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 1l7k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.054 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.223 63.200 0.038 0.000 0.593 3 I N 1.926 122.523 120.570 0.046 0.000 2.509 3 I HA 0.611 4.777 4.170 -0.008 0.000 0.293 3 I C -0.578 175.560 176.117 0.036 0.000 1.020 3 I CA -0.671 60.657 61.300 0.046 0.000 1.088 3 I CB 2.072 40.103 38.000 0.051 0.000 1.267 3 I HN 0.491 nan 8.210 nan 0.000 0.430 4 K N 6.822 127.238 120.400 0.027 0.000 2.468 4 K HA 0.615 4.930 4.320 -0.008 0.000 0.252 4 K C -1.300 175.314 176.600 0.024 0.000 0.932 4 K CA -0.621 55.681 56.287 0.025 0.000 0.794 4 K CB 3.015 35.525 32.500 0.017 0.000 1.241 4 K HN 0.432 nan 8.250 nan 0.000 0.428 5 I N 3.038 123.633 120.570 0.043 0.000 2.436 5 I HA 0.466 4.631 4.170 -0.008 0.000 0.289 5 I C 0.123 176.279 176.117 0.065 0.000 1.010 5 I CA -0.818 60.517 61.300 0.058 0.000 1.098 5 I CB 1.792 39.855 38.000 0.105 0.000 1.266 5 I HN 0.580 nan 8.210 nan 0.000 0.434 6 R N 2.714 123.254 120.500 0.067 0.000 2.774 6 R HA 0.477 4.812 4.340 -0.008 0.000 0.272 6 R C -1.159 175.219 176.300 0.130 0.000 1.000 6 R CA -0.783 55.370 56.100 0.088 0.000 0.906 6 R CB 1.909 32.256 30.300 0.079 0.000 1.227 6 R HN 0.417 nan 8.270 nan 0.000 0.468 7 D N 1.209 121.691 120.400 0.137 0.000 2.417 7 D HA -0.003 4.632 4.640 -0.008 0.000 0.250 7 D C -0.419 176.028 176.300 0.244 0.000 1.166 7 D CA -0.169 53.928 54.000 0.162 0.000 0.881 7 D CB 0.525 41.392 40.800 0.112 0.000 1.164 7 D HN 0.507 nan 8.370 nan 0.000 0.467 8 F N 2.807 122.792 119.950 0.059 0.000 2.695 8 F HA 0.340 4.862 4.527 -0.008 0.000 0.303 8 F C 0.806 176.643 175.800 0.061 0.000 1.091 8 F CA 0.786 58.822 58.000 0.060 0.000 1.300 8 F CB -0.027 39.008 39.000 0.059 0.000 1.071 8 F HN 0.570 nan 8.300 nan 0.000 0.578 9 G N 0.212 109.034 108.800 0.036 0.000 2.617 9 G HA2 -0.055 3.900 3.960 -0.008 0.000 0.686 9 G HA3 -0.055 3.900 3.960 -0.008 0.000 0.686 9 G C 0.194 175.092 174.900 -0.003 0.000 1.214 9 G CA -0.601 44.470 45.100 -0.049 0.000 0.796 9 G HN 0.434 nan 8.290 nan 0.000 0.654 10 L N -0.267 120.953 121.223 -0.006 0.000 4.429 10 L HA -0.239 4.097 4.340 -0.008 0.000 0.422 10 L C 2.133 179.029 176.870 0.044 0.000 1.149 10 L CA 1.693 56.539 54.840 0.011 0.000 0.972 10 L CB -1.433 40.627 42.059 0.001 0.000 2.059 10 L HN 3.008 nan 8.230 nan 0.000 0.870 11 G N -0.930 107.907 108.800 0.062 0.000 2.175 11 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.244 11 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.244 11 G C 0.324 175.302 174.900 0.129 0.000 0.982 11 G CA 0.657 45.807 45.100 0.085 0.000 0.641 11 G HN 1.000 nan 8.290 nan 0.000 0.527 12 S N 0.060 115.850 115.700 0.150 0.000 2.617 12 S HA 0.645 5.110 4.470 -0.008 0.000 0.269 12 S C -0.477 174.274 174.600 0.253 0.000 1.292 12 S CA -0.165 58.163 58.200 0.213 0.000 1.010 12 S CB 2.099 65.444 63.200 0.241 0.000 0.944 12 S HN 0.158 nan 8.310 nan 0.000 0.536 13 D N 0.356 120.903 120.400 0.246 0.000 2.269 13 D HA 0.549 5.184 4.640 -0.008 0.000 0.244 13 D C -1.090 175.243 176.300 0.056 0.000 0.992 13 D CA -0.426 53.688 54.000 0.189 0.000 0.894 13 D CB 1.657 42.590 40.800 0.220 0.000 1.248 13 D HN 0.478 nan 8.370 nan 0.000 0.468 14 L N 2.073 123.290 121.223 -0.011 0.000 2.342 14 L HA 0.474 4.809 4.340 -0.008 0.000 0.276 14 L C -1.416 175.373 176.870 -0.136 0.000 0.997 14 L CA -0.433 54.275 54.840 -0.220 0.000 0.838 14 L CB 0.981 42.842 42.059 -0.329 0.000 1.224 14 L HN 0.243 nan 8.230 nan 0.000 0.416 15 I N 4.123 124.597 120.570 -0.160 0.000 2.307 15 I HA 0.408 4.574 4.170 -0.008 0.000 0.289 15 I C -0.075 175.979 176.117 -0.104 0.000 1.021 15 I CA 0.321 61.564 61.300 -0.095 0.000 1.224 15 I CB 1.374 39.309 38.000 -0.108 0.000 1.376 15 I HN 0.524 nan 8.210 nan 0.000 0.470 16 S N 7.147 122.797 115.700 -0.085 0.000 2.454 16 S HA 0.721 5.187 4.470 -0.008 0.000 0.306 16 S C -0.386 174.187 174.600 -0.046 0.000 1.100 16 S CA -0.711 57.419 58.200 -0.117 0.000 1.087 16 S CB 1.048 64.185 63.200 -0.104 0.000 1.019 16 S HN 0.338 nan 8.310 nan 0.000 0.480 17 L N 2.474 123.662 121.223 -0.059 0.000 2.341 17 L HA 0.633 4.968 4.340 -0.008 0.000 0.278 17 L C -0.341 176.592 176.870 0.106 0.000 1.005 17 L CA -0.654 54.223 54.840 0.062 0.000 0.818 17 L CB 1.767 43.931 42.059 0.174 0.000 1.259 17 L HN 0.459 nan 8.230 nan 0.000 0.418 18 T N 1.769 116.409 114.554 0.142 0.000 2.809 18 T HA 0.320 4.665 4.350 -0.008 0.000 0.284 18 T C -0.198 174.607 174.700 0.175 0.000 0.992 18 T CA -0.769 61.430 62.100 0.166 0.000 0.957 18 T CB 1.303 70.226 68.868 0.091 0.000 0.942 18 T HN 0.702 nan 8.240 nan 0.000 0.439 19 N N 2.290 121.121 118.700 0.218 0.000 2.476 19 N HA 0.318 5.053 4.740 -0.008 0.000 0.287 19 N C 0.980 176.519 175.510 0.049 0.000 1.262 19 N CA -0.816 52.281 53.050 0.077 0.000 0.980 19 N CB 0.650 39.075 38.487 -0.102 0.000 1.163 19 N HN 0.248 nan 8.380 nan 0.000 0.592 20 K N -0.769 119.634 120.400 0.005 0.000 2.152 20 K HA -0.051 4.264 4.320 -0.008 0.000 0.206 20 K C 1.622 178.236 176.600 0.022 0.000 1.048 20 K CA 1.861 58.154 56.287 0.010 0.000 0.933 20 K CB -0.438 32.058 32.500 -0.007 0.000 0.721 20 K HN 0.653 nan 8.250 nan 0.000 0.447 21 A N -0.306 122.530 122.820 0.027 0.000 2.168 21 A HA 0.129 4.444 4.320 -0.008 0.000 0.215 21 A C 1.520 179.142 177.584 0.064 0.000 1.152 21 A CA 1.104 53.167 52.037 0.042 0.000 0.716 21 A CB -0.391 18.636 19.000 0.045 0.000 0.794 21 A HN 0.432 nan 8.150 nan 0.000 0.465 22 G N -1.942 106.908 108.800 0.083 0.000 2.175 22 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.244 22 G HA3 -0.197 3.759 3.960 -0.008 0.000 0.244 22 G C 0.191 175.165 174.900 0.123 0.000 0.982 22 G CA 0.070 45.221 45.100 0.084 0.000 0.641 22 G HN 0.785 nan 8.290 nan 0.000 0.527 23 V N 1.360 121.396 119.914 0.203 0.000 2.614 23 V HA 0.541 4.656 4.120 -0.008 0.000 0.291 23 V C 0.824 177.100 176.094 0.302 0.000 1.049 23 V CA 0.624 63.093 62.300 0.281 0.000 1.038 23 V CB 1.495 33.602 31.823 0.473 0.000 0.980 23 V HN 0.287 nan 8.190 nan 0.000 0.481 24 T N 6.163 120.816 114.554 0.165 0.000 2.797 24 T HA 0.651 4.997 4.350 -0.008 0.000 0.279 24 T C -0.519 174.109 174.700 -0.120 0.000 0.991 24 T CA -0.151 61.970 62.100 0.035 0.000 0.979 24 T CB 1.128 69.999 68.868 0.004 0.000 0.943 24 T HN 0.545 nan 8.240 nan 0.000 0.444 25 I N 3.029 123.342 120.570 -0.429 0.000 2.582 25 I HA 0.631 4.796 4.170 -0.008 0.000 0.292 25 I C -0.732 174.882 176.117 -0.838 0.000 1.066 25 I CA -0.403 60.389 61.300 -0.847 0.000 1.053 25 I CB 1.615 38.661 38.000 -1.590 0.000 1.241 25 I HN 0.747 nan 8.210 nan 0.000 0.421 26 S N 5.537 120.640 115.700 -0.995 0.000 2.549 26 S HA 0.756 5.222 4.470 -0.008 0.000 0.280 26 S C -1.125 172.793 174.600 -1.137 0.000 1.109 26 S CA -0.604 57.083 58.200 -0.855 0.000 0.905 26 S CB 1.633 64.549 63.200 -0.473 0.000 1.081 26 S HN 0.416 nan 8.310 nan 0.000 0.477 27 F N 0.225 119.929 119.950 -0.410 0.000 2.620 27 F HA 0.810 5.332 4.527 -0.008 0.000 0.320 27 F C 0.535 176.105 175.800 -0.382 0.000 1.069 27 F CA -0.779 56.965 58.000 -0.425 0.000 0.953 27 F CB 2.294 41.100 39.000 -0.323 0.000 1.322 27 F HN 0.694 nan 8.300 nan 0.000 0.479 28 T N 0.071 114.519 114.554 -0.176 0.000 2.900 28 T HA 0.229 4.574 4.350 -0.008 0.000 0.295 28 T C 0.425 175.035 174.700 -0.150 0.000 1.044 28 T CA -0.775 61.217 62.100 -0.180 0.000 0.995 28 T CB 0.897 69.638 68.868 -0.211 0.000 1.072 28 T HN 0.705 nan 8.240 nan 0.000 0.473 29 N N 3.327 122.070 118.700 0.071 0.000 2.494 29 N HA -0.014 4.721 4.740 -0.008 0.000 0.182 29 N C 0.669 176.232 175.510 0.089 0.000 1.076 29 N CA 0.032 53.210 53.050 0.214 0.000 0.908 29 N CB -0.451 38.366 38.487 0.550 0.000 0.967 29 N HN 0.461 nan 8.380 nan 0.000 0.449 30 L N 1.342 122.593 121.223 0.047 0.000 2.536 30 L HA 0.360 4.695 4.340 -0.008 0.000 0.282 30 L C 0.972 177.796 176.870 -0.077 0.000 1.147 30 L CA 0.752 55.627 54.840 0.059 0.000 0.936 30 L CB -0.563 41.538 42.059 0.070 0.000 1.279 30 L HN 0.452 nan 8.230 nan 0.000 0.461 31 G N 3.630 112.426 108.800 -0.006 0.000 2.137 31 G HA2 -0.072 3.883 3.960 -0.008 0.000 0.237 31 G HA3 -0.072 3.883 3.960 -0.008 0.000 0.237 31 G C 0.708 175.227 174.900 -0.634 0.000 1.002 31 G CA -0.005 45.025 45.100 -0.117 0.000 0.702 31 G HN 2.007 nan 8.290 nan 0.000 0.515 32 A N -1.004 121.099 122.820 -1.195 0.000 2.261 32 A HA 0.016 4.332 4.320 -0.008 0.000 0.282 32 A C 0.868 177.927 177.584 -0.875 0.000 1.403 32 A CA 2.652 53.662 52.037 -1.712 0.000 0.753 32 A CB -1.342 16.433 19.000 -2.042 0.000 1.125 32 A HN 2.362 nan 8.150 nan 0.000 0.358 33 R N 0.385 120.491 120.500 -0.657 0.000 2.803 33 R HA 0.828 5.164 4.340 -0.008 0.000 0.276 33 R C -0.224 175.903 176.300 -0.288 0.000 0.978 33 R CA -0.913 54.971 56.100 -0.360 0.000 0.939 33 R CB 1.231 31.348 30.300 -0.305 0.000 1.179 33 R HN 0.745 nan 8.270 nan 0.000 0.472 34 I N 3.989 124.424 120.570 -0.225 0.000 2.371 34 I HA 0.085 4.251 4.170 -0.008 0.000 0.290 34 I C -0.040 175.857 176.117 -0.366 0.000 1.028 34 I CA -0.356 60.702 61.300 -0.404 0.000 1.345 34 I CB 1.543 39.152 38.000 -0.652 0.000 1.407 34 I HN 0.644 nan 8.210 nan 0.000 0.501 35 V N 5.791 125.429 119.914 -0.459 0.000 2.922 35 V HA 0.195 4.310 4.120 -0.008 0.000 0.242 35 V C 0.148 176.119 176.094 -0.206 0.000 1.094 35 V CA 0.753 62.906 62.300 -0.246 0.000 1.106 35 V CB -0.161 31.470 31.823 -0.321 0.000 0.799 35 V HN 0.827 nan 8.190 nan 0.000 0.474 36 D N -2.732 117.458 120.400 -0.351 0.000 2.622 36 D HA 0.365 5.000 4.640 -0.008 0.000 0.255 36 D C -2.389 173.782 176.300 -0.216 0.000 1.246 36 D CA -0.393 53.492 54.000 -0.192 0.000 0.795 36 D CB 2.055 42.806 40.800 -0.083 0.000 1.369 36 D HN -0.074 nan 8.370 nan 0.000 0.425 37 W N 3.020 124.171 121.300 -0.247 0.000 3.089 37 W HA 0.403 5.059 4.660 -0.008 0.000 0.333 37 W C -1.616 174.857 176.519 -0.076 0.000 1.053 37 W CA -0.493 56.691 57.345 -0.269 0.000 1.257 37 W CB 0.706 29.987 29.460 -0.299 0.000 1.281 37 W HN 0.409 nan 8.180 nan 0.000 0.427 38 Q N 3.745 123.623 119.800 0.130 0.000 2.423 38 Q HA 0.641 4.976 4.340 -0.008 0.000 0.278 38 Q C -1.313 174.666 176.000 -0.035 0.000 1.097 38 Q CA -1.278 54.518 55.803 -0.012 0.000 0.809 38 Q CB 3.853 32.557 28.738 -0.057 0.000 1.391 38 Q HN 0.334 nan 8.270 nan 0.000 0.428 39 K N 1.402 121.751 120.400 -0.084 0.000 2.565 39 K HA 0.172 4.487 4.320 -0.008 0.000 0.249 39 K C -1.258 175.303 176.600 -0.066 0.000 0.958 39 K CA -0.366 55.887 56.287 -0.057 0.000 0.806 39 K CB 0.956 33.411 32.500 -0.075 0.000 1.194 39 K HN 0.668 nan 8.250 nan 0.000 0.434 40 D N 3.312 123.685 120.400 -0.045 0.000 2.723 40 D HA -0.183 4.452 4.640 -0.008 0.000 0.236 40 D C 0.558 176.812 176.300 -0.075 0.000 1.138 40 D CA 1.745 55.716 54.000 -0.048 0.000 0.676 40 D CB -1.258 39.518 40.800 -0.040 0.000 1.069 40 D HN 1.118 nan 8.370 nan 0.000 0.430 41 G N -0.296 108.443 108.800 -0.101 0.000 2.153 41 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.252 41 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.252 41 G C 0.229 174.986 174.900 -0.239 0.000 0.994 41 G CA 0.847 45.852 45.100 -0.157 0.000 0.698 41 G HN 0.591 nan 8.290 nan 0.000 0.521 42 K N 0.562 120.836 120.400 -0.210 0.000 2.244 42 K HA 0.532 4.847 4.320 -0.008 0.000 0.260 42 K C 0.094 176.572 176.600 -0.204 0.000 0.951 42 K CA -0.924 55.238 56.287 -0.207 0.000 0.826 42 K CB 0.577 33.012 32.500 -0.107 0.000 1.108 42 K HN 0.220 nan 8.250 nan 0.000 0.433 43 H N 4.687 123.738 119.070 -0.032 0.000 2.683 43 H HA 0.098 4.650 4.556 -0.008 0.000 0.339 43 H C 0.719 176.046 175.328 -0.002 0.000 1.081 43 H CA 0.157 56.197 56.048 -0.014 0.000 1.432 43 H CB 1.026 30.801 29.762 0.022 0.000 1.462 43 H HN 0.575 nan 8.280 nan 0.000 0.557 44 L N 3.397 124.694 121.223 0.123 0.000 2.513 44 L HA 0.193 4.529 4.340 -0.008 0.000 0.222 44 L C 0.829 177.825 176.870 0.211 0.000 1.096 44 L CA 0.417 55.316 54.840 0.098 0.000 0.857 44 L CB 0.207 42.206 42.059 -0.099 0.000 1.026 44 L HN 0.456 nan 8.230 nan 0.000 0.469 45 I N -3.299 117.361 120.570 0.150 0.000 3.108 45 I HA 0.441 4.606 4.170 -0.008 0.000 0.312 45 I C -0.721 175.380 176.117 -0.027 0.000 1.095 45 I CA -0.982 60.340 61.300 0.036 0.000 1.000 45 I CB 1.657 39.615 38.000 -0.069 0.000 1.229 45 I HN -0.261 nan 8.210 nan 0.000 0.454 46 L N 1.925 123.081 121.223 -0.111 0.000 2.357 46 L HA 0.884 5.219 4.340 -0.008 0.000 0.273 46 L C 0.368 177.145 176.870 -0.155 0.000 1.080 46 L CA -0.347 54.334 54.840 -0.265 0.000 0.803 46 L CB 1.070 42.747 42.059 -0.637 0.000 1.174 46 L HN 0.992 nan 8.230 nan 0.000 0.443 47 G N 1.377 110.075 108.800 -0.170 0.000 2.489 47 G HA2 0.487 4.442 3.960 -0.008 0.000 0.291 47 G HA3 0.487 4.442 3.960 -0.008 0.000 0.291 47 G C -1.535 173.080 174.900 -0.475 0.000 1.487 47 G CA -0.654 44.321 45.100 -0.209 0.000 0.795 47 G HN 0.297 nan 8.290 nan 0.000 0.513 48 F N -0.539 119.301 119.950 -0.184 0.000 2.461 48 F HA 0.430 4.952 4.527 -0.008 0.000 0.337 48 F C 1.011 176.882 175.800 0.118 0.000 1.079 48 F CA -0.874 56.922 58.000 -0.339 0.000 1.032 48 F CB 1.550 40.101 39.000 -0.748 0.000 1.327 48 F HN 0.320 nan 8.300 nan 0.000 0.491 49 D N -0.340 120.238 120.400 0.297 0.000 2.349 49 D HA 0.081 4.716 4.640 -0.008 0.000 0.214 49 D C -0.145 176.232 176.300 0.128 0.000 1.063 49 D CA 0.562 54.749 54.000 0.311 0.000 0.847 49 D CB 0.451 41.393 40.800 0.237 0.000 0.933 49 D HN 0.412 nan 8.370 nan 0.000 0.513 50 S N -1.519 114.057 115.700 -0.207 0.000 2.595 50 S HA 0.525 4.990 4.470 -0.008 0.000 0.270 50 S C 0.691 174.820 174.600 -0.786 0.000 1.145 50 S CA -0.304 57.321 58.200 -0.959 0.000 0.825 50 S CB 1.612 64.526 63.200 -0.476 0.000 1.107 50 S HN -0.111 nan 8.310 nan 0.000 0.461 51 A N 1.530 123.794 122.820 -0.926 0.000 1.883 51 A HA -0.034 4.281 4.320 -0.008 0.000 0.217 51 A C 1.962 179.501 177.584 -0.075 0.000 1.186 51 A CA 1.934 53.839 52.037 -0.220 0.000 0.624 51 A CB -1.076 17.860 19.000 -0.105 0.000 0.822 51 A HN 0.863 nan 8.150 nan 0.000 0.444 52 K N -0.357 119.940 120.400 -0.172 0.000 2.160 52 K HA -0.195 4.120 4.320 -0.008 0.000 0.206 52 K C 1.959 178.433 176.600 -0.211 0.000 1.047 52 K CA 1.728 57.923 56.287 -0.153 0.000 0.930 52 K CB -0.157 32.244 32.500 -0.166 0.000 0.720 52 K HN 0.665 nan 8.250 nan 0.000 0.450 53 E N -0.643 119.367 120.200 -0.318 0.000 2.077 53 E HA -0.201 4.144 4.350 -0.008 0.000 0.193 53 E C 1.814 177.996 176.600 -0.696 0.000 0.989 53 E CA 1.301 57.316 56.400 -0.643 0.000 0.800 53 E CB -0.111 29.047 29.700 -0.902 0.000 0.746 53 E HN 0.401 nan 8.360 nan 0.000 0.452 54 Y N 0.766 120.939 120.300 -0.211 0.000 2.181 54 Y HA -0.169 4.376 4.550 -0.008 0.000 0.288 54 Y C 2.204 178.058 175.900 -0.076 0.000 1.146 54 Y CA 0.878 58.994 58.100 0.026 0.000 1.164 54 Y CB -0.054 38.508 38.460 0.170 0.000 0.982 54 Y HN 0.007 nan 8.280 nan 0.000 0.515 55 L N -0.611 120.637 121.223 0.041 0.000 2.217 55 L HA -0.139 4.196 4.340 -0.008 0.000 0.211 55 L C 1.758 178.573 176.870 -0.091 0.000 1.107 55 L CA 1.245 56.070 54.840 -0.025 0.000 0.783 55 L CB -0.298 41.741 42.059 -0.034 0.000 0.919 55 L HN 0.294 nan 8.230 nan 0.000 0.442 56 E N -0.240 119.859 120.200 -0.168 0.000 2.216 56 E HA -0.054 4.291 4.350 -0.008 0.000 0.192 56 E C 1.909 178.376 176.600 -0.222 0.000 0.973 56 E CA 0.405 56.693 56.400 -0.187 0.000 0.851 56 E CB 0.362 29.938 29.700 -0.207 0.000 0.804 56 E HN 0.401 nan 8.360 nan 0.000 0.477 57 K N -0.051 120.148 120.400 -0.336 0.000 2.108 57 K HA 0.050 4.366 4.320 -0.008 0.000 0.204 57 K C 0.094 176.602 176.600 -0.153 0.000 1.036 57 K CA 0.687 56.771 56.287 -0.338 0.000 0.965 57 K CB 0.505 32.607 32.500 -0.663 0.000 0.804 57 K HN -0.116 nan 8.250 nan 0.000 0.454 58 D N -1.362 119.016 120.400 -0.037 0.000 2.484 58 D HA 0.198 4.833 4.640 -0.008 0.000 0.206 58 D C -0.852 175.599 176.300 0.252 0.000 1.322 58 D CA -0.256 53.811 54.000 0.112 0.000 0.913 58 D CB 1.475 42.371 40.800 0.160 0.000 1.559 58 D HN 0.083 nan 8.370 nan 0.000 0.565 59 A N 3.080 125.959 122.820 0.097 0.000 2.238 59 A HA 0.057 4.372 4.320 -0.008 0.000 0.208 59 A C 1.001 178.667 177.584 0.136 0.000 1.177 59 A CA 0.599 52.722 52.037 0.145 0.000 0.804 59 A CB -0.428 18.583 19.000 0.018 0.000 0.823 59 A HN 0.640 nan 8.150 nan 0.000 0.482 60 Y N 0.340 120.775 120.300 0.225 0.000 2.314 60 Y HA 0.057 4.602 4.550 -0.009 0.000 0.294 60 Y C -1.347 174.623 175.900 0.116 0.000 1.119 60 Y CA -0.481 57.616 58.100 -0.006 0.000 1.179 60 Y CB -0.966 37.289 38.460 -0.341 0.000 1.025 60 Y HN 0.153 nan 8.280 nan 0.000 0.541 61 P HA -0.015 nan 4.420 nan 0.000 0.256 61 P C 0.835 178.358 177.300 0.372 0.000 1.173 61 P CA 2.085 65.531 63.100 0.577 0.000 0.768 61 P CB 0.202 32.203 31.700 0.501 0.000 0.758 62 G N 2.276 111.246 108.800 0.283 0.000 2.212 62 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.266 62 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.266 62 G C 0.478 175.431 174.900 0.088 0.000 0.978 62 G CA 0.117 45.291 45.100 0.124 0.000 0.632 62 G HN 0.859 nan 8.290 nan 0.000 0.537 63 A N -0.152 122.738 122.820 0.116 0.000 2.332 63 A HA 0.694 5.009 4.320 -0.008 0.000 0.258 63 A C 0.676 178.324 177.584 0.106 0.000 1.087 63 A CA 0.936 53.014 52.037 0.068 0.000 0.802 63 A CB 0.447 19.521 19.000 0.122 0.000 1.042 63 A HN 0.697 nan 8.150 nan 0.000 0.489 64 T N 1.541 116.119 114.554 0.041 0.000 2.729 64 T HA 0.457 4.802 4.350 -0.008 0.000 0.296 64 T C 0.070 174.849 174.700 0.131 0.000 0.928 64 T CA -0.012 62.140 62.100 0.086 0.000 1.045 64 T CB -0.059 68.771 68.868 -0.064 0.000 0.902 64 T HN 1.003 nan 8.240 nan 0.000 0.500 65 V N 1.535 121.490 119.914 0.069 0.000 2.581 65 V HA 1.086 5.201 4.120 -0.008 0.000 0.303 65 V C 0.282 176.359 176.094 -0.029 0.000 1.041 65 V CA -0.390 61.909 62.300 -0.003 0.000 0.907 65 V CB 1.277 32.938 31.823 -0.270 0.000 0.994 65 V HN 1.036 nan 8.190 nan 0.000 0.442 66 G N 3.318 112.122 108.800 0.007 0.000 2.335 66 G HA2 0.443 4.398 3.960 -0.008 0.000 0.291 66 G HA3 0.443 4.398 3.960 -0.008 0.000 0.291 66 G C -2.871 171.965 174.900 -0.105 0.000 1.261 66 G CA 0.111 45.136 45.100 -0.125 0.000 0.871 66 G HN 0.445 nan 8.290 nan 0.000 0.491 67 P HA 0.067 nan 4.420 nan 0.000 0.221 67 P C 0.904 177.898 177.300 -0.509 0.000 1.145 67 P CA 1.770 64.582 63.100 -0.480 0.000 0.795 67 P CB -0.094 31.342 31.700 -0.440 0.000 0.775 68 T N -2.954 111.477 114.554 -0.205 0.000 2.792 68 T HA 0.746 5.091 4.350 -0.008 0.000 0.280 68 T C -0.278 174.412 174.700 -0.016 0.000 0.990 68 T CA -1.057 60.986 62.100 -0.095 0.000 0.960 68 T CB 1.926 70.843 68.868 0.082 0.000 0.939 68 T HN 0.040 nan 8.240 nan 0.000 0.439 69 A N 2.569 125.365 122.820 -0.040 0.000 2.327 69 A HA 0.926 5.241 4.320 -0.008 0.000 0.283 69 A C 1.053 178.709 177.584 0.120 0.000 1.127 69 A CA 0.259 52.348 52.037 0.087 0.000 0.810 69 A CB -0.322 18.668 19.000 -0.017 0.000 1.066 69 A HN 2.277 nan 8.150 nan 0.000 0.492 70 G N 1.263 110.184 108.800 0.202 0.000 2.549 70 G HA2 -0.034 3.921 3.960 -0.008 0.000 0.404 70 G HA3 -0.034 3.921 3.960 -0.008 0.000 0.404 70 G C -0.606 174.190 174.900 -0.173 0.000 1.292 70 G CA -0.645 44.415 45.100 -0.068 0.000 0.935 70 G HN 0.956 nan 8.290 nan 0.000 0.512 71 R N -0.739 119.663 120.500 -0.164 0.000 2.312 71 R HA 0.623 4.958 4.340 -0.008 0.000 0.311 71 R C -0.191 176.063 176.300 -0.076 0.000 1.004 71 R CA -0.561 55.456 56.100 -0.138 0.000 0.902 71 R CB 1.287 31.500 30.300 -0.145 0.000 1.073 71 R HN 0.416 nan 8.270 nan 0.000 0.457 72 I N 2.817 123.355 120.570 -0.053 0.000 2.355 72 I HA 0.164 4.329 4.170 -0.008 0.000 0.288 72 I C 0.272 176.369 176.117 -0.034 0.000 0.999 72 I CA -0.684 60.597 61.300 -0.032 0.000 1.163 72 I CB 1.531 39.523 38.000 -0.014 0.000 1.316 72 I HN 0.384 nan 8.210 nan 0.000 0.454 73 K N 6.707 127.087 120.400 -0.034 0.000 2.466 73 K HA -0.104 4.211 4.320 -0.008 0.000 0.278 73 K C 0.059 176.645 176.600 -0.023 0.000 1.048 73 K CA 0.587 56.856 56.287 -0.030 0.000 1.088 73 K CB 0.220 32.703 32.500 -0.029 0.000 0.884 73 K HN 0.620 nan 8.250 nan 0.000 0.478 74 D N 3.053 123.440 120.400 -0.022 0.000 3.039 74 D HA -0.208 4.427 4.640 -0.008 0.000 0.222 74 D C 0.655 176.944 176.300 -0.018 0.000 1.179 74 D CA 1.531 55.520 54.000 -0.018 0.000 0.880 74 D CB -1.322 39.468 40.800 -0.016 0.000 1.115 74 D HN 1.043 nan 8.370 nan 0.000 0.416 75 G N -0.177 108.610 108.800 -0.022 0.000 2.203 75 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.263 75 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.263 75 G C 0.212 175.091 174.900 -0.034 0.000 1.012 75 G CA 0.617 45.699 45.100 -0.029 0.000 0.749 75 G HN 0.511 nan 8.290 nan 0.000 0.512 76 L N 0.666 121.876 121.223 -0.021 0.000 2.272 76 L HA 0.688 5.024 4.340 -0.008 0.000 0.289 76 L C 0.522 177.393 176.870 0.002 0.000 1.032 76 L CA -1.038 53.797 54.840 -0.008 0.000 0.810 76 L CB 1.583 43.639 42.059 -0.005 0.000 1.205 76 L HN 0.280 nan 8.230 nan 0.000 0.422 77 V N 1.198 121.126 119.914 0.023 0.000 2.914 77 V HA 0.591 4.706 4.120 -0.008 0.000 0.314 77 V C -0.787 175.364 176.094 0.094 0.000 1.084 77 V CA -1.048 61.274 62.300 0.037 0.000 0.963 77 V CB 2.007 33.835 31.823 0.007 0.000 1.025 77 V HN 0.644 nan 8.190 nan 0.000 0.432 78 K N 2.584 123.033 120.400 0.081 0.000 2.235 78 K HA 0.764 5.079 4.320 -0.008 0.000 0.266 78 K C -1.390 175.281 176.600 0.118 0.000 0.980 78 K CA -0.542 55.812 56.287 0.112 0.000 0.849 78 K CB 1.667 34.207 32.500 0.066 0.000 1.098 78 K HN 0.770 nan 8.250 nan 0.000 0.445 79 I N 2.516 123.204 120.570 0.196 0.000 2.439 79 I HA 0.094 4.259 4.170 -0.008 0.000 0.285 79 I C -0.117 176.092 176.117 0.152 0.000 1.021 79 I CA -0.441 60.927 61.300 0.114 0.000 1.091 79 I CB 1.996 39.955 38.000 -0.067 0.000 1.242 79 I HN 0.667 nan 8.210 nan 0.000 0.439 80 S N 4.633 120.385 115.700 0.087 0.000 3.614 80 S HA -0.217 4.248 4.470 -0.008 0.000 0.360 80 S C 1.223 175.869 174.600 0.076 0.000 1.023 80 S CA 0.997 59.242 58.200 0.075 0.000 1.114 80 S CB -1.061 62.181 63.200 0.070 0.000 0.907 80 S HN 1.351 nan 8.310 nan 0.000 0.470 81 G N -0.136 108.707 108.800 0.071 0.000 2.179 81 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.260 81 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.260 81 G C -0.121 174.809 174.900 0.051 0.000 0.977 81 G CA 0.875 46.006 45.100 0.052 0.000 0.641 81 G HN 0.759 nan 8.290 nan 0.000 0.533 82 K N 0.702 121.156 120.400 0.090 0.000 2.156 82 K HA 0.443 4.758 4.320 -0.008 0.000 0.254 82 K C -0.944 175.683 176.600 0.045 0.000 0.950 82 K CA -0.837 55.466 56.287 0.026 0.000 0.849 82 K CB 0.735 33.225 32.500 -0.017 0.000 1.100 82 K HN 0.033 nan 8.250 nan 0.000 0.434 83 D N 2.276 122.630 120.400 -0.076 0.000 2.304 83 D HA 0.174 4.809 4.640 -0.008 0.000 0.250 83 D C -1.006 175.186 176.300 -0.179 0.000 1.107 83 D CA 0.385 54.359 54.000 -0.044 0.000 0.885 83 D CB 0.616 41.383 40.800 -0.055 0.000 1.192 83 D HN 0.325 nan 8.370 nan 0.000 0.436 84 Y N 0.853 121.128 120.300 -0.042 0.000 2.406 84 Y HA 0.402 4.951 4.550 -0.002 0.000 0.340 84 Y C 0.013 175.864 175.900 -0.082 0.000 0.975 84 Y CA -0.869 57.195 58.100 -0.060 0.000 1.056 84 Y CB 1.406 39.822 38.460 -0.073 0.000 1.210 84 Y HN 0.137 nan 8.280 nan 0.000 0.448 85 I N 4.887 125.486 120.570 0.049 0.000 2.312 85 I HA 0.313 4.478 4.170 -0.008 0.000 0.290 85 I C -0.479 175.617 176.117 -0.035 0.000 1.008 85 I CA -0.188 61.109 61.300 -0.005 0.000 1.226 85 I CB 0.518 38.508 38.000 -0.016 0.000 1.371 85 I HN 0.364 nan 8.210 nan 0.000 0.468 86 L N 4.971 126.136 121.223 -0.096 0.000 2.456 86 L HA 0.309 4.644 4.340 -0.008 0.000 0.257 86 L C 0.980 177.819 176.870 -0.052 0.000 1.162 86 L CA -0.670 54.073 54.840 -0.163 0.000 0.808 86 L CB 0.281 42.152 42.059 -0.314 0.000 1.136 86 L HN 0.635 nan 8.230 nan 0.000 0.466 87 N N 1.403 120.099 118.700 -0.006 0.000 2.412 87 N HA -0.056 4.679 4.740 -0.008 0.000 0.258 87 N C -0.976 174.559 175.510 0.041 0.000 1.236 87 N CA 0.199 53.274 53.050 0.042 0.000 0.882 87 N CB 0.578 39.119 38.487 0.090 0.000 1.066 87 N HN 0.534 nan 8.380 nan 0.000 0.465 88 Q N 2.155 121.974 119.800 0.032 0.000 2.340 88 Q HA 0.184 4.520 4.340 -0.008 0.000 0.259 88 Q C 0.125 176.149 176.000 0.039 0.000 0.964 88 Q CA -0.646 55.173 55.803 0.027 0.000 0.900 88 Q CB 0.864 29.609 28.738 0.012 0.000 1.228 88 Q HN 0.646 nan 8.270 nan 0.000 0.449 89 N N 1.629 120.358 118.700 0.048 0.000 2.170 89 N HA 0.005 4.740 4.740 -0.008 0.000 0.222 89 N C -0.549 174.990 175.510 0.050 0.000 1.218 89 N CA -0.077 53.010 53.050 0.062 0.000 0.889 89 N CB 0.879 39.427 38.487 0.101 0.000 1.083 89 N HN 0.508 nan 8.380 nan 0.000 0.520 90 E N 0.687 120.903 120.200 0.025 0.000 2.923 90 E HA 0.405 4.751 4.350 -0.008 0.000 0.266 90 E C 0.108 176.710 176.600 0.004 0.000 1.157 90 E CA -0.148 56.261 56.400 0.014 0.000 0.795 90 E CB 0.170 29.863 29.700 -0.012 0.000 1.454 90 E HN 0.303 nan 8.360 nan 0.000 0.386 91 G N 4.431 113.237 108.800 0.011 0.000 2.566 91 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.280 91 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.280 91 G C -1.654 173.248 174.900 0.003 0.000 1.225 91 G CA 0.070 45.174 45.100 0.005 0.000 0.966 91 G HN 0.501 nan 8.290 nan 0.000 0.560 92 P HA 0.177 nan 4.420 nan 0.000 0.249 92 P C 0.584 177.878 177.300 -0.010 0.000 1.229 92 P CA 0.712 63.809 63.100 -0.006 0.000 0.788 92 P CB 0.291 31.985 31.700 -0.008 0.000 1.072 93 Q N -0.125 119.666 119.800 -0.015 0.000 2.260 93 Q HA 0.359 4.694 4.340 -0.008 0.000 0.238 93 Q C -0.078 175.913 176.000 -0.015 0.000 0.948 93 Q CA 0.364 56.152 55.803 -0.024 0.000 0.895 93 Q CB 0.367 29.079 28.738 -0.044 0.000 1.218 93 Q HN -0.171 nan 8.270 nan 0.000 0.470 94 T N 2.342 116.887 114.554 -0.016 0.000 2.753 94 T HA 0.455 4.800 4.350 -0.008 0.000 0.297 94 T C -1.026 173.665 174.700 -0.016 0.000 0.981 94 T CA -0.460 61.645 62.100 0.009 0.000 0.956 94 T CB 0.030 68.910 68.868 0.019 0.000 0.936 94 T HN 0.313 nan 8.240 nan 0.000 0.463 95 L N 5.490 126.695 121.223 -0.030 0.000 2.296 95 L HA 0.468 4.803 4.340 -0.008 0.000 0.286 95 L C 0.122 176.945 176.870 -0.079 0.000 1.023 95 L CA 0.006 54.745 54.840 -0.167 0.000 0.812 95 L CB 0.145 42.063 42.059 -0.235 0.000 1.223 95 L HN 0.687 nan 8.230 nan 0.000 0.421 96 H N 4.172 123.215 119.070 -0.045 0.000 2.713 96 H HA -0.165 4.386 4.556 -0.008 0.000 0.311 96 H C 1.264 176.637 175.328 0.075 0.000 1.175 96 H CA 0.948 56.971 56.048 -0.041 0.000 1.143 96 H CB -1.467 28.192 29.762 -0.172 0.000 1.434 96 H HN 1.138 nan 8.280 nan 0.000 0.418 97 G N -1.977 106.959 108.800 0.227 0.000 2.179 97 G HA2 0.080 4.035 3.960 -0.008 0.000 0.260 97 G HA3 0.080 4.035 3.960 -0.008 0.000 0.260 97 G C 1.028 176.117 174.900 0.314 0.000 0.977 97 G CA 1.053 46.317 45.100 0.274 0.000 0.641 97 G HN 1.823 nan 8.290 nan 0.000 0.533 98 G N -0.707 108.244 108.800 0.250 0.000 2.655 98 G HA2 0.380 4.335 3.960 -0.008 0.000 0.680 98 G HA3 0.380 4.335 3.960 -0.008 0.000 0.680 98 G C -0.104 174.934 174.900 0.230 0.000 1.302 98 G CA 0.521 45.749 45.100 0.213 0.000 0.872 98 G HN 1.966 nan 8.290 nan 0.000 0.540 99 E N 0.359 120.662 120.200 0.173 0.000 2.404 99 E HA 0.429 4.774 4.350 -0.008 0.000 0.261 99 E C 0.106 176.788 176.600 0.136 0.000 1.074 99 E CA 0.352 56.845 56.400 0.154 0.000 0.917 99 E CB 0.461 30.220 29.700 0.099 0.000 0.965 99 E HN 0.623 nan 8.360 nan 0.000 0.433 100 E N -0.175 120.079 120.200 0.091 0.000 2.294 100 E HA -0.222 4.124 4.350 -0.008 0.000 0.228 100 E C -0.361 176.246 176.600 0.012 0.000 1.253 100 E CA 0.970 57.370 56.400 0.000 0.000 0.716 100 E CB -1.685 28.019 29.700 0.007 0.000 1.184 100 E HN 0.544 nan 8.360 nan 0.000 0.374 101 S N -0.544 115.218 115.700 0.104 0.000 2.625 101 S HA 0.333 4.798 4.470 -0.008 0.000 0.262 101 S C 1.989 176.660 174.600 0.119 0.000 1.223 101 S CA 0.053 58.366 58.200 0.189 0.000 0.993 101 S CB 0.515 63.925 63.200 0.351 0.000 1.051 101 S HN 0.416 nan 8.310 nan 0.000 0.562 102 I N 0.745 121.452 120.570 0.228 0.000 2.530 102 I HA -0.150 4.015 4.170 -0.008 0.000 0.257 102 I C 1.913 178.262 176.117 0.386 0.000 1.179 102 I CA 1.750 63.208 61.300 0.263 0.000 1.440 102 I CB -0.846 37.342 38.000 0.314 0.000 1.087 102 I HN 0.718 nan 8.210 nan 0.000 0.440 103 H N 1.347 120.540 119.070 0.205 0.000 2.559 103 H HA 0.022 4.573 4.556 -0.008 0.000 0.273 103 H C 1.546 176.930 175.328 0.095 0.000 1.000 103 H CA 1.283 57.416 56.048 0.142 0.000 1.195 103 H CB -0.964 28.848 29.762 0.083 0.000 1.368 103 H HN 0.579 nan 8.280 nan 0.000 0.592 104 T N -2.213 112.123 114.554 -0.363 0.000 3.085 104 T HA 0.227 4.572 4.350 -0.008 0.000 0.264 104 T C 0.440 175.106 174.700 -0.056 0.000 1.019 104 T CA -0.732 61.210 62.100 -0.264 0.000 0.910 104 T CB 0.671 69.309 68.868 -0.383 0.000 1.059 104 T HN 0.004 nan 8.240 nan 0.000 0.542 105 K N 1.295 121.729 120.400 0.057 0.000 2.095 105 K HA 0.536 4.852 4.320 -0.008 0.000 0.252 105 K C -0.500 176.245 176.600 0.241 0.000 0.977 105 K CA -0.794 55.543 56.287 0.084 0.000 0.900 105 K CB 1.904 34.393 32.500 -0.019 0.000 1.060 105 K HN 0.228 nan 8.250 nan 0.000 0.449 106 L N 2.020 123.353 121.223 0.182 0.000 2.265 106 L HA 0.249 4.584 4.340 -0.008 0.000 0.288 106 L C -0.576 176.491 176.870 0.327 0.000 1.058 106 L CA -0.701 54.302 54.840 0.271 0.000 0.809 106 L CB 0.299 42.470 42.059 0.186 0.000 1.179 106 L HN 0.354 nan 8.230 nan 0.000 0.429 107 W N 2.117 123.517 121.300 0.167 0.000 2.381 107 W HA 0.398 5.053 4.660 -0.008 0.000 0.329 107 W C 0.756 177.455 176.519 0.300 0.000 1.157 107 W CA -0.617 56.863 57.345 0.226 0.000 1.240 107 W CB 1.128 30.766 29.460 0.295 0.000 1.199 107 W HN 0.424 nan 8.180 nan 0.000 0.579 108 T N 0.053 114.855 114.554 0.413 0.000 2.849 108 T HA 0.615 4.961 4.350 -0.008 0.000 0.284 108 T C -0.924 173.999 174.700 0.372 0.000 1.004 108 T CA -0.230 62.037 62.100 0.279 0.000 1.021 108 T CB 0.988 69.921 68.868 0.109 0.000 1.013 108 T HN 0.457 nan 8.240 nan 0.000 0.527 109 Y N -2.408 117.933 120.300 0.068 0.000 2.624 109 Y HA 0.756 5.301 4.550 -0.008 0.000 0.334 109 Y C -1.378 174.446 175.900 -0.127 0.000 1.155 109 Y CA -1.259 56.766 58.100 -0.125 0.000 1.046 109 Y CB 1.339 39.513 38.460 -0.477 0.000 1.316 109 Y HN 0.759 nan 8.280 nan 0.000 0.457 110 E N 1.747 121.920 120.200 -0.046 0.000 2.275 110 E HA 0.560 4.905 4.350 -0.008 0.000 0.270 110 E C -1.703 174.907 176.600 0.016 0.000 0.882 110 E CA -1.143 55.222 56.400 -0.059 0.000 0.758 110 E CB 3.218 32.882 29.700 -0.059 0.000 1.195 110 E HN 0.568 nan 8.360 nan 0.000 0.419 111 V N 2.439 122.383 119.914 0.049 0.000 2.439 111 V HA 0.343 4.459 4.120 -0.008 0.000 0.282 111 V C -0.132 175.972 176.094 0.017 0.000 1.039 111 V CA -0.184 62.140 62.300 0.040 0.000 0.913 111 V CB 1.659 33.530 31.823 0.080 0.000 0.983 111 V HN 0.674 nan 8.190 nan 0.000 0.460 112 T N 3.411 117.972 114.554 0.011 0.000 2.833 112 T HA 0.240 4.585 4.350 -0.008 0.000 0.297 112 T C -0.694 174.017 174.700 0.019 0.000 1.015 112 T CA -0.377 61.730 62.100 0.011 0.000 0.963 112 T CB 0.929 69.799 68.868 0.004 0.000 0.955 112 T HN 0.726 nan 8.240 nan 0.000 0.449 113 D N 3.503 123.915 120.400 0.020 0.000 2.380 113 D HA 0.226 4.861 4.640 -0.008 0.000 0.230 113 D C 0.501 176.810 176.300 0.015 0.000 1.154 113 D CA -0.526 53.488 54.000 0.023 0.000 0.859 113 D CB 0.695 41.510 40.800 0.025 0.000 1.045 113 D HN 0.435 nan 8.370 nan 0.000 0.495 114 L N 3.180 124.411 121.223 0.014 0.000 2.700 114 L HA 0.319 4.654 4.340 -0.008 0.000 0.234 114 L C 1.768 178.639 176.870 0.002 0.000 1.156 114 L CA 0.075 54.919 54.840 0.005 0.000 0.946 114 L CB -0.103 41.957 42.059 0.001 0.000 1.216 114 L HN 0.716 nan 8.230 nan 0.000 0.493 115 G N 0.884 109.687 108.800 0.006 0.000 4.269 115 G HA2 -0.426 3.529 3.960 -0.008 0.000 0.290 115 G HA3 -0.426 3.529 3.960 -0.008 0.000 0.290 115 G C 1.030 175.927 174.900 -0.005 0.000 1.570 115 G CA 0.423 45.524 45.100 0.002 0.000 1.072 115 G HN 0.298 nan 8.290 nan 0.000 0.681 116 A N 1.041 123.852 122.820 -0.015 0.000 2.066 116 A HA 0.444 4.759 4.320 -0.008 0.000 0.218 116 A C 1.070 178.629 177.584 -0.043 0.000 1.157 116 A CA 2.348 54.366 52.037 -0.032 0.000 0.670 116 A CB -0.152 18.827 19.000 -0.035 0.000 0.804 116 A HN 0.886 nan 8.150 nan 0.000 0.453 117 E N -0.626 119.562 120.200 -0.020 0.000 2.293 117 E HA 0.551 4.896 4.350 -0.008 0.000 0.270 117 E C -1.916 174.700 176.600 0.026 0.000 0.879 117 E CA -0.566 55.831 56.400 -0.005 0.000 0.756 117 E CB 2.193 31.890 29.700 -0.005 0.000 1.208 117 E HN -0.027 nan 8.360 nan 0.000 0.428 118 V N 3.488 123.441 119.914 0.064 0.000 2.604 118 V HA 0.363 4.478 4.120 -0.008 0.000 0.305 118 V C -0.642 175.504 176.094 0.086 0.000 1.043 118 V CA -0.746 61.599 62.300 0.074 0.000 0.888 118 V CB 1.826 33.705 31.823 0.094 0.000 0.995 118 V HN 0.722 nan 8.190 nan 0.000 0.429 119 Q N 2.298 122.127 119.800 0.049 0.000 2.345 119 Q HA 0.787 5.122 4.340 -0.008 0.000 0.268 119 Q C -1.452 174.538 176.000 -0.016 0.000 1.054 119 Q CA -0.799 55.021 55.803 0.028 0.000 0.835 119 Q CB 2.988 31.734 28.738 0.014 0.000 1.339 119 Q HN 0.554 nan 8.270 nan 0.000 0.447 120 V N 2.015 121.882 119.914 -0.078 0.000 2.419 120 V HA 0.319 4.434 4.120 -0.008 0.000 0.287 120 V C -0.695 175.231 176.094 -0.280 0.000 1.017 120 V CA -0.750 61.415 62.300 -0.226 0.000 0.844 120 V CB 1.417 33.029 31.823 -0.350 0.000 1.011 120 V HN 0.591 nan 8.190 nan 0.000 0.429 121 K N 4.878 125.143 120.400 -0.224 0.000 2.281 121 K HA 0.573 4.889 4.320 -0.008 0.000 0.272 121 K C -1.322 175.212 176.600 -0.110 0.000 1.048 121 K CA -0.410 55.818 56.287 -0.099 0.000 0.898 121 K CB 0.642 33.139 32.500 -0.005 0.000 1.128 121 K HN 0.448 nan 8.250 nan 0.000 0.460 122 F N 1.456 121.478 119.950 0.120 0.000 2.399 122 F HA 0.326 4.848 4.527 -0.008 0.000 0.334 122 F C 0.386 176.456 175.800 0.450 0.000 1.097 122 F CA -0.275 57.887 58.000 0.270 0.000 1.076 122 F CB 1.982 41.022 39.000 0.066 0.000 1.162 122 F HN 0.343 nan 8.300 nan 0.000 0.495 123 S N 3.049 119.162 115.700 0.689 0.000 2.549 123 S HA 0.818 5.283 4.470 -0.008 0.000 0.280 123 S C -1.708 172.976 174.600 0.140 0.000 1.109 123 S CA -0.632 57.816 58.200 0.415 0.000 0.905 123 S CB 2.233 65.546 63.200 0.189 0.000 1.081 123 S HN 0.490 nan 8.310 nan 0.000 0.477 124 L N 2.086 123.171 121.223 -0.229 0.000 2.545 124 L HA 0.658 4.993 4.340 -0.008 0.000 0.258 124 L C -1.809 174.849 176.870 -0.354 0.000 0.942 124 L CA -0.392 54.110 54.840 -0.564 0.000 0.855 124 L CB 1.882 42.999 42.059 -1.570 0.000 1.374 124 L HN 0.498 nan 8.230 nan 0.000 0.411 125 V N 2.911 122.669 119.914 -0.260 0.000 2.370 125 V HA 0.543 4.658 4.120 -0.008 0.000 0.283 125 V C 0.051 176.044 176.094 -0.168 0.000 1.023 125 V CA -0.421 61.776 62.300 -0.172 0.000 0.857 125 V CB 1.577 33.334 31.823 -0.110 0.000 0.985 125 V HN 0.794 nan 8.190 nan 0.000 0.443 126 S N 4.921 120.535 115.700 -0.143 0.000 2.410 126 S HA 0.368 4.834 4.470 -0.008 0.000 0.304 126 S C 0.156 174.718 174.600 -0.063 0.000 1.095 126 S CA -0.737 57.401 58.200 -0.103 0.000 1.089 126 S CB -0.188 62.956 63.200 -0.093 0.000 0.968 126 S HN 0.824 nan 8.310 nan 0.000 0.480 127 N N 3.453 122.127 118.700 -0.042 0.000 2.416 127 N HA 0.061 4.796 4.740 -0.008 0.000 0.246 127 N C -0.398 175.114 175.510 0.004 0.000 1.260 127 N CA -0.016 53.022 53.050 -0.020 0.000 0.897 127 N CB 0.305 38.786 38.487 -0.011 0.000 1.110 127 N HN 0.656 nan 8.380 nan 0.000 0.439 128 D N 0.063 120.467 120.400 0.006 0.000 2.493 128 D HA 0.231 4.866 4.640 -0.008 0.000 0.240 128 D C 1.199 177.526 176.300 0.045 0.000 1.142 128 D CA 1.457 55.471 54.000 0.024 0.000 0.872 128 D CB 0.055 40.865 40.800 0.017 0.000 1.173 128 D HN 0.674 nan 8.370 nan 0.000 0.467 129 G N 2.576 111.419 108.800 0.072 0.000 2.217 129 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.246 129 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.246 129 G C 0.572 175.535 174.900 0.105 0.000 0.990 129 G CA 0.251 45.402 45.100 0.085 0.000 0.627 129 G HN 0.720 nan 8.290 nan 0.000 0.522 130 T N 2.151 116.770 114.554 0.108 0.000 2.738 130 T HA 0.295 4.640 4.350 -0.008 0.000 0.277 130 T C 1.021 175.854 174.700 0.222 0.000 0.981 130 T CA 1.015 63.188 62.100 0.122 0.000 1.211 130 T CB 0.096 69.010 68.868 0.077 0.000 0.932 130 T HN 0.621 nan 8.240 nan 0.000 0.522 131 N N 2.038 120.841 118.700 0.173 0.000 2.714 131 N HA -0.231 4.504 4.740 -0.008 0.000 0.250 131 N C 1.141 176.735 175.510 0.140 0.000 1.117 131 N CA 1.797 54.966 53.050 0.198 0.000 0.719 131 N CB -1.383 37.282 38.487 0.297 0.000 1.081 131 N HN 1.185 nan 8.380 nan 0.000 0.557 132 G N -2.712 106.148 108.800 0.099 0.000 2.176 132 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.253 132 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.253 132 G C -0.147 174.730 174.900 -0.038 0.000 0.979 132 G CA 0.331 45.441 45.100 0.016 0.000 0.641 132 G HN 0.450 nan 8.290 nan 0.000 0.530 133 Y N 1.653 121.967 120.300 0.024 0.000 2.336 133 Y HA 0.477 5.023 4.550 -0.006 0.000 0.335 133 Y C -1.670 174.201 175.900 -0.048 0.000 1.046 133 Y CA -2.189 55.898 58.100 -0.022 0.000 1.198 133 Y CB 1.116 39.580 38.460 0.007 0.000 1.182 133 Y HN -0.012 nan 8.280 nan 0.000 0.502 134 P HA 0.259 nan 4.420 nan 0.000 0.271 134 P C 0.158 177.465 177.300 0.013 0.000 1.218 134 P CA 0.175 63.260 63.100 -0.026 0.000 0.780 134 P CB 1.271 32.877 31.700 -0.158 0.000 0.901 135 G N 0.849 109.651 108.800 0.004 0.000 2.604 135 G HA2 0.298 4.253 3.960 -0.008 0.000 0.242 135 G HA3 0.298 4.253 3.960 -0.008 0.000 0.242 135 G C -1.117 173.771 174.900 -0.019 0.000 1.208 135 G CA -0.632 44.459 45.100 -0.016 0.000 0.912 135 G HN 0.436 nan 8.290 nan 0.000 0.502 136 K N -0.076 120.307 120.400 -0.028 0.000 2.414 136 K HA 0.413 4.729 4.320 -0.008 0.000 0.272 136 K C -0.478 176.075 176.600 -0.078 0.000 0.993 136 K CA 0.284 56.544 56.287 -0.046 0.000 0.964 136 K CB 0.186 32.660 32.500 -0.044 0.000 0.925 136 K HN 0.272 nan 8.250 nan 0.000 0.487 137 I N 3.796 124.301 120.570 -0.108 0.000 2.410 137 I HA 0.161 4.326 4.170 -0.008 0.000 0.286 137 I C -0.465 175.551 176.117 -0.168 0.000 1.009 137 I CA -0.586 60.606 61.300 -0.179 0.000 1.111 137 I CB 1.758 39.605 38.000 -0.255 0.000 1.262 137 I HN 0.542 nan 8.210 nan 0.000 0.443 138 E N 7.901 128.011 120.200 -0.150 0.000 2.130 138 E HA 0.482 4.828 4.350 -0.008 0.000 0.284 138 E C -0.834 175.700 176.600 -0.110 0.000 1.018 138 E CA -0.311 56.023 56.400 -0.109 0.000 0.817 138 E CB 1.405 31.064 29.700 -0.068 0.000 1.078 138 E HN 0.503 nan 8.360 nan 0.000 0.396 139 M N 1.269 120.827 119.600 -0.071 0.000 2.598 139 M HA 0.440 4.915 4.480 -0.008 0.000 0.317 139 M C -0.256 176.164 176.300 0.201 0.000 1.179 139 M CA -0.696 54.633 55.300 0.048 0.000 0.936 139 M CB 2.256 34.950 32.600 0.156 0.000 1.713 139 M HN 0.189 nan 8.290 nan 0.000 0.460 140 S N 0.935 116.804 115.700 0.281 0.000 2.540 140 S HA 0.762 5.227 4.470 -0.008 0.000 0.275 140 S C -1.355 173.395 174.600 0.249 0.000 1.123 140 S CA -0.716 57.672 58.200 0.314 0.000 0.907 140 S CB 2.265 65.576 63.200 0.186 0.000 1.081 140 S HN 0.472 nan 8.310 nan 0.000 0.476 141 V N 2.865 122.892 119.914 0.188 0.000 2.525 141 V HA 0.511 4.626 4.120 -0.008 0.000 0.299 141 V C -0.520 175.511 176.094 -0.105 0.000 1.034 141 V CA -0.591 61.618 62.300 -0.151 0.000 0.863 141 V CB 2.056 33.643 31.823 -0.394 0.000 0.999 141 V HN 0.886 nan 8.190 nan 0.000 0.423 142 T N 4.410 118.842 114.554 -0.202 0.000 2.756 142 T HA 0.467 4.813 4.350 -0.008 0.000 0.290 142 T C -0.510 174.050 174.700 -0.233 0.000 0.985 142 T CA -0.359 61.675 62.100 -0.110 0.000 0.955 142 T CB 0.241 69.111 68.868 0.004 0.000 0.930 142 T HN 0.560 nan 8.240 nan 0.000 0.451 143 H N 2.278 121.281 119.070 -0.111 0.000 2.488 143 H HA 0.542 5.093 4.556 -0.008 0.000 0.322 143 H C 0.201 175.479 175.328 -0.084 0.000 1.078 143 H CA -0.311 55.631 56.048 -0.177 0.000 1.260 143 H CB 1.430 30.672 29.762 -0.867 0.000 1.425 143 H HN 0.692 nan 8.280 nan 0.000 0.471 144 S N 3.429 119.283 115.700 0.256 0.000 2.548 144 S HA 0.606 5.072 4.470 -0.008 0.000 0.286 144 S C -1.165 173.713 174.600 0.462 0.000 1.098 144 S CA -0.829 57.523 58.200 0.253 0.000 0.930 144 S CB 2.199 65.483 63.200 0.140 0.000 1.070 144 S HN 0.340 nan 8.310 nan 0.000 0.480 145 F N 2.477 122.537 119.950 0.183 0.000 2.547 145 F HA 0.655 5.177 4.527 -0.008 0.000 0.316 145 F C -1.152 174.715 175.800 0.112 0.000 1.121 145 F CA -0.838 57.260 58.000 0.164 0.000 0.911 145 F CB 1.891 40.959 39.000 0.114 0.000 1.179 145 F HN 0.939 nan 8.300 nan 0.000 0.443 146 D N 2.207 122.359 120.400 -0.414 0.000 2.585 146 D HA 0.250 4.886 4.640 -0.008 0.000 0.254 146 D C -0.051 175.961 176.300 -0.481 0.000 1.067 146 D CA -0.543 53.257 54.000 -0.333 0.000 1.090 146 D CB 0.758 41.474 40.800 -0.140 0.000 1.408 146 D HN 0.345 nan 8.370 nan 0.000 0.554 147 D N -0.713 119.537 120.400 -0.250 0.000 2.378 147 D HA -0.058 4.577 4.640 -0.008 0.000 0.222 147 D C 0.073 176.277 176.300 -0.160 0.000 0.980 147 D CA 0.721 54.604 54.000 -0.194 0.000 0.907 147 D CB 0.054 40.794 40.800 -0.099 0.000 0.899 147 D HN 0.385 nan 8.370 nan 0.000 0.527 148 D N 0.523 120.828 120.400 -0.158 0.000 2.342 148 D HA 0.011 4.646 4.640 -0.008 0.000 0.221 148 D C 0.199 176.452 176.300 -0.079 0.000 1.101 148 D CA -0.113 53.833 54.000 -0.089 0.000 0.837 148 D CB 0.260 41.025 40.800 -0.059 0.000 0.938 148 D HN 0.029 nan 8.370 nan 0.000 0.508 149 N N 0.860 119.468 118.700 -0.152 0.000 2.782 149 N HA -0.169 4.566 4.740 -0.008 0.000 0.251 149 N C -0.451 175.245 175.510 0.311 0.000 1.101 149 N CA 0.689 53.789 53.050 0.083 0.000 0.764 149 N CB -1.225 37.376 38.487 0.189 0.000 1.122 149 N HN 0.393 nan 8.380 nan 0.000 0.561 150 K N 0.214 120.693 120.400 0.132 0.000 2.234 150 K HA 0.219 4.534 4.320 -0.008 0.000 0.277 150 K C -0.087 176.809 176.600 0.493 0.000 1.038 150 K CA -0.560 55.896 56.287 0.281 0.000 0.888 150 K CB 0.906 33.469 32.500 0.104 0.000 1.091 150 K HN 0.146 nan 8.250 nan 0.000 0.467 151 W N 6.012 127.533 121.300 0.368 0.000 2.291 151 W HA 0.270 4.926 4.660 -0.008 0.000 0.312 151 W C -0.835 175.836 176.519 0.252 0.000 1.061 151 W CA -1.009 56.503 57.345 0.278 0.000 1.296 151 W CB 0.526 29.920 29.460 -0.110 0.000 1.223 151 W HN 0.320 nan 8.180 nan 0.000 0.421 152 K N 7.043 127.568 120.400 0.209 0.000 2.207 152 K HA 0.558 4.873 4.320 -0.008 0.000 0.255 152 K C -1.119 175.437 176.600 -0.073 0.000 0.941 152 K CA -0.718 55.542 56.287 -0.045 0.000 0.825 152 K CB 1.173 33.688 32.500 0.026 0.000 1.119 152 K HN 0.591 nan 8.250 nan 0.000 0.430 153 I N 3.045 123.499 120.570 -0.193 0.000 2.418 153 I HA 0.233 4.398 4.170 -0.008 0.000 0.287 153 I C -0.842 175.176 176.117 -0.165 0.000 1.008 153 I CA -0.940 60.196 61.300 -0.273 0.000 1.104 153 I CB 1.530 39.323 38.000 -0.344 0.000 1.264 153 I HN 0.590 nan 8.210 nan 0.000 0.438 154 H N 5.981 124.852 119.070 -0.332 0.000 2.658 154 H HA 0.522 5.074 4.556 -0.008 0.000 0.337 154 H C -1.713 173.499 175.328 -0.194 0.000 1.009 154 H CA -0.503 55.452 56.048 -0.155 0.000 1.231 154 H CB 0.929 30.652 29.762 -0.066 0.000 1.508 154 H HN 0.337 nan 8.280 nan 0.000 0.517 155 Y N 2.493 122.520 120.300 -0.456 0.000 2.361 155 Y HA 0.447 4.992 4.550 -0.008 0.000 0.332 155 Y C 0.088 175.835 175.900 -0.254 0.000 1.101 155 Y CA -0.707 57.279 58.100 -0.190 0.000 1.137 155 Y CB 1.461 40.012 38.460 0.152 0.000 1.207 155 Y HN 0.577 nan 8.280 nan 0.000 0.463 156 E N 1.252 121.545 120.200 0.156 0.000 2.331 156 E HA 0.860 5.205 4.350 -0.008 0.000 0.275 156 E C -1.513 175.192 176.600 0.176 0.000 0.895 156 E CA -1.284 55.219 56.400 0.172 0.000 0.753 156 E CB 2.559 32.313 29.700 0.090 0.000 1.216 156 E HN 0.645 nan 8.360 nan 0.000 0.434 157 A N 2.420 125.304 122.820 0.107 0.000 2.594 157 A HA 0.786 5.101 4.320 -0.008 0.000 0.295 157 A C -1.519 175.990 177.584 -0.126 0.000 1.071 157 A CA -0.628 51.314 52.037 -0.158 0.000 0.685 157 A CB 1.340 19.904 19.000 -0.728 0.000 1.285 157 A HN 0.505 nan 8.150 nan 0.000 0.405 158 I N 0.963 121.430 120.570 -0.171 0.000 2.607 158 I HA 0.479 4.644 4.170 -0.008 0.000 0.290 158 I C -0.250 175.780 176.117 -0.145 0.000 1.129 158 I CA -0.406 60.827 61.300 -0.112 0.000 1.042 158 I CB 2.091 40.059 38.000 -0.053 0.000 1.242 158 I HN 0.621 nan 8.210 nan 0.000 0.421 159 S N 2.851 118.480 115.700 -0.119 0.000 2.532 159 S HA 0.375 4.840 4.470 -0.008 0.000 0.301 159 S C 0.154 174.719 174.600 -0.059 0.000 1.083 159 S CA -0.463 57.673 58.200 -0.106 0.000 1.025 159 S CB 1.677 64.807 63.200 -0.118 0.000 1.056 159 S HN 0.570 nan 8.310 nan 0.000 0.494 160 D N 2.154 122.525 120.400 -0.048 0.000 2.347 160 D HA 0.226 4.861 4.640 -0.008 0.000 0.213 160 D C -0.028 176.260 176.300 -0.019 0.000 0.985 160 D CA 1.041 55.024 54.000 -0.028 0.000 0.879 160 D CB 0.265 41.051 40.800 -0.022 0.000 0.919 160 D HN 0.446 nan 8.370 nan 0.000 0.526 161 K N 0.285 120.670 120.400 -0.025 0.000 2.512 161 K HA 0.216 4.531 4.320 -0.008 0.000 0.263 161 K C -1.238 175.346 176.600 -0.027 0.000 0.966 161 K CA -0.885 55.392 56.287 -0.018 0.000 0.851 161 K CB 2.051 34.542 32.500 -0.016 0.000 1.395 161 K HN -0.246 nan 8.250 nan 0.000 0.440 162 D N 1.493 121.882 120.400 -0.020 0.000 2.493 162 D HA 0.073 4.709 4.640 -0.008 0.000 0.240 162 D C 0.146 176.410 176.300 -0.059 0.000 1.142 162 D CA 0.985 54.972 54.000 -0.022 0.000 0.872 162 D CB 1.156 41.951 40.800 -0.007 0.000 1.173 162 D HN 0.441 nan 8.370 nan 0.000 0.467 163 T N -0.261 114.270 114.554 -0.037 0.000 2.627 163 T HA 0.561 4.907 4.350 -0.008 0.000 0.294 163 T C -1.585 173.135 174.700 0.033 0.000 1.230 163 T CA -0.455 61.623 62.100 -0.036 0.000 1.084 163 T CB 0.558 69.424 68.868 -0.004 0.000 1.693 163 T HN 0.158 nan 8.240 nan 0.000 0.465 164 V N 0.189 120.172 119.914 0.115 0.000 2.823 164 V HA 0.984 5.099 4.120 -0.008 0.000 0.312 164 V C -1.443 174.795 176.094 0.240 0.000 1.072 164 V CA -0.879 61.513 62.300 0.152 0.000 0.937 164 V CB 1.671 33.577 31.823 0.139 0.000 1.013 164 V HN 0.812 nan 8.190 nan 0.000 0.430 165 F N 2.934 122.849 119.950 -0.058 0.000 2.651 165 F HA 0.703 5.224 4.527 -0.009 0.000 0.329 165 F C -0.693 174.966 175.800 -0.234 0.000 1.186 165 F CA -0.371 57.504 58.000 -0.207 0.000 1.046 165 F CB 2.072 40.853 39.000 -0.364 0.000 1.296 165 F HN 0.787 nan 8.300 nan 0.000 0.497 166 N N 6.408 124.720 118.700 -0.647 0.000 2.805 166 N HA 0.295 5.030 4.740 -0.008 0.000 0.216 166 N C -3.248 171.970 175.510 -0.487 0.000 1.447 166 N CA -1.207 51.604 53.050 -0.399 0.000 0.785 166 N CB 1.497 39.907 38.487 -0.129 0.000 1.458 166 N HN 0.136 nan 8.380 nan 0.000 0.547 167 P HA 0.346 nan 4.420 nan 0.000 0.277 167 P C -0.368 176.678 177.300 -0.423 0.000 1.271 167 P CA -0.081 62.680 63.100 -0.564 0.000 0.795 167 P CB 1.423 32.758 31.700 -0.608 0.000 1.101 168 T N -2.017 112.391 114.554 -0.243 0.000 2.792 168 T HA 0.616 4.961 4.350 -0.008 0.000 0.303 168 T C -1.029 173.728 174.700 0.094 0.000 1.310 168 T CA -0.624 61.410 62.100 -0.110 0.000 1.007 168 T CB 0.838 69.667 68.868 -0.064 0.000 1.335 168 T HN 0.477 nan 8.240 nan 0.000 0.504 169 G N 0.809 109.728 108.800 0.199 0.000 2.335 169 G HA2 0.441 4.396 3.960 -0.008 0.000 0.316 169 G HA3 0.441 4.396 3.960 -0.008 0.000 0.316 169 G C -0.244 174.756 174.900 0.167 0.000 1.129 169 G CA -0.158 45.103 45.100 0.268 0.000 0.899 169 G HN 0.760 nan 8.290 nan 0.000 0.448 170 H N 3.089 122.189 119.070 0.050 0.000 2.577 170 H HA 0.217 4.768 4.556 -0.008 0.000 0.306 170 H C 0.542 175.815 175.328 -0.093 0.000 1.109 170 H CA -0.250 55.765 56.048 -0.055 0.000 1.063 170 H CB 0.508 30.219 29.762 -0.084 0.000 1.535 170 H HN 0.289 nan 8.280 nan 0.000 0.532 171 V N 1.491 121.399 119.914 -0.010 0.000 2.843 171 V HA 0.014 4.129 4.120 -0.008 0.000 0.305 171 V C -0.760 175.146 176.094 -0.313 0.000 1.065 171 V CA 0.110 62.341 62.300 -0.115 0.000 1.116 171 V CB 0.551 32.255 31.823 -0.199 0.000 0.968 171 V HN 0.287 nan 8.190 nan 0.000 0.487 172 Y N 5.805 125.976 120.300 -0.216 0.000 2.328 172 Y HA 0.541 5.086 4.550 -0.008 0.000 0.337 172 Y C -0.066 175.657 175.900 -0.296 0.000 0.966 172 Y CA -0.315 57.676 58.100 -0.181 0.000 1.136 172 Y CB 1.429 39.841 38.460 -0.081 0.000 1.170 172 Y HN 0.572 nan 8.280 nan 0.000 0.470 173 F N 2.136 122.179 119.950 0.156 0.000 2.378 173 F HA 0.421 4.944 4.527 -0.008 0.000 0.325 173 F C 0.397 176.246 175.800 0.082 0.000 1.097 173 F CA -0.548 57.544 58.000 0.153 0.000 1.079 173 F CB 1.085 40.219 39.000 0.224 0.000 1.240 173 F HN 0.432 nan 8.300 nan 0.000 0.519 174 N N 2.090 120.983 118.700 0.323 0.000 3.151 174 N HA 0.100 4.835 4.740 -0.008 0.000 0.219 174 N C -0.329 175.361 175.510 0.300 0.000 1.434 174 N CA -0.057 53.133 53.050 0.232 0.000 0.767 174 N CB 0.392 38.924 38.487 0.074 0.000 1.564 174 N HN 0.611 nan 8.380 nan 0.000 0.612 175 L N 0.874 122.387 121.223 0.484 0.000 2.633 175 L HA 0.023 4.358 4.340 -0.008 0.000 0.235 175 L C 1.414 178.345 176.870 0.100 0.000 1.163 175 L CA 0.429 55.392 54.840 0.207 0.000 0.859 175 L CB -0.182 41.883 42.059 0.011 0.000 0.973 175 L HN 0.363 nan 8.230 nan 0.000 0.451 176 N N 0.789 119.599 118.700 0.184 0.000 2.457 176 N HA -0.042 4.693 4.740 -0.008 0.000 0.180 176 N C 1.574 177.136 175.510 0.087 0.000 1.050 176 N CA 1.060 54.176 53.050 0.110 0.000 0.906 176 N CB 0.317 38.893 38.487 0.147 0.000 0.968 176 N HN 0.413 nan 8.380 nan 0.000 0.445 177 G N 1.229 110.097 108.800 0.113 0.000 2.153 177 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.252 177 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.252 177 G C -0.426 174.560 174.900 0.143 0.000 0.994 177 G CA 0.557 45.733 45.100 0.126 0.000 0.698 177 G HN 0.492 nan 8.290 nan 0.000 0.521 178 D N -1.409 119.058 120.400 0.113 0.000 2.861 178 D HA 0.617 5.253 4.640 -0.008 0.000 0.216 178 D C 0.897 177.232 176.300 0.058 0.000 1.323 178 D CA 0.406 54.469 54.000 0.104 0.000 0.917 178 D CB 0.905 41.759 40.800 0.090 0.000 1.582 178 D HN 0.511 nan 8.370 nan 0.000 0.576 179 A N 2.475 125.311 122.820 0.027 0.000 2.067 179 A HA -0.079 4.236 4.320 -0.008 0.000 0.219 179 A C 1.834 179.422 177.584 0.008 0.000 1.158 179 A CA 1.762 53.770 52.037 -0.047 0.000 0.661 179 A CB -0.361 18.574 19.000 -0.109 0.000 0.801 179 A HN 0.598 nan 8.150 nan 0.000 0.452 180 S N -0.062 115.666 115.700 0.047 0.000 2.607 180 S HA 0.009 4.474 4.470 -0.008 0.000 0.224 180 S C 0.233 174.861 174.600 0.046 0.000 0.969 180 S CA 0.208 58.438 58.200 0.050 0.000 0.927 180 S CB -0.307 62.927 63.200 0.057 0.000 0.772 180 S HN 0.643 nan 8.310 nan 0.000 0.533 181 E N 1.668 121.897 120.200 0.048 0.000 2.176 181 E HA 0.447 4.793 4.350 -0.008 0.000 0.267 181 E C -0.848 175.789 176.600 0.063 0.000 0.893 181 E CA -0.621 55.816 56.400 0.061 0.000 0.761 181 E CB 1.616 31.362 29.700 0.076 0.000 1.133 181 E HN 0.168 nan 8.360 nan 0.000 0.409 182 S N 1.415 117.156 115.700 0.070 0.000 2.563 182 S HA -0.037 4.428 4.470 -0.008 0.000 0.284 182 S C 1.125 175.784 174.600 0.098 0.000 1.331 182 S CA -0.398 57.849 58.200 0.078 0.000 1.047 182 S CB 0.751 64.013 63.200 0.102 0.000 0.859 182 S HN 0.539 nan 8.310 nan 0.000 0.514 183 V N 2.904 122.831 119.914 0.022 0.000 3.623 183 V HA 0.131 4.246 4.120 -0.008 0.000 0.271 183 V C 1.865 177.974 176.094 0.026 0.000 1.248 183 V CA 1.206 63.380 62.300 -0.210 0.000 1.156 183 V CB -1.236 30.239 31.823 -0.580 0.000 0.870 183 V HN 1.005 nan 8.190 nan 0.000 0.453 184 E N 3.311 123.624 120.200 0.189 0.000 2.273 184 E HA -0.318 4.027 4.350 -0.008 0.000 0.198 184 E C 1.565 178.267 176.600 0.170 0.000 1.002 184 E CA 1.987 58.527 56.400 0.232 0.000 0.828 184 E CB -0.484 29.399 29.700 0.306 0.000 0.747 184 E HN 0.817 nan 8.360 nan 0.000 0.491 185 N N 0.240 119.074 118.700 0.224 0.000 2.398 185 N HA -0.051 4.684 4.740 -0.008 0.000 0.188 185 N C -0.325 175.298 175.510 0.187 0.000 1.122 185 N CA 0.204 53.359 53.050 0.176 0.000 0.866 185 N CB -0.374 38.191 38.487 0.131 0.000 0.970 185 N HN 0.179 nan 8.380 nan 0.000 0.462 186 H N -0.074 119.000 119.070 0.006 0.000 2.551 186 H HA 0.626 5.178 4.556 -0.008 0.000 0.358 186 H C 0.712 176.019 175.328 -0.034 0.000 1.151 186 H CA -0.407 55.633 56.048 -0.014 0.000 1.374 186 H CB 0.873 30.625 29.762 -0.017 0.000 1.473 186 H HN 0.223 nan 8.280 nan 0.000 0.574 187 G N 0.797 109.648 108.800 0.086 0.000 2.371 187 G HA2 0.478 4.433 3.960 -0.008 0.000 0.326 187 G HA3 0.478 4.433 3.960 -0.008 0.000 0.326 187 G C -1.228 173.677 174.900 0.007 0.000 1.127 187 G CA -0.496 44.628 45.100 0.040 0.000 0.885 187 G HN 0.520 nan 8.290 nan 0.000 0.477 188 L N 1.400 122.610 121.223 -0.023 0.000 2.386 188 L HA 0.777 5.112 4.340 -0.008 0.000 0.271 188 L C -0.252 176.596 176.870 -0.038 0.000 0.993 188 L CA -0.964 53.801 54.840 -0.126 0.000 0.819 188 L CB 2.060 43.855 42.059 -0.442 0.000 1.294 188 L HN 0.537 nan 8.230 nan 0.000 0.414 189 R N 4.379 124.835 120.500 -0.073 0.000 2.599 189 R HA 0.793 5.128 4.340 -0.008 0.000 0.295 189 R C -2.101 174.148 176.300 -0.085 0.000 0.963 189 R CA -0.822 55.262 56.100 -0.026 0.000 0.883 189 R CB 1.687 31.959 30.300 -0.045 0.000 1.171 189 R HN 0.746 nan 8.270 nan 0.000 0.450 190 L N 3.164 124.368 121.223 -0.031 0.000 2.516 190 L HA 0.481 4.816 4.340 -0.008 0.000 0.267 190 L C -1.038 175.823 176.870 -0.015 0.000 0.957 190 L CA -0.029 54.768 54.840 -0.071 0.000 0.860 190 L CB 2.059 44.028 42.059 -0.151 0.000 1.265 190 L HN 0.758 nan 8.230 nan 0.000 0.403 191 A N 4.486 127.286 122.820 -0.034 0.000 3.051 191 A HA 0.746 5.061 4.320 -0.008 0.000 0.257 191 A C 0.264 177.869 177.584 0.035 0.000 1.785 191 A CA 0.458 52.490 52.037 -0.007 0.000 1.420 191 A CB -1.013 17.967 19.000 -0.034 0.000 1.063 191 A HN 1.056 nan 8.150 nan 0.000 0.630 192 A N -0.363 122.503 122.820 0.078 0.000 2.398 192 A HA 0.650 4.965 4.320 -0.008 0.000 0.301 192 A C 0.556 178.230 177.584 0.151 0.000 1.041 192 A CA -0.256 51.866 52.037 0.142 0.000 0.711 192 A CB 1.104 20.255 19.000 0.251 0.000 1.240 192 A HN 0.402 nan 8.150 nan 0.000 0.420 193 S N 0.749 116.523 115.700 0.123 0.000 2.523 193 S HA 0.216 4.681 4.470 -0.008 0.000 0.217 193 S C 0.631 175.299 174.600 0.112 0.000 0.996 193 S CA 0.137 58.394 58.200 0.096 0.000 0.921 193 S CB 0.158 63.393 63.200 0.058 0.000 0.829 193 S HN 0.708 nan 8.310 nan 0.000 0.495 194 R N 0.569 121.160 120.500 0.153 0.000 2.854 194 R HA 0.716 5.051 4.340 -0.008 0.000 0.271 194 R C -0.988 175.446 176.300 0.223 0.000 0.994 194 R CA -0.763 55.434 56.100 0.162 0.000 0.945 194 R CB 1.740 32.106 30.300 0.111 0.000 1.194 194 R HN 0.334 nan 8.270 nan 0.000 0.476 195 F N -1.497 118.387 119.950 -0.111 0.000 2.664 195 F HA 0.741 5.264 4.527 -0.007 0.000 0.317 195 F C -1.425 174.272 175.800 -0.172 0.000 1.108 195 F CA -1.385 56.444 58.000 -0.286 0.000 0.957 195 F CB 1.465 40.038 39.000 -0.712 0.000 1.365 195 F HN 0.131 nan 8.300 nan 0.000 0.475 196 V N 3.647 123.173 119.914 -0.647 0.000 2.293 196 V HA 0.361 4.476 4.120 -0.008 0.000 0.275 196 V C -2.184 173.447 176.094 -0.771 0.000 1.021 196 V CA -1.813 60.151 62.300 -0.560 0.000 0.815 196 V CB 0.727 32.390 31.823 -0.268 0.000 1.025 196 V HN 0.537 nan 8.190 nan 0.000 0.448 197 P HA 0.260 nan 4.420 nan 0.000 0.272 197 P C -0.658 176.515 177.300 -0.210 0.000 1.223 197 P CA -0.149 62.647 63.100 -0.507 0.000 0.784 197 P CB 1.024 32.540 31.700 -0.307 0.000 0.923 198 L N 2.100 123.272 121.223 -0.085 0.000 2.325 198 L HA 0.326 4.661 4.340 -0.008 0.000 0.279 198 L C 2.050 178.896 176.870 -0.039 0.000 1.054 198 L CA -0.694 54.093 54.840 -0.088 0.000 0.804 198 L CB 1.016 43.000 42.059 -0.125 0.000 1.200 198 L HN 0.446 nan 8.230 nan 0.000 0.436 199 K N 0.894 121.267 120.400 -0.046 0.000 2.009 199 K HA -0.148 4.168 4.320 -0.008 0.000 0.210 199 K C -0.096 176.501 176.600 -0.006 0.000 1.049 199 K CA 2.056 58.327 56.287 -0.026 0.000 0.929 199 K CB 0.242 32.724 32.500 -0.030 0.000 0.714 199 K HN 0.947 nan 8.250 nan 0.000 0.440 200 D N -3.222 117.173 120.400 -0.008 0.000 3.182 200 D HA -0.090 4.545 4.640 -0.008 0.000 0.352 200 D C 0.388 176.690 176.300 0.003 0.000 1.421 200 D CA -0.526 53.478 54.000 0.007 0.000 0.912 200 D CB -0.179 40.624 40.800 0.005 0.000 1.461 200 D HN -0.097 nan 8.370 nan 0.000 0.548 201 Q N 0.043 119.850 119.800 0.012 0.000 2.368 201 Q HA -0.101 4.235 4.340 -0.008 0.000 0.210 201 Q C 1.420 177.419 176.000 -0.002 0.000 0.982 201 Q CA 2.501 58.312 55.803 0.014 0.000 0.884 201 Q CB -1.931 26.824 28.738 0.029 0.000 0.933 201 Q HN 0.710 nan 8.270 nan 0.000 0.460 202 T N -2.157 112.389 114.554 -0.012 0.000 3.085 202 T HA 0.019 4.364 4.350 -0.008 0.000 0.263 202 T C 0.240 174.912 174.700 -0.047 0.000 1.127 202 T CA 0.624 62.710 62.100 -0.024 0.000 1.103 202 T CB -0.246 68.608 68.868 -0.023 0.000 0.921 202 T HN 0.545 nan 8.240 nan 0.000 0.510 203 E N 0.406 120.574 120.200 -0.054 0.000 3.286 203 E HA -0.184 4.161 4.350 -0.008 0.000 0.292 203 E C 0.166 176.706 176.600 -0.102 0.000 0.928 203 E CA 0.556 56.902 56.400 -0.089 0.000 0.982 203 E CB -2.360 27.272 29.700 -0.113 0.000 1.500 203 E HN 0.905 nan 8.360 nan 0.000 0.441 204 I N -1.875 118.649 120.570 -0.077 0.000 2.823 204 I HA 0.294 4.459 4.170 -0.008 0.000 0.290 204 I C 1.257 177.325 176.117 -0.083 0.000 1.091 204 I CA -1.155 60.099 61.300 -0.076 0.000 1.365 204 I CB 0.495 38.462 38.000 -0.056 0.000 1.427 204 I HN -0.096 nan 8.210 nan 0.000 0.583 205 V N 2.505 122.368 119.914 -0.084 0.000 2.963 205 V HA 0.188 4.303 4.120 -0.008 0.000 0.306 205 V C 1.488 177.537 176.094 -0.075 0.000 1.077 205 V CA 0.080 62.324 62.300 -0.093 0.000 1.124 205 V CB 0.957 32.721 31.823 -0.097 0.000 0.987 205 V HN 1.064 nan 8.190 nan 0.000 0.487 206 R N 2.264 122.714 120.500 -0.084 0.000 2.119 206 R HA 0.394 4.729 4.340 -0.008 0.000 0.222 206 R C 1.469 177.737 176.300 -0.053 0.000 1.088 206 R CA 1.554 57.618 56.100 -0.061 0.000 0.984 206 R CB -0.127 30.141 30.300 -0.055 0.000 0.884 206 R HN 1.523 nan 8.270 nan 0.000 0.447 207 G N -0.019 108.743 108.800 -0.063 0.000 2.901 207 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.194 207 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.194 207 G C -0.840 174.032 174.900 -0.047 0.000 1.020 207 G CA 0.021 45.093 45.100 -0.046 0.000 0.787 207 G HN 0.537 nan 8.290 nan 0.000 0.477 208 D N 0.365 120.730 120.400 -0.059 0.000 2.449 208 D HA 0.683 5.319 4.640 -0.008 0.000 0.250 208 D C -0.174 176.078 176.300 -0.079 0.000 1.050 208 D CA -0.898 53.070 54.000 -0.053 0.000 1.024 208 D CB 1.628 42.407 40.800 -0.034 0.000 1.218 208 D HN 0.274 nan 8.370 nan 0.000 0.566 209 I N 0.193 120.733 120.570 -0.049 0.000 2.406 209 I HA 0.317 4.482 4.170 -0.008 0.000 0.290 209 I C -0.655 175.463 176.117 0.002 0.000 0.999 209 I CA -1.052 60.222 61.300 -0.043 0.000 1.124 209 I CB 2.067 40.056 38.000 -0.018 0.000 1.289 209 I HN 0.043 nan 8.210 nan 0.000 0.441 210 V N 4.772 124.711 119.914 0.043 0.000 2.628 210 V HA 0.284 4.399 4.120 -0.008 0.000 0.306 210 V C -0.234 175.969 176.094 0.181 0.000 1.045 210 V CA -0.738 61.642 62.300 0.133 0.000 0.905 210 V CB 2.271 34.223 31.823 0.214 0.000 0.997 210 V HN 0.655 nan 8.190 nan 0.000 0.436 211 D N 2.995 123.461 120.400 0.111 0.000 2.312 211 D HA 0.236 4.871 4.640 -0.008 0.000 0.252 211 D C 0.790 177.119 176.300 0.049 0.000 1.150 211 D CA -0.129 53.916 54.000 0.076 0.000 0.870 211 D CB 1.444 42.270 40.800 0.043 0.000 1.153 211 D HN 0.615 nan 8.370 nan 0.000 0.457 212 I N 0.354 120.935 120.570 0.018 0.000 3.956 212 I HA 0.189 4.354 4.170 -0.008 0.000 0.333 212 I C 0.501 176.581 176.117 -0.062 0.000 1.302 212 I CA -0.546 60.710 61.300 -0.073 0.000 1.122 212 I CB 0.041 37.960 38.000 -0.134 0.000 1.013 212 I HN -0.072 nan 8.210 nan 0.000 0.405 213 K N 3.196 123.580 120.400 -0.026 0.000 2.530 213 K HA -0.012 4.303 4.320 -0.008 0.000 0.280 213 K C 0.276 176.843 176.600 -0.056 0.000 1.004 213 K CA 0.641 56.907 56.287 -0.035 0.000 1.071 213 K CB -0.126 32.364 32.500 -0.016 0.000 0.876 213 K HN 0.328 nan 8.250 nan 0.000 0.487 214 N N 0.660 119.316 118.700 -0.074 0.000 2.725 214 N HA -0.181 4.554 4.740 -0.008 0.000 0.249 214 N C -0.377 175.074 175.510 -0.098 0.000 1.103 214 N CA 1.583 54.584 53.050 -0.082 0.000 0.707 214 N CB -1.397 37.055 38.487 -0.057 0.000 1.043 214 N HN 0.842 nan 8.380 nan 0.000 0.553 215 T N -4.264 110.212 114.554 -0.131 0.000 2.905 215 T HA 0.394 4.739 4.350 -0.008 0.000 0.283 215 T C 0.781 175.359 174.700 -0.203 0.000 1.031 215 T CA -0.680 61.333 62.100 -0.145 0.000 1.002 215 T CB 1.625 70.401 68.868 -0.155 0.000 1.200 215 T HN -0.231 nan 8.240 nan 0.000 0.560 216 D N -0.030 120.254 120.400 -0.194 0.000 2.310 216 D HA 0.028 4.663 4.640 -0.008 0.000 0.212 216 D C 1.446 177.527 176.300 -0.366 0.000 0.965 216 D CA 0.729 54.585 54.000 -0.240 0.000 0.879 216 D CB -0.060 40.655 40.800 -0.142 0.000 0.921 216 D HN 0.423 nan 8.370 nan 0.000 0.510 217 L N 0.402 121.443 121.223 -0.304 0.000 2.653 217 L HA 0.109 4.444 4.340 -0.008 0.000 0.231 217 L C 0.446 177.175 176.870 -0.234 0.000 1.153 217 L CA -0.204 54.507 54.840 -0.216 0.000 0.933 217 L CB 0.209 42.151 42.059 -0.194 0.000 1.175 217 L HN -0.223 nan 8.230 nan 0.000 0.473 218 D N -0.062 120.100 120.400 -0.397 0.000 2.347 218 D HA 0.120 4.755 4.640 -0.008 0.000 0.235 218 D C 0.016 176.058 176.300 -0.429 0.000 1.149 218 D CA -0.182 53.663 54.000 -0.258 0.000 0.850 218 D CB 0.706 41.395 40.800 -0.185 0.000 1.061 218 D HN -0.004 nan 8.370 nan 0.000 0.487 219 F N 2.278 122.173 119.950 -0.093 0.000 2.698 219 F HA 0.308 4.830 4.527 -0.008 0.000 0.304 219 F C 1.947 177.692 175.800 -0.090 0.000 1.108 219 F CA -0.499 57.434 58.000 -0.111 0.000 1.263 219 F CB 0.364 39.267 39.000 -0.162 0.000 1.013 219 F HN 0.222 nan 8.300 nan 0.000 0.532 220 R N 0.160 120.688 120.500 0.047 0.000 2.170 220 R HA -0.129 4.206 4.340 -0.008 0.000 0.242 220 R C 0.847 177.149 176.300 0.004 0.000 1.145 220 R CA 1.057 57.169 56.100 0.020 0.000 0.984 220 R CB -0.080 30.222 30.300 0.003 0.000 0.869 220 R HN 0.298 nan 8.270 nan 0.000 0.455 221 Q N 0.732 120.528 119.800 -0.007 0.000 2.322 221 Q HA 0.093 4.429 4.340 -0.008 0.000 0.265 221 Q C -1.004 175.001 176.000 0.008 0.000 0.985 221 Q CA -0.411 55.383 55.803 -0.015 0.000 0.849 221 Q CB 1.618 30.333 28.738 -0.039 0.000 1.274 221 Q HN 0.111 nan 8.270 nan 0.000 0.449 222 E N 3.337 123.543 120.200 0.011 0.000 2.604 222 E HA -0.138 4.207 4.350 -0.008 0.000 0.267 222 E C -0.935 175.693 176.600 0.045 0.000 0.970 222 E CA 0.981 57.403 56.400 0.036 0.000 0.956 222 E CB 0.495 30.197 29.700 0.004 0.000 0.939 222 E HN 0.497 nan 8.360 nan 0.000 0.465 223 K N 2.918 123.387 120.400 0.115 0.000 2.587 223 K HA 0.184 4.499 4.320 -0.008 0.000 0.276 223 K C -1.254 175.435 176.600 0.149 0.000 0.956 223 K CA -0.899 55.443 56.287 0.091 0.000 0.857 223 K CB 0.994 33.477 32.500 -0.029 0.000 1.431 223 K HN 0.420 nan 8.250 nan 0.000 0.420 224 Q N 1.756 121.601 119.800 0.076 0.000 2.332 224 Q HA 0.155 4.490 4.340 -0.008 0.000 0.263 224 Q C 0.830 176.869 176.000 0.064 0.000 0.979 224 Q CA -0.047 55.793 55.803 0.062 0.000 0.885 224 Q CB 0.935 29.696 28.738 0.038 0.000 1.218 224 Q HN 0.658 nan 8.270 nan 0.000 0.405 225 L N 1.751 122.960 121.223 -0.022 0.000 2.191 225 L HA -0.229 4.106 4.340 -0.008 0.000 0.212 225 L C 2.157 178.867 176.870 -0.266 0.000 1.103 225 L CA 1.207 55.900 54.840 -0.246 0.000 0.769 225 L CB -0.395 41.387 42.059 -0.462 0.000 0.908 225 L HN 0.772 nan 8.230 nan 0.000 0.438 226 S N -0.627 115.053 115.700 -0.033 0.000 2.402 226 S HA -0.237 4.228 4.470 -0.008 0.000 0.233 226 S C 1.536 176.173 174.600 0.062 0.000 1.030 226 S CA 1.636 59.888 58.200 0.087 0.000 1.003 226 S CB -0.781 62.478 63.200 0.098 0.000 0.813 226 S HN 0.552 nan 8.310 nan 0.000 0.477 227 N N 2.322 121.023 118.700 0.002 0.000 2.025 227 N HA -0.095 4.640 4.740 -0.008 0.000 0.194 227 N C 2.155 177.653 175.510 -0.019 0.000 1.044 227 N CA 1.220 54.258 53.050 -0.020 0.000 0.851 227 N CB -0.475 37.962 38.487 -0.083 0.000 1.036 227 N HN 0.559 nan 8.380 nan 0.000 0.422 228 A N 1.164 123.950 122.820 -0.057 0.000 1.908 228 A HA -0.122 4.193 4.320 -0.008 0.000 0.218 228 A C 1.926 179.567 177.584 0.096 0.000 1.181 228 A CA 1.196 53.216 52.037 -0.028 0.000 0.627 228 A CB -1.065 17.952 19.000 0.029 0.000 0.818 228 A HN 0.316 nan 8.150 nan 0.000 0.445 229 F N 0.007 119.976 119.950 0.031 0.000 2.269 229 F HA -0.160 4.362 4.527 -0.008 0.000 0.301 229 F C 1.711 177.561 175.800 0.083 0.000 1.082 229 F CA 0.681 58.701 58.000 0.034 0.000 1.360 229 F CB -0.025 38.975 39.000 0.000 0.000 1.041 229 F HN 0.265 nan 8.300 nan 0.000 0.512 230 N N -0.003 118.840 118.700 0.237 0.000 2.270 230 N HA -0.010 4.725 4.740 -0.008 0.000 0.198 230 N C 0.582 176.157 175.510 0.108 0.000 1.117 230 N CA 0.123 53.267 53.050 0.156 0.000 0.845 230 N CB 0.221 38.776 38.487 0.113 0.000 0.980 230 N HN 0.032 nan 8.380 nan 0.000 0.486 231 S N 1.650 117.413 115.700 0.106 0.000 2.589 231 S HA 0.032 4.498 4.470 -0.008 0.000 0.265 231 S C 1.082 175.725 174.600 0.072 0.000 1.342 231 S CA -0.147 58.090 58.200 0.062 0.000 1.005 231 S CB 0.614 63.832 63.200 0.029 0.000 0.909 231 S HN 0.412 nan 8.310 nan 0.000 0.555 232 N N 1.615 120.343 118.700 0.046 0.000 2.184 232 N HA 0.157 4.892 4.740 -0.008 0.000 0.206 232 N C -0.086 175.451 175.510 0.045 0.000 1.151 232 N CA -0.155 52.924 53.050 0.048 0.000 0.878 232 N CB -0.384 38.123 38.487 0.034 0.000 1.014 232 N HN 0.562 nan 8.380 nan 0.000 0.512 233 M N 1.259 120.881 119.600 0.037 0.000 2.260 233 M HA -0.027 4.448 4.480 -0.008 0.000 0.348 233 M C 1.385 177.726 176.300 0.069 0.000 1.342 233 M CA 0.169 55.491 55.300 0.036 0.000 1.040 233 M CB 0.580 33.185 32.600 0.008 0.000 1.810 233 M HN 0.284 nan 8.290 nan 0.000 0.453 234 E N 2.199 122.442 120.200 0.072 0.000 2.171 234 E HA -0.272 4.073 4.350 -0.008 0.000 0.197 234 E C 1.312 177.989 176.600 0.128 0.000 0.997 234 E CA 1.609 58.063 56.400 0.089 0.000 0.810 234 E CB -0.128 29.617 29.700 0.076 0.000 0.738 234 E HN 0.643 nan 8.360 nan 0.000 0.467 235 Q N 0.419 120.313 119.800 0.157 0.000 2.084 235 Q HA -0.080 4.256 4.340 -0.008 0.000 0.202 235 Q C 2.508 178.664 176.000 0.261 0.000 0.978 235 Q CA 1.582 57.531 55.803 0.244 0.000 0.844 235 Q CB -0.302 28.636 28.738 0.332 0.000 0.898 235 Q HN 0.364 nan 8.270 nan 0.000 0.426 236 V N 1.268 121.291 119.914 0.181 0.000 2.358 236 V HA -0.266 3.849 4.120 -0.008 0.000 0.246 236 V C 2.329 178.549 176.094 0.211 0.000 1.047 236 V CA 1.769 64.195 62.300 0.210 0.000 1.035 236 V CB -0.476 31.445 31.823 0.162 0.000 0.658 236 V HN 0.392 nan 8.190 nan 0.000 0.452 237 Q N -0.783 119.114 119.800 0.161 0.000 2.119 237 Q HA -0.200 4.135 4.340 -0.008 0.000 0.201 237 Q C 2.254 178.335 176.000 0.135 0.000 0.972 237 Q CA 1.545 57.429 55.803 0.136 0.000 0.847 237 Q CB -0.301 28.497 28.738 0.100 0.000 0.903 237 Q HN 0.553 nan 8.270 nan 0.000 0.433 238 L N -0.316 120.996 121.223 0.148 0.000 2.079 238 L HA -0.128 4.207 4.340 -0.008 0.000 0.210 238 L C 1.858 178.810 176.870 0.137 0.000 1.081 238 L CA 1.548 56.467 54.840 0.132 0.000 0.752 238 L CB -0.141 42.003 42.059 0.141 0.000 0.896 238 L HN 0.018 nan 8.230 nan 0.000 0.433 239 V N -0.890 119.136 119.914 0.188 0.000 3.645 239 V HA 0.104 4.220 4.120 -0.008 0.000 0.275 239 V C 0.788 177.012 176.094 0.217 0.000 1.356 239 V CA 0.287 62.703 62.300 0.193 0.000 1.051 239 V CB -0.370 31.586 31.823 0.223 0.000 0.828 239 V HN 0.684 nan 8.190 nan 0.000 0.441 240 K N 0.383 120.916 120.400 0.222 0.000 3.200 240 K HA -0.134 4.181 4.320 -0.008 0.000 0.272 240 K C 0.363 177.170 176.600 0.346 0.000 1.150 240 K CA 0.395 56.831 56.287 0.250 0.000 0.801 240 K CB -1.843 30.775 32.500 0.196 0.000 1.269 240 K HN 0.813 nan 8.250 nan 0.000 0.500 241 G N -0.321 108.673 108.800 0.323 0.000 2.470 241 G HA2 0.287 4.242 3.960 -0.008 0.000 0.145 241 G HA3 0.287 4.242 3.960 -0.008 0.000 0.145 241 G C -1.532 173.612 174.900 0.407 0.000 1.223 241 G CA -0.619 44.671 45.100 0.317 0.000 1.058 241 G HN 0.084 nan 8.290 nan 0.000 0.469 242 I N 0.815 121.623 120.570 0.397 0.000 2.509 242 I HA 0.629 4.794 4.170 -0.008 0.000 0.293 242 I C -1.258 175.145 176.117 0.476 0.000 1.020 242 I CA -0.449 61.134 61.300 0.472 0.000 1.088 242 I CB 2.383 40.596 38.000 0.355 0.000 1.267 242 I HN 0.400 nan 8.210 nan 0.000 0.430 243 D N 3.915 124.671 120.400 0.593 0.000 3.602 243 D HA 0.270 4.905 4.640 -0.008 0.000 0.275 243 D C -1.159 175.079 176.300 -0.104 0.000 1.348 243 D CA -0.350 53.818 54.000 0.280 0.000 0.768 243 D CB 0.228 41.136 40.800 0.180 0.000 1.373 243 D HN 0.532 nan 8.370 nan 0.000 0.683 244 H N -0.939 118.282 119.070 0.251 0.000 3.012 244 H HA 0.545 5.096 4.556 -0.008 0.000 0.367 244 H C -2.506 172.905 175.328 0.137 0.000 1.211 244 H CA -1.575 54.545 56.048 0.119 0.000 1.139 244 H CB 1.905 31.719 29.762 0.088 0.000 1.838 244 H HN -0.092 nan 8.280 nan 0.000 0.550 245 P HA 0.184 nan 4.420 nan 0.000 0.287 245 P C -1.035 176.257 177.300 -0.014 0.000 1.281 245 P CA -0.150 63.011 63.100 0.101 0.000 0.781 245 P CB 0.358 32.066 31.700 0.013 0.000 0.903 246 F N 2.218 122.274 119.950 0.177 0.000 2.458 246 F HA 0.381 4.903 4.527 -0.008 0.000 0.336 246 F C 0.503 176.377 175.800 0.124 0.000 1.114 246 F CA -0.758 57.356 58.000 0.190 0.000 0.987 246 F CB 1.152 40.251 39.000 0.165 0.000 1.130 246 F HN -0.004 nan 8.300 nan 0.000 0.458 247 L N 5.028 126.390 121.223 0.231 0.000 2.260 247 L HA 0.347 4.682 4.340 -0.008 0.000 0.289 247 L C -0.243 176.714 176.870 0.146 0.000 1.057 247 L CA -0.552 54.377 54.840 0.149 0.000 0.811 247 L CB 0.487 42.602 42.059 0.094 0.000 1.184 247 L HN 0.460 nan 8.230 nan 0.000 0.429 248 L N 3.200 124.491 121.223 0.113 0.000 2.485 248 L HA 0.014 4.350 4.340 -0.008 0.000 0.275 248 L C 1.059 177.965 176.870 0.060 0.000 1.207 248 L CA -0.255 54.633 54.840 0.080 0.000 0.855 248 L CB 0.520 42.609 42.059 0.049 0.000 1.114 248 L HN 0.610 nan 8.230 nan 0.000 0.485 249 D N 0.806 121.235 120.400 0.049 0.000 2.123 249 D HA -0.058 4.577 4.640 -0.008 0.000 0.200 249 D C 0.399 176.714 176.300 0.025 0.000 0.976 249 D CA 1.422 55.444 54.000 0.037 0.000 0.831 249 D CB 0.227 41.046 40.800 0.032 0.000 0.974 249 D HN 0.544 nan 8.370 nan 0.000 0.469 250 Q N 0.235 120.046 119.800 0.018 0.000 2.330 250 Q HA 0.406 4.741 4.340 -0.008 0.000 0.269 250 Q C -1.111 174.897 176.000 0.014 0.000 1.022 250 Q CA -0.763 55.048 55.803 0.014 0.000 0.796 250 Q CB 2.516 31.260 28.738 0.009 0.000 1.271 250 Q HN -0.046 nan 8.270 nan 0.000 0.450 251 L N 1.576 122.808 121.223 0.016 0.000 2.375 251 L HA 0.788 5.124 4.340 -0.008 0.000 0.271 251 L C 0.480 177.361 176.870 0.018 0.000 1.107 251 L CA 0.685 55.535 54.840 0.016 0.000 0.806 251 L CB 1.521 43.590 42.059 0.015 0.000 1.146 251 L HN 0.778 nan 8.230 nan 0.000 0.447 252 G N 2.018 110.832 108.800 0.022 0.000 2.521 252 G HA2 0.022 3.977 3.960 -0.008 0.000 0.589 252 G HA3 0.022 3.977 3.960 -0.008 0.000 0.589 252 G C -0.263 174.669 174.900 0.054 0.000 1.501 252 G CA -0.761 44.357 45.100 0.030 0.000 0.887 252 G HN 0.485 nan 8.290 nan 0.000 0.654 253 L N 1.254 122.509 121.223 0.055 0.000 2.265 253 L HA 0.077 4.412 4.340 -0.008 0.000 0.215 253 L C 2.562 179.519 176.870 0.145 0.000 1.117 253 L CA 2.662 57.554 54.840 0.087 0.000 0.782 253 L CB -0.282 41.796 42.059 0.032 0.000 0.914 253 L HN 0.779 nan 8.230 nan 0.000 0.441 254 D N -1.459 119.003 120.400 0.103 0.000 2.348 254 D HA -0.131 4.505 4.640 -0.008 0.000 0.216 254 D C 0.978 177.417 176.300 0.231 0.000 0.970 254 D CA 0.398 54.461 54.000 0.105 0.000 0.889 254 D CB -0.185 40.643 40.800 0.047 0.000 0.912 254 D HN 0.146 nan 8.370 nan 0.000 0.524 255 K N 1.300 121.841 120.400 0.235 0.000 2.159 255 K HA 0.088 4.403 4.320 -0.008 0.000 0.266 255 K C -0.486 176.109 176.600 -0.008 0.000 0.975 255 K CA -0.454 55.921 56.287 0.146 0.000 0.865 255 K CB 1.556 34.082 32.500 0.044 0.000 1.087 255 K HN 0.074 nan 8.250 nan 0.000 0.446 256 E N 4.641 124.732 120.200 -0.182 0.000 2.104 256 E HA -0.012 4.333 4.350 -0.008 0.000 0.278 256 E C 0.183 176.521 176.600 -0.435 0.000 1.127 256 E CA -0.135 55.830 56.400 -0.724 0.000 0.897 256 E CB 0.785 30.161 29.700 -0.539 0.000 1.043 256 E HN 0.449 nan 8.360 nan 0.000 0.410 257 Q N 2.453 121.970 119.800 -0.471 0.000 2.269 257 Q HA 0.132 4.468 4.340 -0.008 0.000 0.201 257 Q C 0.147 175.992 176.000 -0.258 0.000 0.946 257 Q CA 0.847 56.488 55.803 -0.270 0.000 0.877 257 Q CB 0.719 29.336 28.738 -0.202 0.000 0.963 257 Q HN 0.573 nan 8.270 nan 0.000 0.472 258 A N 0.382 122.981 122.820 -0.368 0.000 2.606 258 A HA 0.724 5.039 4.320 -0.008 0.000 0.293 258 A C -1.267 176.079 177.584 -0.398 0.000 1.082 258 A CA -0.678 51.152 52.037 -0.345 0.000 0.685 258 A CB 1.887 20.656 19.000 -0.386 0.000 1.284 258 A HN 0.070 nan 8.150 nan 0.000 0.408 259 R N 1.120 121.431 120.500 -0.314 0.000 2.510 259 R HA 0.516 4.851 4.340 -0.008 0.000 0.287 259 R C -2.385 173.798 176.300 -0.194 0.000 1.084 259 R CA -0.619 55.325 56.100 -0.260 0.000 0.934 259 R CB 1.351 31.542 30.300 -0.183 0.000 1.201 259 R HN 0.695 nan 8.270 nan 0.000 0.431 260 L N 3.436 124.539 121.223 -0.200 0.000 2.272 260 L HA 0.540 4.875 4.340 -0.008 0.000 0.289 260 L C -1.102 175.737 176.870 -0.051 0.000 1.032 260 L CA 0.292 55.090 54.840 -0.069 0.000 0.810 260 L CB 1.975 44.017 42.059 -0.028 0.000 1.205 260 L HN 0.610 nan 8.230 nan 0.000 0.422 261 T N 5.522 120.064 114.554 -0.019 0.000 2.893 261 T HA 0.667 5.012 4.350 -0.008 0.000 0.293 261 T C -1.518 173.118 174.700 -0.108 0.000 1.027 261 T CA -0.370 61.696 62.100 -0.056 0.000 0.988 261 T CB 1.658 70.494 68.868 -0.053 0.000 1.043 261 T HN 0.446 nan 8.240 nan 0.000 0.461 262 L N 3.769 124.891 121.223 -0.169 0.000 2.555 262 L HA 0.440 4.775 4.340 -0.008 0.000 0.264 262 L C -0.352 176.428 176.870 -0.149 0.000 0.972 262 L CA 0.164 54.854 54.840 -0.250 0.000 0.876 262 L CB 0.391 42.143 42.059 -0.512 0.000 1.216 262 L HN 0.704 nan 8.230 nan 0.000 0.415 263 D N 1.976 122.315 120.400 -0.102 0.000 3.798 263 D HA -0.301 4.334 4.640 -0.008 0.000 0.150 263 D C 0.261 176.527 176.300 -0.056 0.000 0.953 263 D CA 1.846 55.804 54.000 -0.069 0.000 1.089 263 D CB -0.179 40.582 40.800 -0.066 0.000 0.535 263 D HN 0.730 nan 8.370 nan 0.000 0.563 264 D N 0.050 120.422 120.400 -0.047 0.000 2.349 264 D HA 0.113 4.748 4.640 -0.008 0.000 0.224 264 D C -0.091 176.191 176.300 -0.030 0.000 1.029 264 D CA 0.920 54.900 54.000 -0.033 0.000 0.879 264 D CB 0.219 41.003 40.800 -0.026 0.000 0.906 264 D HN 0.060 nan 8.370 nan 0.000 0.528 265 T N -0.258 114.267 114.554 -0.049 0.000 2.797 265 T HA 0.532 4.877 4.350 -0.008 0.000 0.279 265 T C -0.261 174.410 174.700 -0.050 0.000 0.991 265 T CA -0.826 61.244 62.100 -0.049 0.000 0.979 265 T CB 1.647 70.471 68.868 -0.074 0.000 0.943 265 T HN -0.027 nan 8.240 nan 0.000 0.444 266 S N 3.092 118.784 115.700 -0.013 0.000 2.569 266 S HA 0.791 5.256 4.470 -0.008 0.000 0.280 266 S C -1.218 173.391 174.600 0.015 0.000 1.111 266 S CA -0.938 57.255 58.200 -0.011 0.000 0.887 266 S CB 1.268 64.464 63.200 -0.006 0.000 1.095 266 S HN 0.527 nan 8.310 nan 0.000 0.476 267 I N 2.604 123.140 120.570 -0.056 0.000 2.418 267 I HA 0.384 4.549 4.170 -0.008 0.000 0.287 267 I C -0.309 175.746 176.117 -0.104 0.000 1.008 267 I CA -0.417 60.836 61.300 -0.078 0.000 1.104 267 I CB 1.754 39.559 38.000 -0.325 0.000 1.264 267 I HN 0.675 nan 8.210 nan 0.000 0.438 268 S N 5.086 120.817 115.700 0.051 0.000 2.489 268 S HA 0.650 5.115 4.470 -0.008 0.000 0.291 268 S C -0.169 174.345 174.600 -0.142 0.000 1.151 268 S CA -0.570 57.593 58.200 -0.061 0.000 1.082 268 S CB 2.265 65.560 63.200 0.158 0.000 1.019 268 S HN 0.324 nan 8.310 nan 0.000 0.492 269 V N 3.884 123.515 119.914 -0.472 0.000 2.448 269 V HA 0.587 4.702 4.120 -0.008 0.000 0.295 269 V C -1.147 174.516 176.094 -0.717 0.000 1.025 269 V CA -0.614 61.384 62.300 -0.503 0.000 0.859 269 V CB 0.737 32.233 31.823 -0.544 0.000 0.988 269 V HN 0.757 nan 8.190 nan 0.000 0.431 270 F N 2.008 121.808 119.950 -0.250 0.000 2.532 270 F HA 0.811 5.333 4.527 -0.008 0.000 0.321 270 F C 0.290 175.978 175.800 -0.186 0.000 1.089 270 F CA -0.475 57.425 58.000 -0.168 0.000 0.926 270 F CB 2.428 41.360 39.000 -0.113 0.000 1.168 270 F HN 0.497 nan 8.300 nan 0.000 0.459 271 T N 0.036 114.613 114.554 0.039 0.000 2.840 271 T HA 0.277 4.622 4.350 -0.008 0.000 0.317 271 T C -0.764 173.950 174.700 0.024 0.000 1.401 271 T CA -0.660 61.442 62.100 0.003 0.000 1.028 271 T CB 1.290 70.134 68.868 -0.041 0.000 1.317 271 T HN 0.682 nan 8.240 nan 0.000 0.495 272 D N 1.161 121.573 120.400 0.020 0.000 2.363 272 D HA 0.146 4.781 4.640 -0.008 0.000 0.214 272 D C 0.360 176.661 176.300 0.002 0.000 1.093 272 D CA -0.061 53.947 54.000 0.014 0.000 0.837 272 D CB 0.308 41.115 40.800 0.012 0.000 0.948 272 D HN 0.298 nan 8.370 nan 0.000 0.507 273 Q N 0.854 120.655 119.800 0.002 0.000 2.260 273 Q HA 0.248 4.583 4.340 -0.008 0.000 0.238 273 Q C -1.645 174.364 176.000 0.016 0.000 0.948 273 Q CA -1.618 54.187 55.803 0.004 0.000 0.895 273 Q CB 1.234 29.973 28.738 0.002 0.000 1.218 273 Q HN 0.051 nan 8.270 nan 0.000 0.470 274 P HA -0.015 nan 4.420 nan 0.000 0.235 274 P C 0.098 177.429 177.300 0.052 0.000 1.177 274 P CA 0.630 63.750 63.100 0.033 0.000 0.785 274 P CB 0.619 32.338 31.700 0.030 0.000 0.885 275 S N -0.698 115.037 115.700 0.058 0.000 2.627 275 S HA 0.670 5.135 4.470 -0.008 0.000 0.283 275 S C -1.145 173.519 174.600 0.107 0.000 1.127 275 S CA -0.846 57.410 58.200 0.092 0.000 0.863 275 S CB 1.450 64.703 63.200 0.088 0.000 1.121 275 S HN -0.126 nan 8.310 nan 0.000 0.479 276 I N 2.134 122.805 120.570 0.169 0.000 2.468 276 I HA 0.375 4.540 4.170 -0.008 0.000 0.285 276 I C -1.010 175.266 176.117 0.265 0.000 1.039 276 I CA -1.030 60.386 61.300 0.193 0.000 1.074 276 I CB 2.141 40.260 38.000 0.198 0.000 1.228 276 I HN 0.445 nan 8.210 nan 0.000 0.436 277 V N 7.322 127.353 119.914 0.195 0.000 2.432 277 V HA 0.358 4.473 4.120 -0.008 0.000 0.271 277 V C 0.240 176.439 176.094 0.175 0.000 1.046 277 V CA -0.136 62.285 62.300 0.201 0.000 0.945 277 V CB 1.303 33.188 31.823 0.102 0.000 0.992 277 V HN 0.454 nan 8.190 nan 0.000 0.471 278 I N 6.039 126.771 120.570 0.270 0.000 2.362 278 I HA 0.409 4.575 4.170 -0.008 0.000 0.289 278 I C -0.881 175.353 176.117 0.195 0.000 0.994 278 I CA -0.368 60.989 61.300 0.095 0.000 1.158 278 I CB 1.421 39.405 38.000 -0.026 0.000 1.315 278 I HN 0.518 nan 8.210 nan 0.000 0.451 279 F N 5.749 125.638 119.950 -0.102 0.000 2.477 279 F HA 0.343 4.866 4.527 -0.007 0.000 0.335 279 F C 0.775 176.554 175.800 -0.035 0.000 1.130 279 F CA -0.932 57.047 58.000 -0.035 0.000 0.948 279 F CB 1.665 40.643 39.000 -0.037 0.000 1.154 279 F HN 0.439 nan 8.300 nan 0.000 0.439 280 T N 3.292 117.581 114.554 -0.441 0.000 3.332 280 T HA 0.468 4.814 4.350 -0.008 0.000 0.246 280 T C 0.755 175.025 174.700 -0.716 0.000 0.943 280 T CA 0.030 61.876 62.100 -0.424 0.000 0.922 280 T CB -0.709 68.151 68.868 -0.013 0.000 1.086 280 T HN 1.618 nan 8.240 nan 0.000 0.590 281 A N 1.726 123.695 122.820 -1.419 0.000 2.466 281 A HA -0.175 4.141 4.320 -0.008 0.000 0.295 281 A C 0.707 177.677 177.584 -1.023 0.000 1.465 281 A CA 0.293 51.578 52.037 -1.253 0.000 0.744 281 A CB -2.323 16.413 19.000 -0.440 0.000 1.098 281 A HN 0.695 nan 8.150 nan 0.000 0.402 282 N N 0.283 118.396 118.700 -0.978 0.000 3.115 282 N HA 0.228 4.964 4.740 -0.008 0.000 0.305 282 N C 0.311 175.779 175.510 -0.070 0.000 1.305 282 N CA 0.265 53.081 53.050 -0.389 0.000 1.154 282 N CB -0.552 37.931 38.487 -0.008 0.000 1.454 282 N HN 0.695 nan 8.380 nan 0.000 0.551 283 F N 0.008 120.085 119.950 0.211 0.000 2.811 283 F HA 0.121 4.643 4.527 -0.008 0.000 0.301 283 F C 2.065 177.954 175.800 0.149 0.000 1.151 283 F CA -0.111 58.009 58.000 0.199 0.000 1.412 283 F CB -0.101 38.988 39.000 0.148 0.000 1.113 283 F HN 0.253 nan 8.300 nan 0.000 0.579 284 G N 0.998 109.981 108.800 0.304 0.000 2.591 284 G HA2 -0.381 3.574 3.960 -0.008 0.000 0.298 284 G HA3 -0.381 3.574 3.960 -0.008 0.000 0.298 284 G C 0.620 175.538 174.900 0.030 0.000 1.195 284 G CA 0.653 45.730 45.100 -0.039 0.000 0.989 284 G HN 0.268 nan 8.290 nan 0.000 0.551 285 D N 0.701 121.112 120.400 0.018 0.000 2.339 285 D HA 0.217 4.853 4.640 -0.008 0.000 0.217 285 D C 2.500 178.828 176.300 0.047 0.000 1.050 285 D CA 0.297 54.310 54.000 0.021 0.000 0.856 285 D CB 0.056 40.855 40.800 -0.002 0.000 0.922 285 D HN 0.360 nan 8.370 nan 0.000 0.518 286 L N 0.932 122.204 121.223 0.082 0.000 2.040 286 L HA -0.305 4.030 4.340 -0.008 0.000 0.228 286 L C 1.342 178.231 176.870 0.032 0.000 1.092 286 L CA 2.085 56.961 54.840 0.060 0.000 0.805 286 L CB -0.626 41.485 42.059 0.086 0.000 0.905 286 L HN 0.346 nan 8.230 nan 0.000 0.443 287 G N -0.282 108.552 108.800 0.057 0.000 2.246 287 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.273 287 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.273 287 G C 0.249 175.167 174.900 0.029 0.000 1.055 287 G CA 0.478 45.607 45.100 0.047 0.000 0.851 287 G HN 0.423 nan 8.290 nan 0.000 0.500 288 T N 0.269 114.836 114.554 0.023 0.000 2.946 288 T HA 0.283 4.628 4.350 -0.008 0.000 0.312 288 T C 1.059 175.774 174.700 0.025 0.000 1.066 288 T CA 0.248 62.336 62.100 -0.021 0.000 1.138 288 T CB 0.840 69.692 68.868 -0.026 0.000 1.014 288 T HN 0.356 nan 8.240 nan 0.000 0.544 289 L N 3.440 124.606 121.223 -0.094 0.000 2.265 289 L HA 0.363 4.698 4.340 -0.008 0.000 0.288 289 L C -0.825 175.971 176.870 -0.124 0.000 1.058 289 L CA -0.588 54.222 54.840 -0.051 0.000 0.809 289 L CB 0.384 42.390 42.059 -0.089 0.000 1.179 289 L HN 0.656 nan 8.230 nan 0.000 0.429 290 Y N 2.878 123.174 120.300 -0.006 0.000 2.345 290 Y HA 0.314 4.859 4.550 -0.008 0.000 0.331 290 Y C 0.179 176.003 175.900 -0.127 0.000 0.959 290 Y CA -0.803 57.208 58.100 -0.149 0.000 1.204 290 Y CB 0.573 38.862 38.460 -0.286 0.000 1.135 290 Y HN 0.508 nan 8.280 nan 0.000 0.477 291 H N 2.748 121.909 119.070 0.152 0.000 2.770 291 H HA -0.188 4.363 4.556 -0.008 0.000 0.309 291 H C 0.397 175.776 175.328 0.084 0.000 1.206 291 H CA 0.958 57.069 56.048 0.106 0.000 1.147 291 H CB -1.132 28.699 29.762 0.116 0.000 1.422 291 H HN 0.842 nan 8.280 nan 0.000 0.420 292 E N -2.361 117.913 120.200 0.123 0.000 4.071 292 E HA -0.186 4.159 4.350 -0.008 0.000 0.355 292 E C 0.210 176.860 176.600 0.083 0.000 0.653 292 E CA 1.366 57.814 56.400 0.079 0.000 1.298 292 E CB -0.849 28.896 29.700 0.074 0.000 1.712 292 E HN 0.683 nan 8.360 nan 0.000 0.416 293 K N 1.207 121.681 120.400 0.123 0.000 2.201 293 K HA 0.325 4.640 4.320 -0.008 0.000 0.278 293 K C 0.369 177.038 176.600 0.116 0.000 1.027 293 K CA -0.418 55.938 56.287 0.116 0.000 0.909 293 K CB 1.488 34.067 32.500 0.132 0.000 1.062 293 K HN -0.092 nan 8.250 nan 0.000 0.465 294 K N 3.129 123.578 120.400 0.083 0.000 2.349 294 K HA -0.024 4.291 4.320 -0.008 0.000 0.288 294 K C -0.202 176.455 176.600 0.095 0.000 1.058 294 K CA -0.129 56.205 56.287 0.078 0.000 0.953 294 K CB 0.690 33.218 32.500 0.048 0.000 0.997 294 K HN 0.478 nan 8.250 nan 0.000 0.477 295 Q N 3.516 123.395 119.800 0.132 0.000 2.311 295 Q HA 0.113 4.448 4.340 -0.008 0.000 0.272 295 Q C -0.397 175.655 176.000 0.086 0.000 1.012 295 Q CA -0.614 55.255 55.803 0.111 0.000 0.891 295 Q CB 0.854 29.686 28.738 0.157 0.000 1.201 295 Q HN 0.498 nan 8.270 nan 0.000 0.391 296 V N 1.525 121.472 119.914 0.056 0.000 2.837 296 V HA 0.318 4.433 4.120 -0.008 0.000 0.310 296 V C -0.190 175.933 176.094 0.050 0.000 1.059 296 V CA -0.914 61.419 62.300 0.055 0.000 1.004 296 V CB 1.242 33.087 31.823 0.036 0.000 1.045 296 V HN 0.933 nan 8.190 nan 0.000 0.465 297 H N 2.321 121.334 119.070 -0.094 0.000 3.094 297 H HA 0.156 4.707 4.556 -0.008 0.000 0.320 297 H C 0.707 175.861 175.328 -0.289 0.000 1.000 297 H CA 1.758 57.659 56.048 -0.246 0.000 1.413 297 H CB -0.672 28.865 29.762 -0.375 0.000 1.405 297 H HN 1.026 nan 8.280 nan 0.000 0.586 298 H N 0.643 119.326 119.070 -0.645 0.000 3.109 298 H HA -0.151 4.400 4.556 -0.008 0.000 0.245 298 H C 1.302 176.471 175.328 -0.265 0.000 1.187 298 H CA 0.179 55.888 56.048 -0.566 0.000 1.136 298 H CB -1.287 28.042 29.762 -0.721 0.000 1.243 298 H HN 0.824 nan 8.280 nan 0.000 0.328 299 G N 0.658 109.402 108.800 -0.094 0.000 3.234 299 G HA2 0.444 4.399 3.960 -0.008 0.000 0.221 299 G HA3 0.444 4.399 3.960 -0.008 0.000 0.221 299 G C 0.676 175.497 174.900 -0.132 0.000 1.229 299 G CA 0.608 45.660 45.100 -0.079 0.000 0.909 299 G HN 0.656 nan 8.290 nan 0.000 0.510 300 G N -0.863 107.862 108.800 -0.124 0.000 2.368 300 G HA2 0.452 4.407 3.960 -0.008 0.000 0.293 300 G HA3 0.452 4.407 3.960 -0.008 0.000 0.293 300 G C -1.923 172.970 174.900 -0.011 0.000 1.467 300 G CA -0.691 44.374 45.100 -0.059 0.000 0.804 300 G HN 0.559 nan 8.290 nan 0.000 0.535 301 I N 0.631 121.236 120.570 0.059 0.000 2.722 301 I HA 0.686 4.851 4.170 -0.008 0.000 0.292 301 I C 0.094 176.085 176.117 -0.210 0.000 1.267 301 I CA -0.544 60.678 61.300 -0.131 0.000 1.036 301 I CB 2.350 40.183 38.000 -0.278 0.000 1.281 301 I HN 0.922 nan 8.210 nan 0.000 0.423 302 T N 2.618 116.937 114.554 -0.393 0.000 2.936 302 T HA 0.619 4.965 4.350 -0.008 0.000 0.282 302 T C -0.662 173.649 174.700 -0.649 0.000 1.003 302 T CA -0.391 61.436 62.100 -0.455 0.000 1.005 302 T CB 1.375 69.928 68.868 -0.523 0.000 1.097 302 T HN 0.356 nan 8.240 nan 0.000 0.532 303 F N 0.323 120.333 119.950 0.099 0.000 2.769 303 F HA 0.319 4.841 4.527 -0.008 0.000 0.358 303 F C 0.098 175.980 175.800 0.138 0.000 1.285 303 F CA -0.875 57.221 58.000 0.161 0.000 1.199 303 F CB 0.978 40.173 39.000 0.325 0.000 1.558 303 F HN 0.589 nan 8.300 nan 0.000 0.583 304 E N 1.727 122.005 120.200 0.130 0.000 2.003 304 E HA 0.223 4.569 4.350 -0.008 0.000 0.279 304 E C -0.602 176.063 176.600 0.107 0.000 1.132 304 E CA -0.380 56.065 56.400 0.075 0.000 0.888 304 E CB 0.515 30.187 29.700 -0.046 0.000 1.056 304 E HN 0.363 nan 8.360 nan 0.000 0.399 305 C N 4.233 123.604 119.300 0.118 0.000 2.499 305 C HA 0.280 4.735 4.460 -0.008 0.000 0.386 305 C C 0.403 175.401 174.990 0.013 0.000 1.293 305 C CA -0.264 58.795 59.018 0.067 0.000 1.884 305 C CB -1.191 26.572 27.740 0.038 0.000 2.509 305 C HN 0.850 nan 8.230 nan 0.000 0.566 306 Q N 1.234 121.042 119.800 0.013 0.000 2.975 306 Q HA 0.447 4.782 4.340 -0.008 0.000 0.324 306 Q C -1.888 174.119 176.000 0.013 0.000 0.830 306 Q CA -0.879 54.916 55.803 -0.013 0.000 0.818 306 Q CB 0.596 29.313 28.738 -0.034 0.000 1.440 306 Q HN 0.262 nan 8.270 nan 0.000 0.475 307 V N 1.867 121.788 119.914 0.011 0.000 2.614 307 V HA 0.227 4.342 4.120 -0.008 0.000 0.291 307 V C 0.394 176.497 176.094 0.016 0.000 1.049 307 V CA 0.142 62.456 62.300 0.022 0.000 1.038 307 V CB 1.320 33.162 31.823 0.031 0.000 0.980 307 V HN 0.713 nan 8.190 nan 0.000 0.481 308 S N 7.159 122.871 115.700 0.020 0.000 2.558 308 S HA 0.113 4.579 4.470 -0.008 0.000 0.293 308 S C -2.000 172.597 174.600 -0.005 0.000 1.292 308 S CA -0.788 57.418 58.200 0.011 0.000 1.063 308 S CB 0.406 63.608 63.200 0.004 0.000 0.831 308 S HN 0.631 nan 8.310 nan 0.000 0.499 309 P HA 0.280 nan 4.420 nan 0.000 0.272 309 P C 0.811 178.089 177.300 -0.038 0.000 1.230 309 P CA 0.576 63.659 63.100 -0.028 0.000 0.788 309 P CB 0.170 31.843 31.700 -0.047 0.000 0.949 310 G N 0.608 109.386 108.800 -0.036 0.000 2.157 310 G HA2 -0.286 3.670 3.960 -0.008 0.000 0.239 310 G HA3 -0.286 3.670 3.960 -0.008 0.000 0.239 310 G C 1.035 175.920 174.900 -0.026 0.000 0.982 310 G CA 0.482 45.558 45.100 -0.039 0.000 0.650 310 G HN 0.629 nan 8.290 nan 0.000 0.527 311 S N -0.193 115.499 115.700 -0.014 0.000 2.474 311 S HA 0.019 4.484 4.470 -0.008 0.000 0.235 311 S C 1.670 176.269 174.600 -0.001 0.000 0.997 311 S CA 1.688 59.885 58.200 -0.004 0.000 0.949 311 S CB -0.034 63.170 63.200 0.007 0.000 0.766 311 S HN 0.472 nan 8.310 nan 0.000 0.517 312 E N 1.125 121.323 120.200 -0.004 0.000 2.204 312 E HA -0.029 4.317 4.350 -0.008 0.000 0.194 312 E C 1.915 178.512 176.600 -0.005 0.000 0.989 312 E CA 1.058 57.458 56.400 -0.001 0.000 0.824 312 E CB -0.164 29.535 29.700 -0.003 0.000 0.756 312 E HN 0.555 nan 8.360 nan 0.000 0.477 313 Q N -0.919 118.873 119.800 -0.013 0.000 2.316 313 Q HA 0.329 4.665 4.340 -0.008 0.000 0.235 313 Q C -0.096 175.895 176.000 -0.016 0.000 0.863 313 Q CA 0.332 56.126 55.803 -0.016 0.000 0.939 313 Q CB 1.169 29.893 28.738 -0.024 0.000 1.108 313 Q HN 0.162 nan 8.270 nan 0.000 0.522 314 I N 1.409 121.969 120.570 -0.016 0.000 2.698 314 I HA 0.224 4.389 4.170 -0.008 0.000 0.276 314 I C -1.993 174.120 176.117 -0.008 0.000 1.166 314 I CA -1.757 59.534 61.300 -0.016 0.000 1.101 314 I CB 1.772 39.756 38.000 -0.027 0.000 1.305 314 I HN -0.125 nan 8.210 nan 0.000 0.526 315 P HA -0.168 nan 4.420 nan 0.000 0.217 315 P C 1.022 178.326 177.300 0.006 0.000 1.148 315 P CA 1.391 64.494 63.100 0.005 0.000 0.828 315 P CB 0.287 31.991 31.700 0.007 0.000 0.783 316 E N -0.349 119.853 120.200 0.003 0.000 2.267 316 E HA -0.129 4.216 4.350 -0.008 0.000 0.197 316 E C 1.936 178.541 176.600 0.008 0.000 0.998 316 E CA 0.713 57.116 56.400 0.006 0.000 0.830 316 E CB -1.196 28.506 29.700 0.004 0.000 0.751 316 E HN 0.299 nan 8.360 nan 0.000 0.491 317 L N -0.675 120.550 121.223 0.004 0.000 2.201 317 L HA 0.062 4.397 4.340 -0.008 0.000 0.212 317 L C 1.189 178.068 176.870 0.014 0.000 1.105 317 L CA 0.737 55.581 54.840 0.007 0.000 0.775 317 L CB -0.406 41.652 42.059 -0.002 0.000 0.913 317 L HN 0.305 nan 8.230 nan 0.000 0.440 318 G N -0.871 107.939 108.800 0.016 0.000 2.346 318 G HA2 0.032 3.987 3.960 -0.008 0.000 0.294 318 G HA3 0.032 3.987 3.960 -0.008 0.000 0.294 318 G C -2.160 172.756 174.900 0.028 0.000 1.294 318 G CA -0.617 44.497 45.100 0.024 0.000 0.962 318 G HN -0.045 nan 8.290 nan 0.000 0.508 319 D N -0.456 119.966 120.400 0.038 0.000 2.788 319 D HA 0.499 5.134 4.640 -0.008 0.000 0.247 319 D C 1.113 177.451 176.300 0.063 0.000 1.236 319 D CA -0.461 53.565 54.000 0.044 0.000 0.898 319 D CB 1.152 41.977 40.800 0.042 0.000 1.401 319 D HN 0.897 nan 8.370 nan 0.000 0.549 320 I N 1.271 121.879 120.570 0.064 0.000 3.806 320 I HA 0.251 4.416 4.170 -0.008 0.000 0.321 320 I C 0.564 176.744 176.117 0.105 0.000 1.315 320 I CA -0.556 60.797 61.300 0.088 0.000 1.148 320 I CB -0.156 37.882 38.000 0.064 0.000 1.028 320 I HN 0.181 nan 8.210 nan 0.000 0.415 321 S N 1.861 117.614 115.700 0.088 0.000 2.585 321 S HA 0.464 4.930 4.470 -0.008 0.000 0.273 321 S C -0.584 174.080 174.600 0.108 0.000 1.339 321 S CA -0.524 57.726 58.200 0.083 0.000 1.028 321 S CB 1.746 64.980 63.200 0.056 0.000 0.906 321 S HN 0.395 nan 8.310 nan 0.000 0.528 322 L N 2.595 123.872 121.223 0.089 0.000 2.406 322 L HA 0.538 4.873 4.340 -0.008 0.000 0.270 322 L C -0.804 176.091 176.870 0.041 0.000 0.982 322 L CA -0.408 54.483 54.840 0.086 0.000 0.843 322 L CB 1.561 43.668 42.059 0.080 0.000 1.225 322 L HN 0.689 nan 8.230 nan 0.000 0.412 323 K N 3.575 123.999 120.400 0.040 0.000 2.185 323 K HA 0.561 4.876 4.320 -0.008 0.000 0.271 323 K C 0.009 176.615 176.600 0.010 0.000 1.013 323 K CA -0.276 56.025 56.287 0.023 0.000 0.943 323 K CB 1.197 33.712 32.500 0.026 0.000 0.998 323 K HN 0.761 nan 8.250 nan 0.000 0.468 324 A N 0.944 123.765 122.820 0.002 0.000 2.567 324 A HA 0.317 4.633 4.320 -0.008 0.000 0.240 324 A C 1.344 178.927 177.584 -0.002 0.000 1.053 324 A CA 1.144 53.177 52.037 -0.006 0.000 0.755 324 A CB -0.772 18.226 19.000 -0.003 0.000 0.978 324 A HN 0.941 nan 8.150 nan 0.000 0.507 325 G N 1.306 110.101 108.800 -0.009 0.000 2.234 325 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.260 325 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.260 325 G C 0.147 175.050 174.900 0.005 0.000 0.987 325 G CA 0.509 45.607 45.100 -0.003 0.000 0.625 325 G HN 0.869 nan 8.290 nan 0.000 0.532 326 E N 0.593 120.800 120.200 0.011 0.000 2.343 326 E HA 0.364 4.710 4.350 -0.008 0.000 0.269 326 E C 0.093 176.714 176.600 0.034 0.000 1.047 326 E CA -0.442 55.973 56.400 0.026 0.000 0.874 326 E CB 1.253 30.976 29.700 0.038 0.000 1.033 326 E HN 0.323 nan 8.360 nan 0.000 0.409 327 K N 3.313 123.738 120.400 0.043 0.000 2.262 327 K HA 0.084 4.400 4.320 -0.008 0.000 0.282 327 K C -1.111 175.550 176.600 0.101 0.000 1.066 327 K CA -0.359 55.964 56.287 0.060 0.000 0.901 327 K CB 0.386 32.915 32.500 0.050 0.000 1.089 327 K HN 0.435 nan 8.250 nan 0.000 0.476 328 Y N 3.628 123.923 120.300 -0.009 0.000 2.319 328 Y HA 0.163 4.708 4.550 -0.008 0.000 0.328 328 Y C -0.632 175.298 175.900 0.051 0.000 1.133 328 Y CA 0.182 58.301 58.100 0.033 0.000 1.265 328 Y CB 0.919 39.408 38.460 0.048 0.000 1.218 328 Y HN 0.582 nan 8.280 nan 0.000 0.508 329 Q N 4.019 123.541 119.800 -0.463 0.000 2.389 329 Q HA 0.814 5.149 4.340 -0.008 0.000 0.277 329 Q C -1.754 173.969 176.000 -0.461 0.000 1.082 329 Q CA -1.272 54.365 55.803 -0.276 0.000 0.810 329 Q CB 2.447 31.184 28.738 -0.002 0.000 1.374 329 Q HN 0.846 nan 8.270 nan 0.000 0.422 330 A N 1.099 123.815 122.820 -0.174 0.000 2.589 330 A HA 0.859 5.174 4.320 -0.008 0.000 0.296 330 A C -1.258 176.466 177.584 0.233 0.000 1.062 330 A CA -0.483 51.546 52.037 -0.012 0.000 0.686 330 A CB 2.218 21.205 19.000 -0.022 0.000 1.282 330 A HN 0.495 nan 8.150 nan 0.000 0.404 331 T N 1.317 115.997 114.554 0.211 0.000 2.952 331 T HA 0.733 5.079 4.350 -0.008 0.000 0.305 331 T C -0.856 173.908 174.700 0.106 0.000 1.064 331 T CA -0.295 61.940 62.100 0.225 0.000 1.008 331 T CB 1.879 70.861 68.868 0.189 0.000 1.078 331 T HN 0.730 nan 8.240 nan 0.000 0.459 332 T N 2.831 117.416 114.554 0.053 0.000 2.916 332 T HA 0.704 5.049 4.350 -0.008 0.000 0.298 332 T C -0.878 173.676 174.700 -0.243 0.000 1.031 332 T CA -0.511 61.531 62.100 -0.098 0.000 0.993 332 T CB 0.969 69.787 68.868 -0.084 0.000 1.045 332 T HN 0.457 nan 8.240 nan 0.000 0.454 333 I N 2.459 122.847 120.570 -0.304 0.000 2.533 333 I HA 0.436 4.601 4.170 -0.008 0.000 0.290 333 I C -1.431 174.502 176.117 -0.307 0.000 1.056 333 I CA -0.946 60.207 61.300 -0.244 0.000 1.057 333 I CB 1.968 39.951 38.000 -0.029 0.000 1.240 333 I HN 0.615 nan 8.210 nan 0.000 0.423 334 Y N 3.917 124.243 120.300 0.043 0.000 2.356 334 Y HA 0.421 4.966 4.550 -0.008 0.000 0.334 334 Y C 0.377 176.564 175.900 0.478 0.000 0.958 334 Y CA -0.565 57.700 58.100 0.275 0.000 1.196 334 Y CB 1.938 40.665 38.460 0.445 0.000 1.137 334 Y HN 0.443 nan 8.280 nan 0.000 0.485 335 S N 4.756 120.765 115.700 0.514 0.000 2.429 335 S HA 0.485 4.950 4.470 -0.008 0.000 0.302 335 S C -1.022 173.718 174.600 0.234 0.000 1.115 335 S CA -0.664 57.761 58.200 0.375 0.000 1.095 335 S CB 0.246 63.664 63.200 0.364 0.000 0.987 335 S HN 0.598 nan 8.310 nan 0.000 0.474 336 L N 7.168 128.500 121.223 0.181 0.000 2.292 336 L HA 0.578 4.914 4.340 -0.008 0.000 0.284 336 L C -0.798 175.901 176.870 -0.286 0.000 1.065 336 L CA 0.245 55.081 54.840 -0.007 0.000 0.806 336 L CB 0.603 42.669 42.059 0.011 0.000 1.175 336 L HN 0.717 nan 8.230 nan 0.000 0.431 337 H N 2.974 122.074 119.070 0.050 0.000 2.679 337 H HA 0.454 5.005 4.556 -0.008 0.000 0.360 337 H C -0.959 174.367 175.328 -0.003 0.000 1.105 337 H CA -0.799 55.270 56.048 0.035 0.000 1.196 337 H CB 1.992 31.774 29.762 0.034 0.000 1.636 337 H HN 0.519 nan 8.280 nan 0.000 0.531 338 T N 2.751 117.376 114.554 0.120 0.000 2.809 338 T HA 0.214 4.559 4.350 -0.008 0.000 0.284 338 T C 0.148 174.877 174.700 0.049 0.000 0.992 338 T CA -0.999 61.133 62.100 0.053 0.000 0.957 338 T CB 1.420 70.300 68.868 0.020 0.000 0.942 338 T HN 0.524 nan 8.240 nan 0.000 0.439 339 K N 4.295 124.710 120.400 0.025 0.000 2.218 339 K HA 0.633 4.948 4.320 -0.008 0.000 0.276 339 K C -0.788 175.817 176.600 0.007 0.000 1.022 339 K CA -0.485 55.811 56.287 0.015 0.000 0.946 339 K CB 0.685 33.185 32.500 0.000 0.000 1.000 339 K HN 0.427 nan 8.250 nan 0.000 0.468 340 L N 0.000 121.228 121.223 0.008 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.843 54.840 0.005 0.000 0.813 340 L CB 0.000 42.064 42.059 0.009 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502