62.300 -0.030 0.000 0.955 31 V CB 0.905 32.694 31.823 -0.056 0.000 0.988 31 V HN 0.265 nan 8.190 nan 0.000 0.471 32 A N 5.052 127.616 122.820 -0.426 0.000 2.540 32 A HA 0.194 4.514 4.320 -0.000 0.000 0.239 32 A C 0.498 177.915 177.584 -0.278 0.000 1.061 32 A CA -0.159 51.469 52.037 -0.681 0.000 0.758 32 A CB -0.009 18.607 19.000 -0.639 0.000 0.991 32 A HN 0.809 nan 8.150 nan 0.000 0.502 33 E N 2.033 122.111 120.200 -0.203 0.000 1.996 33 E HA 0.422 4.772 4.350 -0.000 0.000 0.280 33 E C 0.970 177.518 176.600 -0.085 0.000 1.092 33 E CA 0.888 57.227 56.400 -0.102 0.000 0.862 33 E CB 0.382 30.048 29.700 -0.057 0.000 1.066 33 E HN 1.281 nan 8.360 nan 0.000 0.396 34 G N 3.051 111.808 108.800 -0.073 0.000 2.598 34 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 34 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 34 G C 0.382 175.252 174.900 -0.051 0.000 1.302 34 G CA -0.581 44.488 45.100 -0.051 0.000 0.903 34 G HN 0.695 nan 8.290 nan 0.000 0.575 35 G N -0.063 108.719 108.800 -0.030 0.000 2.563 35 G HA2 0.659 4.619 3.960 -0.000 0.000 0.283 35 G HA3 0.659 4.619 3.960 -0.000 0.000 0.283 35 G C -2.176 172.721 174.900 -0.005 0.000 1.309 35 G CA -0.201 44.889 45.100 -0.016 0.000 1.022 35 G HN 0.699 nan 8.290 nan 0.000 0.501 36 P HA 0.133 nan 4.420 nan 0.000 0.265 36 P C -0.424 176.914 177.300 0.063 0.000 1.187 36 P CA 0.542 63.673 63.100 0.051 0.000 0.766 36 P CB 0.479 32.234 31.700 0.091 0.000 0.820 37 K N 0.834 121.279 120.400 0.074 0.000 2.400 37 K HA 0.548 4.868 4.320 -0.000 0.000 0.246 37 K C -1.121 175.530 176.600 0.085 0.000 0.995 37 K CA -1.161 55.156 56.287 0.050 0.000 0.840 37 K CB 1.830 34.338 32.500 0.013 0.000 1.293 37 K HN 0.007 nan 8.250 nan 0.000 0.445 38 V N 2.319 122.244 119.914 0.017 0.000 2.348 38 V HA 0.153 4.273 4.120 -0.000 0.000 0.270 38 V C -0.348 175.700 176.094 -0.075 0.000 1.037 38 V CA -0.733 61.560 62.300 -0.011 0.000 0.872 38 V CB 1.129 32.903 31.823 -0.081 0.000 1.002 38 V HN 0.408 nan 8.190 nan 0.000 0.464 39 V N 5.409 125.264 119.914 -0.097 0.000 2.370 39 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 39 V C 0.148 176.028 176.094 -0.357 0.000 1.029 39 V CA -0.622 61.541 62.300 -0.228 0.000 0.870 39 V CB 1.349 33.075 31.823 -0.162 0.000 0.984 39 V HN 0.884 nan 8.190 nan 0.000 0.451 40 E N 4.505 124.420 120.200 -0.475 0.000 2.175 40 E HA 0.630 4.980 4.350 -0.000 0.000 0.278 40 E C -1.419 174.826 176.600 -0.592 0.000 0.969 40 E CA -0.268 55.910 56.400 -0.370 0.000 0.796 40 E CB 1.741 31.313 29.700 -0.215 0.000 1.104 40 E HN 0.541 nan 8.360 nan 0.000 0.395 41 F N 0.476 120.385 119.950 -0.068 0.000 2.577 41 F HA 0.450 4.977 4.527 -0.000 0.000 0.318 41 F C 0.167 175.952 175.800 -0.024 0.000 1.065 41 F CA -0.767 57.200 58.000 -0.055 0.000 0.929 41 F CB 2.407 41.375 39.000 -0.054 0.000 1.237 41 F HN 0.155 nan 8.300 nan 0.000 0.468 42 T N 3.505 118.169 114.554 0.184 0.000 2.848 42 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 42 T C -0.640 174.135 174.700 0.125 0.000 0.995 42 T CA -0.654 61.520 62.100 0.122 0.000 0.970 42 T CB 1.227 70.140 68.868 0.074 0.000 0.976 42 T HN 0.408 nan 8.240 nan 0.000 0.441 43 M N 2.769 122.438 119.600 0.116 0.000 2.386 43 M HA 0.491 4.971 4.480 -0.000 0.000 0.293 43 M C -1.110 175.267 176.300 0.129 0.000 1.120 43 M CA -1.013 54.364 55.300 0.127 0.000 0.909 43 M CB 2.562 35.245 32.600 0.137 0.000 1.661 43 M HN 0.246 nan 8.290 nan 0.000 0.452 44 V N 4.103 124.083 119.914 0.110 0.000 2.427 44 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 44 V C -0.045 176.085 176.094 0.060 0.000 1.034 44 V CA -0.613 61.734 62.300 0.078 0.000 0.893 44 V CB 1.567 33.424 31.823 0.057 0.000 0.982 44 V HN 0.686 nan 8.190 nan 0.000 0.452 45 I N 4.609 125.181 120.570 0.004 0.000 2.395 45 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 45 I C 0.187 176.229 176.117 -0.125 0.000 1.023 45 I CA 0.002 61.222 61.300 -0.134 0.000 1.350 45 I CB 0.667 38.481 38.000 -0.309 0.000 1.409 45 I HN 0.514 nan 8.210 nan 0.000 0.507 46 E N 6.281 126.401 120.200 -0.133 0.000 2.185 46 E HA 0.294 4.644 4.350 -0.000 0.000 0.261 46 E C -0.939 175.593 176.600 -0.113 0.000 0.879 46 E CA -0.592 55.756 56.400 -0.086 0.000 0.756 46 E CB 1.634 31.314 29.700 -0.034 0.000 1.152 46 E HN 0.485 nan 8.360 nan 0.000 0.416 47 E N 2.998 123.154 120.200 -0.073 0.000 2.180 47 E HA 0.146 4.496 4.350 -0.000 0.000 0.283 47 E C -0.146 176.457 176.600 0.005 0.000 1.061 47 E CA -0.012 56.370 56.400 -0.030 0.000 0.861 47 E CB 0.581 30.300 29.700 0.033 0.000 1.056 47 E HN 0.284 nan 8.360 nan 0.000 0.407 48 K N 1.978 122.375 120.400 -0.005 0.000 2.523 48 K HA 0.392 4.711 4.320 -0.000 0.000 0.257 48 K C -0.922 175.645 176.600 -0.056 0.000 0.932 48 K CA -1.059 55.221 56.287 -0.013 0.000 0.812 48 K CB 1.711 34.194 32.500 -0.027 0.000 1.326 48 K HN 0.037 nan 8.250 nan 0.000 0.433 49 K N 2.999 123.339 120.400 -0.101 0.000 2.379 49 K HA 0.245 4.565 4.320 -0.000 0.000 0.284 49 K C 0.109 176.609 176.600 -0.166 0.000 1.044 49 K CA -0.221 55.931 56.287 -0.225 0.000 0.974 49 K CB 0.256 32.603 32.500 -0.255 0.000 0.962 49 K HN 0.626 nan 8.250 nan 0.000 0.474 50 I N -1.050 119.400 120.570 -0.200 0.000 2.785 50 I HA 0.461 4.631 4.170 -0.000 0.000 0.302 50 I C -0.651 175.338 176.117 -0.213 0.000 1.069 50 I CA -1.310 59.889 61.300 -0.169 0.000 1.045 50 I CB 1.893 39.809 38.000 -0.140 0.000 1.236 50 I HN 0.076 nan 8.210 nan 0.000 0.429 51 V N 5.249 125.062 119.914 -0.168 0.000 2.427 51 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 51 V C 0.861 176.839 176.094 -0.193 0.000 1.034 51 V CA -0.334 61.860 62.300 -0.177 0.000 0.893 51 V CB 1.462 33.216 31.823 -0.114 0.000 0.982 51 V HN 0.825 nan 8.190 nan 0.000 0.452 52 I N 0.371 120.779 120.570 -0.270 0.000 4.082 52 I HA 0.477 4.647 4.170 -0.000 0.000 0.337 52 I C 0.034 176.058 176.117 -0.155 0.000 1.352 52 I CA -0.114 61.021 61.300 -0.276 0.000 1.097 52 I CB 0.572 38.234 38.000 -0.565 0.000 1.048 52 I HN 0.671 nan 8.210 nan 0.000 0.393 53 D N -1.362 118.972 120.400 -0.110 0.000 2.643 53 D HA 0.187 4.827 4.640 -0.000 0.000 0.283 53 D C -0.240 176.050 176.300 -0.017 0.000 1.242 53 D CA -0.547 53.442 54.000 -0.019 0.000 0.863 53 D CB 0.548 41.391 40.800 0.071 0.000 1.382 53 D HN -0.219 nan 8.370 nan 0.000 0.444 54 D N -0.519 119.883 120.400 0.004 0.000 2.264 54 D HA 0.073 4.713 4.640 -0.000 0.000 0.208 54 D C 1.778 178.085 176.300 0.011 0.000 0.966 54 D CA 1.471 55.473 54.000 0.003 0.000 0.864 54 D CB -0.248 40.557 40.800 0.008 0.000 0.933 54 D HN 0.505 nan 8.370 nan 0.000 0.499 55 A N -0.287 122.551 122.820 0.029 0.000 2.119 55 A HA 0.340 4.660 4.320 -0.000 0.000 0.217 55 A C 1.852 179.449 177.584 0.022 0.000 1.153 55 A CA 1.288 53.349 52.037 0.040 0.000 0.692 55 A CB -0.198 18.855 19.000 0.087 0.000 0.799 55 A HN 0.268 nan 8.150 nan 0.000 0.458 56 G N -1.675 107.122 108.800 -0.004 0.000 2.134 56 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.209 56 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.209 56 G C 0.261 175.128 174.900 -0.054 0.000 0.993 56 G CA 0.158 45.239 45.100 -0.031 0.000 0.669 56 G HN 0.582 nan 8.290 nan 0.000 0.519 57 T N 1.582 116.097 114.554 -0.065 0.000 2.908 57 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 57 T C 0.399 174.962 174.700 -0.229 0.000 1.019 57 T CA 0.706 62.724 62.100 -0.136 0.000 1.152 57 T CB 0.953 69.657 68.868 -0.273 0.000 0.966 57 T HN 0.468 nan 8.240 nan 0.000 0.540 58 E N 1.609 121.692 120.200 -0.194 0.000 2.202 58 E HA 0.596 4.946 4.350 -0.000 0.000 0.272 58 E C -0.886 175.554 176.600 -0.266 0.000 0.951 58 E CA -0.859 55.403 56.400 -0.230 0.000 0.813 58 E CB 1.936 31.530 29.700 -0.177 0.000 1.151 58 E HN 0.241 nan 8.360 nan 0.000 0.398 59 V N 2.461 122.167 119.914 -0.346 0.000 2.735 59 V HA 0.124 4.244 4.120 -0.000 0.000 0.310 59 V C -0.560 175.377 176.094 -0.262 0.000 1.061 59 V CA -0.838 61.279 62.300 -0.305 0.000 0.913 59 V CB 1.871 33.340 31.823 -0.590 0.000 1.005 59 V HN 0.701 nan 8.190 nan 0.000 0.428 60 H N 3.639 122.672 119.070 -0.062 0.000 3.067 60 H HA 0.407 4.963 4.556 -0.000 0.000 0.265 60 H C 0.435 175.703 175.328 -0.101 0.000 1.234 60 H CA 0.172 56.191 56.048 -0.048 0.000 1.452 60 H CB 0.889 30.660 29.762 0.016 0.000 1.527 60 H HN 0.775 nan 8.280 nan 0.000 0.486 61 A N 4.212 127.003 122.820 -0.049 0.000 2.351 61 A HA 0.445 4.765 4.320 -0.000 0.000 0.257 61 A C 0.398 177.930 177.584 -0.087 0.000 1.087 61 A CA -0.454 51.550 52.037 -0.055 0.000 0.798 61 A CB 0.511 19.487 19.000 -0.039 0.000 1.033 61 A HN 0.708 nan 8.150 nan 0.000 0.488 62 M N 1.838 121.357 119.600 -0.135 0.000 2.078 62 M HA 0.508 4.988 4.480 -0.000 0.000 0.320 62 M C -0.311 175.832 176.300 -0.260 0.000 0.969 62 M CA -0.012 55.151 55.300 -0.227 0.000 0.929 62 M CB 1.770 34.216 32.600 -0.256 0.000 1.504 62 M HN 0.722 nan 8.290 nan 0.000 0.419 63 A N 3.501 126.167 122.820 -0.257 0.000 2.340 63 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 63 A C -0.997 176.508 177.584 -0.132 0.000 1.195 63 A CA -0.556 51.395 52.037 -0.144 0.000 0.769 63 A CB 0.479 19.453 19.000 -0.044 0.000 1.163 63 A HN 0.681 nan 8.150 nan 0.000 0.472 64 F N 2.219 122.165 119.950 -0.008 0.000 2.578 64 F HA 0.127 4.654 4.527 -0.000 0.000 0.381 64 F C 1.491 177.320 175.800 0.049 0.000 1.069 64 F CA 1.372 59.389 58.000 0.029 0.000 1.231 64 F CB 0.209 39.287 39.000 0.130 0.000 1.086 64 F HN 0.843 nan 8.300 nan 0.000 0.564 65 N N 1.948 120.784 118.700 0.225 0.000 2.753 65 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 65 N C 1.000 176.575 175.510 0.109 0.000 1.097 65 N CA 1.388 54.531 53.050 0.156 0.000 0.786 65 N CB -1.100 37.492 38.487 0.176 0.000 1.137 65 N HN 1.139 nan 8.380 nan 0.000 0.566 66 G N -2.345 106.501 108.800 0.077 0.000 2.162 66 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 66 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 66 G C 0.124 175.055 174.900 0.052 0.000 0.976 66 G CA 1.474 46.600 45.100 0.044 0.000 0.655 66 G HN 1.365 nan 8.290 nan 0.000 0.533 67 T N -2.783 111.821 114.554 0.084 0.000 2.908 67 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 67 T C -0.568 174.181 174.700 0.081 0.000 1.034 67 T CA -0.573 61.574 62.100 0.079 0.000 1.010 67 T CB 3.003 71.929 68.868 0.097 0.000 1.068 67 T HN 0.788 nan 8.240 nan 0.000 0.481 68 V N 4.119 124.067 119.914 0.056 0.000 2.350 68 V HA 0.469 4.589 4.120 -0.000 0.000 0.285 68 V C -2.052 174.038 176.094 -0.006 0.000 1.014 68 V CA -1.868 60.459 62.300 0.045 0.000 0.831 68 V CB 1.265 33.139 31.823 0.084 0.000 1.000 68 V HN 0.838 nan 8.190 nan 0.000 0.433 69 P HA 0.221 nan 4.420 nan 0.000 0.275 69 P C 0.405 177.771 177.300 0.110 0.000 1.266 69 P CA 0.005 63.106 63.100 0.001 0.000 0.793 69 P CB 0.858 32.519 31.700 -0.064 0.000 1.074 70 G N 0.695 109.599 108.800 0.174 0.000 2.690 70 G HA2 0.251 4.211 3.960 -0.000 0.000 0.239 70 G HA3 0.251 4.211 3.960 -0.000 0.000 0.239 70 G C -2.268 172.807 174.900 0.291 0.000 1.233 70 G CA -0.748 44.524 45.100 0.286 0.000 0.847 70 G HN 0.423 nan 8.290 nan 0.000 0.588 71 P HA 0.154 nan 4.420 nan 0.000 0.274 71 P C -0.433 176.981 177.300 0.191 0.000 1.237 71 P CA -0.650 62.605 63.100 0.259 0.000 0.793 71 P CB 1.175 33.000 31.700 0.209 0.000 0.977 72 L N 2.594 123.873 121.223 0.092 0.000 2.313 72 L HA 0.253 4.593 4.340 -0.000 0.000 0.282 72 L C 0.267 177.110 176.870 -0.045 0.000 1.092 72 L CA 0.164 54.922 54.840 -0.138 0.000 0.831 72 L CB -0.281 41.601 42.059 -0.295 0.000 1.159 72 L HN 0.286 nan 8.230 nan 0.000 0.442 73 M N 5.068 124.590 119.600 -0.131 0.000 2.188 73 M HA 0.412 4.892 4.480 -0.000 0.000 0.357 73 M C -0.864 175.400 176.300 -0.060 0.000 1.204 73 M CA -0.504 54.629 55.300 -0.279 0.000 1.095 73 M CB 1.484 33.534 32.600 -0.918 0.000 1.604 73 M HN 0.268 nan 8.290 nan 0.000 0.464 74 V N 4.679 124.739 119.914 0.244 0.000 2.448 74 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 74 V C -0.174 176.043 176.094 0.205 0.000 1.025 74 V CA -0.694 61.616 62.300 0.017 0.000 0.859 74 V CB 1.599 33.173 31.823 -0.413 0.000 0.988 74 V HN 0.764 nan 8.190 nan 0.000 0.431 75 V N 1.940 121.878 119.914 0.040 0.000 3.156 75 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 75 V C -0.988 175.022 176.094 -0.141 0.000 1.234 75 V CA -0.868 61.463 62.300 0.053 0.000 1.065 75 V CB 2.256 34.117 31.823 0.063 0.000 1.088 75 V HN 0.825 nan 8.190 nan 0.000 0.451 76 H N -0.438 118.663 119.070 0.052 0.000 2.651 76 H HA 0.560 5.116 4.556 -0.000 0.000 0.353 76 H C -0.208 175.127 175.328 0.012 0.000 1.178 76 H CA -0.325 55.749 56.048 0.043 0.000 1.224 76 H CB 1.230 31.014 29.762 0.037 0.000 1.702 76 H HN 0.896 nan 8.280 nan 0.000 0.550 77 Q N 1.234 121.124 119.800 0.151 0.000 2.283 77 Q HA -0.113 4.227 4.340 -0.000 0.000 0.301 77 Q C -0.355 175.651 176.000 0.011 0.000 1.063 77 Q CA 0.646 56.491 55.803 0.071 0.000 0.952 77 Q CB 0.123 28.915 28.738 0.090 0.000 1.166 77 Q HN 0.714 nan 8.270 nan 0.000 0.381 78 D N 1.619 121.972 120.400 -0.079 0.000 3.028 78 D HA -0.176 4.464 4.640 -0.000 0.000 0.207 78 D C -0.762 175.395 176.300 -0.239 0.000 1.100 78 D CA 1.130 55.025 54.000 -0.176 0.000 0.995 78 D CB -0.614 40.131 40.800 -0.092 0.000 1.108 78 D HN 0.606 nan 8.370 nan 0.000 0.421 79 D N -0.670 119.640 120.400 -0.149 0.000 2.363 79 D HA 0.161 4.801 4.640 -0.000 0.000 0.240 79 D C 0.402 176.491 176.300 -0.351 0.000 1.236 79 D CA 0.375 54.308 54.000 -0.112 0.000 0.927 79 D CB 0.216 41.010 40.800 -0.011 0.000 1.150 79 D HN 0.067 nan 8.370 nan 0.000 0.458 80 Y N 0.125 120.332 120.300 -0.155 0.000 2.341 80 Y HA 0.355 4.905 4.550 0.000 0.000 0.337 80 Y C 0.282 175.981 175.900 -0.336 0.000 1.014 80 Y CA -0.736 57.208 58.100 -0.260 0.000 1.111 80 Y CB 1.179 39.529 38.460 -0.184 0.000 1.194 80 Y HN 0.121 nan 8.280 nan 0.000 0.462 81 L N 3.992 124.898 121.223 -0.529 0.000 2.265 81 L HA 0.420 4.760 4.340 -0.000 0.000 0.288 81 L C -0.416 176.229 176.870 -0.375 0.000 1.058 81 L CA -0.291 54.256 54.840 -0.489 0.000 0.809 81 L CB 0.783 42.309 42.059 -0.887 0.000 1.179 81 L HN 0.718 nan 8.230 nan 0.000 0.429 82 E N 5.242 125.371 120.200 -0.118 0.000 2.141 82 E HA 0.287 4.637 4.350 -0.000 0.000 0.259 82 E C -1.598 175.026 176.600 0.040 0.000 0.883 82 E CA -0.808 55.559 56.400 -0.056 0.000 0.744 82 E CB 1.437 31.102 29.700 -0.059 0.000 1.150 82 E HN 0.501 nan 8.360 nan 0.000 0.420 83 L N 4.209 125.477 121.223 0.076 0.000 2.282 83 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 83 L C -0.738 176.202 176.870 0.116 0.000 1.033 83 L CA -0.018 54.911 54.840 0.148 0.000 0.807 83 L CB 1.734 43.924 42.059 0.218 0.000 1.209 83 L HN 0.378 nan 8.230 nan 0.000 0.423 84 T N 6.592 121.208 114.554 0.103 0.000 2.727 84 T HA 0.437 4.787 4.350 -0.000 0.000 0.298 84 T C -0.527 174.234 174.700 0.101 0.000 0.942 84 T CA -0.050 62.101 62.100 0.085 0.000 0.997 84 T CB 0.379 69.283 68.868 0.060 0.000 0.917 84 T HN 0.447 nan 8.240 nan 0.000 0.487 85 L N 5.713 127.001 121.223 0.109 0.000 2.313 85 L HA 0.660 5.000 4.340 -0.000 0.000 0.283 85 L C -1.042 175.893 176.870 0.108 0.000 1.013 85 L CA -0.524 54.392 54.840 0.126 0.000 0.816 85 L CB 0.806 42.959 42.059 0.157 0.000 1.236 85 L HN 0.590 nan 8.230 nan 0.000 0.419 86 I N 4.507 125.138 120.570 0.102 0.000 2.436 86 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 86 I C -0.567 175.594 176.117 0.072 0.000 1.010 86 I CA -0.598 60.749 61.300 0.079 0.000 1.098 86 I CB 1.770 39.809 38.000 0.064 0.000 1.266 86 I HN 0.538 nan 8.210 nan 0.000 0.434 87 N N 8.554 127.299 118.700 0.075 0.000 2.621 87 N HA 0.379 5.119 4.740 -0.000 0.000 0.237 87 N C -2.664 172.885 175.510 0.065 0.000 0.997 87 N CA -2.203 50.896 53.050 0.081 0.000 0.918 87 N CB 1.198 39.762 38.487 0.127 0.000 1.122 87 N HN 0.186 nan 8.380 nan 0.000 0.510 88 P HA 0.057 nan 4.420 nan 0.000 0.269 88 P C 0.428 177.753 177.300 0.043 0.000 1.215 88 P CA 0.064 63.189 63.100 0.041 0.000 0.780 88 P CB 0.717 32.436 31.700 0.032 0.000 0.898 89 E N 0.613 120.834 120.200 0.035 0.000 2.401 89 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 89 E C 0.895 177.514 176.600 0.032 0.000 1.023 89 E CA 1.459 57.878 56.400 0.032 0.000 0.859 89 E CB -0.941 28.775 29.700 0.026 0.000 0.780 89 E HN 0.494 nan 8.360 nan 0.000 0.523 90 T N -1.569 113.004 114.554 0.033 0.000 3.055 90 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 90 T C 0.854 175.578 174.700 0.040 0.000 1.111 90 T CA -0.068 62.052 62.100 0.032 0.000 1.118 90 T CB -0.171 68.714 68.868 0.029 0.000 0.909 90 T HN -0.033 nan 8.240 nan 0.000 0.501 91 N N 2.159 120.889 118.700 0.050 0.000 2.424 91 N HA 0.248 4.988 4.740 -0.000 0.000 0.257 91 N C 1.366 176.912 175.510 0.060 0.000 1.250 91 N CA 0.592 53.684 53.050 0.071 0.000 0.946 91 N CB 1.359 39.915 38.487 0.115 0.000 1.175 91 N HN 0.500 nan 8.380 nan 0.000 0.477 92 T N -2.932 111.658 114.554 0.060 0.000 2.971 92 T HA 0.331 4.681 4.350 -0.000 0.000 0.252 92 T C 0.716 175.412 174.700 -0.007 0.000 1.022 92 T CA 0.028 62.145 62.100 0.028 0.000 0.980 92 T CB 0.063 68.948 68.868 0.028 0.000 1.044 92 T HN 0.196 nan 8.240 nan 0.000 0.501 93 L N 1.731 122.930 121.223 -0.039 0.000 2.334 93 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 93 L C 0.347 177.014 176.870 -0.338 0.000 1.018 93 L CA -1.389 53.331 54.840 -0.199 0.000 0.811 93 L CB 1.729 43.607 42.059 -0.302 0.000 1.271 93 L HN 0.162 nan 8.230 nan 0.000 0.443 94 M N 2.317 121.743 119.600 -0.291 0.000 2.239 94 M HA 0.196 4.676 4.480 -0.000 0.000 0.348 94 M C -0.955 175.060 176.300 -0.476 0.000 1.239 94 M CA 0.530 55.684 55.300 -0.243 0.000 1.114 94 M CB 0.043 32.577 32.600 -0.110 0.000 1.641 94 M HN 0.515 nan 8.290 nan 0.000 0.453 95 H N 3.245 122.317 119.070 0.003 0.000 2.894 95 H HA 0.600 5.156 4.556 -0.000 0.000 0.368 95 H C -0.799 174.551 175.328 0.036 0.000 1.181 95 H CA -0.686 55.357 56.048 -0.008 0.000 1.146 95 H CB 1.841 31.564 29.762 -0.066 0.000 1.839 95 H HN 0.778 nan 8.280 nan 0.000 0.557 96 N N 0.615 119.434 118.700 0.199 0.000 3.439 96 N HA 0.390 5.130 4.740 -0.000 0.000 0.313 96 N C -1.436 174.209 175.510 0.226 0.000 1.598 96 N CA -0.717 52.437 53.050 0.174 0.000 0.830 96 N CB 1.942 40.499 38.487 0.117 0.000 1.849 96 N HN 0.627 nan 8.380 nan 0.000 0.598 97 I N -0.585 120.074 120.570 0.149 0.000 2.644 97 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 97 I C -1.878 174.197 176.117 -0.071 0.000 1.180 97 I CA -0.497 60.836 61.300 0.054 0.000 1.040 97 I CB 1.908 39.846 38.000 -0.103 0.000 1.255 97 I HN 0.591 nan 8.210 nan 0.000 0.422 98 D N 7.279 127.553 120.400 -0.211 0.000 2.414 98 D HA 0.318 4.958 4.640 -0.000 0.000 0.232 98 D C -1.439 174.674 176.300 -0.313 0.000 1.070 98 D CA -0.066 53.796 54.000 -0.230 0.000 0.839 98 D CB 0.735 41.331 40.800 -0.341 0.000 1.079 98 D HN 0.207 nan 8.370 nan 0.000 0.521 99 F N 3.006 122.831 119.950 -0.208 0.000 2.390 99 F HA 0.230 4.757 4.527 -0.000 0.000 0.361 99 F C 1.910 177.614 175.800 -0.159 0.000 1.124 99 F CA -0.422 57.436 58.000 -0.237 0.000 1.149 99 F CB 0.959 39.628 39.000 -0.551 0.000 1.160 99 F HN 0.516 nan 8.300 nan 0.000 0.501 100 H N 1.993 121.076 119.070 0.022 0.000 2.518 100 H HA -0.114 4.442 4.556 -0.000 0.000 0.289 100 H C 1.909 177.166 175.328 -0.119 0.000 1.051 100 H CA 0.541 56.624 56.048 0.058 0.000 1.280 100 H CB 0.435 30.343 29.762 0.243 0.000 1.380 100 H HN 0.760 nan 8.280 nan 0.000 0.566 101 A N 0.999 123.632 122.820 -0.312 0.000 2.119 101 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 101 A C 1.391 178.568 177.584 -0.679 0.000 1.152 101 A CA 0.584 51.992 52.037 -1.050 0.000 0.708 101 A CB -0.003 18.501 19.000 -0.826 0.000 0.805 101 A HN 0.318 nan 8.150 nan 0.000 0.460 102 A N -0.968 121.437 122.820 -0.691 0.000 2.281 102 A HA 0.637 4.957 4.320 -0.000 0.000 0.329 102 A C -0.105 177.284 177.584 -0.325 0.000 1.122 102 A CA -0.241 51.336 52.037 -0.766 0.000 0.850 102 A CB 0.586 18.762 19.000 -1.373 0.000 1.207 102 A HN 0.132 nan 8.150 nan 0.000 0.495 103 T N 0.645 115.083 114.554 -0.193 0.000 2.791 103 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 103 T C 0.051 174.718 174.700 -0.056 0.000 0.999 103 T CA 0.555 62.600 62.100 -0.092 0.000 0.952 103 T CB 0.881 69.721 68.868 -0.046 0.000 0.938 103 T HN 2.181 nan 8.240 nan 0.000 0.444 104 G N 1.920 110.693 108.800 -0.044 0.000 2.539 104 G HA2 0.417 4.377 3.960 -0.000 0.000 0.686 104 G HA3 0.417 4.377 3.960 -0.000 0.000 0.686 104 G C 0.158 175.049 174.900 -0.014 0.000 1.258 104 G CA -0.284 44.806 45.100 -0.018 0.000 0.846 104 G HN 1.761 nan 8.290 nan 0.000 0.647 105 A N -0.418 122.403 122.820 0.003 0.000 2.640 105 A HA 0.100 4.420 4.320 -0.000 0.000 0.300 105 A C 1.435 179.026 177.584 0.012 0.000 1.499 105 A CA 1.613 53.658 52.037 0.013 0.000 0.759 105 A CB -1.917 17.096 19.000 0.022 0.000 1.048 105 A HN 2.573 nan 8.150 nan 0.000 0.450 106 L N -3.848 117.379 121.223 0.007 0.000 3.678 106 L HA -0.257 4.083 4.340 -0.000 0.000 0.425 106 L C 1.600 178.470 176.870 -0.001 0.000 1.240 106 L CA 0.813 55.660 54.840 0.010 0.000 0.876 106 L CB -2.033 40.043 42.059 0.028 0.000 1.766 106 L HN 2.360 nan 8.230 nan 0.000 0.917 107 G N -1.759 107.025 108.800 -0.026 0.000 2.162 107 G HA2 0.033 3.993 3.960 -0.000 0.000 0.260 107 G HA3 0.033 3.993 3.960 -0.000 0.000 0.260 107 G C 1.134 176.017 174.900 -0.028 0.000 0.976 107 G CA 0.691 45.758 45.100 -0.055 0.000 0.655 107 G HN 1.862 nan 8.290 nan 0.000 0.533 108 G N -1.889 106.915 108.800 0.007 0.000 2.255 108 G HA2 0.145 4.105 3.960 -0.000 0.000 0.196 108 G HA3 0.145 4.105 3.960 -0.000 0.000 0.196 108 G C 1.905 176.846 174.900 0.068 0.000 0.998 108 G CA 1.055 46.193 45.100 0.063 0.000 0.656 108 G HN 1.805 nan 8.290 nan 0.000 0.490 109 G N 0.937 109.763 108.800 0.044 0.000 2.442 109 G HA2 0.186 4.145 3.960 -0.000 0.000 0.219 109 G HA3 0.186 4.145 3.960 -0.000 0.000 0.219 109 G C 1.767 176.700 174.900 0.055 0.000 1.141 109 G CA 1.860 46.990 45.100 0.051 0.000 0.763 109 G HN 1.476 nan 8.290 nan 0.000 0.554 110 G N 0.189 109.017 108.800 0.046 0.000 2.509 110 G HA2 0.024 3.984 3.960 -0.000 0.000 0.218 110 G HA3 0.024 3.984 3.960 -0.000 0.000 0.218 110 G C 1.448 176.375 174.900 0.045 0.000 1.124 110 G CA 0.450 45.575 45.100 0.042 0.000 0.776 110 G HN 0.457 nan 8.290 nan 0.000 0.547 111 L N 0.385 121.641 121.223 0.055 0.000 2.858 111 L HA 0.198 4.538 4.340 -0.000 0.000 0.251 111 L C 1.657 178.569 176.870 0.070 0.000 1.149 111 L CA 0.761 55.636 54.840 0.058 0.000 0.955 111 L CB 0.705 42.800 42.059 0.060 0.000 1.289 111 L HN 0.234 nan 8.230 nan 0.000 0.542 112 T N -4.874 109.727 114.554 0.079 0.000 3.200 112 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 112 T C 0.341 175.095 174.700 0.090 0.000 1.009 112 T CA -0.406 61.751 62.100 0.094 0.000 0.907 112 T CB -0.035 68.906 68.868 0.122 0.000 1.120 112 T HN 0.065 nan 8.240 nan 0.000 0.534 113 E N 2.657 122.899 120.200 0.070 0.000 2.159 113 E HA 0.339 4.689 4.350 -0.000 0.000 0.272 113 E C -0.071 176.562 176.600 0.054 0.000 1.138 113 E CA -0.218 56.218 56.400 0.060 0.000 0.915 113 E CB 0.361 30.087 29.700 0.043 0.000 1.028 113 E HN 0.698 nan 8.360 nan 0.000 0.423 114 I N 0.595 121.204 120.570 0.064 0.000 2.436 114 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 114 I C -0.375 175.770 176.117 0.047 0.000 1.010 114 I CA -1.033 60.304 61.300 0.061 0.000 1.098 114 I CB 1.452 39.501 38.000 0.082 0.000 1.266 114 I HN 0.162 nan 8.210 nan 0.000 0.434 115 N N 5.966 124.684 118.700 0.030 0.000 2.445 115 N HA 0.360 5.100 4.740 -0.000 0.000 0.264 115 N C -2.593 172.938 175.510 0.036 0.000 1.227 115 N CA -1.175 51.884 53.050 0.016 0.000 0.963 115 N CB 0.349 38.840 38.487 0.007 0.000 1.188 115 N HN 0.443 nan 8.380 nan 0.000 0.491 116 P HA -0.010 nan 4.420 nan 0.000 0.261 116 P C 0.595 177.917 177.300 0.037 0.000 1.173 116 P CA 1.042 64.169 63.100 0.046 0.000 0.760 116 P CB 0.311 32.033 31.700 0.036 0.000 0.783 117 G N 1.383 110.207 108.800 0.040 0.000 2.157 117 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 117 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 117 G C -0.073 174.847 174.900 0.034 0.000 0.979 117 G CA -0.263 44.857 45.100 0.033 0.000 0.650 117 G HN 0.553 nan 8.290 nan 0.000 0.529 118 E N -0.106 120.119 120.200 0.042 0.000 2.263 118 E HA 0.647 4.997 4.350 -0.000 0.000 0.264 118 E C 0.074 176.705 176.600 0.053 0.000 0.923 118 E CA -0.803 55.623 56.400 0.043 0.000 0.802 118 E CB 1.582 31.307 29.700 0.042 0.000 1.228 118 E HN 0.492 nan 8.360 nan 0.000 0.417 119 K N -0.409 120.021 120.400 0.051 0.000 2.466 119 K HA 0.724 5.044 4.320 -0.000 0.000 0.260 119 K C -0.989 175.646 176.600 0.059 0.000 1.011 119 K CA -0.749 55.573 56.287 0.059 0.000 0.871 119 K CB 2.387 34.919 32.500 0.052 0.000 1.404 119 K HN 0.387 nan 8.250 nan 0.000 0.450 120 T N 0.341 114.936 114.554 0.068 0.000 2.853 120 T HA 0.540 4.890 4.350 -0.000 0.000 0.311 120 T C -1.700 173.043 174.700 0.072 0.000 1.307 120 T CA -0.829 61.312 62.100 0.068 0.000 1.019 120 T CB 0.966 69.880 68.868 0.077 0.000 1.264 120 T HN 0.570 nan 8.240 nan 0.000 0.497 121 I N 3.814 124.422 120.570 0.062 0.000 2.418 121 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 121 I C -1.081 175.077 176.117 0.068 0.000 1.008 121 I CA -0.945 60.392 61.300 0.061 0.000 1.104 121 I CB 1.815 39.837 38.000 0.036 0.000 1.264 121 I HN 0.400 nan 8.210 nan 0.000 0.438 122 L N 7.348 128.626 121.223 0.093 0.000 2.329 122 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 122 L C -0.597 176.322 176.870 0.082 0.000 1.014 122 L CA -0.176 54.729 54.840 0.109 0.000 0.814 122 L CB 1.540 43.703 42.059 0.173 0.000 1.257 122 L HN 0.591 nan 8.230 nan 0.000 0.424 123 R N 4.461 125.006 120.500 0.075 0.000 2.534 123 R HA 0.665 5.005 4.340 -0.000 0.000 0.301 123 R C -1.796 174.578 176.300 0.123 0.000 0.961 123 R CA -0.579 55.539 56.100 0.031 0.000 0.871 123 R CB 1.304 31.610 30.300 0.009 0.000 1.170 123 R HN 0.674 nan 8.270 nan 0.000 0.446 124 F N 0.613 120.528 119.950 -0.059 0.000 2.599 124 F HA 0.506 5.033 4.527 -0.000 0.000 0.311 124 F C -1.197 174.542 175.800 -0.100 0.000 1.076 124 F CA -1.238 56.717 58.000 -0.075 0.000 0.937 124 F CB 1.312 40.201 39.000 -0.185 0.000 1.282 124 F HN 0.264 nan 8.300 nan 0.000 0.460 125 K N 2.219 122.611 120.400 -0.013 0.000 2.312 125 K HA 0.645 4.965 4.320 -0.000 0.000 0.287 125 K C -0.408 176.108 176.600 -0.141 0.000 1.062 125 K CA -0.477 55.583 56.287 -0.380 0.000 0.934 125 K CB 1.114 33.393 32.500 -0.368 0.000 1.027 125 K HN 0.926 nan 8.250 nan 0.000 0.478 126 A N 3.986 126.640 122.820 -0.276 0.000 3.004 126 A HA 0.075 4.395 4.320 -0.000 0.000 0.286 126 A C 1.044 178.575 177.584 -0.087 0.000 1.632 126 A CA -0.375 51.602 52.037 -0.100 0.000 1.339 126 A CB -0.577 18.335 19.000 -0.148 0.000 1.136 126 A HN 0.915 nan 8.150 nan 0.000 0.577 127 T N -1.290 113.227 114.554 -0.062 0.000 3.055 127 T HA 0.086 4.436 4.350 -0.000 0.000 0.265 127 T C 0.638 175.346 174.700 0.013 0.000 1.111 127 T CA 0.880 62.956 62.100 -0.041 0.000 1.118 127 T CB -0.169 68.680 68.868 -0.032 0.000 0.909 127 T HN 0.509 nan 8.240 nan 0.000 0.501 128 K N 2.373 122.795 120.400 0.036 0.000 2.345 128 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 128 K C -3.094 173.661 176.600 0.259 0.000 0.934 128 K CA -2.455 53.919 56.287 0.146 0.000 0.801 128 K CB 2.291 34.918 32.500 0.211 0.000 1.137 128 K HN 0.053 nan 8.250 nan 0.000 0.424 129 P HA 0.380 nan 4.420 nan 0.000 0.290 129 P C -0.372 177.003 177.300 0.125 0.000 1.276 129 P CA -0.184 63.084 63.100 0.279 0.000 0.808 129 P CB 1.641 33.512 31.700 0.285 0.000 0.966 130 G N 0.904 109.678 108.800 -0.045 0.000 2.356 130 G HA2 0.342 4.302 3.960 -0.000 0.000 0.300 130 G HA3 0.342 4.302 3.960 -0.000 0.000 0.300 130 G C -1.150 173.412 174.900 -0.563 0.000 1.331 130 G CA -0.408 44.107 45.100 -0.974 0.000 0.905 130 G HN 0.490 nan 8.290 nan 0.000 0.587 131 V N -2.026 117.432 119.914 -0.759 0.000 2.539 131 V HA 0.926 5.046 4.120 -0.000 0.000 0.292 131 V C -0.523 175.297 176.094 -0.456 0.000 1.045 131 V CA -0.897 61.205 62.300 -0.329 0.000 0.945 131 V CB 0.950 32.645 31.823 -0.213 0.000 0.993 131 V HN 0.781 nan 8.190 nan 0.000 0.464 132 F N 1.435 121.348 119.950 -0.061 0.000 2.581 132 F HA 0.602 5.129 4.527 0.000 0.000 0.311 132 F C 0.042 175.823 175.800 -0.032 0.000 1.113 132 F CA -0.988 57.017 58.000 0.008 0.000 0.935 132 F CB 2.214 41.260 39.000 0.076 0.000 1.232 132 F HN 0.428 nan 8.300 nan 0.000 0.445 133 V N 3.069 123.038 119.914 0.092 0.000 2.740 133 V HA 0.029 4.149 4.120 -0.000 0.000 0.303 133 V C -0.621 175.334 176.094 -0.231 0.000 1.054 133 V CA 0.021 62.222 62.300 -0.165 0.000 1.106 133 V CB 0.254 31.909 31.823 -0.281 0.000 0.957 133 V HN 0.637 nan 8.190 nan 0.000 0.486 134 Y N 2.989 123.117 120.300 -0.287 0.000 2.524 134 Y HA 0.880 5.430 4.550 -0.000 0.000 0.344 134 Y C -0.503 175.234 175.900 -0.270 0.000 1.012 134 Y CA -1.422 56.396 58.100 -0.469 0.000 1.068 134 Y CB 1.535 39.515 38.460 -0.800 0.000 1.249 134 Y HN 0.858 nan 8.280 nan 0.000 0.468 135 H N -0.138 118.907 119.070 -0.043 0.000 3.037 135 H HA 0.466 5.022 4.556 -0.000 0.000 0.336 135 H C -1.485 173.992 175.328 0.250 0.000 1.323 135 H CA -1.526 54.600 56.048 0.130 0.000 1.159 135 H CB 0.653 30.421 29.762 0.011 0.000 1.882 135 H HN 1.147 nan 8.280 nan 0.000 0.535 136 C N 1.891 121.484 119.300 0.488 0.000 2.657 136 C HA 0.753 5.213 4.460 -0.000 0.000 0.404 136 C C 0.726 175.923 174.990 0.344 0.000 1.291 136 C CA 0.715 59.929 59.018 0.326 0.000 2.218 136 C CB -0.997 26.838 27.740 0.159 0.000 2.687 136 C HN 1.027 nan 8.230 nan 0.000 0.634 137 A N 6.115 129.073 122.820 0.230 0.000 3.277 137 A HA 0.520 4.840 4.320 -0.000 0.000 0.281 137 A C -2.968 174.701 177.584 0.142 0.000 1.179 137 A CA -0.656 51.512 52.037 0.219 0.000 0.879 137 A CB 0.301 19.444 19.000 0.238 0.000 1.374 137 A HN 0.713 nan 8.150 nan 0.000 0.590 138 P HA 0.415 nan 4.420 nan 0.000 0.282 138 P C -2.753 174.596 177.300 0.081 0.000 1.274 138 P CA -1.352 61.796 63.100 0.079 0.000 0.770 138 P CB 0.368 32.096 31.700 0.046 0.000 0.867 139 P HA 0.009 nan 4.420 nan 0.000 0.261 139 P C 1.193 178.523 177.300 0.050 0.000 1.173 139 P CA 1.429 64.564 63.100 0.058 0.000 0.760 139 P CB 0.027 31.752 31.700 0.042 0.000 0.783 140 G N 2.828 111.663 108.800 0.057 0.000 2.241 140 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.244 140 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.244 140 G C 0.492 175.443 174.900 0.085 0.000 0.998 140 G CA 0.110 45.240 45.100 0.051 0.000 0.621 140 G HN 0.505 nan 8.290 nan 0.000 0.519 141 M N 0.772 120.446 119.600 0.125 0.000 2.848 141 M HA 0.293 4.773 4.480 -0.000 0.000 0.420 141 M C 1.787 178.236 176.300 0.248 0.000 1.304 141 M CA 0.059 55.494 55.300 0.226 0.000 0.844 141 M CB 0.630 33.378 32.600 0.246 0.000 1.451 141 M HN 0.050 nan 8.290 nan 0.000 0.511 142 V N 2.434 122.454 119.914 0.176 0.000 2.233 142 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 142 V C -0.238 175.943 176.094 0.144 0.000 1.050 142 V CA 2.331 64.727 62.300 0.160 0.000 1.010 142 V CB -1.771 30.135 31.823 0.138 0.000 0.637 142 V HN 0.283 nan 8.190 nan 0.000 0.444 143 P HA -0.184 nan 4.420 nan 0.000 0.219 143 P C 1.432 178.831 177.300 0.165 0.000 1.150 143 P CA 1.545 64.696 63.100 0.085 0.000 0.814 143 P CB -0.168 31.551 31.700 0.032 0.000 0.787 144 W N 1.775 123.103 121.300 0.046 0.000 2.358 144 W HA -0.069 4.591 4.660 -0.000 0.000 0.303 144 W C 2.483 179.062 176.519 0.100 0.000 1.208 144 W CA 2.210 59.605 57.345 0.084 0.000 1.274 144 W CB -1.169 28.409 29.460 0.197 0.000 1.138 144 W HN -0.044 nan 8.180 nan 0.000 0.515 145 A N -0.422 122.446 122.820 0.080 0.000 1.902 145 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 145 A C 2.082 179.631 177.584 -0.059 0.000 1.181 145 A CA 2.473 54.466 52.037 -0.073 0.000 0.623 145 A CB -1.148 17.886 19.000 0.057 0.000 0.818 145 A HN 0.144 nan 8.150 nan 0.000 0.443 146 V N 0.184 120.101 119.914 0.004 0.000 2.323 146 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 146 V C 2.551 178.622 176.094 -0.037 0.000 1.041 146 V CA 1.890 64.176 62.300 -0.023 0.000 1.025 146 V CB -0.660 31.106 31.823 -0.095 0.000 0.656 146 V HN 0.612 nan 8.190 nan 0.000 0.451 147 V N -2.666 117.253 119.914 0.008 0.000 3.510 147 V HA 0.076 4.196 4.120 -0.000 0.000 0.270 147 V C 1.652 177.815 176.094 0.116 0.000 1.201 147 V CA 1.421 63.759 62.300 0.064 0.000 1.166 147 V CB -0.231 31.730 31.823 0.231 0.000 0.825 147 V HN 0.417 nan 8.190 nan 0.000 0.484 148 S N 0.852 116.555 115.700 0.004 0.000 2.631 148 S HA 0.464 4.934 4.470 -0.000 0.000 0.217 148 S C 1.586 176.233 174.600 0.079 0.000 0.958 148 S CA 0.708 58.913 58.200 0.010 0.000 0.920 148 S CB 0.214 63.214 63.200 -0.334 0.000 0.776 148 S HN 1.324 nan 8.310 nan 0.000 0.517 149 G N 1.430 110.246 108.800 0.027 0.000 2.159 149 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 149 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 149 G C 0.187 175.078 174.900 -0.015 0.000 0.986 149 G CA -0.051 45.053 45.100 0.006 0.000 0.651 149 G HN 0.475 nan 8.290 nan 0.000 0.523 150 M N 1.773 121.346 119.600 -0.046 0.000 3.422 150 M HA 0.421 4.901 4.480 -0.000 0.000 0.248 150 M C 0.248 176.672 176.300 0.206 0.000 1.433 150 M CA 0.123 55.388 55.300 -0.058 0.000 1.592 150 M CB -0.615 31.836 32.600 -0.248 0.000 1.078 150 M HN 0.573 nan 8.290 nan 0.000 0.578 151 N N 0.103 118.932 118.700 0.215 0.000 2.710 151 N HA 0.869 5.609 4.740 -0.000 0.000 0.257 151 N C -0.838 174.549 175.510 -0.206 0.000 1.327 151 N CA -0.886 52.200 53.050 0.060 0.000 0.861 151 N CB 1.352 39.830 38.487 -0.016 0.000 1.532 151 N HN 0.194 nan 8.380 nan 0.000 0.499 152 G N -0.835 107.481 108.800 -0.806 0.000 2.772 152 G HA2 0.895 4.855 3.960 -0.000 0.000 0.284 152 G HA3 0.895 4.855 3.960 -0.000 0.000 0.284 152 G C -1.800 172.547 174.900 -0.921 0.000 1.217 152 G CA -0.299 44.284 45.100 -0.862 0.000 0.831 152 G HN 1.077 nan 8.290 nan 0.000 0.523 153 A N -0.927 121.451 122.820 -0.736 0.000 2.609 153 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 153 A C -1.005 176.532 177.584 -0.078 0.000 1.096 153 A CA -0.192 51.625 52.037 -0.367 0.000 0.684 153 A CB 1.268 20.015 19.000 -0.421 0.000 1.282 153 A HN 1.903 nan 8.150 nan 0.000 0.412 154 I N -1.621 118.998 120.570 0.080 0.000 2.892 154 I HA 0.856 5.026 4.170 -0.000 0.000 0.306 154 I C -0.733 175.413 176.117 0.048 0.000 1.078 154 I CA -1.159 60.185 61.300 0.073 0.000 1.032 154 I CB 2.225 40.341 38.000 0.194 0.000 1.229 154 I HN 0.764 nan 8.210 nan 0.000 0.435 155 M N 4.838 124.434 119.600 -0.005 0.000 2.190 155 M HA 0.538 5.018 4.480 -0.000 0.000 0.312 155 M C -1.839 174.497 176.300 0.059 0.000 0.990 155 M CA -0.707 54.611 55.300 0.029 0.000 0.927 155 M CB 1.790 34.355 32.600 -0.058 0.000 1.571 155 M HN 0.545 nan 8.290 nan 0.000 0.427 156 V N 6.817 126.832 119.914 0.170 0.000 2.277 156 V HA 0.326 4.446 4.120 -0.000 0.000 0.269 156 V C -0.015 176.193 176.094 0.190 0.000 1.036 156 V CA -0.573 61.810 62.300 0.138 0.000 0.821 156 V CB 0.709 32.646 31.823 0.190 0.000 1.052 156 V HN 0.824 nan 8.190 nan 0.000 0.462 157 L N 7.223 128.449 121.223 0.004 0.000 2.439 157 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 157 L C -2.033 174.907 176.870 0.117 0.000 1.179 157 L CA -1.511 53.324 54.840 -0.007 0.000 0.828 157 L CB 0.930 42.839 42.059 -0.250 0.000 1.106 157 L HN 0.369 nan 8.230 nan 0.000 0.467 158 P HA 0.085 nan 4.420 nan 0.000 0.269 158 P C -0.029 177.394 177.300 0.204 0.000 1.215 158 P CA -0.206 62.977 63.100 0.139 0.000 0.780 158 P CB 0.484 32.236 31.700 0.085 0.000 0.898 159 R N 1.337 121.928 120.500 0.152 0.000 2.152 159 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 159 R C 0.793 177.117 176.300 0.040 0.000 1.117 159 R CA 1.092 57.243 56.100 0.086 0.000 0.981 159 R CB -0.165 30.147 30.300 0.021 0.000 0.870 159 R HN 0.539 nan 8.270 nan 0.000 0.451 160 E N 0.486 120.732 120.200 0.076 0.000 2.419 160 E HA 0.148 4.498 4.350 -0.000 0.000 0.190 160 E C 0.765 177.422 176.600 0.095 0.000 1.040 160 E CA 0.264 56.719 56.400 0.091 0.000 0.900 160 E CB 0.407 30.186 29.700 0.131 0.000 1.054 160 E HN 0.409 nan 8.360 nan 0.000 0.462 161 G N 1.061 109.893 108.800 0.053 0.000 2.750 161 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.228 161 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.228 161 G C -0.224 174.588 174.900 -0.148 0.000 1.367 161 G CA -0.524 44.541 45.100 -0.059 0.000 0.871 161 G HN 0.199 nan 8.290 nan 0.000 0.560 162 L N 0.310 121.355 121.223 -0.296 0.000 2.418 162 L HA 0.681 5.021 4.340 -0.000 0.000 0.265 162 L C 0.603 177.237 176.870 -0.394 0.000 1.143 162 L CA -0.506 54.119 54.840 -0.358 0.000 0.809 162 L CB 1.148 42.971 42.059 -0.393 0.000 1.124 162 L HN 0.705 nan 8.230 nan 0.000 0.456 163 H N -1.297 117.717 119.070 -0.094 0.000 2.980 163 H HA 0.261 4.817 4.556 -0.000 0.000 0.367 163 H C -0.860 174.456 175.328 -0.019 0.000 1.206 163 H CA -0.897 55.104 56.048 -0.078 0.000 1.126 163 H CB 1.466 31.202 29.762 -0.044 0.000 1.838 163 H HN 0.648 nan 8.280 nan 0.000 0.552 164 D N 0.056 120.419 120.400 -0.061 0.000 2.398 164 D HA 0.087 4.727 4.640 -0.000 0.000 0.264 164 D C 1.553 177.876 176.300 0.039 0.000 1.263 164 D CA -0.162 53.757 54.000 -0.135 0.000 1.037 164 D CB -0.031 40.569 40.800 -0.334 0.000 1.101 164 D HN 0.664 nan 8.370 nan 0.000 0.551 165 G N -1.426 107.389 108.800 0.024 0.000 2.679 165 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 165 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 165 G C 0.911 175.833 174.900 0.036 0.000 1.137 165 G CA 0.165 45.294 45.100 0.048 0.000 0.787 165 G HN 0.284 nan 8.290 nan 0.000 0.534 166 K N -0.331 120.085 120.400 0.027 0.000 2.506 166 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 166 K C 1.301 177.908 176.600 0.010 0.000 1.045 166 K CA 0.266 56.562 56.287 0.016 0.000 1.074 166 K CB 1.028 33.537 32.500 0.014 0.000 0.842 166 K HN 0.269 nan 8.250 nan 0.000 0.514 167 G N 1.607 110.418 108.800 0.019 0.000 2.175 167 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 167 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 167 G C 0.148 175.127 174.900 0.132 0.000 0.982 167 G CA 0.122 45.221 45.100 -0.002 0.000 0.641 167 G HN 0.239 nan 8.290 nan 0.000 0.527 168 K N 1.490 121.945 120.400 0.091 0.000 2.339 168 K HA 0.660 4.980 4.320 -0.000 0.000 0.286 168 K C 0.925 177.527 176.600 0.004 0.000 1.050 168 K CA 0.522 56.840 56.287 0.052 0.000 0.956 168 K CB 0.723 33.206 32.500 -0.029 0.000 0.990 168 K HN 0.723 nan 8.250 nan 0.000 0.475 169 A N 4.741 127.518 122.820 -0.072 0.000 2.511 169 A HA 0.224 4.544 4.320 -0.000 0.000 0.242 169 A C -0.573 176.791 177.584 -0.367 0.000 1.069 169 A CA 0.048 51.832 52.037 -0.422 0.000 0.763 169 A CB -0.158 18.642 19.000 -0.334 0.000 1.001 169 A HN 0.715 nan 8.150 nan 0.000 0.498 170 L N 2.997 123.951 121.223 -0.449 0.000 2.316 170 L HA 0.387 4.727 4.340 -0.000 0.000 0.280 170 L C -0.304 176.460 176.870 -0.177 0.000 1.006 170 L CA -0.231 54.334 54.840 -0.458 0.000 0.836 170 L CB 1.948 43.510 42.059 -0.828 0.000 1.221 170 L HN 0.684 nan 8.230 nan 0.000 0.418 171 T N 1.848 116.408 114.554 0.010 0.000 2.786 171 T HA 0.435 4.784 4.350 -0.000 0.000 0.283 171 T C -0.513 174.324 174.700 0.229 0.000 0.992 171 T CA -0.440 61.663 62.100 0.006 0.000 0.954 171 T CB 0.523 69.336 68.868 -0.091 0.000 0.934 171 T HN 0.291 nan 8.240 nan 0.000 0.440 172 Y N 0.822 121.265 120.300 0.239 0.000 2.307 172 Y HA 0.493 5.043 4.550 -0.000 0.000 0.324 172 Y C 0.786 176.678 175.900 -0.014 0.000 1.238 172 Y CA -1.123 57.000 58.100 0.038 0.000 1.280 172 Y CB 0.514 38.939 38.460 -0.058 0.000 1.248 172 Y HN 0.412 nan 8.280 nan 0.000 0.508 173 D N 0.771 121.244 120.400 0.121 0.000 2.183 173 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 173 D C 0.114 176.476 176.300 0.104 0.000 0.962 173 D CA 1.154 55.193 54.000 0.064 0.000 0.849 173 D CB 0.278 41.098 40.800 0.034 0.000 0.978 173 D HN 0.744 nan 8.370 nan 0.000 0.488 174 K N -0.385 120.101 120.400 0.143 0.000 2.548 174 K HA 0.585 4.905 4.320 -0.000 0.000 0.282 174 K C -1.519 175.040 176.600 -0.068 0.000 1.006 174 K CA -0.853 55.460 56.287 0.044 0.000 0.892 174 K CB 2.417 34.859 32.500 -0.097 0.000 1.499 174 K HN -0.059 nan 8.250 nan 0.000 0.433 175 I N 1.167 121.601 120.570 -0.227 0.000 2.619 175 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 175 I C -1.932 173.976 176.117 -0.348 0.000 1.100 175 I CA -0.847 60.261 61.300 -0.319 0.000 1.043 175 I CB 1.669 39.450 38.000 -0.366 0.000 1.239 175 I HN 0.713 nan 8.210 nan 0.000 0.420 176 Y N 5.945 126.217 120.300 -0.046 0.000 2.524 176 Y HA 0.449 4.999 4.550 -0.000 0.000 0.344 176 Y C -1.106 174.784 175.900 -0.016 0.000 1.012 176 Y CA -0.554 57.502 58.100 -0.074 0.000 1.068 176 Y CB 1.796 40.167 38.460 -0.148 0.000 1.249 176 Y HN 0.428 nan 8.280 nan 0.000 0.468 177 Y N 2.184 122.488 120.300 0.007 0.000 2.345 177 Y HA 0.662 5.212 4.550 -0.000 0.000 0.331 177 Y C -1.532 174.274 175.900 -0.157 0.000 0.959 177 Y CA -1.859 56.201 58.100 -0.067 0.000 1.204 177 Y CB 0.818 39.245 38.460 -0.054 0.000 1.135 177 Y HN 0.337 nan 8.280 nan 0.000 0.477 178 V N 6.621 126.268 119.914 -0.446 0.000 2.318 178 V HA 0.533 4.653 4.120 -0.000 0.000 0.271 178 V C 0.557 176.110 176.094 -0.901 0.000 1.030 178 V CA -0.404 61.450 62.300 -0.743 0.000 0.844 178 V CB 0.978 32.337 31.823 -0.774 0.000 1.015 178 V HN 0.998 nan 8.190 nan 0.000 0.460 179 G N 3.587 111.823 108.800 -0.939 0.000 2.322 179 G HA2 0.528 4.488 3.960 -0.000 0.000 0.309 179 G HA3 0.528 4.488 3.960 -0.000 0.000 0.309 179 G C -0.504 174.238 174.900 -0.263 0.000 1.121 179 G CA -0.311 44.445 45.100 -0.573 0.000 0.886 179 G HN 0.710 nan 8.290 nan 0.000 0.447 180 E N 1.403 121.532 120.200 -0.118 0.000 2.175 180 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 180 E C -0.781 175.772 176.600 -0.078 0.000 0.969 180 E CA -0.706 55.738 56.400 0.074 0.000 0.796 180 E CB 1.289 31.167 29.700 0.295 0.000 1.104 180 E HN 0.337 nan 8.360 nan 0.000 0.395 181 Q N 3.517 123.202 119.800 -0.191 0.000 2.330 181 Q HA 0.207 4.547 4.340 -0.000 0.000 0.269 181 Q C -1.777 173.936 176.000 -0.478 0.000 1.022 181 Q CA -0.831 54.726 55.803 -0.410 0.000 0.796 181 Q CB 1.362 29.690 28.738 -0.683 0.000 1.271 181 Q HN 0.555 nan 8.270 nan 0.000 0.450 182 D N 3.392 123.554 120.400 -0.396 0.000 2.280 182 D HA 0.277 4.917 4.640 -0.000 0.000 0.243 182 D C -0.817 175.210 176.300 -0.455 0.000 1.129 182 D CA -0.132 53.654 54.000 -0.357 0.000 0.848 182 D CB 0.350 41.050 40.800 -0.167 0.000 1.107 182 D HN 0.212 nan 8.370 nan 0.000 0.471 183 F N 1.150 120.917 119.950 -0.306 0.000 2.492 183 F HA 0.371 4.898 4.527 0.000 0.000 0.327 183 F C -0.393 175.138 175.800 -0.449 0.000 1.079 183 F CA -1.032 56.833 58.000 -0.225 0.000 0.967 183 F CB 1.498 40.383 39.000 -0.193 0.000 1.169 183 F HN 0.196 nan 8.300 nan 0.000 0.472 184 Y N 1.702 122.169 120.300 0.278 0.000 2.646 184 Y HA 0.511 5.061 4.550 -0.000 0.000 0.334 184 Y C -0.708 175.306 175.900 0.190 0.000 1.004 184 Y CA -0.959 57.261 58.100 0.200 0.000 1.301 184 Y CB 1.152 39.700 38.460 0.148 0.000 1.093 184 Y HN 0.152 nan 8.280 nan 0.000 0.530 185 V N 4.821 124.895 119.914 0.266 0.000 2.370 185 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 185 V C -2.195 174.120 176.094 0.368 0.000 1.029 185 V CA -2.461 59.983 62.300 0.239 0.000 0.870 185 V CB 1.328 33.153 31.823 0.004 0.000 0.984 185 V HN 0.440 nan 8.190 nan 0.000 0.451 186 P HA 0.243 nan 4.420 nan 0.000 0.267 186 P C -0.404 177.073 177.300 0.296 0.000 1.200 186 P CA 0.047 63.328 63.100 0.302 0.000 0.772 186 P CB 0.562 32.469 31.700 0.346 0.000 0.855 187 R N 1.421 122.023 120.500 0.169 0.000 2.778 187 R HA 0.396 4.736 4.340 -0.000 0.000 0.277 187 R C 0.054 176.367 176.300 0.021 0.000 0.977 187 R CA -0.790 55.336 56.100 0.043 0.000 0.950 187 R CB 0.999 31.259 30.300 -0.066 0.000 1.165 187 R HN 0.492 nan 8.270 nan 0.000 0.474 188 D N -0.078 120.308 120.400 -0.022 0.000 2.478 188 D HA 0.020 4.660 4.640 -0.000 0.000 0.269 188 D C 0.416 176.697 176.300 -0.030 0.000 1.232 188 D CA -0.461 53.528 54.000 -0.020 0.000 1.059 188 D CB 0.513 41.295 40.800 -0.031 0.000 1.104 188 D HN 0.307 nan 8.370 nan 0.000 0.566 189 E N -0.784 119.401 120.200 -0.023 0.000 2.409 189 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 189 E C 0.815 177.394 176.600 -0.035 0.000 1.024 189 E CA 0.324 56.710 56.400 -0.024 0.000 0.861 189 E CB -0.213 29.477 29.700 -0.016 0.000 0.788 189 E HN 0.379 nan 8.360 nan 0.000 0.521 190 N N 0.092 118.765 118.700 -0.045 0.000 2.463 190 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 190 N C 1.211 176.673 175.510 -0.079 0.000 1.078 190 N CA 0.989 54.006 53.050 -0.054 0.000 0.902 190 N CB 0.644 39.100 38.487 -0.052 0.000 0.970 190 N HN 0.292 nan 8.380 nan 0.000 0.451 191 G N 0.441 109.183 108.800 -0.098 0.000 2.141 191 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 191 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 191 G C -0.042 174.698 174.900 -0.266 0.000 0.982 191 G CA -0.045 44.962 45.100 -0.154 0.000 0.662 191 G HN 0.129 nan 8.290 nan 0.000 0.527 192 K N -0.067 120.206 120.400 -0.211 0.000 2.130 192 K HA 0.465 4.785 4.320 -0.000 0.000 0.268 192 K C 0.090 176.566 176.600 -0.208 0.000 0.983 192 K CA -0.775 55.371 56.287 -0.235 0.000 0.893 192 K CB 0.862 33.300 32.500 -0.102 0.000 1.066 192 K HN 0.255 nan 8.250 nan 0.000 0.450 193 Y N 1.736 122.048 120.300 0.020 0.000 2.442 193 Y HA 0.019 4.569 4.550 -0.000 0.000 0.330 193 Y C 1.052 176.945 175.900 -0.011 0.000 1.129 193 Y CA 0.207 58.327 58.100 0.034 0.000 1.365 193 Y CB 0.559 39.055 38.460 0.059 0.000 1.233 193 Y HN 0.190 nan 8.280 nan 0.000 0.529 194 K N 3.633 124.117 120.400 0.140 0.000 2.118 194 K HA 0.373 4.693 4.320 -0.000 0.000 0.264 194 K C -0.698 175.809 176.600 -0.155 0.000 1.000 194 K CA -0.819 55.419 56.287 -0.082 0.000 0.929 194 K CB 0.923 33.305 32.500 -0.196 0.000 1.021 194 K HN 0.507 nan 8.250 nan 0.000 0.463 195 K N 1.450 121.671 120.400 -0.299 0.000 2.259 195 K HA 0.398 4.718 4.320 -0.000 0.000 0.249 195 K C -1.313 175.051 176.600 -0.394 0.000 0.942 195 K CA -0.702 55.466 56.287 -0.197 0.000 0.816 195 K CB 1.213 33.670 32.500 -0.072 0.000 1.155 195 K HN 0.355 nan 8.250 nan 0.000 0.428 196 Y N 0.380 120.785 120.300 0.176 0.000 2.462 196 Y HA 0.164 4.714 4.550 -0.000 0.000 0.346 196 Y C 1.018 177.067 175.900 0.249 0.000 0.976 196 Y CA -0.730 57.480 58.100 0.183 0.000 1.044 196 Y CB 1.948 40.504 38.460 0.160 0.000 1.230 196 Y HN 0.658 nan 8.280 nan 0.000 0.455 197 E N 1.858 122.213 120.200 0.259 0.000 2.047 197 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 197 E C 0.136 176.819 176.600 0.138 0.000 0.987 197 E CA 1.098 57.608 56.400 0.183 0.000 0.799 197 E CB 0.164 29.928 29.700 0.108 0.000 0.752 197 E HN 0.563 nan 8.360 nan 0.000 0.449 198 A N 0.461 123.285 122.820 0.006 0.000 2.356 198 A HA 0.385 4.705 4.320 -0.000 0.000 0.323 198 A C -2.160 175.169 177.584 -0.425 0.000 1.119 198 A CA -1.497 50.444 52.037 -0.158 0.000 0.790 198 A CB 0.946 19.921 19.000 -0.040 0.000 1.273 198 A HN -0.187 nan 8.150 nan 0.000 0.452 199 P HA -0.131 nan 4.420 nan 0.000 0.216 199 P C 1.677 179.018 177.300 0.068 0.000 1.153 199 P CA 2.183 65.112 63.100 -0.285 0.000 0.858 199 P CB 0.144 31.827 31.700 -0.028 0.000 0.789 200 G N -0.120 108.717 108.800 0.062 0.000 2.450 200 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 200 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 200 G C 1.103 175.976 174.900 -0.046 0.000 1.130 200 G CA 0.872 45.989 45.100 0.028 0.000 0.760 200 G HN 0.187 nan 8.290 nan 0.000 0.557 201 D N 0.875 121.244 120.400 -0.053 0.000 2.218 201 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 201 D C 2.578 178.729 176.300 -0.248 0.000 0.976 201 D CA 1.121 55.102 54.000 -0.031 0.000 0.853 201 D CB -0.206 40.669 40.800 0.127 0.000 0.939 201 D HN 0.375 nan 8.370 nan 0.000 0.481 202 A N -0.668 121.874 122.820 -0.464 0.000 2.178 202 A HA -0.032 4.288 4.320 -0.000 0.000 0.211 202 A C 1.874 179.227 177.584 -0.386 0.000 1.157 202 A CA 0.046 51.548 52.037 -0.891 0.000 0.780 202 A CB -0.563 18.018 19.000 -0.698 0.000 0.828 202 A HN 0.261 nan 8.150 nan 0.000 0.476 203 Y N 1.319 121.368 120.300 -0.419 0.000 2.053 203 Y HA -0.281 4.269 4.550 -0.000 0.000 0.277 203 Y C 2.373 178.008 175.900 -0.442 0.000 1.159 203 Y CA 2.389 60.094 58.100 -0.659 0.000 1.125 203 Y CB 0.054 38.004 38.460 -0.850 0.000 0.969 203 Y HN 0.349 nan 8.280 nan 0.000 0.492 204 E N 0.163 120.194 120.200 -0.282 0.000 2.051 204 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 204 E C 1.832 178.293 176.600 -0.231 0.000 0.991 204 E CA 1.477 57.718 56.400 -0.265 0.000 0.799 204 E CB -0.549 29.102 29.700 -0.082 0.000 0.748 204 E HN 0.602 nan 8.360 nan 0.000 0.449 205 D N 0.406 120.720 120.400 -0.144 0.000 2.123 205 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 205 D C 1.930 178.195 176.300 -0.059 0.000 0.992 205 D CA 1.464 55.438 54.000 -0.043 0.000 0.833 205 D CB -0.434 40.418 40.800 0.086 0.000 0.954 205 D HN 0.147 nan 8.370 nan 0.000 0.455 206 T N 0.491 114.966 114.554 -0.132 0.000 2.737 206 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 206 T C 2.275 176.889 174.700 -0.143 0.000 1.038 206 T CA 0.739 62.806 62.100 -0.055 0.000 1.144 206 T CB -0.366 68.522 68.868 0.033 0.000 0.866 206 T HN -0.029 nan 8.240 nan 0.000 0.434 207 V N 1.739 121.428 119.914 -0.375 0.000 2.392 207 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 207 V C 2.505 178.477 176.094 -0.203 0.000 1.059 207 V CA 1.725 63.801 62.300 -0.375 0.000 1.051 207 V CB -0.581 30.890 31.823 -0.586 0.000 0.658 207 V HN 0.462 nan 8.190 nan 0.000 0.455 208 K N -0.049 120.262 120.400 -0.148 0.000 2.063 208 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 208 K C 2.024 178.611 176.600 -0.021 0.000 1.048 208 K CA 1.848 58.094 56.287 -0.069 0.000 0.928 208 K CB -0.173 32.304 32.500 -0.038 0.000 0.713 208 K HN 0.369 nan 8.250 nan 0.000 0.442 209 V N 1.385 121.312 119.914 0.022 0.000 2.358 209 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 209 V C 2.365 178.511 176.094 0.087 0.000 1.047 209 V CA 1.905 64.274 62.300 0.116 0.000 1.035 209 V CB -0.425 31.533 31.823 0.224 0.000 0.658 209 V HN 0.377 nan 8.190 nan 0.000 0.452 210 M N -0.526 119.016 119.600 -0.097 0.000 2.144 210 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 210 M C 2.373 178.535 176.300 -0.229 0.000 1.067 210 M CA 1.886 56.929 55.300 -0.429 0.000 1.095 210 M CB -0.531 31.802 32.600 -0.445 0.000 1.365 210 M HN 0.185 nan 8.290 nan 0.000 0.406 211 R N -0.246 120.182 120.500 -0.120 0.000 2.193 211 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 211 R C 2.202 178.489 176.300 -0.020 0.000 1.110 211 R CA 1.757 57.815 56.100 -0.070 0.000 0.988 211 R CB -0.701 29.565 30.300 -0.058 0.000 0.871 211 R HN 0.549 nan 8.270 nan 0.000 0.458 212 T N -1.523 113.042 114.554 0.017 0.000 3.113 212 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 212 T C 1.156 175.902 174.700 0.077 0.000 1.143 212 T CA 0.293 62.425 62.100 0.053 0.000 1.090 212 T CB -0.212 68.705 68.868 0.082 0.000 0.922 212 T HN 0.306 nan 8.240 nan 0.000 0.521 213 L N 0.208 121.478 121.223 0.079 0.000 4.179 213 L HA -0.146 4.194 4.340 -0.000 0.000 0.418 213 L C -0.474 176.529 176.870 0.223 0.000 1.168 213 L CA 0.679 55.593 54.840 0.123 0.000 0.972 213 L CB -2.845 39.255 42.059 0.069 0.000 2.005 213 L HN 0.400 nan 8.230 nan 0.000 0.935 214 T N 0.256 114.978 114.554 0.281 0.000 2.912 214 T HA 0.468 4.818 4.350 -0.000 0.000 0.326 214 T C -2.249 172.546 174.700 0.159 0.000 1.080 214 T CA -1.121 61.091 62.100 0.187 0.000 1.000 214 T CB 1.874 70.807 68.868 0.109 0.000 1.008 214 T HN -0.077 nan 8.240 nan 0.000 0.473 215 P HA 0.170 nan 4.420 nan 0.000 0.271 215 P C 1.136 178.323 177.300 -0.188 0.000 1.218 215 P CA -0.323 62.462 63.100 -0.526 0.000 0.780 215 P CB 0.685 32.032 31.700 -0.588 0.000 0.901 216 T N -1.542 112.949 114.554 -0.104 0.000 3.014 216 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 216 T C 0.236 174.820 174.700 -0.193 0.000 1.078 216 T CA 0.943 63.047 62.100 0.006 0.000 1.135 216 T CB -0.563 68.457 68.868 0.253 0.000 0.895 216 T HN 0.478 nan 8.240 nan 0.000 0.480 217 H N -0.703 118.288 119.070 -0.130 0.000 2.806 217 H HA 0.705 5.261 4.556 -0.000 0.000 0.367 217 H C -1.484 173.750 175.328 -0.156 0.000 1.136 217 H CA -0.820 55.165 56.048 -0.105 0.000 1.178 217 H CB 2.312 32.056 29.762 -0.030 0.000 1.718 217 H HN 0.019 nan 8.280 nan 0.000 0.540 218 V N 3.585 123.447 119.914 -0.085 0.000 2.447 218 V HA 0.494 4.614 4.120 -0.000 0.000 0.292 218 V C -0.672 175.253 176.094 -0.280 0.000 1.021 218 V CA -0.760 61.423 62.300 -0.194 0.000 0.850 218 V CB 1.393 33.089 31.823 -0.211 0.000 1.005 218 V HN 0.669 nan 8.190 nan 0.000 0.426 219 V N 1.347 121.097 119.914 -0.273 0.000 3.007 219 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 219 V C -1.213 174.736 176.094 -0.242 0.000 1.120 219 V CA -0.818 61.304 62.300 -0.295 0.000 0.980 219 V CB 2.402 34.187 31.823 -0.064 0.000 1.033 219 V HN 0.414 nan 8.190 nan 0.000 0.429 220 F N 1.546 121.415 119.950 -0.135 0.000 2.422 220 F HA 0.566 5.093 4.527 -0.000 0.000 0.333 220 F C 1.283 176.976 175.800 -0.178 0.000 1.095 220 F CA -0.693 57.195 58.000 -0.187 0.000 1.038 220 F CB 0.606 39.498 39.000 -0.181 0.000 1.156 220 F HN 0.939 nan 8.300 nan 0.000 0.483 221 N N 1.472 120.160 118.700 -0.019 0.000 2.727 221 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 221 N C 1.019 176.517 175.510 -0.020 0.000 1.048 221 N CA 0.613 53.616 53.050 -0.078 0.000 0.714 221 N CB -0.713 37.711 38.487 -0.106 0.000 0.959 221 N HN 1.174 nan 8.380 nan 0.000 0.544 222 G N -1.978 106.829 108.800 0.011 0.000 2.205 222 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.261 222 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.261 222 G C -0.001 174.973 174.900 0.122 0.000 0.980 222 G CA 0.755 45.916 45.100 0.101 0.000 0.632 222 G HN 1.369 nan 8.290 nan 0.000 0.533 223 A N -1.335 121.512 122.820 0.046 0.000 2.605 223 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 223 A C -0.141 177.425 177.584 -0.029 0.000 1.062 223 A CA 0.092 52.132 52.037 0.005 0.000 0.682 223 A CB 1.053 20.035 19.000 -0.030 0.000 1.278 223 A HN 1.474 nan 8.150 nan 0.000 0.410 224 V N 1.547 121.444 119.914 -0.028 0.000 2.644 224 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 224 V C 1.728 177.783 176.094 -0.065 0.000 1.053 224 V CA 2.037 64.303 62.300 -0.057 0.000 1.186 224 V CB 0.273 32.085 31.823 -0.017 0.000 0.895 224 V HN 2.486 nan 8.190 nan 0.000 0.490 225 G N 3.813 112.555 108.800 -0.097 0.000 2.168 225 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 225 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 225 G C 0.994 175.842 174.900 -0.088 0.000 0.977 225 G CA 0.564 45.603 45.100 -0.102 0.000 0.659 225 G HN 1.433 nan 8.290 nan 0.000 0.533 226 A N -0.557 122.222 122.820 -0.067 0.000 1.972 226 A HA 0.305 4.625 4.320 -0.000 0.000 0.219 226 A C 1.779 179.315 177.584 -0.080 0.000 1.169 226 A CA 1.548 53.552 52.037 -0.056 0.000 0.635 226 A CB -0.117 18.860 19.000 -0.039 0.000 0.810 226 A HN 0.932 nan 8.150 nan 0.000 0.446 227 L N 1.227 122.390 121.223 -0.099 0.000 3.084 227 L HA 0.230 4.570 4.340 -0.000 0.000 0.238 227 L C 0.320 177.083 176.870 -0.177 0.000 1.327 227 L CA -0.124 54.619 54.840 -0.161 0.000 1.094 227 L CB -0.248 41.688 42.059 -0.205 0.000 1.477 227 L HN 0.453 nan 8.230 nan 0.000 0.514 228 T N -4.336 110.129 114.554 -0.148 0.000 2.831 228 T HA 0.812 5.162 4.350 -0.000 0.000 0.287 228 T C 0.650 175.341 174.700 -0.015 0.000 1.070 228 T CA 0.007 62.027 62.100 -0.133 0.000 1.010 228 T CB 2.364 71.064 68.868 -0.281 0.000 1.264 228 T HN 0.329 nan 8.240 nan 0.000 0.532 229 G N 2.040 110.882 108.800 0.070 0.000 2.611 229 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.301 229 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.301 229 G C 0.428 175.356 174.900 0.047 0.000 1.233 229 G CA 1.099 46.237 45.100 0.063 0.000 0.993 229 G HN 1.365 nan 8.290 nan 0.000 0.553 230 D N 0.458 120.879 120.400 0.036 0.000 2.378 230 D HA 0.087 4.726 4.640 -0.000 0.000 0.227 230 D C 1.548 177.871 176.300 0.038 0.000 1.012 230 D CA 1.212 55.235 54.000 0.039 0.000 0.905 230 D CB 0.099 40.922 40.800 0.038 0.000 0.895 230 D HN 0.389 nan 8.370 nan 0.000 0.532 231 K N 0.201 120.608 120.400 0.013 0.000 2.373 231 K HA 0.369 4.689 4.320 -0.000 0.000 0.202 231 K C 0.434 176.975 176.600 -0.098 0.000 1.025 231 K CA -0.274 56.005 56.287 -0.013 0.000 1.115 231 K CB 0.780 33.267 32.500 -0.022 0.000 0.858 231 K HN 0.201 nan 8.250 nan 0.000 0.525 232 A N 1.445 124.221 122.820 -0.074 0.000 2.520 232 A HA 0.193 4.513 4.320 -0.000 0.000 0.235 232 A C 0.505 177.921 177.584 -0.280 0.000 1.065 232 A CA -0.004 51.949 52.037 -0.140 0.000 0.764 232 A CB 0.028 19.028 19.000 -0.000 0.000 1.002 232 A HN 0.236 nan 8.150 nan 0.000 0.502 233 M N 1.371 120.605 119.600 -0.611 0.000 2.226 233 M HA 0.330 4.810 4.480 -0.000 0.000 0.324 233 M C 0.712 176.769 176.300 -0.406 0.000 1.112 233 M CA 0.478 55.219 55.300 -0.932 0.000 1.176 233 M CB 0.758 32.115 32.600 -2.071 0.000 1.430 233 M HN 0.879 nan 8.290 nan 0.000 0.462 234 T N -0.718 113.813 114.554 -0.038 0.000 2.906 234 T HA 0.930 5.280 4.350 -0.000 0.000 0.295 234 T C -0.887 173.929 174.700 0.193 0.000 1.061 234 T CA -0.878 61.289 62.100 0.111 0.000 1.000 234 T CB 2.076 71.010 68.868 0.110 0.000 1.103 234 T HN 0.874 nan 8.240 nan 0.000 0.486 235 A N 0.652 123.472 122.820 -0.000 0.000 2.557 235 A HA 1.029 5.349 4.320 -0.000 0.000 0.292 235 A C -1.181 176.311 177.584 -0.153 0.000 1.139 235 A CA -0.687 51.264 52.037 -0.143 0.000 0.665 235 A CB 0.936 19.599 19.000 -0.562 0.000 1.285 235 A HN 1.851 nan 8.150 nan 0.000 0.433 236 A N -0.651 122.100 122.820 -0.116 0.000 2.469 236 A HA 0.694 5.014 4.320 -0.000 0.000 0.299 236 A C -0.553 177.035 177.584 0.007 0.000 1.098 236 A CA -0.487 51.529 52.037 -0.034 0.000 0.737 236 A CB 0.920 19.927 19.000 0.010 0.000 1.312 236 A HN 1.630 nan 8.150 nan 0.000 0.414 237 V N 1.369 121.315 119.914 0.054 0.000 2.644 237 V HA 0.359 4.479 4.120 -0.000 0.000 0.305 237 V C 1.638 177.766 176.094 0.056 0.000 1.053 237 V CA 2.171 64.522 62.300 0.084 0.000 1.186 237 V CB 0.168 32.037 31.823 0.078 0.000 0.895 237 V HN 2.213 nan 8.190 nan 0.000 0.490 238 G N 3.478 112.307 108.800 0.048 0.000 2.195 238 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 238 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 238 G C 0.195 175.110 174.900 0.025 0.000 0.984 238 G CA 0.300 45.412 45.100 0.020 0.000 0.633 238 G HN 0.774 nan 8.290 nan 0.000 0.525 239 E N 1.061 121.294 120.200 0.055 0.000 2.313 239 E HA 0.497 4.847 4.350 -0.000 0.000 0.276 239 E C 0.130 176.757 176.600 0.046 0.000 1.031 239 E CA -0.510 55.924 56.400 0.056 0.000 0.857 239 E CB 0.337 30.072 29.700 0.059 0.000 1.040 239 E HN 0.322 nan 8.360 nan 0.000 0.408 240 K N 2.928 123.317 120.400 -0.018 0.000 2.248 240 K HA 0.330 4.650 4.320 -0.000 0.000 0.281 240 K C -1.127 175.341 176.600 -0.219 0.000 1.054 240 K CA -0.596 55.579 56.287 -0.186 0.000 0.903 240 K CB 1.617 34.036 32.500 -0.135 0.000 1.077 240 K HN 0.202 nan 8.250 nan 0.000 0.474 241 V N 4.338 124.078 119.914 -0.290 0.000 2.540 241 V HA 0.295 4.415 4.120 -0.000 0.000 0.302 241 V C -0.830 175.102 176.094 -0.270 0.000 1.035 241 V CA -1.053 61.175 62.300 -0.121 0.000 0.873 241 V CB 1.668 33.609 31.823 0.197 0.000 0.992 241 V HN 0.562 nan 8.190 nan 0.000 0.428 242 L N 6.174 127.242 121.223 -0.259 0.000 2.264 242 L HA 0.612 4.952 4.340 -0.000 0.000 0.289 242 L C -0.505 176.337 176.870 -0.046 0.000 1.044 242 L CA 0.262 54.989 54.840 -0.188 0.000 0.807 242 L CB 0.941 42.721 42.059 -0.464 0.000 1.192 242 L HN 0.545 nan 8.230 nan 0.000 0.425 243 I N 6.107 126.730 120.570 0.089 0.000 2.359 243 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 243 I C -0.541 175.701 176.117 0.209 0.000 1.018 243 I CA -0.734 60.652 61.300 0.143 0.000 1.173 243 I CB 1.439 39.507 38.000 0.112 0.000 1.326 243 I HN 0.221 nan 8.210 nan 0.000 0.462 244 V N 5.817 125.841 119.914 0.185 0.000 2.498 244 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 244 V C -0.380 175.920 176.094 0.342 0.000 1.048 244 V CA -0.328 62.115 62.300 0.240 0.000 0.967 244 V CB 1.083 32.993 31.823 0.144 0.000 0.988 244 V HN 0.648 nan 8.190 nan 0.000 0.473 245 H N 2.708 121.929 119.070 0.251 0.000 2.689 245 H HA 0.648 5.204 4.556 0.000 0.000 0.346 245 H C -0.311 175.126 175.328 0.181 0.000 1.037 245 H CA -0.197 55.974 56.048 0.205 0.000 1.234 245 H CB 1.587 31.495 29.762 0.244 0.000 1.572 245 H HN 0.796 nan 8.280 nan 0.000 0.524 246 S N 4.551 120.434 115.700 0.304 0.000 2.599 246 S HA 0.490 4.960 4.470 -0.000 0.000 0.294 246 S C -1.154 173.548 174.600 0.169 0.000 1.094 246 S CA -0.936 57.403 58.200 0.231 0.000 0.931 246 S CB 2.485 65.805 63.200 0.201 0.000 1.093 246 S HN 0.614 nan 8.310 nan 0.000 0.488 247 Q N 0.449 120.305 119.800 0.093 0.000 2.406 247 Q HA 0.488 4.828 4.340 -0.000 0.000 0.244 247 Q C -0.038 175.959 176.000 -0.005 0.000 0.884 247 Q CA -0.312 55.511 55.803 0.034 0.000 0.813 247 Q CB 1.657 30.417 28.738 0.037 0.000 1.368 247 Q HN 0.977 nan 8.270 nan 0.000 0.439 248 A N 3.110 125.904 122.820 -0.043 0.000 2.169 248 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 248 A C 1.168 178.702 177.584 -0.083 0.000 1.153 248 A CA 1.475 53.467 52.037 -0.074 0.000 0.756 248 A CB 0.162 19.085 19.000 -0.129 0.000 0.813 248 A HN 0.623 nan 8.150 nan 0.000 0.471 249 N N -1.782 116.887 118.700 -0.052 0.000 2.266 249 N HA 0.146 4.886 4.740 -0.000 0.000 0.217 249 N C 0.185 175.699 175.510 0.007 0.000 1.211 249 N CA 0.028 53.060 53.050 -0.030 0.000 0.881 249 N CB 0.542 39.018 38.487 -0.018 0.000 1.153 249 N HN 0.321 nan 8.380 nan 0.000 0.489 250 R N 0.185 120.686 120.500 0.003 0.000 2.668 250 R HA 0.261 4.601 4.340 -0.000 0.000 0.272 250 R C -1.480 174.802 176.300 -0.030 0.000 1.019 250 R CA -0.639 55.469 56.100 0.015 0.000 0.894 250 R CB 0.959 31.285 30.300 0.043 0.000 1.228 250 R HN 0.023 nan 8.270 nan 0.000 0.460 251 D N 1.117 121.497 120.400 -0.034 0.000 2.419 251 D HA 0.097 4.737 4.640 -0.000 0.000 0.236 251 D C -0.144 176.056 176.300 -0.167 0.000 1.165 251 D CA 0.833 54.738 54.000 -0.159 0.000 0.882 251 D CB 1.370 42.167 40.800 -0.004 0.000 1.201 251 D HN 0.420 nan 8.370 nan 0.000 0.443 252 T N -0.480 113.870 114.554 -0.339 0.000 2.864 252 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 252 T C -1.421 173.087 174.700 -0.320 0.000 1.166 252 T CA -0.999 60.960 62.100 -0.235 0.000 1.007 252 T CB 1.050 69.829 68.868 -0.148 0.000 1.219 252 T HN 0.518 nan 8.240 nan 0.000 0.506 253 R N 1.951 122.325 120.500 -0.211 0.000 2.639 253 R HA 0.410 4.750 4.340 -0.000 0.000 0.273 253 R C -3.204 172.856 176.300 -0.399 0.000 1.732 253 R CA -1.764 54.231 56.100 -0.176 0.000 1.586 253 R CB 0.734 31.077 30.300 0.072 0.000 1.263 253 R HN 0.310 nan 8.270 nan 0.000 0.615 254 P HA 0.065 nan 4.420 nan 0.000 0.271 254 P C -1.122 175.387 177.300 -1.318 0.000 1.218 254 P CA 0.071 62.509 63.100 -1.102 0.000 0.780 254 P CB 0.496 31.439 31.700 -1.262 0.000 0.901 255 H N 1.368 119.831 119.070 -1.011 0.000 3.026 255 H HA 0.522 5.078 4.556 -0.000 0.000 0.352 255 H C -1.765 173.398 175.328 -0.276 0.000 1.090 255 H CA -0.886 54.807 56.048 -0.591 0.000 1.268 255 H CB 0.812 30.480 29.762 -0.155 0.000 1.816 255 H HN 0.180 nan 8.280 nan 0.000 0.518 256 L N 6.682 127.692 121.223 -0.355 0.000 2.262 256 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 256 L C -0.982 175.849 176.870 -0.066 0.000 1.035 256 L CA -0.213 54.633 54.840 0.011 0.000 0.820 256 L CB 0.149 42.210 42.059 0.004 0.000 1.204 256 L HN 0.638 nan 8.230 nan 0.000 0.424 257 I N 6.551 127.304 120.570 0.305 0.000 2.505 257 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 257 I C 1.366 177.615 176.117 0.220 0.000 1.104 257 I CA 0.822 62.331 61.300 0.349 0.000 1.387 257 I CB 0.230 38.438 38.000 0.346 0.000 1.404 257 I HN 0.919 nan 8.210 nan 0.000 0.528 258 G N 4.124 112.989 108.800 0.107 0.000 2.213 258 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.226 258 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.226 258 G C 0.297 175.269 174.900 0.119 0.000 0.992 258 G CA -0.220 44.896 45.100 0.026 0.000 0.632 258 G HN 0.948 nan 8.290 nan 0.000 0.511 259 G N -1.354 107.416 108.800 -0.051 0.000 3.243 259 G HA2 0.770 4.730 3.960 -0.000 0.000 0.248 259 G HA3 0.770 4.730 3.960 -0.000 0.000 0.248 259 G C -0.883 173.415 174.900 -1.004 0.000 1.267 259 G CA -0.151 44.695 45.100 -0.423 0.000 0.906 259 G HN 0.636 nan 8.290 nan 0.000 0.592 260 H N -2.559 115.986 119.070 -0.874 0.000 2.960 260 H HA 0.551 5.107 4.556 -0.000 0.000 0.323 260 H C -0.109 174.910 175.328 -0.516 0.000 1.326 260 H CA -0.199 55.581 56.048 -0.447 0.000 1.124 260 H CB 1.766 31.418 29.762 -0.184 0.000 1.853 260 H HN 0.791 nan 8.280 nan 0.000 0.536 261 G N 0.252 108.954 108.800 -0.164 0.000 2.504 261 G HA2 0.143 4.103 3.960 -0.000 0.000 0.326 261 G HA3 0.143 4.103 3.960 -0.000 0.000 0.326 261 G C -0.225 174.524 174.900 -0.252 0.000 1.073 261 G CA -0.364 44.444 45.100 -0.487 0.000 1.030 261 G HN 0.577 nan 8.290 nan 0.000 0.448 262 D N 1.213 121.576 120.400 -0.060 0.000 2.097 262 D HA -0.051 4.588 4.640 -0.000 0.000 0.195 262 D C -0.098 175.818 176.300 -0.639 0.000 0.989 262 D CA 1.549 55.407 54.000 -0.238 0.000 0.827 262 D CB 0.104 40.854 40.800 -0.083 0.000 0.966 262 D HN 0.505 nan 8.370 nan 0.000 0.456 263 Y N -0.847 119.342 120.300 -0.186 0.000 2.373 263 Y HA 0.476 5.026 4.550 -0.000 0.000 0.336 263 Y C -0.465 175.101 175.900 -0.557 0.000 0.979 263 Y CA -0.931 56.904 58.100 -0.443 0.000 1.080 263 Y CB 2.289 40.379 38.460 -0.616 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.706 122.323 119.914 -0.495 0.000 2.525 264 V HA 0.221 4.341 4.120 -0.000 0.000 0.299 264 V C -0.982 174.909 176.094 -0.340 0.000 1.034 264 V CA -1.138 60.891 62.300 -0.452 0.000 0.863 264 V CB 1.552 33.013 31.823 -0.604 0.000 0.999 264 V HN 0.785 nan 8.190 nan 0.000 0.423 265 W N 4.055 125.363 121.300 0.014 0.000 2.072 265 W HA 0.341 5.001 4.660 0.000 0.000 0.413 265 W C 1.092 177.616 176.519 0.008 0.000 0.865 265 W CA -0.279 57.092 57.345 0.043 0.000 1.579 265 W CB 0.664 30.187 29.460 0.105 0.000 1.720 265 W HN 0.830 nan 8.180 nan 0.000 0.301 266 A N 1.663 124.573 122.820 0.150 0.000 1.972 266 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 266 A C 2.112 179.784 177.584 0.147 0.000 1.169 266 A CA 2.277 54.418 52.037 0.173 0.000 0.635 266 A CB -0.552 18.560 19.000 0.187 0.000 0.810 266 A HN 0.466 nan 8.150 nan 0.000 0.446 267 T N -4.675 109.947 114.554 0.113 0.000 3.088 267 T HA 0.365 4.715 4.350 -0.000 0.000 0.259 267 T C 1.476 176.148 174.700 -0.048 0.000 1.122 267 T CA 1.156 63.285 62.100 0.047 0.000 1.095 267 T CB -0.051 68.842 68.868 0.042 0.000 0.930 267 T HN 1.690 nan 8.240 nan 0.000 0.508 268 G N 1.364 110.145 108.800 -0.031 0.000 2.179 268 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 268 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 268 G C -0.098 174.454 174.900 -0.580 0.000 0.977 268 G CA 0.087 45.043 45.100 -0.240 0.000 0.641 268 G HN 0.615 nan 8.290 nan 0.000 0.533 269 K N -0.007 120.175 120.400 -0.363 0.000 2.307 269 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 269 K C 0.613 177.096 176.600 -0.194 0.000 0.973 269 K CA -1.106 54.930 56.287 -0.419 0.000 0.846 269 K CB 0.918 33.293 32.500 -0.209 0.000 1.100 269 K HN 0.128 nan 8.250 nan 0.000 0.438 270 F N 0.663 120.546 119.950 -0.112 0.000 2.407 270 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 270 F C 1.449 177.299 175.800 0.082 0.000 1.097 270 F CA 0.282 58.192 58.000 -0.149 0.000 1.422 270 F CB 0.176 39.001 39.000 -0.293 0.000 1.067 270 F HN 0.425 nan 8.300 nan 0.000 0.539 271 N N -0.367 118.464 118.700 0.218 0.000 2.515 271 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 271 N C 0.100 175.711 175.510 0.169 0.000 1.109 271 N CA 0.576 53.732 53.050 0.176 0.000 0.903 271 N CB -0.206 38.354 38.487 0.122 0.000 0.969 271 N HN -0.002 nan 8.380 nan 0.000 0.450 272 T N 3.087 117.760 114.554 0.198 0.000 2.733 272 T HA 0.308 4.658 4.350 -0.000 0.000 0.294 272 T C -2.488 172.362 174.700 0.249 0.000 0.956 272 T CA -1.345 60.861 62.100 0.177 0.000 0.987 272 T CB 1.824 70.775 68.868 0.138 0.000 0.920 272 T HN -0.041 nan 8.240 nan 0.000 0.470 273 P HA 0.152 nan 4.420 nan 0.000 0.266 273 P C -2.339 174.965 177.300 0.007 0.000 1.195 273 P CA -1.150 62.023 63.100 0.121 0.000 0.768 273 P CB -0.290 31.447 31.700 0.062 0.000 0.838 274 P HA 0.115 nan 4.420 nan 0.000 0.275 274 P C -0.522 176.628 177.300 -0.249 0.000 1.228 274 P CA -0.006 62.798 63.100 -0.494 0.000 0.786 274 P CB 0.682 31.704 31.700 -1.130 0.000 0.927 275 D N 0.122 120.393 120.400 -0.214 0.000 2.357 275 D HA 0.241 4.881 4.640 -0.000 0.000 0.242 275 D C 0.215 176.386 176.300 -0.216 0.000 1.153 275 D CA 0.134 54.043 54.000 -0.151 0.000 0.918 275 D CB 0.742 41.488 40.800 -0.090 0.000 1.181 275 D HN 0.187 nan 8.370 nan 0.000 0.435 276 V N -2.460 117.340 119.914 -0.191 0.000 3.001 276 V HA 0.445 4.565 4.120 -0.000 0.000 0.314 276 V C -0.408 175.551 176.094 -0.225 0.000 1.099 276 V CA -0.976 61.156 62.300 -0.280 0.000 0.989 276 V CB 2.053 33.696 31.823 -0.300 0.000 1.040 276 V HN 0.495 nan 8.190 nan 0.000 0.434 277 D N 0.311 120.547 120.400 -0.274 0.000 2.772 277 D HA -0.136 4.504 4.640 -0.000 0.000 0.233 277 D C 0.204 176.446 176.300 -0.096 0.000 1.143 277 D CA 1.047 54.919 54.000 -0.214 0.000 0.700 277 D CB -0.648 40.028 40.800 -0.206 0.000 1.076 277 D HN 0.798 nan 8.370 nan 0.000 0.430 278 Q N 0.117 119.887 119.800 -0.050 0.000 2.327 278 Q HA 0.120 4.460 4.340 -0.000 0.000 0.254 278 Q C 1.783 177.945 176.000 0.270 0.000 0.952 278 Q CA 0.183 56.047 55.803 0.101 0.000 0.884 278 Q CB 0.968 29.768 28.738 0.103 0.000 1.224 278 Q HN 0.581 nan 8.270 nan 0.000 0.422 279 E N 0.841 121.209 120.200 0.280 0.000 2.075 279 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 279 E C -0.304 176.476 176.600 0.300 0.000 0.969 279 E CA 0.623 57.189 56.400 0.276 0.000 0.815 279 E CB 0.348 30.190 29.700 0.236 0.000 0.776 279 E HN 0.359 nan 8.360 nan 0.000 0.457 280 T N 1.115 115.846 114.554 0.296 0.000 3.071 280 T HA 0.370 4.720 4.350 -0.000 0.000 0.311 280 T C -1.455 173.389 174.700 0.240 0.000 1.042 280 T CA -0.879 61.294 62.100 0.123 0.000 1.028 280 T CB 0.787 69.658 68.868 0.005 0.000 1.068 280 T HN 0.362 nan 8.240 nan 0.000 0.451 281 W N 2.344 123.682 121.300 0.063 0.000 2.594 281 W HA 0.880 5.540 4.660 -0.000 0.000 0.365 281 W C -1.185 175.419 176.519 0.141 0.000 1.196 281 W CA -1.440 55.955 57.345 0.084 0.000 1.258 281 W CB 0.626 30.120 29.460 0.057 0.000 1.405 281 W HN 0.515 nan 8.180 nan 0.000 0.640 282 F N 1.935 121.994 119.950 0.182 0.000 2.539 282 F HA 0.620 5.147 4.527 0.000 0.000 0.318 282 F C -1.200 174.651 175.800 0.086 0.000 1.135 282 F CA -1.621 56.413 58.000 0.056 0.000 0.915 282 F CB 1.010 40.036 39.000 0.043 0.000 1.176 282 F HN 0.253 nan 8.300 nan 0.000 0.440 283 I N 8.337 128.536 120.570 -0.617 0.000 2.410 283 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 283 I C -2.384 173.342 176.117 -0.652 0.000 1.009 283 I CA -2.079 58.985 61.300 -0.393 0.000 1.111 283 I CB 2.027 39.920 38.000 -0.178 0.000 1.262 283 I HN 0.361 nan 8.210 nan 0.000 0.443 284 P HA 0.121 nan 4.420 nan 0.000 0.277 284 P C 0.192 177.419 177.300 -0.122 0.000 1.240 284 P CA -0.129 62.814 63.100 -0.262 0.000 0.798 284 P CB 0.760 32.475 31.700 0.025 0.000 0.979 285 G N 0.468 109.226 108.800 -0.069 0.000 2.265 285 G HA2 0.272 4.232 3.960 -0.000 0.000 0.240 285 G HA3 0.272 4.232 3.960 -0.000 0.000 0.240 285 G C 0.999 175.919 174.900 0.033 0.000 1.270 285 G CA 0.405 45.496 45.100 -0.014 0.000 0.901 285 G HN 0.915 nan 8.290 nan 0.000 0.507 286 G N -0.158 108.676 108.800 0.056 0.000 2.130 286 G HA2 0.296 4.256 3.960 -0.000 0.000 0.216 286 G HA3 0.296 4.256 3.960 -0.000 0.000 0.216 286 G C 0.281 175.314 174.900 0.222 0.000 0.999 286 G CA 0.635 45.839 45.100 0.174 0.000 0.686 286 G HN 2.129 nan 8.290 nan 0.000 0.515 287 A N -1.264 121.619 122.820 0.106 0.000 2.594 287 A HA 1.108 5.428 4.320 -0.000 0.000 0.291 287 A C -0.106 177.505 177.584 0.045 0.000 1.105 287 A CA 0.245 52.335 52.037 0.087 0.000 0.694 287 A CB 1.283 20.309 19.000 0.043 0.000 1.291 287 A HN 2.087 nan 8.150 nan 0.000 0.410 288 A N -0.376 122.450 122.820 0.010 0.000 2.356 288 A HA 0.928 5.248 4.320 -0.000 0.000 0.323 288 A C 0.180 177.770 177.584 0.009 0.000 1.119 288 A CA -0.054 51.999 52.037 0.027 0.000 0.790 288 A CB 1.465 20.457 19.000 -0.012 0.000 1.273 288 A HN 2.170 nan 8.150 nan 0.000 0.452 289 G N -1.061 107.806 108.800 0.112 0.000 2.730 289 G HA2 0.829 4.789 3.960 -0.000 0.000 0.289 289 G HA3 0.829 4.789 3.960 -0.000 0.000 0.289 289 G C -0.885 174.157 174.900 0.235 0.000 1.341 289 G CA -0.110 45.085 45.100 0.159 0.000 0.932 289 G HN 1.810 nan 8.290 nan 0.000 0.481 290 A N -1.075 121.923 122.820 0.297 0.000 2.488 290 A HA 0.912 5.232 4.320 -0.000 0.000 0.298 290 A C -0.456 177.350 177.584 0.370 0.000 1.044 290 A CA 0.037 52.291 52.037 0.362 0.000 0.693 290 A CB 1.543 20.772 19.000 0.381 0.000 1.272 290 A HN 2.135 nan 8.150 nan 0.000 0.402 291 A N 1.135 124.106 122.820 0.251 0.000 2.365 291 A HA 0.819 5.139 4.320 -0.000 0.000 0.318 291 A C -1.357 176.359 177.584 0.221 0.000 1.091 291 A CA -0.420 51.628 52.037 0.018 0.000 0.763 291 A CB 0.911 19.665 19.000 -0.411 0.000 1.248 291 A HN 1.518 nan 8.150 nan 0.000 0.442 292 F N 2.231 122.234 119.950 0.089 0.000 2.467 292 F HA 0.676 5.203 4.527 -0.000 0.000 0.336 292 F C -1.368 174.526 175.800 0.156 0.000 1.123 292 F CA -0.706 57.411 58.000 0.196 0.000 0.964 292 F CB 1.403 40.600 39.000 0.328 0.000 1.136 292 F HN 0.582 nan 8.300 nan 0.000 0.447 293 Y N 3.685 123.884 120.300 -0.169 0.000 2.457 293 Y HA 0.463 5.013 4.550 -0.000 0.000 0.343 293 Y C -0.963 174.766 175.900 -0.286 0.000 0.994 293 Y CA -1.124 56.847 58.100 -0.215 0.000 1.031 293 Y CB 1.992 40.178 38.460 -0.456 0.000 1.246 293 Y HN 0.529 nan 8.280 nan 0.000 0.449 294 T N 7.248 121.390 114.554 -0.688 0.000 2.738 294 T HA 0.347 4.697 4.350 -0.000 0.000 0.298 294 T C -0.531 173.541 174.700 -1.046 0.000 0.962 294 T CA -0.229 61.519 62.100 -0.588 0.000 0.972 294 T CB -0.479 68.256 68.868 -0.222 0.000 0.928 294 T HN 0.360 nan 8.240 nan 0.000 0.474 295 F N 2.719 122.283 119.950 -0.643 0.000 2.572 295 F HA 0.085 4.612 4.527 0.000 0.000 0.370 295 F C 1.817 177.476 175.800 -0.235 0.000 1.103 295 F CA 0.222 57.965 58.000 -0.428 0.000 1.286 295 F CB 0.747 39.619 39.000 -0.213 0.000 1.105 295 F HN 0.488 nan 8.300 nan 0.000 0.583 296 Q N 1.252 121.080 119.800 0.046 0.000 2.280 296 Q HA 0.163 4.503 4.340 -0.000 0.000 0.244 296 Q C -0.180 175.854 176.000 0.056 0.000 0.847 296 Q CA 0.388 56.207 55.803 0.027 0.000 0.945 296 Q CB 1.006 29.734 28.738 -0.016 0.000 1.115 296 Q HN 0.616 nan 8.270 nan 0.000 0.513 297 Q N 0.977 120.901 119.800 0.207 0.000 2.372 297 Q HA 0.465 4.805 4.340 -0.000 0.000 0.273 297 Q C -2.495 173.740 176.000 0.392 0.000 1.078 297 Q CA -1.808 54.088 55.803 0.155 0.000 0.806 297 Q CB 2.950 31.693 28.738 0.009 0.000 1.332 297 Q HN -0.005 nan 8.270 nan 0.000 0.435 298 P HA 0.536 nan 4.420 nan 0.000 0.278 298 P C -0.005 177.543 177.300 0.412 0.000 1.266 298 P CA 0.254 63.575 63.100 0.369 0.000 0.807 298 P CB 1.230 33.111 31.700 0.302 0.000 1.094 299 G N -0.007 108.983 108.800 0.317 0.000 2.343 299 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.562 299 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.562 299 G C -1.272 173.774 174.900 0.243 0.000 1.269 299 G CA -0.802 44.425 45.100 0.212 0.000 1.011 299 G HN 0.446 nan 8.290 nan 0.000 0.498 300 I N 0.699 121.340 120.570 0.118 0.000 2.474 300 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 300 I C -0.188 176.010 176.117 0.134 0.000 1.048 300 I CA -0.492 60.891 61.300 0.137 0.000 1.383 300 I CB 0.331 38.322 38.000 -0.015 0.000 1.412 300 I HN 0.416 nan 8.210 nan 0.000 0.531 301 Y N 3.281 123.702 120.300 0.201 0.000 2.524 301 Y HA 0.681 5.231 4.550 -0.000 0.000 0.344 301 Y C 0.370 176.461 175.900 0.317 0.000 1.012 301 Y CA -1.042 57.223 58.100 0.275 0.000 1.068 301 Y CB 1.858 40.543 38.460 0.375 0.000 1.249 301 Y HN 0.634 nan 8.280 nan 0.000 0.468 302 A N 1.877 124.987 122.820 0.484 0.000 2.325 302 A HA 0.632 4.952 4.320 -0.000 0.000 0.333 302 A C -2.118 175.795 177.584 0.549 0.000 1.155 302 A CA -0.598 51.761 52.037 0.536 0.000 0.814 302 A CB 0.534 19.821 19.000 0.478 0.000 1.206 302 A HN 0.699 nan 8.150 nan 0.000 0.482 303 Y N 2.473 123.009 120.300 0.394 0.000 2.326 303 Y HA 0.533 5.083 4.550 -0.000 0.000 0.331 303 Y C -0.442 175.631 175.900 0.288 0.000 0.962 303 Y CA -0.697 57.591 58.100 0.313 0.000 1.167 303 Y CB 1.617 40.291 38.460 0.357 0.000 1.148 303 Y HN 0.877 nan 8.280 nan 0.000 0.463 304 V N 3.112 122.911 119.914 -0.192 0.000 3.078 304 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 304 V C -0.925 175.055 176.094 -0.189 0.000 1.138 304 V CA -1.202 61.031 62.300 -0.112 0.000 1.007 304 V CB 1.957 33.637 31.823 -0.238 0.000 1.045 304 V HN 0.831 nan 8.190 nan 0.000 0.432 305 N N 1.669 120.325 118.700 -0.073 0.000 2.420 305 N HA 0.090 4.830 4.740 -0.000 0.000 0.262 305 N C 0.385 175.805 175.510 -0.151 0.000 1.144 305 N CA 0.188 53.165 53.050 -0.122 0.000 0.952 305 N CB 0.218 38.652 38.487 -0.089 0.000 1.081 305 N HN 0.958 nan 8.380 nan 0.000 0.480 306 H N 3.154 122.115 119.070 -0.182 0.000 2.607 306 H HA 0.041 4.597 4.556 0.000 0.000 0.288 306 H C -0.309 174.960 175.328 -0.098 0.000 1.058 306 H CA 0.027 55.983 56.048 -0.154 0.000 1.178 306 H CB -0.119 29.525 29.762 -0.197 0.000 1.340 306 H HN 0.518 nan 8.280 nan 0.000 0.591 307 N N 1.483 120.186 118.700 0.004 0.000 2.415 307 N HA -0.018 4.722 4.740 -0.000 0.000 0.250 307 N C 1.095 176.559 175.510 -0.078 0.000 1.127 307 N CA -0.142 52.904 53.050 -0.006 0.000 0.945 307 N CB 0.354 38.837 38.487 -0.007 0.000 1.196 307 N HN 0.347 nan 8.380 nan 0.000 0.499 308 L N 3.723 124.904 121.223 -0.070 0.000 2.275 308 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 308 L C 1.903 178.786 176.870 0.021 0.000 1.119 308 L CA 0.764 55.574 54.840 -0.051 0.000 0.790 308 L CB -0.126 41.930 42.059 -0.005 0.000 0.919 308 L HN 0.570 nan 8.230 nan 0.000 0.443 309 I N -0.280 120.287 120.570 -0.005 0.000 2.202 309 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 309 I C 2.416 178.496 176.117 -0.062 0.000 1.091 309 I CA 1.323 62.617 61.300 -0.010 0.000 1.368 309 I CB -0.353 37.639 38.000 -0.013 0.000 1.058 309 I HN 0.245 nan 8.210 nan 0.000 0.410 310 E N 1.192 121.334 120.200 -0.097 0.000 2.058 310 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 310 E C 2.379 178.829 176.600 -0.251 0.000 0.997 310 E CA 1.414 57.722 56.400 -0.153 0.000 0.801 310 E CB -0.260 29.358 29.700 -0.138 0.000 0.746 310 E HN 0.541 nan 8.360 nan 0.000 0.450 311 A N 0.569 123.195 122.820 -0.324 0.000 1.858 311 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 311 A C 1.794 178.984 177.584 -0.656 0.000 1.190 311 A CA 1.402 53.075 52.037 -0.606 0.000 0.617 311 A CB -0.548 17.948 19.000 -0.841 0.000 0.827 311 A HN 0.232 nan 8.150 nan 0.000 0.443 312 F N -1.584 118.293 119.950 -0.121 0.000 2.717 312 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 312 F C 2.319 178.069 175.800 -0.083 0.000 1.113 312 F CA 0.246 58.192 58.000 -0.091 0.000 1.319 312 F CB 0.460 39.415 39.000 -0.075 0.000 1.097 312 F HN 0.096 nan 8.300 nan 0.000 0.595 313 E N 0.209 120.436 120.200 0.045 0.000 2.201 313 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 313 E C 2.058 178.615 176.600 -0.072 0.000 0.957 313 E CA 0.724 57.120 56.400 -0.006 0.000 0.858 313 E CB 0.201 29.894 29.700 -0.012 0.000 0.816 313 E HN 0.367 nan 8.360 nan 0.000 0.475 314 L N -1.026 120.126 121.223 -0.119 0.000 2.554 314 L HA 0.282 4.622 4.340 -0.000 0.000 0.225 314 L C 1.286 178.048 176.870 -0.180 0.000 1.104 314 L CA 0.648 55.389 54.840 -0.165 0.000 0.866 314 L CB 0.460 42.423 42.059 -0.160 0.000 1.047 314 L HN 0.239 nan 8.230 nan 0.000 0.468 315 G N 0.091 108.760 108.800 -0.218 0.000 2.205 315 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.180 315 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.180 315 G C 0.409 175.036 174.900 -0.454 0.000 1.004 315 G CA -0.142 44.809 45.100 -0.250 0.000 0.670 315 G HN 0.287 nan 8.290 nan 0.000 0.496 316 A N 0.214 122.685 122.820 -0.582 0.000 3.118 316 A HA 0.855 5.175 4.320 -0.000 0.000 0.256 316 A C 0.686 177.736 177.584 -0.890 0.000 1.667 316 A CA 1.102 52.528 52.037 -1.019 0.000 1.338 316 A CB -0.620 17.938 19.000 -0.736 0.000 1.127 316 A HN 2.022 nan 8.150 nan 0.000 0.634 317 A N 0.319 122.760 122.820 -0.631 0.000 2.427 317 A HA 0.824 5.144 4.320 -0.000 0.000 0.298 317 A C -0.237 177.385 177.584 0.064 0.000 1.036 317 A CA 0.180 52.108 52.037 -0.182 0.000 0.701 317 A CB 1.095 19.873 19.000 -0.369 0.000 1.250 317 A HN 1.671 nan 8.150 nan 0.000 0.412 318 A N 1.543 124.551 122.820 0.314 0.000 2.387 318 A HA 0.894 5.214 4.320 -0.000 0.000 0.303 318 A C -0.723 176.996 177.584 0.225 0.000 1.145 318 A CA -0.554 51.583 52.037 0.167 0.000 0.801 318 A CB 0.954 20.070 19.000 0.193 0.000 1.342 318 A HN 0.958 nan 8.150 nan 0.000 0.440 319 H N -1.067 118.042 119.070 0.066 0.000 2.622 319 H HA 0.560 5.116 4.556 -0.000 0.000 0.363 319 H C -1.666 173.640 175.328 -0.036 0.000 1.151 319 H CA -0.392 55.727 56.048 0.119 0.000 1.184 319 H CB 1.883 31.702 29.762 0.095 0.000 1.643 319 H HN 0.515 nan 8.280 nan 0.000 0.531 320 F N 1.594 121.686 119.950 0.236 0.000 2.469 320 F HA 0.345 4.872 4.527 0.000 0.000 0.332 320 F C -0.022 175.853 175.800 0.125 0.000 1.103 320 F CA -0.778 57.274 58.000 0.086 0.000 0.979 320 F CB 1.499 40.508 39.000 0.016 0.000 1.137 320 F HN 0.231 nan 8.300 nan 0.000 0.463 321 K N 3.153 123.673 120.400 0.200 0.000 2.265 321 K HA 0.627 4.947 4.320 -0.000 0.000 0.267 321 K C -1.346 175.318 176.600 0.106 0.000 0.994 321 K CA -0.675 55.708 56.287 0.160 0.000 0.860 321 K CB 2.063 34.623 32.500 0.099 0.000 1.099 321 K HN 0.299 nan 8.250 nan 0.000 0.448 322 V N 2.765 122.756 119.914 0.128 0.000 2.448 322 V HA 0.266 4.386 4.120 -0.000 0.000 0.295 322 V C 0.232 176.383 176.094 0.095 0.000 1.025 322 V CA -0.874 61.443 62.300 0.028 0.000 0.859 322 V CB 1.576 33.385 31.823 -0.023 0.000 0.988 322 V HN 0.909 nan 8.190 nan 0.000 0.431 323 T N 1.286 115.874 114.554 0.056 0.000 2.918 323 T HA 0.893 5.243 4.350 -0.000 0.000 0.283 323 T C 0.305 175.058 174.700 0.088 0.000 1.001 323 T CA 0.137 62.282 62.100 0.075 0.000 1.041 323 T CB 1.721 70.622 68.868 0.055 0.000 1.028 323 T HN 1.795 nan 8.240 nan 0.000 0.511 324 G N 0.650 109.509 108.800 0.099 0.000 2.343 324 G HA2 0.130 4.090 3.960 -0.000 0.000 0.465 324 G HA3 0.130 4.090 3.960 -0.000 0.000 0.465 324 G C -1.479 173.502 174.900 0.134 0.000 1.282 324 G CA -1.104 44.056 45.100 0.101 0.000 0.996 324 G HN 0.884 nan 8.290 nan 0.000 0.521 325 E N 0.046 120.319 120.200 0.123 0.000 2.259 325 E HA 0.278 4.628 4.350 -0.000 0.000 0.281 325 E C 0.156 176.871 176.600 0.192 0.000 1.027 325 E CA -0.597 55.893 56.400 0.149 0.000 0.838 325 E CB 1.269 31.031 29.700 0.103 0.000 1.066 325 E HN 0.500 nan 8.360 nan 0.000 0.401 326 W N 3.974 125.307 121.300 0.055 0.000 2.181 326 W HA 0.064 4.724 4.660 -0.000 0.000 0.335 326 W C -0.364 176.188 176.519 0.054 0.000 1.310 326 W CA -0.055 57.325 57.345 0.059 0.000 1.226 326 W CB 0.767 30.256 29.460 0.048 0.000 1.155 326 W HN 0.427 nan 8.180 nan 0.000 0.565 327 N N 4.359 122.645 118.700 -0.691 0.000 2.558 327 N HA 0.031 4.771 4.740 -0.000 0.000 0.242 327 N C 0.249 175.444 175.510 -0.525 0.000 0.979 327 N CA -0.073 52.704 53.050 -0.455 0.000 0.931 327 N CB 0.505 38.781 38.487 -0.351 0.000 1.122 327 N HN 0.367 nan 8.380 nan 0.000 0.508 328 D N 1.386 121.733 120.400 -0.088 0.000 2.312 328 D HA -0.127 4.513 4.640 -0.000 0.000 0.211 328 D C 0.757 177.083 176.300 0.044 0.000 0.964 328 D CA 0.562 54.634 54.000 0.121 0.000 0.877 328 D CB 0.494 41.429 40.800 0.225 0.000 0.924 328 D HN 0.602 nan 8.370 nan 0.000 0.515 329 D N 0.783 121.173 120.400 -0.017 0.000 2.097 329 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 329 D C 2.307 178.590 176.300 -0.029 0.000 0.984 329 D CA 0.590 54.582 54.000 -0.014 0.000 0.826 329 D CB -0.098 40.687 40.800 -0.024 0.000 0.973 329 D HN 0.148 nan 8.370 nan 0.000 0.460 330 L N -1.054 120.115 121.223 -0.090 0.000 2.056 330 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 330 L C 1.251 178.093 176.870 -0.046 0.000 1.078 330 L CA 0.585 55.372 54.840 -0.089 0.000 0.749 330 L CB -0.062 41.900 42.059 -0.161 0.000 0.901 330 L HN 0.174 nan 8.230 nan 0.000 0.433 331 M N -1.350 118.224 119.600 -0.043 0.000 2.325 331 M HA 0.289 4.769 4.480 -0.000 0.000 0.285 331 M C -1.436 175.059 176.300 0.324 0.000 1.119 331 M CA -0.115 55.263 55.300 0.130 0.000 0.959 331 M CB 2.352 35.061 32.600 0.181 0.000 1.737 331 M HN -0.258 nan 8.290 nan 0.000 0.486 332 T N 1.477 116.191 114.554 0.267 0.000 2.923 332 T HA 0.397 4.747 4.350 -0.000 0.000 0.311 332 T C -1.420 173.373 174.700 0.155 0.000 1.183 332 T CA -0.358 61.904 62.100 0.270 0.000 1.020 332 T CB 1.899 70.892 68.868 0.208 0.000 1.165 332 T HN 0.655 nan 8.240 nan 0.000 0.482 333 S N 3.238 118.999 115.700 0.101 0.000 2.494 333 S HA 0.261 4.731 4.470 -0.000 0.000 0.312 333 S C 1.448 176.070 174.600 0.038 0.000 1.121 333 S CA -0.637 57.590 58.200 0.044 0.000 1.068 333 S CB -0.280 62.915 63.200 -0.008 0.000 1.141 333 S HN 0.545 nan 8.310 nan 0.000 0.527 334 V N 5.042 124.981 119.914 0.042 0.000 2.358 334 V HA 0.051 4.171 4.120 -0.000 0.000 0.246 334 V C 0.692 176.798 176.094 0.020 0.000 1.047 334 V CA 1.154 63.474 62.300 0.034 0.000 1.035 334 V CB -0.402 31.442 31.823 0.034 0.000 0.658 334 V HN 0.731 nan 8.190 nan 0.000 0.452 335 L N 0.085 121.317 121.223 0.015 0.000 2.446 335 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 335 L C -0.079 176.791 176.870 -0.000 0.000 0.975 335 L CA -0.485 54.359 54.840 0.006 0.000 0.848 335 L CB 1.057 43.120 42.059 0.006 0.000 1.225 335 L HN 0.033 nan 8.230 nan 0.000 0.410 336 A N 5.704 128.519 122.820 -0.009 0.000 2.425 336 A HA 0.595 4.915 4.320 -0.000 0.000 0.242 336 A C -2.218 175.358 177.584 -0.014 0.000 1.077 336 A CA -0.947 51.080 52.037 -0.017 0.000 0.781 336 A CB -0.734 18.249 19.000 -0.027 0.000 1.020 336 A HN 0.670 nan 8.150 nan 0.000 0.494 337 P HA 0.056 nan 4.420 nan 0.000 0.257 337 P C -0.402 176.890 177.300 -0.014 0.000 1.162 337 P CA 1.054 64.145 63.100 -0.015 0.000 0.762 337 P CB 0.184 31.872 31.700 -0.020 0.000 0.753 338 S N 1.460 117.154 115.700 -0.011 0.000 2.547 338 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 338 S C -0.077 174.519 174.600 -0.007 0.000 1.150 338 S CA -0.888 57.306 58.200 -0.009 0.000 0.850 338 S CB 1.131 64.326 63.200 -0.008 0.000 1.118 338 S HN 0.475 nan 8.310 nan 0.000 0.461 339 G N 1.962 110.758 108.800 -0.007 0.000 2.321 339 G HA2 0.399 4.359 3.960 -0.000 0.000 0.237 339 G HA3 0.399 4.359 3.960 -0.000 0.000 0.237 339 G C 0.544 175.441 174.900 -0.005 0.000 1.282 339 G CA 0.341 45.437 45.100 -0.006 0.000 0.886 339 G HN 1.172 nan 8.290 nan 0.000 0.528 340 T N 0.000 114.551 114.554 -0.004 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 340 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658