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 1ns8_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 INHPFLLDQL 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 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 I N 1.733 122.335 120.570 0.052 0.000 2.509 3 I HA 0.634 4.798 4.170 -0.009 0.000 0.293 3 I C -0.431 175.712 176.117 0.044 0.000 1.020 3 I CA -0.479 60.854 61.300 0.054 0.000 1.088 3 I CB 2.168 40.204 38.000 0.060 0.000 1.267 3 I HN 0.783 nan 8.210 nan 0.000 0.430 4 K N 6.842 127.263 120.400 0.036 0.000 2.482 4 K HA 0.687 5.002 4.320 -0.009 0.000 0.251 4 K C -1.779 174.841 176.600 0.033 0.000 0.936 4 K CA -0.510 55.797 56.287 0.033 0.000 0.791 4 K CB 1.910 34.424 32.500 0.024 0.000 1.213 4 K HN 0.544 nan 8.250 nan 0.000 0.428 5 I N 4.775 125.376 120.570 0.052 0.000 2.433 5 I HA 0.503 4.668 4.170 -0.009 0.000 0.292 5 I C -0.321 175.839 176.117 0.072 0.000 1.001 5 I CA -0.671 60.670 61.300 0.069 0.000 1.119 5 I CB 1.772 39.842 38.000 0.117 0.000 1.289 5 I HN 0.682 nan 8.210 nan 0.000 0.438 6 R N 2.994 123.539 120.500 0.075 0.000 2.781 6 R HA 0.463 4.797 4.340 -0.009 0.000 0.269 6 R C -1.467 174.914 176.300 0.135 0.000 1.025 6 R CA -0.954 55.203 56.100 0.094 0.000 0.914 6 R CB 1.215 31.564 30.300 0.081 0.000 1.236 6 R HN 0.346 nan 8.270 nan 0.000 0.465 7 D N 0.835 121.319 120.400 0.141 0.000 2.371 7 D HA 0.015 4.649 4.640 -0.009 0.000 0.256 7 D C -0.476 175.975 176.300 0.251 0.000 1.193 7 D CA -0.077 54.023 54.000 0.167 0.000 0.881 7 D CB 0.534 41.403 40.800 0.114 0.000 1.143 7 D HN 0.489 nan 8.370 nan 0.000 0.473 8 F N 2.819 122.804 119.950 0.059 0.000 2.695 8 F HA 0.321 4.843 4.527 -0.009 0.000 0.303 8 F C 0.802 176.639 175.800 0.060 0.000 1.091 8 F CA 0.740 58.776 58.000 0.059 0.000 1.300 8 F CB 0.009 39.044 39.000 0.057 0.000 1.071 8 F HN 0.563 nan 8.300 nan 0.000 0.578 9 G N 0.300 109.119 108.800 0.032 0.000 2.674 9 G HA2 -0.059 3.895 3.960 -0.009 0.000 0.686 9 G HA3 -0.059 3.895 3.960 -0.009 0.000 0.686 9 G C 0.177 175.072 174.900 -0.008 0.000 1.195 9 G CA -0.610 44.458 45.100 -0.053 0.000 0.776 9 G HN 0.480 nan 8.290 nan 0.000 0.654 10 L N -0.244 120.974 121.223 -0.007 0.000 4.179 10 L HA -0.222 4.113 4.340 -0.009 0.000 0.418 10 L C 2.134 179.030 176.870 0.044 0.000 1.168 10 L CA 1.628 56.474 54.840 0.010 0.000 0.972 10 L CB -1.464 40.594 42.059 -0.001 0.000 2.005 10 L HN 3.009 nan 8.230 nan 0.000 0.935 11 G N -0.968 107.869 108.800 0.062 0.000 2.176 11 G HA2 -0.319 3.636 3.960 -0.009 0.000 0.253 11 G HA3 -0.319 3.636 3.960 -0.009 0.000 0.253 11 G C 0.340 175.318 174.900 0.130 0.000 0.979 11 G CA 0.673 45.824 45.100 0.086 0.000 0.641 11 G HN 1.026 nan 8.290 nan 0.000 0.530 12 S N 0.023 115.811 115.700 0.147 0.000 2.617 12 S HA 0.655 5.120 4.470 -0.009 0.000 0.269 12 S C -0.436 174.316 174.600 0.252 0.000 1.292 12 S CA -0.236 58.090 58.200 0.209 0.000 1.010 12 S CB 2.116 65.455 63.200 0.232 0.000 0.944 12 S HN 0.161 nan 8.310 nan 0.000 0.536 13 D N 0.292 120.840 120.400 0.246 0.000 2.299 13 D HA 0.554 5.188 4.640 -0.009 0.000 0.243 13 D C -1.016 175.326 176.300 0.070 0.000 0.982 13 D CA -0.443 53.676 54.000 0.199 0.000 0.924 13 D CB 1.560 42.499 40.800 0.231 0.000 1.238 13 D HN 0.449 nan 8.370 nan 0.000 0.484 14 L N 1.693 122.917 121.223 0.001 0.000 2.325 14 L HA 0.488 4.822 4.340 -0.009 0.000 0.281 14 L C -1.366 175.427 176.870 -0.129 0.000 1.004 14 L CA -0.426 54.279 54.840 -0.224 0.000 0.823 14 L CB 1.031 42.892 42.059 -0.330 0.000 1.236 14 L HN 0.254 nan 8.230 nan 0.000 0.415 15 I N 4.045 124.526 120.570 -0.150 0.000 2.354 15 I HA 0.428 4.593 4.170 -0.009 0.000 0.286 15 I C -0.178 175.887 176.117 -0.086 0.000 1.007 15 I CA 0.139 61.397 61.300 -0.070 0.000 1.167 15 I CB 1.568 39.529 38.000 -0.064 0.000 1.320 15 I HN 0.510 nan 8.210 nan 0.000 0.458 16 S N 7.227 122.884 115.700 -0.072 0.000 2.449 16 S HA 0.693 5.158 4.470 -0.009 0.000 0.310 16 S C -0.380 174.202 174.600 -0.030 0.000 1.096 16 S CA -0.679 57.459 58.200 -0.105 0.000 1.095 16 S CB 0.897 64.039 63.200 -0.097 0.000 1.007 16 S HN 0.350 nan 8.310 nan 0.000 0.474 17 L N 2.826 124.026 121.223 -0.039 0.000 2.313 17 L HA 0.588 4.922 4.340 -0.009 0.000 0.283 17 L C -0.288 176.661 176.870 0.132 0.000 1.013 17 L CA -0.615 54.274 54.840 0.082 0.000 0.816 17 L CB 1.559 43.737 42.059 0.197 0.000 1.236 17 L HN 0.448 nan 8.230 nan 0.000 0.419 18 T N 1.921 116.567 114.554 0.153 0.000 2.786 18 T HA 0.306 4.651 4.350 -0.009 0.000 0.283 18 T C -0.055 174.749 174.700 0.174 0.000 0.992 18 T CA -0.775 61.430 62.100 0.175 0.000 0.954 18 T CB 1.197 70.124 68.868 0.099 0.000 0.934 18 T HN 0.680 nan 8.240 nan 0.000 0.440 19 N N 2.430 121.255 118.700 0.209 0.000 2.418 19 N HA 0.279 5.014 4.740 -0.009 0.000 0.283 19 N C 1.020 176.557 175.510 0.045 0.000 1.267 19 N CA -0.778 52.312 53.050 0.066 0.000 0.975 19 N CB 0.617 39.029 38.487 -0.125 0.000 1.167 19 N HN 0.237 nan 8.380 nan 0.000 0.581 20 K N -0.894 119.508 120.400 0.003 0.000 2.152 20 K HA -0.009 4.306 4.320 -0.009 0.000 0.206 20 K C 1.581 178.194 176.600 0.022 0.000 1.048 20 K CA 1.693 57.986 56.287 0.009 0.000 0.933 20 K CB -0.485 32.011 32.500 -0.007 0.000 0.721 20 K HN 0.654 nan 8.250 nan 0.000 0.447 21 A N -0.422 122.414 122.820 0.026 0.000 2.206 21 A HA 0.156 4.470 4.320 -0.009 0.000 0.211 21 A C 1.406 179.027 177.584 0.062 0.000 1.158 21 A CA 0.970 53.032 52.037 0.041 0.000 0.761 21 A CB -0.462 18.564 19.000 0.045 0.000 0.801 21 A HN 0.429 nan 8.150 nan 0.000 0.473 22 G N -1.779 107.068 108.800 0.079 0.000 2.157 22 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.248 22 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.248 22 G C 0.174 175.144 174.900 0.118 0.000 0.979 22 G CA 0.159 45.307 45.100 0.080 0.000 0.650 22 G HN 0.760 nan 8.290 nan 0.000 0.529 23 V N 1.159 121.192 119.914 0.198 0.000 2.583 23 V HA 0.606 4.721 4.120 -0.009 0.000 0.287 23 V C 0.732 177.020 176.094 0.324 0.000 1.051 23 V CA 0.404 62.873 62.300 0.281 0.000 1.010 23 V CB 1.623 33.711 31.823 0.443 0.000 0.988 23 V HN 0.289 nan 8.190 nan 0.000 0.478 24 T N 6.140 120.806 114.554 0.187 0.000 2.807 24 T HA 0.630 4.975 4.350 -0.009 0.000 0.279 24 T C -0.535 174.106 174.700 -0.098 0.000 0.993 24 T CA -0.161 61.977 62.100 0.063 0.000 0.970 24 T CB 1.241 70.121 68.868 0.021 0.000 0.950 24 T HN 0.516 nan 8.240 nan 0.000 0.441 25 I N 3.099 123.428 120.570 -0.402 0.000 2.545 25 I HA 0.608 4.773 4.170 -0.009 0.000 0.292 25 I C -0.561 175.053 176.117 -0.839 0.000 1.040 25 I CA -0.416 60.375 61.300 -0.847 0.000 1.068 25 I CB 1.509 38.547 38.000 -1.604 0.000 1.251 25 I HN 0.751 nan 8.210 nan 0.000 0.424 26 S N 5.755 120.854 115.700 -1.003 0.000 2.548 26 S HA 0.760 5.224 4.470 -0.009 0.000 0.286 26 S C -1.084 172.796 174.600 -1.200 0.000 1.098 26 S CA -0.586 57.088 58.200 -0.878 0.000 0.930 26 S CB 1.641 64.548 63.200 -0.488 0.000 1.070 26 S HN 0.416 nan 8.310 nan 0.000 0.480 27 F N 0.136 119.838 119.950 -0.413 0.000 2.620 27 F HA 0.785 5.307 4.527 -0.009 0.000 0.320 27 F C 0.460 176.024 175.800 -0.393 0.000 1.069 27 F CA -0.777 56.966 58.000 -0.429 0.000 0.953 27 F CB 2.406 41.226 39.000 -0.301 0.000 1.322 27 F HN 0.690 nan 8.300 nan 0.000 0.479 28 T N 0.185 114.621 114.554 -0.197 0.000 2.900 28 T HA 0.223 4.567 4.350 -0.009 0.000 0.295 28 T C 0.444 175.017 174.700 -0.213 0.000 1.044 28 T CA -0.768 61.212 62.100 -0.201 0.000 0.995 28 T CB 0.898 69.636 68.868 -0.217 0.000 1.072 28 T HN 0.704 nan 8.240 nan 0.000 0.473 29 N N 3.298 122.009 118.700 0.019 0.000 2.512 29 N HA -0.023 4.712 4.740 -0.009 0.000 0.183 29 N C 0.696 176.241 175.510 0.059 0.000 1.073 29 N CA 0.096 53.234 53.050 0.147 0.000 0.911 29 N CB -0.493 38.296 38.487 0.504 0.000 0.964 29 N HN 0.461 nan 8.380 nan 0.000 0.447 30 L N 1.238 122.477 121.223 0.027 0.000 2.536 30 L HA 0.361 4.696 4.340 -0.009 0.000 0.282 30 L C 1.001 177.814 176.870 -0.096 0.000 1.147 30 L CA 0.781 55.646 54.840 0.042 0.000 0.936 30 L CB -0.566 41.530 42.059 0.062 0.000 1.279 30 L HN 0.462 nan 8.230 nan 0.000 0.461 31 G N 3.567 112.351 108.800 -0.027 0.000 2.136 31 G HA2 -0.083 3.872 3.960 -0.009 0.000 0.242 31 G HA3 -0.083 3.872 3.960 -0.009 0.000 0.242 31 G C 0.716 175.248 174.900 -0.612 0.000 0.989 31 G CA -0.004 45.020 45.100 -0.125 0.000 0.682 31 G HN 2.009 nan 8.290 nan 0.000 0.522 32 A N -0.969 121.159 122.820 -1.153 0.000 2.261 32 A HA 0.037 4.352 4.320 -0.009 0.000 0.282 32 A C 0.885 177.970 177.584 -0.831 0.000 1.403 32 A CA 2.675 53.712 52.037 -1.668 0.000 0.753 32 A CB -1.446 16.374 19.000 -1.967 0.000 1.125 32 A HN 2.388 nan 8.150 nan 0.000 0.358 33 R N 0.050 120.167 120.500 -0.640 0.000 2.854 33 R HA 0.848 5.183 4.340 -0.009 0.000 0.271 33 R C -0.201 175.933 176.300 -0.277 0.000 0.996 33 R CA -0.963 54.932 56.100 -0.341 0.000 0.961 33 R CB 1.295 31.426 30.300 -0.281 0.000 1.182 33 R HN 0.677 nan 8.270 nan 0.000 0.479 34 I N 3.491 123.924 120.570 -0.229 0.000 2.416 34 I HA 0.069 4.233 4.170 -0.009 0.000 0.288 34 I C 0.060 175.961 176.117 -0.360 0.000 1.051 34 I CA -0.348 60.702 61.300 -0.417 0.000 1.375 34 I CB 1.477 39.099 38.000 -0.630 0.000 1.407 34 I HN 0.637 nan 8.210 nan 0.000 0.516 35 V N 5.814 125.459 119.914 -0.448 0.000 2.672 35 V HA 0.188 4.303 4.120 -0.009 0.000 0.242 35 V C 0.240 176.212 176.094 -0.204 0.000 1.059 35 V CA 0.783 62.947 62.300 -0.227 0.000 1.081 35 V CB -0.223 31.420 31.823 -0.300 0.000 0.752 35 V HN 0.775 nan 8.190 nan 0.000 0.472 36 D N -2.727 117.462 120.400 -0.352 0.000 2.599 36 D HA 0.372 5.007 4.640 -0.009 0.000 0.252 36 D C -2.346 173.812 176.300 -0.236 0.000 1.232 36 D CA -0.409 53.458 54.000 -0.222 0.000 0.819 36 D CB 2.309 43.028 40.800 -0.135 0.000 1.401 36 D HN -0.056 nan 8.370 nan 0.000 0.429 37 W N 3.470 124.607 121.300 -0.271 0.000 3.089 37 W HA 0.362 5.016 4.660 -0.009 0.000 0.333 37 W C -1.584 174.887 176.519 -0.079 0.000 1.053 37 W CA -0.574 56.601 57.345 -0.283 0.000 1.257 37 W CB 0.569 29.837 29.460 -0.320 0.000 1.281 37 W HN 0.458 nan 8.180 nan 0.000 0.427 38 Q N 3.229 123.101 119.800 0.120 0.000 2.421 38 Q HA 0.735 5.070 4.340 -0.009 0.000 0.280 38 Q C -1.610 174.366 176.000 -0.040 0.000 1.085 38 Q CA -1.236 54.567 55.803 -0.001 0.000 0.807 38 Q CB 3.676 32.416 28.738 0.003 0.000 1.405 38 Q HN 0.331 nan 8.270 nan 0.000 0.419 39 K N 1.021 121.368 120.400 -0.090 0.000 2.443 39 K HA 0.203 4.518 4.320 -0.009 0.000 0.252 39 K C -1.091 175.468 176.600 -0.069 0.000 0.933 39 K CA -0.454 55.793 56.287 -0.067 0.000 0.792 39 K CB 1.069 33.514 32.500 -0.090 0.000 1.185 39 K HN 0.773 nan 8.250 nan 0.000 0.425 40 D N 3.171 123.544 120.400 -0.044 0.000 2.701 40 D HA -0.201 4.433 4.640 -0.009 0.000 0.235 40 D C 0.558 176.815 176.300 -0.072 0.000 1.155 40 D CA 1.767 55.739 54.000 -0.047 0.000 0.649 40 D CB -1.110 39.666 40.800 -0.041 0.000 1.050 40 D HN 1.100 nan 8.370 nan 0.000 0.425 41 G N -0.171 108.574 108.800 -0.091 0.000 2.153 41 G HA2 -0.365 3.590 3.960 -0.009 0.000 0.252 41 G HA3 -0.365 3.590 3.960 -0.009 0.000 0.252 41 G C 0.225 174.988 174.900 -0.228 0.000 0.994 41 G CA 0.782 45.797 45.100 -0.142 0.000 0.698 41 G HN 0.600 nan 8.290 nan 0.000 0.521 42 K N 0.372 120.649 120.400 -0.206 0.000 2.270 42 K HA 0.480 4.795 4.320 -0.009 0.000 0.255 42 K C -0.375 176.099 176.600 -0.210 0.000 0.936 42 K CA -0.959 55.191 56.287 -0.229 0.000 0.809 42 K CB 0.707 33.135 32.500 -0.120 0.000 1.131 42 K HN 0.193 nan 8.250 nan 0.000 0.427 43 H N 4.785 123.834 119.070 -0.035 0.000 2.722 43 H HA 0.091 4.642 4.556 -0.009 0.000 0.328 43 H C 0.953 176.283 175.328 0.003 0.000 1.067 43 H CA 0.068 56.108 56.048 -0.014 0.000 1.447 43 H CB 1.049 30.826 29.762 0.025 0.000 1.469 43 H HN 0.544 nan 8.280 nan 0.000 0.544 44 L N 3.432 124.736 121.223 0.135 0.000 2.463 44 L HA 0.201 4.536 4.340 -0.009 0.000 0.219 44 L C 1.022 178.036 176.870 0.240 0.000 1.088 44 L CA 0.501 55.410 54.840 0.115 0.000 0.849 44 L CB 0.189 42.207 42.059 -0.068 0.000 1.012 44 L HN 0.470 nan 8.230 nan 0.000 0.468 45 I N -3.330 117.340 120.570 0.166 0.000 3.206 45 I HA 0.424 4.589 4.170 -0.009 0.000 0.313 45 I C -0.776 175.331 176.117 -0.017 0.000 1.103 45 I CA -1.032 60.296 61.300 0.046 0.000 0.985 45 I CB 1.846 39.797 38.000 -0.081 0.000 1.240 45 I HN -0.259 nan 8.210 nan 0.000 0.464 46 L N 2.070 123.235 121.223 -0.097 0.000 2.350 46 L HA 0.852 5.186 4.340 -0.009 0.000 0.275 46 L C 0.366 177.153 176.870 -0.137 0.000 1.099 46 L CA -0.272 54.422 54.840 -0.244 0.000 0.808 46 L CB 1.083 42.803 42.059 -0.566 0.000 1.149 46 L HN 0.976 nan 8.230 nan 0.000 0.442 47 G N 1.532 110.236 108.800 -0.161 0.000 2.523 47 G HA2 0.495 4.449 3.960 -0.009 0.000 0.291 47 G HA3 0.495 4.449 3.960 -0.009 0.000 0.291 47 G C -1.556 173.035 174.900 -0.515 0.000 1.450 47 G CA -0.643 44.321 45.100 -0.227 0.000 0.790 47 G HN 0.296 nan 8.290 nan 0.000 0.496 48 F N -0.646 119.175 119.950 -0.216 0.000 2.461 48 F HA 0.454 4.976 4.527 -0.009 0.000 0.337 48 F C 0.956 176.813 175.800 0.094 0.000 1.079 48 F CA -0.850 56.939 58.000 -0.353 0.000 1.032 48 F CB 1.682 40.213 39.000 -0.781 0.000 1.327 48 F HN 0.328 nan 8.300 nan 0.000 0.491 49 D N -0.491 120.083 120.400 0.289 0.000 2.398 49 D HA 0.083 4.718 4.640 -0.009 0.000 0.210 49 D C -0.181 176.197 176.300 0.130 0.000 1.094 49 D CA 0.517 54.704 54.000 0.311 0.000 0.839 49 D CB 0.626 41.566 40.800 0.233 0.000 0.963 49 D HN 0.391 nan 8.370 nan 0.000 0.506 50 S N -1.217 114.354 115.700 -0.214 0.000 2.588 50 S HA 0.565 5.029 4.470 -0.009 0.000 0.269 50 S C 0.729 174.889 174.600 -0.734 0.000 1.157 50 S CA -0.319 57.372 58.200 -0.849 0.000 0.824 50 S CB 1.894 64.836 63.200 -0.430 0.000 1.126 50 S HN -0.107 nan 8.310 nan 0.000 0.464 51 A N 1.652 123.949 122.820 -0.872 0.000 1.908 51 A HA -0.047 4.268 4.320 -0.009 0.000 0.218 51 A C 2.017 179.561 177.584 -0.068 0.000 1.181 51 A CA 1.946 53.847 52.037 -0.227 0.000 0.627 51 A CB -1.012 17.911 19.000 -0.129 0.000 0.818 51 A HN 0.895 nan 8.150 nan 0.000 0.445 52 K N -0.332 119.965 120.400 -0.172 0.000 2.074 52 K HA -0.218 4.097 4.320 -0.009 0.000 0.209 52 K C 1.950 178.422 176.600 -0.214 0.000 1.048 52 K CA 1.805 57.999 56.287 -0.155 0.000 0.926 52 K CB -0.179 32.221 32.500 -0.168 0.000 0.713 52 K HN 0.662 nan 8.250 nan 0.000 0.444 53 E N -0.831 119.173 120.200 -0.325 0.000 2.110 53 E HA -0.212 4.133 4.350 -0.009 0.000 0.193 53 E C 1.871 178.033 176.600 -0.730 0.000 0.988 53 E CA 1.389 57.399 56.400 -0.650 0.000 0.804 53 E CB -0.103 29.068 29.700 -0.882 0.000 0.745 53 E HN 0.424 nan 8.360 nan 0.000 0.458 54 Y N 0.590 120.724 120.300 -0.276 0.000 2.242 54 Y HA -0.144 4.401 4.550 -0.009 0.000 0.291 54 Y C 2.181 178.021 175.900 -0.100 0.000 1.137 54 Y CA 0.789 58.870 58.100 -0.030 0.000 1.181 54 Y CB 0.019 38.573 38.460 0.156 0.000 0.989 54 Y HN 0.007 nan 8.280 nan 0.000 0.527 55 L N -0.571 120.672 121.223 0.033 0.000 2.109 55 L HA -0.168 4.167 4.340 -0.009 0.000 0.207 55 L C 2.020 178.833 176.870 -0.095 0.000 1.086 55 L CA 1.391 56.213 54.840 -0.030 0.000 0.760 55 L CB -0.341 41.694 42.059 -0.040 0.000 0.910 55 L HN 0.274 nan 8.230 nan 0.000 0.437 56 E N -0.204 119.894 120.200 -0.170 0.000 2.122 56 E HA -0.107 4.237 4.350 -0.009 0.000 0.190 56 E C 2.015 178.477 176.600 -0.229 0.000 0.977 56 E CA 0.678 56.962 56.400 -0.192 0.000 0.820 56 E CB 0.323 29.889 29.700 -0.224 0.000 0.770 56 E HN 0.431 nan 8.360 nan 0.000 0.462 57 K N -0.167 120.020 120.400 -0.356 0.000 2.102 57 K HA 0.036 4.351 4.320 -0.009 0.000 0.206 57 K C 0.220 176.725 176.600 -0.159 0.000 1.031 57 K CA 0.663 56.734 56.287 -0.360 0.000 0.962 57 K CB 0.413 32.483 32.500 -0.717 0.000 0.811 57 K HN -0.108 nan 8.250 nan 0.000 0.453 58 D N -1.473 118.901 120.400 -0.043 0.000 2.688 58 D HA 0.233 4.868 4.640 -0.009 0.000 0.210 58 D C -0.886 175.574 176.300 0.266 0.000 1.333 58 D CA -0.316 53.760 54.000 0.125 0.000 0.920 58 D CB 1.729 42.634 40.800 0.175 0.000 1.554 58 D HN 0.103 nan 8.370 nan 0.000 0.579 59 A N 3.123 126.002 122.820 0.099 0.000 2.208 59 A HA 0.072 4.387 4.320 -0.009 0.000 0.209 59 A C 0.986 178.639 177.584 0.115 0.000 1.161 59 A CA 0.536 52.650 52.037 0.128 0.000 0.782 59 A CB -0.403 18.603 19.000 0.010 0.000 0.816 59 A HN 0.647 nan 8.150 nan 0.000 0.477 60 Y N 0.250 120.686 120.300 0.227 0.000 2.397 60 Y HA 0.065 4.610 4.550 -0.009 0.000 0.292 60 Y C -1.380 174.606 175.900 0.142 0.000 1.115 60 Y CA -0.592 57.503 58.100 -0.007 0.000 1.208 60 Y CB -0.880 37.377 38.460 -0.337 0.000 1.046 60 Y HN 0.150 nan 8.280 nan 0.000 0.552 61 P HA -0.030 nan 4.420 nan 0.000 0.256 61 P C 0.802 178.339 177.300 0.394 0.000 1.173 61 P CA 2.070 65.534 63.100 0.606 0.000 0.768 61 P CB 0.101 32.118 31.700 0.528 0.000 0.758 62 G N 2.263 111.239 108.800 0.293 0.000 2.189 62 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.267 62 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.267 62 G C 0.474 175.433 174.900 0.099 0.000 0.975 62 G CA 0.128 45.309 45.100 0.134 0.000 0.644 62 G HN 0.858 nan 8.290 nan 0.000 0.537 63 A N -0.369 122.532 122.820 0.135 0.000 2.287 63 A HA 0.739 5.054 4.320 -0.009 0.000 0.273 63 A C 0.655 178.310 177.584 0.119 0.000 1.091 63 A CA 0.792 52.877 52.037 0.079 0.000 0.817 63 A CB 0.545 19.626 19.000 0.134 0.000 1.069 63 A HN 0.673 nan 8.150 nan 0.000 0.492 64 T N 1.352 115.939 114.554 0.054 0.000 2.749 64 T HA 0.466 4.811 4.350 -0.009 0.000 0.295 64 T C 0.079 174.868 174.700 0.148 0.000 0.936 64 T CA -0.009 62.150 62.100 0.097 0.000 1.060 64 T CB 0.109 68.942 68.868 -0.058 0.000 0.904 64 T HN 1.060 nan 8.240 nan 0.000 0.500 65 V N 1.274 121.242 119.914 0.089 0.000 2.715 65 V HA 1.095 5.209 4.120 -0.009 0.000 0.310 65 V C 0.248 176.335 176.094 -0.012 0.000 1.054 65 V CA -0.353 61.962 62.300 0.025 0.000 0.928 65 V CB 1.325 33.017 31.823 -0.218 0.000 1.007 65 V HN 1.089 nan 8.190 nan 0.000 0.437 66 G N 3.091 111.900 108.800 0.015 0.000 2.333 66 G HA2 0.378 4.332 3.960 -0.009 0.000 0.288 66 G HA3 0.378 4.332 3.960 -0.009 0.000 0.288 66 G C -2.904 171.933 174.900 -0.105 0.000 1.286 66 G CA 0.139 45.165 45.100 -0.124 0.000 0.865 66 G HN 0.481 nan 8.290 nan 0.000 0.506 67 P HA 0.064 nan 4.420 nan 0.000 0.219 67 P C 0.930 177.933 177.300 -0.494 0.000 1.146 67 P CA 1.927 64.744 63.100 -0.472 0.000 0.808 67 P CB -0.083 31.352 31.700 -0.443 0.000 0.779 68 T N -2.966 111.469 114.554 -0.199 0.000 2.792 68 T HA 0.747 5.092 4.350 -0.009 0.000 0.280 68 T C -0.243 174.443 174.700 -0.023 0.000 0.990 68 T CA -1.080 60.962 62.100 -0.097 0.000 0.960 68 T CB 1.877 70.793 68.868 0.081 0.000 0.939 68 T HN 0.039 nan 8.240 nan 0.000 0.439 69 A N 2.577 125.367 122.820 -0.049 0.000 2.354 69 A HA 0.901 5.216 4.320 -0.009 0.000 0.269 69 A C 1.100 178.747 177.584 0.105 0.000 1.109 69 A CA 0.314 52.397 52.037 0.076 0.000 0.800 69 A CB -0.426 18.565 19.000 -0.015 0.000 1.045 69 A HN 2.272 nan 8.150 nan 0.000 0.489 70 G N 1.268 110.187 108.800 0.198 0.000 2.582 70 G HA2 -0.055 3.899 3.960 -0.009 0.000 0.222 70 G HA3 -0.055 3.899 3.960 -0.009 0.000 0.222 70 G C -0.537 174.244 174.900 -0.197 0.000 1.311 70 G CA -0.530 44.525 45.100 -0.074 0.000 0.915 70 G HN 0.957 nan 8.290 nan 0.000 0.528 71 R N -0.661 119.734 120.500 -0.176 0.000 2.346 71 R HA 0.615 4.950 4.340 -0.009 0.000 0.311 71 R C -0.191 176.058 176.300 -0.085 0.000 0.983 71 R CA -0.557 55.454 56.100 -0.149 0.000 0.880 71 R CB 1.203 31.412 30.300 -0.151 0.000 1.100 71 R HN 0.422 nan 8.270 nan 0.000 0.453 72 I N 2.851 123.385 120.570 -0.061 0.000 2.355 72 I HA 0.179 4.344 4.170 -0.009 0.000 0.288 72 I C 0.228 176.322 176.117 -0.040 0.000 0.999 72 I CA -0.738 60.538 61.300 -0.039 0.000 1.163 72 I CB 1.556 39.543 38.000 -0.021 0.000 1.316 72 I HN 0.385 nan 8.210 nan 0.000 0.454 73 K N 6.575 126.952 120.400 -0.038 0.000 2.466 73 K HA -0.103 4.212 4.320 -0.009 0.000 0.278 73 K C 0.089 176.672 176.600 -0.027 0.000 1.048 73 K CA 0.593 56.859 56.287 -0.034 0.000 1.088 73 K CB 0.204 32.685 32.500 -0.032 0.000 0.884 73 K HN 0.622 nan 8.250 nan 0.000 0.478 74 D N 3.067 123.451 120.400 -0.026 0.000 3.039 74 D HA -0.206 4.429 4.640 -0.009 0.000 0.222 74 D C 0.662 176.948 176.300 -0.022 0.000 1.179 74 D CA 1.524 55.511 54.000 -0.021 0.000 0.880 74 D CB -1.353 39.436 40.800 -0.018 0.000 1.115 74 D HN 1.042 nan 8.370 nan 0.000 0.416 75 G N -0.053 108.730 108.800 -0.027 0.000 2.187 75 G HA2 -0.333 3.622 3.960 -0.009 0.000 0.261 75 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.261 75 G C 0.244 175.121 174.900 -0.039 0.000 1.000 75 G CA 0.640 45.719 45.100 -0.035 0.000 0.718 75 G HN 0.530 nan 8.290 nan 0.000 0.519 76 L N 0.799 122.008 121.223 -0.024 0.000 2.275 76 L HA 0.686 5.021 4.340 -0.009 0.000 0.288 76 L C 0.545 177.416 176.870 0.000 0.000 1.046 76 L CA -1.018 53.816 54.840 -0.010 0.000 0.805 76 L CB 1.440 43.494 42.059 -0.007 0.000 1.193 76 L HN 0.268 nan 8.230 nan 0.000 0.426 77 V N 1.450 121.377 119.914 0.023 0.000 3.001 77 V HA 0.592 4.707 4.120 -0.009 0.000 0.314 77 V C -0.808 175.342 176.094 0.093 0.000 1.099 77 V CA -1.073 61.248 62.300 0.035 0.000 0.989 77 V CB 2.032 33.857 31.823 0.004 0.000 1.040 77 V HN 0.655 nan 8.190 nan 0.000 0.434 78 K N 2.575 123.024 120.400 0.081 0.000 2.307 78 K HA 0.747 5.061 4.320 -0.009 0.000 0.263 78 K C -1.323 175.348 176.600 0.118 0.000 0.973 78 K CA -0.383 55.973 56.287 0.116 0.000 0.846 78 K CB 1.788 34.329 32.500 0.069 0.000 1.100 78 K HN 0.717 nan 8.250 nan 0.000 0.438 79 I N 2.657 123.349 120.570 0.203 0.000 2.418 79 I HA 0.061 4.226 4.170 -0.009 0.000 0.287 79 I C -0.018 176.195 176.117 0.160 0.000 1.008 79 I CA -0.474 60.889 61.300 0.107 0.000 1.104 79 I CB 1.939 39.863 38.000 -0.126 0.000 1.264 79 I HN 0.811 nan 8.210 nan 0.000 0.438 80 S N 3.524 119.277 115.700 0.088 0.000 3.550 80 S HA -0.221 4.244 4.470 -0.009 0.000 0.372 80 S C 1.045 175.695 174.600 0.083 0.000 0.966 80 S CA 0.532 58.779 58.200 0.078 0.000 1.229 80 S CB -2.066 61.177 63.200 0.071 0.000 0.917 80 S HN 1.814 nan 8.310 nan 0.000 0.496 81 G N -0.249 108.595 108.800 0.073 0.000 2.189 81 G HA2 -0.368 3.587 3.960 -0.009 0.000 0.267 81 G HA3 -0.368 3.587 3.960 -0.009 0.000 0.267 81 G C -0.151 174.783 174.900 0.056 0.000 0.975 81 G CA 0.933 46.065 45.100 0.054 0.000 0.644 81 G HN 1.151 nan 8.290 nan 0.000 0.537 82 K N 0.592 121.055 120.400 0.105 0.000 2.259 82 K HA 0.468 4.783 4.320 -0.009 0.000 0.252 82 K C -1.206 175.441 176.600 0.078 0.000 0.936 82 K CA -0.860 55.456 56.287 0.048 0.000 0.810 82 K CB 0.969 33.477 32.500 0.014 0.000 1.143 82 K HN -0.031 nan 8.250 nan 0.000 0.427 83 D N 2.588 122.957 120.400 -0.053 0.000 2.351 83 D HA 0.174 4.809 4.640 -0.009 0.000 0.251 83 D C -1.037 175.171 176.300 -0.153 0.000 1.137 83 D CA 0.503 54.487 54.000 -0.026 0.000 0.879 83 D CB 0.344 41.112 40.800 -0.053 0.000 1.181 83 D HN 0.286 nan 8.370 nan 0.000 0.448 84 Y N 0.928 121.203 120.300 -0.043 0.000 2.425 84 Y HA 0.444 4.993 4.550 -0.002 0.000 0.344 84 Y C 0.051 175.902 175.900 -0.082 0.000 0.969 84 Y CA -0.933 57.130 58.100 -0.060 0.000 1.052 84 Y CB 1.289 39.706 38.460 -0.073 0.000 1.215 84 Y HN 0.157 nan 8.280 nan 0.000 0.451 85 I N 4.813 125.413 120.570 0.050 0.000 2.312 85 I HA 0.299 4.464 4.170 -0.009 0.000 0.290 85 I C -0.498 175.596 176.117 -0.038 0.000 1.008 85 I CA -0.153 61.144 61.300 -0.006 0.000 1.226 85 I CB 0.435 38.424 38.000 -0.018 0.000 1.371 85 I HN 0.354 nan 8.210 nan 0.000 0.468 86 L N 5.033 126.195 121.223 -0.102 0.000 2.439 86 L HA 0.329 4.664 4.340 -0.009 0.000 0.259 86 L C 0.941 177.769 176.870 -0.069 0.000 1.129 86 L CA -0.724 54.007 54.840 -0.183 0.000 0.803 86 L CB 0.308 42.156 42.059 -0.352 0.000 1.161 86 L HN 0.623 nan 8.230 nan 0.000 0.462 87 N N 1.376 120.061 118.700 -0.025 0.000 2.412 87 N HA -0.054 4.680 4.740 -0.009 0.000 0.258 87 N C -0.996 174.533 175.510 0.032 0.000 1.236 87 N CA 0.204 53.272 53.050 0.031 0.000 0.882 87 N CB 0.578 39.115 38.487 0.083 0.000 1.066 87 N HN 0.539 nan 8.380 nan 0.000 0.465 88 Q N 2.153 121.968 119.800 0.025 0.000 2.372 88 Q HA 0.199 4.534 4.340 -0.009 0.000 0.259 88 Q C 0.042 176.062 176.000 0.033 0.000 0.993 88 Q CA -0.662 55.154 55.803 0.020 0.000 0.854 88 Q CB 0.867 29.608 28.738 0.006 0.000 1.231 88 Q HN 0.632 nan 8.270 nan 0.000 0.462 89 N N 1.619 120.345 118.700 0.042 0.000 2.197 89 N HA 0.001 4.736 4.740 -0.009 0.000 0.228 89 N C -0.536 175.001 175.510 0.045 0.000 1.212 89 N CA -0.096 52.988 53.050 0.056 0.000 0.883 89 N CB 0.867 39.410 38.487 0.095 0.000 1.107 89 N HN 0.536 nan 8.380 nan 0.000 0.519 90 E N 0.698 120.910 120.200 0.020 0.000 3.074 90 E HA 0.387 4.732 4.350 -0.009 0.000 0.287 90 E C 0.078 176.677 176.600 -0.001 0.000 1.194 90 E CA -0.063 56.342 56.400 0.008 0.000 0.836 90 E CB -0.035 29.654 29.700 -0.019 0.000 1.468 90 E HN 0.299 nan 8.360 nan 0.000 0.383 91 G N 4.037 112.841 108.800 0.007 0.000 2.550 91 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.277 91 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.277 91 G C -1.768 173.131 174.900 -0.002 0.000 1.190 91 G CA 0.061 45.162 45.100 0.002 0.000 0.971 91 G HN 0.465 nan 8.290 nan 0.000 0.559 92 P HA 0.199 nan 4.420 nan 0.000 0.249 92 P C 0.470 177.761 177.300 -0.016 0.000 1.229 92 P CA 0.653 63.747 63.100 -0.010 0.000 0.788 92 P CB 0.361 32.053 31.700 -0.012 0.000 1.072 93 Q N -0.049 119.739 119.800 -0.020 0.000 2.227 93 Q HA 0.370 4.705 4.340 -0.009 0.000 0.245 93 Q C -0.111 175.876 176.000 -0.022 0.000 0.926 93 Q CA 0.302 56.087 55.803 -0.030 0.000 0.895 93 Q CB 0.539 29.247 28.738 -0.050 0.000 1.230 93 Q HN -0.165 nan 8.270 nan 0.000 0.450 94 T N 2.487 117.027 114.554 -0.024 0.000 2.738 94 T HA 0.472 4.817 4.350 -0.009 0.000 0.298 94 T C -0.950 173.733 174.700 -0.028 0.000 0.962 94 T CA -0.466 61.634 62.100 -0.001 0.000 0.972 94 T CB 0.051 68.924 68.868 0.008 0.000 0.928 94 T HN 0.330 nan 8.240 nan 0.000 0.474 95 L N 5.273 126.469 121.223 -0.044 0.000 2.296 95 L HA 0.468 4.802 4.340 -0.009 0.000 0.286 95 L C 0.108 176.910 176.870 -0.114 0.000 1.023 95 L CA -0.040 54.684 54.840 -0.193 0.000 0.812 95 L CB 0.239 42.141 42.059 -0.262 0.000 1.223 95 L HN 0.693 nan 8.230 nan 0.000 0.421 96 H N 4.055 123.100 119.070 -0.041 0.000 2.713 96 H HA -0.171 4.380 4.556 -0.008 0.000 0.311 96 H C 1.228 176.610 175.328 0.090 0.000 1.175 96 H CA 0.945 56.974 56.048 -0.033 0.000 1.143 96 H CB -1.533 28.130 29.762 -0.166 0.000 1.434 96 H HN 1.147 nan 8.280 nan 0.000 0.418 97 G N -1.859 107.076 108.800 0.226 0.000 2.159 97 G HA2 0.091 4.046 3.960 -0.009 0.000 0.256 97 G HA3 0.091 4.046 3.960 -0.009 0.000 0.256 97 G C 0.986 176.084 174.900 0.330 0.000 0.977 97 G CA 1.054 46.324 45.100 0.284 0.000 0.652 97 G HN 1.823 nan 8.290 nan 0.000 0.531 98 G N -0.735 108.217 108.800 0.254 0.000 2.710 98 G HA2 0.356 4.311 3.960 -0.009 0.000 0.668 98 G HA3 0.356 4.311 3.960 -0.009 0.000 0.668 98 G C -0.052 174.983 174.900 0.225 0.000 1.320 98 G CA 0.527 45.754 45.100 0.211 0.000 0.860 98 G HN 1.998 nan 8.290 nan 0.000 0.538 99 E N 0.383 120.682 120.200 0.166 0.000 2.418 99 E HA 0.397 4.742 4.350 -0.009 0.000 0.261 99 E C 0.160 176.834 176.600 0.125 0.000 1.070 99 E CA 0.412 56.900 56.400 0.147 0.000 0.931 99 E CB 0.444 30.200 29.700 0.093 0.000 0.954 99 E HN 0.636 nan 8.360 nan 0.000 0.439 100 E N -0.123 120.122 120.200 0.076 0.000 2.328 100 E HA -0.217 4.128 4.350 -0.009 0.000 0.233 100 E C -0.326 176.270 176.600 -0.007 0.000 1.219 100 E CA 0.965 57.356 56.400 -0.015 0.000 0.717 100 E CB -1.647 28.052 29.700 -0.001 0.000 1.210 100 E HN 0.549 nan 8.360 nan 0.000 0.381 101 S N -0.480 115.264 115.700 0.074 0.000 2.625 101 S HA 0.291 4.755 4.470 -0.009 0.000 0.258 101 S C 1.987 176.634 174.600 0.079 0.000 1.256 101 S CA 0.082 58.378 58.200 0.161 0.000 0.983 101 S CB 0.458 63.871 63.200 0.355 0.000 1.032 101 S HN 0.431 nan 8.310 nan 0.000 0.572 102 I N 0.820 121.516 120.570 0.210 0.000 2.657 102 I HA -0.134 4.031 4.170 -0.009 0.000 0.261 102 I C 1.877 178.229 176.117 0.391 0.000 1.212 102 I CA 1.678 63.129 61.300 0.251 0.000 1.453 102 I CB -0.807 37.373 38.000 0.301 0.000 1.092 102 I HN 0.710 nan 8.210 nan 0.000 0.452 103 H N 1.358 120.555 119.070 0.211 0.000 2.547 103 H HA 0.017 4.567 4.556 -0.009 0.000 0.272 103 H C 1.673 177.054 175.328 0.089 0.000 0.989 103 H CA 1.318 57.451 56.048 0.143 0.000 1.214 103 H CB -0.965 28.846 29.762 0.081 0.000 1.389 103 H HN 0.555 nan 8.280 nan 0.000 0.577 104 T N -2.014 112.306 114.554 -0.390 0.000 3.092 104 T HA 0.210 4.555 4.350 -0.009 0.000 0.258 104 T C 0.492 175.156 174.700 -0.061 0.000 1.031 104 T CA -0.663 61.278 62.100 -0.265 0.000 0.925 104 T CB 0.555 69.200 68.868 -0.372 0.000 1.036 104 T HN -0.009 nan 8.240 nan 0.000 0.544 105 K N 1.299 121.729 120.400 0.050 0.000 2.118 105 K HA 0.524 4.839 4.320 -0.009 0.000 0.254 105 K C -0.527 176.217 176.600 0.241 0.000 0.961 105 K CA -0.824 55.512 56.287 0.082 0.000 0.876 105 K CB 1.989 34.478 32.500 -0.017 0.000 1.077 105 K HN 0.229 nan 8.250 nan 0.000 0.440 106 L N 2.279 123.613 121.223 0.185 0.000 2.260 106 L HA 0.240 4.575 4.340 -0.009 0.000 0.289 106 L C -0.502 176.565 176.870 0.328 0.000 1.057 106 L CA -0.692 54.310 54.840 0.272 0.000 0.811 106 L CB 0.264 42.433 42.059 0.184 0.000 1.184 106 L HN 0.352 nan 8.230 nan 0.000 0.429 107 W N 2.129 123.525 121.300 0.160 0.000 2.359 107 W HA 0.392 5.047 4.660 -0.008 0.000 0.344 107 W C 0.778 177.474 176.519 0.295 0.000 1.170 107 W CA -0.571 56.903 57.345 0.215 0.000 1.296 107 W CB 1.025 30.655 29.460 0.283 0.000 1.197 107 W HN 0.410 nan 8.180 nan 0.000 0.618 108 T N -0.214 114.603 114.554 0.438 0.000 2.874 108 T HA 0.694 5.039 4.350 -0.009 0.000 0.281 108 T C -0.977 173.961 174.700 0.397 0.000 0.994 108 T CA -0.359 61.926 62.100 0.309 0.000 1.015 108 T CB 1.174 70.115 68.868 0.121 0.000 1.028 108 T HN 0.464 nan 8.240 nan 0.000 0.523 109 Y N -2.341 117.999 120.300 0.067 0.000 2.624 109 Y HA 0.771 5.316 4.550 -0.009 0.000 0.334 109 Y C -1.358 174.464 175.900 -0.130 0.000 1.155 109 Y CA -1.257 56.760 58.100 -0.138 0.000 1.046 109 Y CB 1.346 39.500 38.460 -0.510 0.000 1.316 109 Y HN 0.753 nan 8.280 nan 0.000 0.457 110 E N 1.523 121.673 120.200 -0.083 0.000 2.308 110 E HA 0.574 4.919 4.350 -0.009 0.000 0.275 110 E C -1.734 174.866 176.600 -0.001 0.000 0.890 110 E CA -1.157 55.188 56.400 -0.092 0.000 0.754 110 E CB 3.257 32.911 29.700 -0.077 0.000 1.207 110 E HN 0.561 nan 8.360 nan 0.000 0.426 111 V N 2.335 122.269 119.914 0.033 0.000 2.439 111 V HA 0.381 4.496 4.120 -0.009 0.000 0.282 111 V C -0.226 175.876 176.094 0.014 0.000 1.039 111 V CA -0.209 62.115 62.300 0.039 0.000 0.913 111 V CB 1.699 33.572 31.823 0.085 0.000 0.983 111 V HN 0.685 nan 8.190 nan 0.000 0.460 112 T N 3.309 117.870 114.554 0.010 0.000 2.864 112 T HA 0.244 4.589 4.350 -0.009 0.000 0.299 112 T C -0.759 173.953 174.700 0.021 0.000 1.011 112 T CA -0.422 61.684 62.100 0.010 0.000 0.975 112 T CB 1.023 69.892 68.868 0.003 0.000 0.962 112 T HN 0.715 nan 8.240 nan 0.000 0.448 113 D N 3.193 123.606 120.400 0.022 0.000 2.347 113 D HA 0.243 4.877 4.640 -0.009 0.000 0.235 113 D C 0.514 176.824 176.300 0.017 0.000 1.149 113 D CA -0.507 53.508 54.000 0.026 0.000 0.850 113 D CB 0.851 41.667 40.800 0.027 0.000 1.061 113 D HN 0.438 nan 8.370 nan 0.000 0.487 114 L N 3.095 124.328 121.223 0.017 0.000 2.693 114 L HA 0.306 4.640 4.340 -0.009 0.000 0.235 114 L C 1.730 178.603 176.870 0.004 0.000 1.127 114 L CA 0.164 55.009 54.840 0.008 0.000 0.914 114 L CB 0.014 42.075 42.059 0.004 0.000 1.193 114 L HN 0.740 nan 8.230 nan 0.000 0.502 115 G N 0.792 109.597 108.800 0.008 0.000 4.315 115 G HA2 -0.411 3.544 3.960 -0.009 0.000 0.280 115 G HA3 -0.411 3.544 3.960 -0.009 0.000 0.280 115 G C 1.030 175.928 174.900 -0.003 0.000 1.649 115 G CA 0.394 45.497 45.100 0.004 0.000 1.108 115 G HN 0.256 nan 8.290 nan 0.000 0.667 116 A N 1.033 123.846 122.820 -0.013 0.000 2.067 116 A HA 0.414 4.729 4.320 -0.009 0.000 0.219 116 A C 1.092 178.652 177.584 -0.041 0.000 1.158 116 A CA 2.444 54.464 52.037 -0.030 0.000 0.661 116 A CB -0.182 18.799 19.000 -0.032 0.000 0.801 116 A HN 0.882 nan 8.150 nan 0.000 0.452 117 E N -0.897 119.293 120.200 -0.017 0.000 2.317 117 E HA 0.561 4.906 4.350 -0.009 0.000 0.270 117 E C -1.934 174.685 176.600 0.031 0.000 0.885 117 E CA -0.610 55.790 56.400 0.000 0.000 0.760 117 E CB 2.240 31.941 29.700 0.001 0.000 1.227 117 E HN -0.032 nan 8.360 nan 0.000 0.434 118 V N 3.450 123.406 119.914 0.069 0.000 2.588 118 V HA 0.329 4.444 4.120 -0.009 0.000 0.304 118 V C -0.777 175.374 176.094 0.094 0.000 1.042 118 V CA -0.773 61.577 62.300 0.082 0.000 0.877 118 V CB 1.729 33.615 31.823 0.104 0.000 0.996 118 V HN 0.694 nan 8.190 nan 0.000 0.425 119 Q N 2.826 122.657 119.800 0.052 0.000 2.306 119 Q HA 0.796 5.131 4.340 -0.009 0.000 0.265 119 Q C -1.371 174.617 176.000 -0.020 0.000 1.022 119 Q CA -0.866 54.953 55.803 0.026 0.000 0.853 119 Q CB 3.069 31.814 28.738 0.012 0.000 1.327 119 Q HN 0.539 nan 8.270 nan 0.000 0.449 120 V N 2.073 121.933 119.914 -0.090 0.000 2.409 120 V HA 0.308 4.423 4.120 -0.009 0.000 0.290 120 V C -0.632 175.269 176.094 -0.323 0.000 1.017 120 V CA -0.736 61.419 62.300 -0.241 0.000 0.841 120 V CB 1.435 33.035 31.823 -0.372 0.000 1.003 120 V HN 0.607 nan 8.190 nan 0.000 0.426 121 K N 4.819 125.063 120.400 -0.260 0.000 2.281 121 K HA 0.582 4.897 4.320 -0.009 0.000 0.272 121 K C -1.340 175.160 176.600 -0.166 0.000 1.048 121 K CA -0.406 55.794 56.287 -0.144 0.000 0.898 121 K CB 0.641 33.123 32.500 -0.029 0.000 1.128 121 K HN 0.454 nan 8.250 nan 0.000 0.460 122 F N 1.583 121.602 119.950 0.115 0.000 2.404 122 F HA 0.336 4.858 4.527 -0.009 0.000 0.339 122 F C 0.317 176.395 175.800 0.464 0.000 1.105 122 F CA -0.350 57.811 58.000 0.269 0.000 1.087 122 F CB 2.000 41.017 39.000 0.029 0.000 1.143 122 F HN 0.342 nan 8.300 nan 0.000 0.491 123 S N 3.272 119.385 115.700 0.689 0.000 2.570 123 S HA 0.842 5.307 4.470 -0.009 0.000 0.286 123 S C -1.653 173.039 174.600 0.153 0.000 1.099 123 S CA -0.668 57.787 58.200 0.425 0.000 0.913 123 S CB 2.309 65.623 63.200 0.191 0.000 1.085 123 S HN 0.501 nan 8.310 nan 0.000 0.480 124 L N 1.705 122.798 121.223 -0.215 0.000 2.591 124 L HA 0.638 4.973 4.340 -0.009 0.000 0.257 124 L C -1.855 174.806 176.870 -0.347 0.000 0.935 124 L CA -0.399 54.122 54.840 -0.530 0.000 0.873 124 L CB 1.866 43.041 42.059 -1.474 0.000 1.397 124 L HN 0.505 nan 8.230 nan 0.000 0.414 125 V N 2.805 122.564 119.914 -0.259 0.000 2.370 125 V HA 0.530 4.645 4.120 -0.009 0.000 0.283 125 V C 0.053 176.045 176.094 -0.170 0.000 1.023 125 V CA -0.393 61.803 62.300 -0.174 0.000 0.857 125 V CB 1.536 33.294 31.823 -0.108 0.000 0.985 125 V HN 0.782 nan 8.190 nan 0.000 0.443 126 S N 5.009 120.621 115.700 -0.147 0.000 2.411 126 S HA 0.364 4.828 4.470 -0.009 0.000 0.294 126 S C 0.172 174.733 174.600 -0.066 0.000 1.115 126 S CA -0.702 57.433 58.200 -0.107 0.000 1.071 126 S CB -0.139 63.002 63.200 -0.099 0.000 0.967 126 S HN 0.825 nan 8.310 nan 0.000 0.488 127 N N 3.437 122.111 118.700 -0.044 0.000 2.416 127 N HA 0.076 4.810 4.740 -0.009 0.000 0.246 127 N C -0.417 175.094 175.510 0.002 0.000 1.260 127 N CA -0.054 52.983 53.050 -0.022 0.000 0.897 127 N CB 0.331 38.810 38.487 -0.013 0.000 1.110 127 N HN 0.667 nan 8.380 nan 0.000 0.439 128 D N 0.075 120.477 120.400 0.004 0.000 2.458 128 D HA 0.231 4.866 4.640 -0.009 0.000 0.243 128 D C 1.188 177.514 176.300 0.043 0.000 1.146 128 D CA 1.356 55.369 54.000 0.022 0.000 0.877 128 D CB 0.114 40.923 40.800 0.015 0.000 1.176 128 D HN 0.675 nan 8.370 nan 0.000 0.461 129 G N 2.543 111.384 108.800 0.069 0.000 2.217 129 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.246 129 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.246 129 G C 0.568 175.529 174.900 0.101 0.000 0.990 129 G CA 0.305 45.454 45.100 0.082 0.000 0.627 129 G HN 0.731 nan 8.290 nan 0.000 0.522 130 T N 2.006 116.624 114.554 0.107 0.000 2.778 130 T HA 0.316 4.660 4.350 -0.009 0.000 0.282 130 T C 1.037 175.871 174.700 0.223 0.000 0.983 130 T CA 1.006 63.178 62.100 0.120 0.000 1.193 130 T CB 0.188 69.103 68.868 0.077 0.000 0.938 130 T HN 0.613 nan 8.240 nan 0.000 0.523 131 N N 1.951 120.755 118.700 0.173 0.000 2.708 131 N HA -0.233 4.501 4.740 -0.009 0.000 0.251 131 N C 1.137 176.716 175.510 0.115 0.000 1.123 131 N CA 1.843 55.013 53.050 0.199 0.000 0.739 131 N CB -1.388 37.282 38.487 0.304 0.000 1.113 131 N HN 1.178 nan 8.380 nan 0.000 0.561 132 G N -2.775 106.074 108.800 0.081 0.000 2.176 132 G HA2 -0.357 3.598 3.960 -0.009 0.000 0.253 132 G HA3 -0.357 3.598 3.960 -0.009 0.000 0.253 132 G C -0.141 174.726 174.900 -0.055 0.000 0.979 132 G CA 0.309 45.408 45.100 -0.001 0.000 0.641 132 G HN 0.436 nan 8.290 nan 0.000 0.530 133 Y N 1.758 122.072 120.300 0.024 0.000 2.316 133 Y HA 0.484 5.030 4.550 -0.006 0.000 0.331 133 Y C -1.692 174.180 175.900 -0.046 0.000 1.083 133 Y CA -2.204 55.883 58.100 -0.022 0.000 1.206 133 Y CB 1.088 39.550 38.460 0.004 0.000 1.195 133 Y HN -0.017 nan 8.280 nan 0.000 0.497 134 P HA 0.252 nan 4.420 nan 0.000 0.271 134 P C 0.144 177.454 177.300 0.016 0.000 1.218 134 P CA 0.173 63.262 63.100 -0.018 0.000 0.780 134 P CB 1.259 32.874 31.700 -0.141 0.000 0.901 135 G N 1.165 109.967 108.800 0.004 0.000 2.694 135 G HA2 0.395 4.350 3.960 -0.009 0.000 0.246 135 G HA3 0.395 4.350 3.960 -0.009 0.000 0.246 135 G C -1.169 173.718 174.900 -0.022 0.000 1.205 135 G CA -0.763 44.326 45.100 -0.019 0.000 0.891 135 G HN 0.579 nan 8.290 nan 0.000 0.515 136 K N -0.394 119.989 120.400 -0.030 0.000 2.219 136 K HA 0.553 4.868 4.320 -0.009 0.000 0.258 136 K C -0.729 175.824 176.600 -0.078 0.000 1.008 136 K CA -0.125 56.135 56.287 -0.046 0.000 0.928 136 K CB 1.236 33.709 32.500 -0.046 0.000 0.983 136 K HN 0.321 nan 8.250 nan 0.000 0.484 137 I N 1.970 122.477 120.570 -0.106 0.000 2.382 137 I HA 0.145 4.310 4.170 -0.009 0.000 0.286 137 I C -0.469 175.550 176.117 -0.164 0.000 1.002 137 I CA -0.756 60.439 61.300 -0.175 0.000 1.135 137 I CB 1.746 39.597 38.000 -0.248 0.000 1.288 137 I HN 0.612 nan 8.210 nan 0.000 0.448 138 E N 7.660 127.770 120.200 -0.150 0.000 2.130 138 E HA 0.491 4.836 4.350 -0.009 0.000 0.284 138 E C -0.873 175.663 176.600 -0.108 0.000 1.018 138 E CA -0.355 55.979 56.400 -0.110 0.000 0.817 138 E CB 1.425 31.084 29.700 -0.069 0.000 1.078 138 E HN 0.490 nan 8.360 nan 0.000 0.396 139 M N 1.817 121.374 119.600 -0.071 0.000 2.528 139 M HA 0.338 4.813 4.480 -0.009 0.000 0.321 139 M C -0.322 176.100 176.300 0.204 0.000 1.153 139 M CA -0.694 54.641 55.300 0.058 0.000 0.951 139 M CB 2.209 34.904 32.600 0.158 0.000 1.705 139 M HN 0.437 nan 8.290 nan 0.000 0.451 140 S N 1.290 117.162 115.700 0.287 0.000 2.540 140 S HA 0.842 5.306 4.470 -0.009 0.000 0.275 140 S C -1.357 173.395 174.600 0.254 0.000 1.123 140 S CA -0.762 57.633 58.200 0.324 0.000 0.907 140 S CB 1.770 65.084 63.200 0.189 0.000 1.081 140 S HN 0.476 nan 8.310 nan 0.000 0.476 141 V N 2.746 122.775 119.914 0.191 0.000 2.482 141 V HA 0.532 4.647 4.120 -0.009 0.000 0.295 141 V C -0.400 175.608 176.094 -0.145 0.000 1.026 141 V CA -0.485 61.722 62.300 -0.155 0.000 0.856 141 V CB 1.832 33.411 31.823 -0.406 0.000 1.001 141 V HN 1.025 nan 8.190 nan 0.000 0.424 142 T N 4.558 118.981 114.554 -0.217 0.000 2.756 142 T HA 0.449 4.794 4.350 -0.009 0.000 0.290 142 T C -0.432 174.128 174.700 -0.233 0.000 0.985 142 T CA -0.326 61.698 62.100 -0.127 0.000 0.955 142 T CB 0.143 69.012 68.868 0.001 0.000 0.930 142 T HN 0.548 nan 8.240 nan 0.000 0.451 143 H N 2.300 121.304 119.070 -0.110 0.000 2.488 143 H HA 0.553 5.103 4.556 -0.009 0.000 0.322 143 H C 0.227 175.505 175.328 -0.084 0.000 1.078 143 H CA -0.336 55.615 56.048 -0.160 0.000 1.260 143 H CB 1.414 30.696 29.762 -0.801 0.000 1.425 143 H HN 0.705 nan 8.280 nan 0.000 0.471 144 S N 3.079 118.944 115.700 0.275 0.000 2.570 144 S HA 0.629 5.094 4.470 -0.009 0.000 0.286 144 S C -1.151 173.739 174.600 0.483 0.000 1.099 144 S CA -0.858 57.502 58.200 0.266 0.000 0.913 144 S CB 2.343 65.636 63.200 0.154 0.000 1.085 144 S HN 0.337 nan 8.310 nan 0.000 0.480 145 F N 2.292 122.357 119.950 0.192 0.000 2.561 145 F HA 0.630 5.152 4.527 -0.009 0.000 0.313 145 F C -1.293 174.580 175.800 0.123 0.000 1.126 145 F CA -0.931 57.174 58.000 0.174 0.000 0.918 145 F CB 1.856 40.928 39.000 0.121 0.000 1.199 145 F HN 0.933 nan 8.300 nan 0.000 0.444 146 D N 2.286 122.434 120.400 -0.420 0.000 2.553 146 D HA 0.253 4.888 4.640 -0.009 0.000 0.249 146 D C 0.044 176.043 176.300 -0.502 0.000 1.062 146 D CA -0.527 53.264 54.000 -0.348 0.000 1.085 146 D CB 0.725 41.441 40.800 -0.139 0.000 1.350 146 D HN 0.339 nan 8.370 nan 0.000 0.575 147 D N -0.713 119.535 120.400 -0.252 0.000 2.351 147 D HA -0.074 4.561 4.640 -0.009 0.000 0.216 147 D C 0.166 176.374 176.300 -0.153 0.000 0.968 147 D CA 0.758 54.644 54.000 -0.190 0.000 0.899 147 D CB 0.053 40.797 40.800 -0.095 0.000 0.907 147 D HN 0.399 nan 8.370 nan 0.000 0.514 148 D N 0.461 120.773 120.400 -0.147 0.000 2.342 148 D HA -0.001 4.633 4.640 -0.009 0.000 0.221 148 D C 0.133 176.407 176.300 -0.044 0.000 1.101 148 D CA -0.077 53.883 54.000 -0.067 0.000 0.837 148 D CB 0.294 41.074 40.800 -0.034 0.000 0.938 148 D HN 0.020 nan 8.370 nan 0.000 0.508 149 N N 0.998 119.616 118.700 -0.137 0.000 2.776 149 N HA -0.169 4.566 4.740 -0.009 0.000 0.250 149 N C -0.448 175.299 175.510 0.395 0.000 1.112 149 N CA 0.712 53.834 53.050 0.121 0.000 0.733 149 N CB -1.295 37.324 38.487 0.221 0.000 1.097 149 N HN 0.380 nan 8.380 nan 0.000 0.558 150 K N 0.103 120.623 120.400 0.198 0.000 2.234 150 K HA 0.238 4.553 4.320 -0.009 0.000 0.277 150 K C -0.143 176.777 176.600 0.532 0.000 1.038 150 K CA -0.580 55.901 56.287 0.322 0.000 0.888 150 K CB 0.904 33.483 32.500 0.131 0.000 1.091 150 K HN 0.160 nan 8.250 nan 0.000 0.467 151 W N 5.917 127.437 121.300 0.367 0.000 2.294 151 W HA 0.293 4.948 4.660 -0.009 0.000 0.314 151 W C -0.923 175.731 176.519 0.225 0.000 1.044 151 W CA -1.085 56.414 57.345 0.257 0.000 1.284 151 W CB 0.566 29.924 29.460 -0.172 0.000 1.231 151 W HN 0.307 nan 8.180 nan 0.000 0.419 152 K N 7.110 127.621 120.400 0.185 0.000 2.164 152 K HA 0.537 4.852 4.320 -0.009 0.000 0.258 152 K C -0.989 175.566 176.600 -0.076 0.000 0.951 152 K CA -0.689 55.561 56.287 -0.062 0.000 0.844 152 K CB 1.080 33.592 32.500 0.019 0.000 1.099 152 K HN 0.593 nan 8.250 nan 0.000 0.435 153 I N 3.337 123.786 120.570 -0.203 0.000 2.410 153 I HA 0.215 4.380 4.170 -0.009 0.000 0.286 153 I C -0.828 175.177 176.117 -0.187 0.000 1.009 153 I CA -0.940 60.201 61.300 -0.265 0.000 1.111 153 I CB 1.366 39.172 38.000 -0.323 0.000 1.262 153 I HN 0.566 nan 8.210 nan 0.000 0.443 154 H N 6.237 125.099 119.070 -0.347 0.000 2.646 154 H HA 0.502 5.053 4.556 -0.008 0.000 0.328 154 H C -1.662 173.532 175.328 -0.222 0.000 0.998 154 H CA -0.536 55.405 56.048 -0.179 0.000 1.225 154 H CB 0.863 30.576 29.762 -0.081 0.000 1.457 154 H HN 0.336 nan 8.280 nan 0.000 0.505 155 Y N 2.609 122.614 120.300 -0.492 0.000 2.361 155 Y HA 0.430 4.975 4.550 -0.008 0.000 0.332 155 Y C 0.276 175.989 175.900 -0.312 0.000 1.101 155 Y CA -0.550 57.413 58.100 -0.229 0.000 1.137 155 Y CB 1.384 39.922 38.460 0.130 0.000 1.207 155 Y HN 0.560 nan 8.280 nan 0.000 0.463 156 E N 1.398 121.673 120.200 0.125 0.000 2.331 156 E HA 0.842 5.187 4.350 -0.009 0.000 0.275 156 E C -1.478 175.235 176.600 0.188 0.000 0.895 156 E CA -1.176 55.315 56.400 0.152 0.000 0.753 156 E CB 2.543 32.287 29.700 0.073 0.000 1.216 156 E HN 0.664 nan 8.360 nan 0.000 0.434 157 A N 2.270 125.158 122.820 0.113 0.000 2.589 157 A HA 0.760 5.075 4.320 -0.009 0.000 0.296 157 A C -1.623 175.876 177.584 -0.141 0.000 1.062 157 A CA -0.540 51.403 52.037 -0.158 0.000 0.686 157 A CB 0.989 19.544 19.000 -0.741 0.000 1.282 157 A HN 0.494 nan 8.150 nan 0.000 0.404 158 I N 0.806 121.269 120.570 -0.180 0.000 2.569 158 I HA 0.550 4.715 4.170 -0.009 0.000 0.290 158 I C 0.016 176.039 176.117 -0.157 0.000 1.088 158 I CA -0.391 60.835 61.300 -0.125 0.000 1.047 158 I CB 2.376 40.342 38.000 -0.058 0.000 1.237 158 I HN 0.535 nan 8.210 nan 0.000 0.421 159 S N 2.572 118.191 115.700 -0.134 0.000 2.503 159 S HA 0.368 4.833 4.470 -0.009 0.000 0.301 159 S C 0.181 174.741 174.600 -0.066 0.000 1.087 159 S CA -0.540 57.589 58.200 -0.118 0.000 1.042 159 S CB 1.336 64.460 63.200 -0.127 0.000 1.043 159 S HN 0.606 nan 8.310 nan 0.000 0.489 160 D N 2.302 122.670 120.400 -0.053 0.000 2.317 160 D HA 0.206 4.840 4.640 -0.009 0.000 0.211 160 D C 0.022 176.309 176.300 -0.023 0.000 0.966 160 D CA 1.125 55.105 54.000 -0.032 0.000 0.876 160 D CB 0.275 41.059 40.800 -0.025 0.000 0.927 160 D HN 0.439 nan 8.370 nan 0.000 0.519 161 K N 0.247 120.629 120.400 -0.029 0.000 2.512 161 K HA 0.212 4.527 4.320 -0.009 0.000 0.263 161 K C -1.247 175.334 176.600 -0.032 0.000 0.966 161 K CA -0.882 55.392 56.287 -0.022 0.000 0.851 161 K CB 2.041 34.529 32.500 -0.019 0.000 1.395 161 K HN -0.242 nan 8.250 nan 0.000 0.440 162 D N 1.444 121.829 120.400 -0.025 0.000 2.493 162 D HA 0.071 4.706 4.640 -0.009 0.000 0.240 162 D C 0.085 176.346 176.300 -0.066 0.000 1.142 162 D CA 0.973 54.956 54.000 -0.028 0.000 0.872 162 D CB 1.150 41.942 40.800 -0.014 0.000 1.173 162 D HN 0.398 nan 8.370 nan 0.000 0.467 163 T N -0.197 114.331 114.554 -0.044 0.000 2.612 163 T HA 0.568 4.913 4.350 -0.009 0.000 0.296 163 T C -1.516 173.200 174.700 0.027 0.000 1.148 163 T CA -0.536 61.540 62.100 -0.041 0.000 1.077 163 T CB 0.714 69.576 68.868 -0.010 0.000 1.591 163 T HN 0.142 nan 8.240 nan 0.000 0.479 164 V N 0.363 120.342 119.914 0.108 0.000 2.680 164 V HA 0.968 5.083 4.120 -0.009 0.000 0.309 164 V C -1.399 174.841 176.094 0.244 0.000 1.052 164 V CA -0.833 61.557 62.300 0.151 0.000 0.908 164 V CB 1.549 33.452 31.823 0.133 0.000 1.001 164 V HN 0.763 nan 8.190 nan 0.000 0.431 165 F N 3.223 123.133 119.950 -0.066 0.000 2.651 165 F HA 0.708 5.229 4.527 -0.010 0.000 0.329 165 F C -0.608 175.044 175.800 -0.246 0.000 1.186 165 F CA -0.444 57.422 58.000 -0.223 0.000 1.046 165 F CB 2.115 40.884 39.000 -0.385 0.000 1.296 165 F HN 0.772 nan 8.300 nan 0.000 0.497 166 N N 6.285 124.576 118.700 -0.682 0.000 2.926 166 N HA 0.273 5.008 4.740 -0.009 0.000 0.201 166 N C -3.254 171.963 175.510 -0.488 0.000 1.419 166 N CA -1.135 51.668 53.050 -0.412 0.000 0.838 166 N CB 1.510 39.915 38.487 -0.138 0.000 1.534 166 N HN 0.130 nan 8.380 nan 0.000 0.569 167 P HA 0.370 nan 4.420 nan 0.000 0.277 167 P C -0.393 176.648 177.300 -0.433 0.000 1.271 167 P CA -0.093 62.672 63.100 -0.559 0.000 0.795 167 P CB 1.492 32.819 31.700 -0.621 0.000 1.101 168 T N -1.966 112.439 114.554 -0.248 0.000 2.769 168 T HA 0.599 4.944 4.350 -0.009 0.000 0.306 168 T C -1.005 173.756 174.700 0.103 0.000 1.400 168 T CA -0.597 61.434 62.100 -0.114 0.000 1.007 168 T CB 0.794 69.622 68.868 -0.068 0.000 1.392 168 T HN 0.478 nan 8.240 nan 0.000 0.500 169 G N 0.855 109.785 108.800 0.216 0.000 2.332 169 G HA2 0.438 4.392 3.960 -0.009 0.000 0.310 169 G HA3 0.438 4.392 3.960 -0.009 0.000 0.310 169 G C -0.185 174.815 174.900 0.165 0.000 1.123 169 G CA -0.133 45.137 45.100 0.283 0.000 0.873 169 G HN 0.768 nan 8.290 nan 0.000 0.460 170 H N 2.983 122.085 119.070 0.053 0.000 2.524 170 H HA 0.215 4.766 4.556 -0.009 0.000 0.297 170 H C 0.488 175.754 175.328 -0.103 0.000 1.115 170 H CA -0.256 55.754 56.048 -0.064 0.000 1.027 170 H CB 0.611 30.318 29.762 -0.092 0.000 1.591 170 H HN 0.286 nan 8.280 nan 0.000 0.543 171 V N 1.517 121.413 119.914 -0.031 0.000 2.843 171 V HA 0.017 4.131 4.120 -0.009 0.000 0.305 171 V C -0.761 175.138 176.094 -0.325 0.000 1.065 171 V CA 0.152 62.377 62.300 -0.126 0.000 1.116 171 V CB 0.526 32.229 31.823 -0.199 0.000 0.968 171 V HN 0.284 nan 8.190 nan 0.000 0.487 172 Y N 5.804 125.980 120.300 -0.207 0.000 2.335 172 Y HA 0.528 5.072 4.550 -0.009 0.000 0.338 172 Y C -0.094 175.648 175.900 -0.264 0.000 0.977 172 Y CA -0.318 57.685 58.100 -0.161 0.000 1.114 172 Y CB 1.540 39.962 38.460 -0.063 0.000 1.182 172 Y HN 0.569 nan 8.280 nan 0.000 0.463 173 F N 2.443 122.505 119.950 0.186 0.000 2.399 173 F HA 0.403 4.924 4.527 -0.009 0.000 0.328 173 F C 0.331 176.195 175.800 0.106 0.000 1.084 173 F CA -0.501 57.601 58.000 0.169 0.000 1.053 173 F CB 1.161 40.303 39.000 0.236 0.000 1.209 173 F HN 0.439 nan 8.300 nan 0.000 0.502 174 N N 3.072 121.977 118.700 0.342 0.000 2.793 174 N HA 0.146 4.881 4.740 -0.009 0.000 0.251 174 N C -0.156 175.541 175.510 0.311 0.000 1.308 174 N CA -0.096 53.106 53.050 0.254 0.000 0.781 174 N CB 0.644 39.186 38.487 0.092 0.000 1.439 174 N HN 0.613 nan 8.380 nan 0.000 0.562 175 L N 0.915 122.426 121.223 0.480 0.000 2.549 175 L HA 0.008 4.343 4.340 -0.009 0.000 0.229 175 L C 1.440 178.357 176.870 0.078 0.000 1.158 175 L CA 0.435 55.382 54.840 0.177 0.000 0.842 175 L CB -0.167 41.864 42.059 -0.047 0.000 0.952 175 L HN 0.357 nan 8.230 nan 0.000 0.452 176 N N 0.856 119.662 118.700 0.178 0.000 2.409 176 N HA -0.059 4.676 4.740 -0.009 0.000 0.179 176 N C 1.612 177.171 175.510 0.082 0.000 1.032 176 N CA 1.120 54.235 53.050 0.109 0.000 0.898 176 N CB 0.192 38.770 38.487 0.153 0.000 0.971 176 N HN 0.419 nan 8.380 nan 0.000 0.441 177 G N 1.005 109.871 108.800 0.109 0.000 2.153 177 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.252 177 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.252 177 G C -0.402 174.582 174.900 0.140 0.000 0.994 177 G CA 0.559 45.730 45.100 0.117 0.000 0.698 177 G HN 0.495 nan 8.290 nan 0.000 0.521 178 D N -1.331 119.137 120.400 0.114 0.000 2.966 178 D HA 0.627 5.261 4.640 -0.009 0.000 0.222 178 D C 0.912 177.245 176.300 0.054 0.000 1.292 178 D CA 0.366 54.430 54.000 0.106 0.000 0.907 178 D CB 0.985 41.837 40.800 0.086 0.000 1.621 178 D HN 0.479 nan 8.370 nan 0.000 0.557 179 A N 2.414 125.245 122.820 0.017 0.000 2.067 179 A HA -0.076 4.239 4.320 -0.009 0.000 0.219 179 A C 1.811 179.390 177.584 -0.007 0.000 1.158 179 A CA 1.700 53.694 52.037 -0.071 0.000 0.661 179 A CB -0.362 18.533 19.000 -0.174 0.000 0.801 179 A HN 0.586 nan 8.150 nan 0.000 0.452 180 S N -0.493 115.229 115.700 0.037 0.000 2.603 180 S HA 0.030 4.495 4.470 -0.009 0.000 0.229 180 S C 0.288 174.913 174.600 0.042 0.000 0.972 180 S CA 0.180 58.406 58.200 0.044 0.000 0.935 180 S CB -0.189 63.043 63.200 0.053 0.000 0.769 180 S HN 0.598 nan 8.310 nan 0.000 0.536 181 E N 2.003 122.230 120.200 0.045 0.000 2.145 181 E HA 0.388 4.733 4.350 -0.009 0.000 0.270 181 E C -0.668 175.971 176.600 0.065 0.000 0.906 181 E CA -0.443 55.994 56.400 0.061 0.000 0.761 181 E CB 1.685 31.432 29.700 0.078 0.000 1.116 181 E HN 0.282 nan 8.360 nan 0.000 0.408 182 S N 1.570 117.313 115.700 0.073 0.000 2.566 182 S HA -0.035 4.430 4.470 -0.009 0.000 0.280 182 S C 1.115 175.776 174.600 0.102 0.000 1.343 182 S CA -0.381 57.870 58.200 0.084 0.000 1.036 182 S CB 0.765 64.033 63.200 0.113 0.000 0.866 182 S HN 0.473 nan 8.310 nan 0.000 0.526 183 V N 2.438 122.371 119.914 0.032 0.000 3.633 183 V HA 0.178 4.293 4.120 -0.009 0.000 0.283 183 V C 1.731 177.840 176.094 0.025 0.000 1.305 183 V CA 1.047 63.223 62.300 -0.207 0.000 1.153 183 V CB -1.187 30.293 31.823 -0.572 0.000 0.950 183 V HN 0.982 nan 8.190 nan 0.000 0.432 184 E N 2.981 123.313 120.200 0.220 0.000 2.273 184 E HA -0.304 4.041 4.350 -0.009 0.000 0.198 184 E C 1.574 178.273 176.600 0.165 0.000 1.002 184 E CA 1.844 58.393 56.400 0.248 0.000 0.828 184 E CB -0.623 29.283 29.700 0.345 0.000 0.747 184 E HN 0.787 nan 8.360 nan 0.000 0.491 185 N N 0.645 119.480 118.700 0.225 0.000 2.463 185 N HA -0.077 4.658 4.740 -0.009 0.000 0.181 185 N C -0.111 175.533 175.510 0.223 0.000 1.078 185 N CA 0.410 53.575 53.050 0.192 0.000 0.902 185 N CB -0.408 38.173 38.487 0.156 0.000 0.970 185 N HN 0.203 nan 8.380 nan 0.000 0.451 186 H N -0.052 119.024 119.070 0.009 0.000 2.607 186 H HA 0.618 5.169 4.556 -0.009 0.000 0.367 186 H C 0.771 176.080 175.328 -0.032 0.000 1.181 186 H CA -0.495 55.546 56.048 -0.011 0.000 1.402 186 H CB 0.478 30.233 29.762 -0.011 0.000 1.474 186 H HN 0.228 nan 8.280 nan 0.000 0.596 187 G N 0.330 109.192 108.800 0.103 0.000 2.388 187 G HA2 0.490 4.445 3.960 -0.009 0.000 0.330 187 G HA3 0.490 4.445 3.960 -0.009 0.000 0.330 187 G C -1.304 173.606 174.900 0.017 0.000 1.142 187 G CA -0.502 44.626 45.100 0.047 0.000 0.908 187 G HN 0.505 nan 8.290 nan 0.000 0.473 188 L N 1.400 122.622 121.223 -0.001 0.000 2.408 188 L HA 0.774 5.109 4.340 -0.009 0.000 0.268 188 L C -0.357 176.514 176.870 0.000 0.000 0.986 188 L CA -0.921 53.860 54.840 -0.097 0.000 0.820 188 L CB 2.096 43.904 42.059 -0.418 0.000 1.303 188 L HN 0.530 nan 8.230 nan 0.000 0.411 189 R N 4.192 124.660 120.500 -0.053 0.000 2.599 189 R HA 0.786 5.121 4.340 -0.009 0.000 0.295 189 R C -2.105 174.155 176.300 -0.066 0.000 0.963 189 R CA -0.842 55.254 56.100 -0.006 0.000 0.883 189 R CB 1.753 32.032 30.300 -0.036 0.000 1.171 189 R HN 0.712 nan 8.270 nan 0.000 0.450 190 L N 3.084 124.300 121.223 -0.011 0.000 2.516 190 L HA 0.456 4.791 4.340 -0.009 0.000 0.267 190 L C -0.809 176.055 176.870 -0.009 0.000 0.957 190 L CA -0.009 54.796 54.840 -0.058 0.000 0.860 190 L CB 2.005 43.975 42.059 -0.148 0.000 1.265 190 L HN 0.761 nan 8.230 nan 0.000 0.403 191 A N 4.470 127.275 122.820 -0.024 0.000 3.029 191 A HA 0.703 5.018 4.320 -0.009 0.000 0.251 191 A C 0.320 177.929 177.584 0.043 0.000 1.749 191 A CA 0.523 52.560 52.037 0.000 0.000 1.386 191 A CB -1.104 17.881 19.000 -0.024 0.000 1.043 191 A HN 1.022 nan 8.150 nan 0.000 0.638 192 A N -0.530 122.337 122.820 0.079 0.000 2.398 192 A HA 0.641 4.956 4.320 -0.009 0.000 0.301 192 A C 0.579 178.254 177.584 0.152 0.000 1.041 192 A CA -0.212 51.913 52.037 0.146 0.000 0.711 192 A CB 1.071 20.225 19.000 0.257 0.000 1.240 192 A HN 0.410 nan 8.150 nan 0.000 0.420 193 S N 0.827 116.604 115.700 0.129 0.000 2.523 193 S HA 0.225 4.690 4.470 -0.009 0.000 0.217 193 S C 0.629 175.300 174.600 0.119 0.000 0.996 193 S CA 0.135 58.394 58.200 0.099 0.000 0.921 193 S CB 0.160 63.397 63.200 0.062 0.000 0.829 193 S HN 0.712 nan 8.310 nan 0.000 0.495 194 R N 0.477 121.079 120.500 0.170 0.000 2.837 194 R HA 0.740 5.074 4.340 -0.009 0.000 0.271 194 R C -1.016 175.444 176.300 0.266 0.000 0.993 194 R CA -0.798 55.417 56.100 0.191 0.000 0.931 194 R CB 1.733 32.115 30.300 0.138 0.000 1.206 194 R HN 0.332 nan 8.270 nan 0.000 0.474 195 F N -1.924 117.973 119.950 -0.088 0.000 2.685 195 F HA 0.746 5.268 4.527 -0.008 0.000 0.315 195 F C -1.484 174.221 175.800 -0.158 0.000 1.126 195 F CA -1.412 56.431 58.000 -0.262 0.000 0.950 195 F CB 1.412 39.998 39.000 -0.691 0.000 1.360 195 F HN 0.128 nan 8.300 nan 0.000 0.469 196 V N 3.322 122.877 119.914 -0.599 0.000 2.313 196 V HA 0.374 4.488 4.120 -0.009 0.000 0.278 196 V C -2.232 173.406 176.094 -0.759 0.000 1.017 196 V CA -1.839 60.134 62.300 -0.545 0.000 0.823 196 V CB 0.864 32.531 31.823 -0.261 0.000 1.010 196 V HN 0.513 nan 8.190 nan 0.000 0.443 197 P HA 0.262 nan 4.420 nan 0.000 0.275 197 P C -0.595 176.571 177.300 -0.223 0.000 1.228 197 P CA -0.150 62.640 63.100 -0.517 0.000 0.786 197 P CB 0.980 32.481 31.700 -0.331 0.000 0.927 198 L N 2.519 123.676 121.223 -0.110 0.000 2.357 198 L HA 0.290 4.624 4.340 -0.009 0.000 0.273 198 L C 2.071 178.907 176.870 -0.056 0.000 1.080 198 L CA -0.582 54.191 54.840 -0.112 0.000 0.803 198 L CB 0.884 42.853 42.059 -0.150 0.000 1.174 198 L HN 0.482 nan 8.230 nan 0.000 0.443 199 K N 0.880 121.245 120.400 -0.058 0.000 2.002 199 K HA -0.137 4.177 4.320 -0.009 0.000 0.209 199 K C -0.058 176.533 176.600 -0.014 0.000 1.048 199 K CA 1.945 58.211 56.287 -0.034 0.000 0.930 199 K CB 0.286 32.763 32.500 -0.037 0.000 0.714 199 K HN 0.941 nan 8.250 nan 0.000 0.438 200 D N -3.052 117.338 120.400 -0.017 0.000 3.182 200 D HA -0.100 4.534 4.640 -0.009 0.000 0.352 200 D C 0.399 176.696 176.300 -0.005 0.000 1.421 200 D CA -0.500 53.499 54.000 -0.001 0.000 0.912 200 D CB -0.159 40.641 40.800 -0.000 0.000 1.461 200 D HN -0.083 nan 8.370 nan 0.000 0.548 201 Q N 0.037 119.840 119.800 0.006 0.000 2.368 201 Q HA -0.109 4.225 4.340 -0.009 0.000 0.210 201 Q C 1.463 177.459 176.000 -0.006 0.000 0.982 201 Q CA 2.577 58.386 55.803 0.009 0.000 0.884 201 Q CB -1.971 26.782 28.738 0.024 0.000 0.933 201 Q HN 0.719 nan 8.270 nan 0.000 0.460 202 T N -2.366 112.178 114.554 -0.018 0.000 3.055 202 T HA 0.030 4.375 4.350 -0.009 0.000 0.265 202 T C 0.220 174.887 174.700 -0.054 0.000 1.111 202 T CA 0.642 62.724 62.100 -0.030 0.000 1.118 202 T CB -0.198 68.653 68.868 -0.028 0.000 0.909 202 T HN 0.508 nan 8.240 nan 0.000 0.501 203 E N 0.348 120.511 120.200 -0.062 0.000 3.413 203 E HA -0.170 4.175 4.350 -0.009 0.000 0.300 203 E C 0.178 176.712 176.600 -0.111 0.000 0.891 203 E CA 0.587 56.928 56.400 -0.099 0.000 1.050 203 E CB -2.271 27.357 29.700 -0.120 0.000 1.534 203 E HN 0.921 nan 8.360 nan 0.000 0.436 204 I N -2.197 118.321 120.570 -0.086 0.000 2.886 204 I HA 0.352 4.517 4.170 -0.009 0.000 0.299 204 I C 1.229 177.291 176.117 -0.091 0.000 1.044 204 I CA -1.230 60.020 61.300 -0.084 0.000 1.310 204 I CB 0.576 38.539 38.000 -0.062 0.000 1.441 204 I HN -0.113 nan 8.210 nan 0.000 0.578 205 V N 1.947 121.806 119.914 -0.091 0.000 2.872 205 V HA 0.166 4.280 4.120 -0.009 0.000 0.307 205 V C 1.425 177.471 176.094 -0.080 0.000 1.072 205 V CA -0.138 62.102 62.300 -0.099 0.000 1.148 205 V CB 0.783 32.546 31.823 -0.099 0.000 0.954 205 V HN 1.020 nan 8.190 nan 0.000 0.490 206 R N 2.434 122.881 120.500 -0.088 0.000 2.093 206 R HA 0.222 4.557 4.340 -0.009 0.000 0.224 206 R C 1.589 177.857 176.300 -0.055 0.000 1.101 206 R CA 1.581 57.642 56.100 -0.065 0.000 0.979 206 R CB -0.114 30.146 30.300 -0.067 0.000 0.877 206 R HN 1.328 nan 8.270 nan 0.000 0.441 207 G N 0.107 108.869 108.800 -0.063 0.000 2.813 207 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.194 207 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.194 207 G C -0.718 174.154 174.900 -0.046 0.000 1.010 207 G CA 0.054 45.126 45.100 -0.046 0.000 0.771 207 G HN 0.526 nan 8.290 nan 0.000 0.485 208 D N 0.288 120.652 120.400 -0.059 0.000 2.414 208 D HA 0.666 5.300 4.640 -0.009 0.000 0.241 208 D C -0.264 175.990 176.300 -0.077 0.000 1.008 208 D CA -0.901 53.068 54.000 -0.051 0.000 1.001 208 D CB 1.709 42.490 40.800 -0.031 0.000 1.277 208 D HN 0.245 nan 8.370 nan 0.000 0.538 209 I N 0.278 120.822 120.570 -0.043 0.000 2.404 209 I HA 0.324 4.488 4.170 -0.009 0.000 0.293 209 I C -0.537 175.589 176.117 0.014 0.000 0.992 209 I CA -1.064 60.216 61.300 -0.033 0.000 1.149 209 I CB 1.991 39.987 38.000 -0.006 0.000 1.315 209 I HN 0.061 nan 8.210 nan 0.000 0.446 210 V N 4.866 124.819 119.914 0.065 0.000 2.604 210 V HA 0.256 4.370 4.120 -0.009 0.000 0.305 210 V C -0.212 176.013 176.094 0.219 0.000 1.043 210 V CA -0.767 61.633 62.300 0.166 0.000 0.888 210 V CB 2.148 34.130 31.823 0.265 0.000 0.995 210 V HN 0.661 nan 8.190 nan 0.000 0.429 211 D N 3.441 123.917 120.400 0.127 0.000 2.348 211 D HA 0.228 4.863 4.640 -0.009 0.000 0.253 211 D C 0.787 177.116 176.300 0.048 0.000 1.161 211 D CA -0.096 53.955 54.000 0.085 0.000 0.876 211 D CB 1.408 42.238 40.800 0.050 0.000 1.160 211 D HN 0.635 nan 8.370 nan 0.000 0.459 212 I N 0.339 120.913 120.570 0.007 0.000 4.018 212 I HA 0.209 4.374 4.170 -0.009 0.000 0.337 212 I C 0.540 176.615 176.117 -0.070 0.000 1.327 212 I CA -0.591 60.654 61.300 -0.092 0.000 1.100 212 I CB 0.083 37.974 38.000 -0.182 0.000 1.025 212 I HN -0.068 nan 8.210 nan 0.000 0.396 213 K N 3.452 123.835 120.400 -0.029 0.000 2.504 213 K HA -0.017 4.297 4.320 -0.009 0.000 0.278 213 K C 0.093 176.660 176.600 -0.056 0.000 1.025 213 K CA 0.659 56.924 56.287 -0.036 0.000 1.093 213 K CB -0.100 32.391 32.500 -0.015 0.000 0.873 213 K HN 0.359 nan 8.250 nan 0.000 0.483 214 N N 0.855 119.509 118.700 -0.076 0.000 2.754 214 N HA -0.172 4.563 4.740 -0.009 0.000 0.248 214 N C -0.421 175.031 175.510 -0.096 0.000 1.093 214 N CA 1.543 54.543 53.050 -0.083 0.000 0.699 214 N CB -1.400 37.052 38.487 -0.058 0.000 1.016 214 N HN 0.844 nan 8.380 nan 0.000 0.552 215 T N -4.339 110.136 114.554 -0.132 0.000 2.858 215 T HA 0.413 4.758 4.350 -0.009 0.000 0.285 215 T C 0.626 175.208 174.700 -0.198 0.000 1.052 215 T CA -0.643 61.372 62.100 -0.142 0.000 1.009 215 T CB 1.773 70.552 68.868 -0.149 0.000 1.241 215 T HN -0.197 nan 8.240 nan 0.000 0.542 216 D N 0.137 120.430 120.400 -0.178 0.000 2.378 216 D HA 0.054 4.688 4.640 -0.009 0.000 0.222 216 D C 1.378 177.490 176.300 -0.313 0.000 0.980 216 D CA 0.655 54.525 54.000 -0.216 0.000 0.907 216 D CB -0.066 40.663 40.800 -0.118 0.000 0.899 216 D HN 0.437 nan 8.370 nan 0.000 0.527 217 L N 0.250 121.315 121.223 -0.262 0.000 2.700 217 L HA 0.124 4.459 4.340 -0.009 0.000 0.234 217 L C 0.476 177.221 176.870 -0.208 0.000 1.156 217 L CA -0.245 54.495 54.840 -0.168 0.000 0.946 217 L CB 0.354 42.328 42.059 -0.141 0.000 1.216 217 L HN -0.227 nan 8.230 nan 0.000 0.493 218 D N -0.057 120.115 120.400 -0.381 0.000 2.313 218 D HA 0.112 4.746 4.640 -0.009 0.000 0.239 218 D C -0.050 175.958 176.300 -0.487 0.000 1.142 218 D CA -0.096 53.742 54.000 -0.270 0.000 0.847 218 D CB 0.784 41.467 40.800 -0.196 0.000 1.082 218 D HN -0.011 nan 8.370 nan 0.000 0.480 219 F N 2.289 122.173 119.950 -0.111 0.000 2.735 219 F HA 0.306 4.828 4.527 -0.009 0.000 0.308 219 F C 2.002 177.742 175.800 -0.100 0.000 1.112 219 F CA -0.486 57.438 58.000 -0.126 0.000 1.235 219 F CB 0.375 39.267 39.000 -0.180 0.000 1.027 219 F HN 0.247 nan 8.300 nan 0.000 0.528 220 R N 0.107 120.624 120.500 0.028 0.000 2.159 220 R HA -0.118 4.217 4.340 -0.009 0.000 0.237 220 R C 0.852 177.150 176.300 -0.003 0.000 1.131 220 R CA 1.021 57.129 56.100 0.013 0.000 0.982 220 R CB 0.017 30.315 30.300 -0.003 0.000 0.868 220 R HN 0.314 nan 8.270 nan 0.000 0.453 221 Q N 0.897 120.685 119.800 -0.019 0.000 2.331 221 Q HA 0.088 4.423 4.340 -0.009 0.000 0.267 221 Q C -1.085 174.913 176.000 -0.003 0.000 1.006 221 Q CA -0.368 55.420 55.803 -0.025 0.000 0.818 221 Q CB 1.826 30.535 28.738 -0.048 0.000 1.276 221 Q HN 0.083 nan 8.270 nan 0.000 0.450 222 E N 3.492 123.698 120.200 0.009 0.000 2.604 222 E HA -0.131 4.214 4.350 -0.009 0.000 0.267 222 E C -0.944 175.679 176.600 0.039 0.000 0.970 222 E CA 0.853 57.275 56.400 0.038 0.000 0.956 222 E CB 0.530 30.234 29.700 0.007 0.000 0.939 222 E HN 0.491 nan 8.360 nan 0.000 0.465 223 K N 3.304 123.771 120.400 0.111 0.000 2.575 223 K HA 0.193 4.507 4.320 -0.009 0.000 0.279 223 K C -1.235 175.445 176.600 0.133 0.000 0.969 223 K CA -0.865 55.466 56.287 0.074 0.000 0.868 223 K CB 1.210 33.671 32.500 -0.066 0.000 1.457 223 K HN 0.521 nan 8.250 nan 0.000 0.426 224 Q N 1.755 121.593 119.800 0.064 0.000 2.293 224 Q HA 0.200 4.535 4.340 -0.009 0.000 0.251 224 Q C 1.032 177.056 176.000 0.040 0.000 0.930 224 Q CA -0.234 55.600 55.803 0.052 0.000 0.893 224 Q CB 1.198 29.954 28.738 0.031 0.000 1.215 224 Q HN 0.630 nan 8.270 nan 0.000 0.425 225 L N 1.387 122.580 121.223 -0.049 0.000 2.079 225 L HA -0.280 4.054 4.340 -0.009 0.000 0.210 225 L C 2.350 178.996 176.870 -0.372 0.000 1.081 225 L CA 1.577 56.232 54.840 -0.309 0.000 0.752 225 L CB -0.521 41.244 42.059 -0.490 0.000 0.896 225 L HN 0.762 nan 8.230 nan 0.000 0.433 226 S N -0.491 115.155 115.700 -0.091 0.000 2.407 226 S HA -0.267 4.198 4.470 -0.009 0.000 0.235 226 S C 1.545 176.164 174.600 0.032 0.000 1.036 226 S CA 1.803 60.040 58.200 0.062 0.000 1.013 226 S CB -0.931 62.327 63.200 0.097 0.000 0.820 226 S HN 0.533 nan 8.310 nan 0.000 0.476 227 N N 2.291 120.977 118.700 -0.023 0.000 2.018 227 N HA -0.135 4.600 4.740 -0.009 0.000 0.196 227 N C 2.163 177.660 175.510 -0.022 0.000 1.043 227 N CA 1.322 54.354 53.050 -0.030 0.000 0.856 227 N CB -0.502 37.932 38.487 -0.088 0.000 1.042 227 N HN 0.577 nan 8.380 nan 0.000 0.423 228 A N 1.262 124.045 122.820 -0.061 0.000 1.883 228 A HA -0.133 4.182 4.320 -0.009 0.000 0.217 228 A C 1.937 179.586 177.584 0.109 0.000 1.186 228 A CA 1.269 53.297 52.037 -0.014 0.000 0.624 228 A CB -1.138 17.870 19.000 0.013 0.000 0.822 228 A HN 0.328 nan 8.150 nan 0.000 0.444 229 F N 0.006 119.987 119.950 0.051 0.000 2.269 229 F HA -0.148 4.374 4.527 -0.009 0.000 0.301 229 F C 1.600 177.460 175.800 0.100 0.000 1.082 229 F CA 0.629 58.671 58.000 0.071 0.000 1.360 229 F CB -0.042 39.004 39.000 0.076 0.000 1.041 229 F HN 0.270 nan 8.300 nan 0.000 0.512 230 N N -0.069 118.776 118.700 0.243 0.000 2.235 230 N HA -0.002 4.733 4.740 -0.009 0.000 0.209 230 N C 0.335 175.911 175.510 0.110 0.000 1.122 230 N CA 0.102 53.249 53.050 0.162 0.000 0.845 230 N CB 0.433 38.991 38.487 0.118 0.000 1.004 230 N HN -0.017 nan 8.380 nan 0.000 0.499 231 S N 1.489 117.255 115.700 0.110 0.000 2.585 231 S HA 0.081 4.545 4.470 -0.009 0.000 0.273 231 S C 1.000 175.646 174.600 0.077 0.000 1.339 231 S CA -0.409 57.832 58.200 0.068 0.000 1.028 231 S CB 0.514 63.741 63.200 0.046 0.000 0.906 231 S HN 0.417 nan 8.310 nan 0.000 0.528 232 N N 3.358 122.089 118.700 0.051 0.000 2.235 232 N HA 0.160 4.894 4.740 -0.009 0.000 0.209 232 N C -0.043 175.498 175.510 0.052 0.000 1.122 232 N CA -0.145 52.937 53.050 0.054 0.000 0.845 232 N CB -0.319 38.192 38.487 0.040 0.000 1.004 232 N HN 0.523 nan 8.380 nan 0.000 0.499 233 M N 1.195 120.824 119.600 0.048 0.000 2.261 233 M HA -0.057 4.417 4.480 -0.009 0.000 0.350 233 M C 1.480 177.827 176.300 0.078 0.000 1.343 233 M CA 0.123 55.452 55.300 0.048 0.000 1.003 233 M CB 0.662 33.278 32.600 0.025 0.000 1.848 233 M HN 0.354 nan 8.290 nan 0.000 0.456 234 E N 1.930 122.178 120.200 0.080 0.000 2.160 234 E HA -0.263 4.081 4.350 -0.009 0.000 0.195 234 E C 1.308 177.986 176.600 0.130 0.000 0.991 234 E CA 1.443 57.899 56.400 0.093 0.000 0.810 234 E CB -0.093 29.654 29.700 0.078 0.000 0.742 234 E HN 0.635 nan 8.360 nan 0.000 0.466 235 Q N 0.397 120.294 119.800 0.161 0.000 2.124 235 Q HA -0.073 4.261 4.340 -0.009 0.000 0.202 235 Q C 2.439 178.597 176.000 0.262 0.000 0.977 235 Q CA 1.499 57.447 55.803 0.242 0.000 0.850 235 Q CB -0.150 28.779 28.738 0.318 0.000 0.901 235 Q HN 0.369 nan 8.270 nan 0.000 0.429 236 V N 0.771 120.799 119.914 0.189 0.000 2.379 236 V HA -0.223 3.892 4.120 -0.009 0.000 0.245 236 V C 2.299 178.517 176.094 0.207 0.000 1.044 236 V CA 1.490 63.918 62.300 0.214 0.000 1.036 236 V CB -0.421 31.507 31.823 0.175 0.000 0.664 236 V HN 0.351 nan 8.190 nan 0.000 0.453 237 Q N -0.719 119.177 119.800 0.160 0.000 2.124 237 Q HA -0.214 4.121 4.340 -0.009 0.000 0.202 237 Q C 2.245 178.325 176.000 0.132 0.000 0.977 237 Q CA 1.638 57.520 55.803 0.132 0.000 0.850 237 Q CB -0.248 28.549 28.738 0.099 0.000 0.901 237 Q HN 0.547 nan 8.270 nan 0.000 0.429 238 L N 0.251 121.562 121.223 0.147 0.000 1.989 238 L HA -0.153 4.181 4.340 -0.009 0.000 0.211 238 L C 2.029 178.982 176.870 0.139 0.000 1.071 238 L CA 1.773 56.692 54.840 0.133 0.000 0.749 238 L CB -0.376 41.767 42.059 0.140 0.000 0.890 238 L HN 0.194 nan 8.230 nan 0.000 0.431 239 V N -4.369 115.660 119.914 0.192 0.000 3.650 239 V HA 0.200 4.314 4.120 -0.009 0.000 0.271 239 V C 0.904 177.128 176.094 0.215 0.000 1.281 239 V CA 0.239 62.654 62.300 0.192 0.000 1.120 239 V CB -0.905 31.044 31.823 0.210 0.000 0.856 239 V HN 0.568 nan 8.190 nan 0.000 0.443 240 K N 0.714 121.244 120.400 0.217 0.000 3.161 240 K HA -0.089 4.225 4.320 -0.009 0.000 0.270 240 K C 0.540 177.340 176.600 0.332 0.000 1.115 240 K CA 0.391 56.824 56.287 0.244 0.000 0.789 240 K CB -1.979 30.648 32.500 0.211 0.000 1.256 240 K HN 1.233 nan 8.250 nan 0.000 0.492 241 G N -0.348 108.635 108.800 0.305 0.000 2.384 241 G HA2 0.228 4.183 3.960 -0.009 0.000 0.150 241 G HA3 0.228 4.183 3.960 -0.009 0.000 0.150 241 G C -1.474 173.636 174.900 0.350 0.000 1.269 241 G CA -0.599 44.666 45.100 0.275 0.000 1.094 241 G HN 0.100 nan 8.290 nan 0.000 0.467 242 I N 1.040 121.805 120.570 0.325 0.000 2.545 242 I HA 0.623 4.787 4.170 -0.009 0.000 0.292 242 I C -0.685 175.693 176.117 0.435 0.000 1.040 242 I CA -0.817 60.740 61.300 0.429 0.000 1.068 242 I CB 2.296 40.497 38.000 0.335 0.000 1.251 242 I HN 0.376 nan 8.210 nan 0.000 0.424 243 N N 4.097 123.140 118.700 0.571 0.000 2.805 243 N HA 0.283 5.017 4.740 -0.009 0.000 0.216 243 N C -1.469 173.981 175.510 -0.099 0.000 1.447 243 N CA -0.477 52.745 53.050 0.287 0.000 0.785 243 N CB 0.195 38.796 38.487 0.191 0.000 1.458 243 N HN 0.655 nan 8.380 nan 0.000 0.547 244 H N -1.120 118.067 119.070 0.194 0.000 3.016 244 H HA 0.560 5.111 4.556 -0.008 0.000 0.362 244 H C -2.637 172.722 175.328 0.051 0.000 1.233 244 H CA -1.254 54.823 56.048 0.048 0.000 1.124 244 H CB 2.030 31.791 29.762 -0.003 0.000 1.850 244 H HN 0.103 nan 8.280 nan 0.000 0.549 245 P HA 0.222 nan 4.420 nan 0.000 0.292 245 P C -1.071 176.200 177.300 -0.047 0.000 1.287 245 P CA -0.240 62.899 63.100 0.065 0.000 0.800 245 P CB 0.492 32.192 31.700 0.001 0.000 0.945 246 F N 2.001 122.056 119.950 0.174 0.000 2.458 246 F HA 0.376 4.898 4.527 -0.008 0.000 0.336 246 F C 0.517 176.394 175.800 0.128 0.000 1.114 246 F CA -0.751 57.362 58.000 0.188 0.000 0.987 246 F CB 1.199 40.296 39.000 0.161 0.000 1.130 246 F HN -0.015 nan 8.300 nan 0.000 0.458 247 L N 5.237 126.612 121.223 0.252 0.000 2.283 247 L HA 0.310 4.645 4.340 -0.009 0.000 0.287 247 L C -0.231 176.734 176.870 0.159 0.000 1.073 247 L CA -0.502 54.437 54.840 0.165 0.000 0.822 247 L CB 0.242 42.368 42.059 0.111 0.000 1.186 247 L HN 0.459 nan 8.230 nan 0.000 0.436 248 L N 3.250 124.549 121.223 0.127 0.000 2.514 248 L HA -0.021 4.313 4.340 -0.009 0.000 0.280 248 L C 1.108 178.021 176.870 0.072 0.000 1.223 248 L CA -0.167 54.728 54.840 0.092 0.000 0.864 248 L CB 0.459 42.556 42.059 0.063 0.000 1.118 248 L HN 0.608 nan 8.230 nan 0.000 0.494 249 D N 0.899 121.335 120.400 0.059 0.000 2.123 249 D HA -0.042 4.592 4.640 -0.009 0.000 0.200 249 D C 0.434 176.754 176.300 0.034 0.000 0.976 249 D CA 1.384 55.412 54.000 0.046 0.000 0.831 249 D CB 0.269 41.093 40.800 0.040 0.000 0.974 249 D HN 0.553 nan 8.370 nan 0.000 0.469 250 Q N 0.049 119.866 119.800 0.029 0.000 2.337 250 Q HA 0.488 4.823 4.340 -0.009 0.000 0.270 250 Q C -0.725 175.290 176.000 0.026 0.000 1.043 250 Q CA -0.445 55.372 55.803 0.024 0.000 0.794 250 Q CB 2.956 31.705 28.738 0.020 0.000 1.281 250 Q HN -0.004 nan 8.270 nan 0.000 0.446 251 L N 1.225 122.464 121.223 0.026 0.000 2.360 251 L HA 0.901 5.236 4.340 -0.009 0.000 0.271 251 L C 0.390 177.277 176.870 0.028 0.000 1.057 251 L CA -0.590 54.266 54.840 0.027 0.000 0.803 251 L CB 1.384 43.457 42.059 0.024 0.000 1.207 251 L HN 0.871 nan 8.230 nan 0.000 0.445 252 G N 1.085 109.905 108.800 0.033 0.000 2.435 252 G HA2 -0.004 3.951 3.960 -0.009 0.000 0.603 252 G HA3 -0.004 3.951 3.960 -0.009 0.000 0.603 252 G C -0.448 174.490 174.900 0.065 0.000 1.496 252 G CA -0.819 44.304 45.100 0.038 0.000 0.896 252 G HN 0.432 nan 8.290 nan 0.000 0.657 253 L N 1.053 122.311 121.223 0.059 0.000 2.201 253 L HA 0.084 4.418 4.340 -0.009 0.000 0.212 253 L C 2.577 179.531 176.870 0.140 0.000 1.105 253 L CA 2.895 57.786 54.840 0.085 0.000 0.775 253 L CB -0.327 41.748 42.059 0.026 0.000 0.913 253 L HN 0.776 nan 8.230 nan 0.000 0.440 254 D N -1.287 119.173 120.400 0.099 0.000 2.183 254 D HA -0.158 4.477 4.640 -0.009 0.000 0.203 254 D C 1.154 177.615 176.300 0.268 0.000 0.969 254 D CA 0.583 54.642 54.000 0.098 0.000 0.842 254 D CB -0.430 40.394 40.800 0.040 0.000 0.957 254 D HN 0.138 nan 8.370 nan 0.000 0.484 255 K N 1.429 121.970 120.400 0.235 0.000 2.322 255 K HA 0.004 4.318 4.320 -0.009 0.000 0.283 255 K C -0.173 176.477 176.600 0.083 0.000 1.042 255 K CA -0.233 56.156 56.287 0.171 0.000 0.958 255 K CB 0.731 33.270 32.500 0.065 0.000 0.984 255 K HN 0.179 nan 8.250 nan 0.000 0.473 256 E N 4.541 124.681 120.200 -0.100 0.000 2.217 256 E HA -0.037 4.308 4.350 -0.009 0.000 0.279 256 E C 0.249 176.600 176.600 -0.416 0.000 1.068 256 E CA -0.166 55.799 56.400 -0.726 0.000 0.882 256 E CB 0.785 30.156 29.700 -0.548 0.000 1.039 256 E HN 0.483 nan 8.360 nan 0.000 0.418 257 Q N 2.500 122.030 119.800 -0.450 0.000 2.302 257 Q HA 0.164 4.499 4.340 -0.009 0.000 0.202 257 Q C 0.076 175.940 176.000 -0.227 0.000 0.936 257 Q CA 0.785 56.443 55.803 -0.242 0.000 0.886 257 Q CB 0.850 29.488 28.738 -0.166 0.000 0.986 257 Q HN 0.567 nan 8.270 nan 0.000 0.487 258 A N 0.399 123.018 122.820 -0.335 0.000 2.612 258 A HA 0.720 5.035 4.320 -0.009 0.000 0.293 258 A C -1.330 176.033 177.584 -0.369 0.000 1.075 258 A CA -0.682 51.172 52.037 -0.305 0.000 0.680 258 A CB 1.886 20.704 19.000 -0.303 0.000 1.279 258 A HN 0.065 nan 8.150 nan 0.000 0.411 259 R N 0.836 121.160 120.500 -0.293 0.000 2.522 259 R HA 0.566 4.900 4.340 -0.009 0.000 0.283 259 R C -2.434 173.748 176.300 -0.197 0.000 1.074 259 R CA -0.639 55.309 56.100 -0.253 0.000 0.925 259 R CB 1.533 31.729 30.300 -0.173 0.000 1.205 259 R HN 0.745 nan 8.270 nan 0.000 0.436 260 L N 3.186 124.283 121.223 -0.210 0.000 2.305 260 L HA 0.557 4.892 4.340 -0.009 0.000 0.284 260 L C -1.207 175.622 176.870 -0.068 0.000 1.013 260 L CA 0.195 54.981 54.840 -0.090 0.000 0.819 260 L CB 2.111 44.120 42.059 -0.084 0.000 1.227 260 L HN 0.624 nan 8.230 nan 0.000 0.417 261 T N 5.611 120.148 114.554 -0.028 0.000 2.876 261 T HA 0.673 5.018 4.350 -0.009 0.000 0.289 261 T C -1.479 173.154 174.700 -0.111 0.000 1.014 261 T CA -0.343 61.720 62.100 -0.062 0.000 0.986 261 T CB 1.634 70.470 68.868 -0.054 0.000 1.021 261 T HN 0.468 nan 8.240 nan 0.000 0.458 262 L N 3.892 125.009 121.223 -0.177 0.000 2.568 262 L HA 0.435 4.769 4.340 -0.009 0.000 0.262 262 L C -0.441 176.333 176.870 -0.159 0.000 0.980 262 L CA 0.190 54.873 54.840 -0.262 0.000 0.882 262 L CB 0.190 41.919 42.059 -0.549 0.000 1.198 262 L HN 0.705 nan 8.230 nan 0.000 0.425 263 D N 1.886 122.223 120.400 -0.106 0.000 3.935 263 D HA -0.301 4.334 4.640 -0.009 0.000 0.149 263 D C 0.345 176.610 176.300 -0.059 0.000 0.932 263 D CA 1.750 55.706 54.000 -0.073 0.000 1.083 263 D CB -0.302 40.457 40.800 -0.070 0.000 0.549 263 D HN 0.691 nan 8.370 nan 0.000 0.577 264 D N 0.056 120.425 120.400 -0.053 0.000 2.347 264 D HA 0.087 4.722 4.640 -0.009 0.000 0.215 264 D C 0.020 176.299 176.300 -0.035 0.000 0.976 264 D CA 1.108 55.085 54.000 -0.038 0.000 0.884 264 D CB 0.223 41.004 40.800 -0.032 0.000 0.915 264 D HN 0.074 nan 8.370 nan 0.000 0.526 265 T N -0.156 114.364 114.554 -0.057 0.000 2.758 265 T HA 0.478 4.823 4.350 -0.009 0.000 0.285 265 T C -0.288 174.373 174.700 -0.065 0.000 0.981 265 T CA -0.722 61.341 62.100 -0.062 0.000 0.965 265 T CB 1.480 70.294 68.868 -0.091 0.000 0.927 265 T HN -0.058 nan 8.240 nan 0.000 0.448 266 S N 3.659 119.345 115.700 -0.022 0.000 2.548 266 S HA 0.770 5.235 4.470 -0.009 0.000 0.286 266 S C -1.107 173.506 174.600 0.022 0.000 1.098 266 S CA -0.940 57.255 58.200 -0.009 0.000 0.930 266 S CB 1.076 64.280 63.200 0.007 0.000 1.070 266 S HN 0.483 nan 8.310 nan 0.000 0.480 267 I N 2.988 123.517 120.570 -0.068 0.000 2.436 267 I HA 0.407 4.572 4.170 -0.009 0.000 0.289 267 I C -0.182 175.876 176.117 -0.098 0.000 1.010 267 I CA -0.435 60.802 61.300 -0.105 0.000 1.098 267 I CB 1.569 39.333 38.000 -0.393 0.000 1.266 267 I HN 0.676 nan 8.210 nan 0.000 0.434 268 S N 5.013 120.752 115.700 0.065 0.000 2.509 268 S HA 0.706 5.171 4.470 -0.009 0.000 0.297 268 S C -0.165 174.358 174.600 -0.129 0.000 1.118 268 S CA -0.630 57.539 58.200 -0.052 0.000 1.074 268 S CB 2.511 65.790 63.200 0.131 0.000 1.038 268 S HN 0.331 nan 8.310 nan 0.000 0.498 269 V N 3.258 122.915 119.914 -0.429 0.000 2.495 269 V HA 0.590 4.705 4.120 -0.009 0.000 0.298 269 V C -1.210 174.510 176.094 -0.623 0.000 1.031 269 V CA -0.591 61.459 62.300 -0.417 0.000 0.871 269 V CB 0.792 32.355 31.823 -0.434 0.000 0.988 269 V HN 0.778 nan 8.190 nan 0.000 0.432 270 F N 1.986 121.810 119.950 -0.210 0.000 2.551 270 F HA 0.807 5.328 4.527 -0.009 0.000 0.316 270 F C 0.278 175.978 175.800 -0.166 0.000 1.089 270 F CA -0.430 57.484 58.000 -0.143 0.000 0.915 270 F CB 2.472 41.413 39.000 -0.100 0.000 1.186 270 F HN 0.503 nan 8.300 nan 0.000 0.456 271 T N -0.004 114.588 114.554 0.063 0.000 2.802 271 T HA 0.282 4.627 4.350 -0.009 0.000 0.311 271 T C -0.891 173.830 174.700 0.035 0.000 1.405 271 T CA -0.654 61.457 62.100 0.018 0.000 1.016 271 T CB 1.299 70.154 68.868 -0.022 0.000 1.352 271 T HN 0.665 nan 8.240 nan 0.000 0.498 272 D N 0.873 121.289 120.400 0.026 0.000 2.363 272 D HA 0.168 4.802 4.640 -0.009 0.000 0.214 272 D C 0.368 176.674 176.300 0.010 0.000 1.093 272 D CA -0.114 53.898 54.000 0.020 0.000 0.837 272 D CB 0.290 41.098 40.800 0.013 0.000 0.948 272 D HN 0.266 nan 8.370 nan 0.000 0.507 273 Q N 0.894 120.701 119.800 0.012 0.000 2.260 273 Q HA 0.250 4.584 4.340 -0.009 0.000 0.238 273 Q C -1.674 174.342 176.000 0.027 0.000 0.948 273 Q CA -1.617 54.194 55.803 0.014 0.000 0.895 273 Q CB 1.316 30.061 28.738 0.011 0.000 1.218 273 Q HN 0.056 nan 8.270 nan 0.000 0.470 274 P HA 0.003 nan 4.420 nan 0.000 0.245 274 P C -0.036 177.301 177.300 0.061 0.000 1.203 274 P CA 0.554 63.679 63.100 0.042 0.000 0.792 274 P CB 0.657 32.380 31.700 0.038 0.000 0.997 275 S N -0.731 115.009 115.700 0.067 0.000 2.638 275 S HA 0.672 5.136 4.470 -0.009 0.000 0.274 275 S C -1.261 173.409 174.600 0.117 0.000 1.157 275 S CA -0.847 57.414 58.200 0.101 0.000 0.826 275 S CB 1.335 64.590 63.200 0.093 0.000 1.139 275 S HN -0.124 nan 8.310 nan 0.000 0.474 276 I N 1.844 122.521 120.570 0.179 0.000 2.478 276 I HA 0.394 4.559 4.170 -0.009 0.000 0.287 276 I C -1.027 175.242 176.117 0.253 0.000 1.042 276 I CA -1.054 60.366 61.300 0.200 0.000 1.067 276 I CB 2.137 40.271 38.000 0.224 0.000 1.233 276 I HN 0.448 nan 8.210 nan 0.000 0.431 277 V N 7.172 127.191 119.914 0.174 0.000 2.432 277 V HA 0.376 4.491 4.120 -0.009 0.000 0.275 277 V C 0.207 176.387 176.094 0.144 0.000 1.043 277 V CA -0.170 62.234 62.300 0.173 0.000 0.925 277 V CB 1.535 33.406 31.823 0.079 0.000 0.985 277 V HN 0.455 nan 8.190 nan 0.000 0.466 278 I N 5.939 126.652 120.570 0.237 0.000 2.362 278 I HA 0.413 4.577 4.170 -0.009 0.000 0.289 278 I C -0.948 175.271 176.117 0.171 0.000 0.994 278 I CA -0.359 60.979 61.300 0.064 0.000 1.158 278 I CB 1.423 39.406 38.000 -0.028 0.000 1.315 278 I HN 0.529 nan 8.210 nan 0.000 0.451 279 F N 5.721 125.594 119.950 -0.129 0.000 2.477 279 F HA 0.359 4.882 4.527 -0.008 0.000 0.335 279 F C 0.651 176.415 175.800 -0.060 0.000 1.130 279 F CA -0.893 57.073 58.000 -0.058 0.000 0.948 279 F CB 1.711 40.680 39.000 -0.052 0.000 1.154 279 F HN 0.421 nan 8.300 nan 0.000 0.439 280 T N 3.320 117.572 114.554 -0.502 0.000 3.268 280 T HA 0.482 4.826 4.350 -0.009 0.000 0.244 280 T C 0.738 174.993 174.700 -0.742 0.000 0.915 280 T CA -0.001 61.809 62.100 -0.482 0.000 0.935 280 T CB -0.606 68.155 68.868 -0.177 0.000 1.110 280 T HN 1.605 nan 8.240 nan 0.000 0.573 281 A N 1.705 123.743 122.820 -1.303 0.000 2.511 281 A HA -0.183 4.132 4.320 -0.009 0.000 0.297 281 A C 0.709 177.658 177.584 -1.058 0.000 1.476 281 A CA 0.292 51.601 52.037 -1.213 0.000 0.757 281 A CB -2.287 16.462 19.000 -0.419 0.000 1.072 281 A HN 0.709 nan 8.150 nan 0.000 0.413 282 N N 0.262 118.330 118.700 -1.054 0.000 3.115 282 N HA 0.222 4.957 4.740 -0.009 0.000 0.305 282 N C 0.213 175.625 175.510 -0.164 0.000 1.305 282 N CA 0.244 52.986 53.050 -0.513 0.000 1.154 282 N CB -0.608 37.824 38.487 -0.091 0.000 1.454 282 N HN 0.678 nan 8.380 nan 0.000 0.551 283 F N -0.037 120.001 119.950 0.146 0.000 2.804 283 F HA 0.145 4.667 4.527 -0.009 0.000 0.303 283 F C 2.043 177.951 175.800 0.180 0.000 1.154 283 F CA -0.219 57.896 58.000 0.192 0.000 1.401 283 F CB -0.153 38.925 39.000 0.130 0.000 1.106 283 F HN 0.263 nan 8.300 nan 0.000 0.568 284 G N 1.031 110.073 108.800 0.404 0.000 2.611 284 G HA2 -0.382 3.573 3.960 -0.009 0.000 0.301 284 G HA3 -0.382 3.573 3.960 -0.009 0.000 0.301 284 G C 0.548 175.489 174.900 0.068 0.000 1.233 284 G CA 0.660 45.781 45.100 0.036 0.000 0.993 284 G HN 0.281 nan 8.290 nan 0.000 0.553 285 D N 0.864 121.285 120.400 0.036 0.000 2.328 285 D HA 0.205 4.840 4.640 -0.009 0.000 0.226 285 D C 2.414 178.746 176.300 0.053 0.000 1.066 285 D CA 0.121 54.139 54.000 0.031 0.000 0.861 285 D CB 0.076 40.879 40.800 0.005 0.000 0.912 285 D HN 0.352 nan 8.370 nan 0.000 0.521 286 L N 0.744 122.022 121.223 0.093 0.000 2.011 286 L HA -0.267 4.068 4.340 -0.009 0.000 0.225 286 L C 1.425 178.314 176.870 0.031 0.000 1.084 286 L CA 2.120 56.998 54.840 0.063 0.000 0.791 286 L CB -0.543 41.561 42.059 0.074 0.000 0.898 286 L HN 0.351 nan 8.230 nan 0.000 0.440 287 G N -0.515 108.316 108.800 0.052 0.000 2.160 287 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.244 287 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.244 287 G C 0.271 175.187 174.900 0.027 0.000 1.022 287 G CA 0.444 45.569 45.100 0.041 0.000 0.741 287 G HN 0.396 nan 8.290 nan 0.000 0.508 288 T N 0.522 115.087 114.554 0.019 0.000 2.933 288 T HA 0.277 4.621 4.350 -0.009 0.000 0.306 288 T C 1.002 175.737 174.700 0.059 0.000 1.045 288 T CA 0.301 62.396 62.100 -0.008 0.000 1.143 288 T CB 0.777 69.636 68.868 -0.015 0.000 1.003 288 T HN 0.337 nan 8.240 nan 0.000 0.540 289 L N 3.892 125.078 121.223 -0.061 0.000 2.260 289 L HA 0.352 4.687 4.340 -0.009 0.000 0.289 289 L C -0.862 175.950 176.870 -0.098 0.000 1.057 289 L CA -0.557 54.268 54.840 -0.024 0.000 0.811 289 L CB 0.361 42.374 42.059 -0.076 0.000 1.184 289 L HN 0.677 nan 8.230 nan 0.000 0.429 290 Y N 2.969 123.253 120.300 -0.027 0.000 2.388 290 Y HA 0.316 4.860 4.550 -0.009 0.000 0.328 290 Y C 0.147 175.934 175.900 -0.187 0.000 0.963 290 Y CA -0.814 57.163 58.100 -0.205 0.000 1.240 290 Y CB 0.558 38.808 38.460 -0.350 0.000 1.118 290 Y HN 0.509 nan 8.280 nan 0.000 0.484 291 H N 2.406 121.574 119.070 0.163 0.000 2.826 291 H HA -0.208 4.343 4.556 -0.009 0.000 0.306 291 H C 0.656 176.043 175.328 0.098 0.000 1.235 291 H CA 0.792 56.913 56.048 0.122 0.000 1.150 291 H CB -1.687 28.163 29.762 0.147 0.000 1.409 291 H HN 0.987 nan 8.280 nan 0.000 0.420 292 E N -1.937 118.344 120.200 0.134 0.000 3.916 292 E HA -0.225 4.120 4.350 -0.009 0.000 0.331 292 E C -0.136 176.518 176.600 0.090 0.000 0.729 292 E CA 1.449 57.900 56.400 0.085 0.000 1.222 292 E CB -0.365 29.382 29.700 0.078 0.000 1.633 292 E HN 0.568 nan 8.360 nan 0.000 0.437 293 K N 1.322 121.799 120.400 0.128 0.000 2.211 293 K HA 0.301 4.616 4.320 -0.009 0.000 0.275 293 K C -0.129 176.541 176.600 0.117 0.000 1.024 293 K CA -0.557 55.801 56.287 0.117 0.000 0.887 293 K CB 1.367 33.946 32.500 0.133 0.000 1.084 293 K HN -0.078 nan 8.250 nan 0.000 0.463 294 K N 3.082 123.532 120.400 0.083 0.000 2.383 294 K HA -0.039 4.276 4.320 -0.009 0.000 0.286 294 K C -0.175 176.478 176.600 0.089 0.000 1.051 294 K CA -0.056 56.277 56.287 0.077 0.000 0.974 294 K CB 0.621 33.149 32.500 0.048 0.000 0.968 294 K HN 0.465 nan 8.250 nan 0.000 0.475 295 Q N 3.418 123.291 119.800 0.121 0.000 2.332 295 Q HA 0.129 4.464 4.340 -0.009 0.000 0.263 295 Q C -0.477 175.568 176.000 0.076 0.000 0.979 295 Q CA -0.643 55.216 55.803 0.093 0.000 0.885 295 Q CB 0.905 29.721 28.738 0.130 0.000 1.218 295 Q HN 0.515 nan 8.270 nan 0.000 0.405 296 V N 1.451 121.394 119.914 0.048 0.000 2.713 296 V HA 0.325 4.440 4.120 -0.009 0.000 0.307 296 V C -0.235 175.887 176.094 0.048 0.000 1.052 296 V CA -0.915 61.416 62.300 0.051 0.000 0.967 296 V CB 1.284 33.127 31.823 0.032 0.000 1.019 296 V HN 0.933 nan 8.190 nan 0.000 0.459 297 H N 2.734 121.747 119.070 -0.094 0.000 3.094 297 H HA 0.141 4.692 4.556 -0.009 0.000 0.320 297 H C 0.775 175.928 175.328 -0.291 0.000 1.000 297 H CA 1.859 57.765 56.048 -0.237 0.000 1.413 297 H CB -0.522 29.018 29.762 -0.370 0.000 1.405 297 H HN 1.036 nan 8.280 nan 0.000 0.586 298 H N 0.489 119.167 119.070 -0.653 0.000 3.237 298 H HA -0.158 4.393 4.556 -0.009 0.000 0.231 298 H C 1.317 176.489 175.328 -0.261 0.000 1.148 298 H CA 0.177 55.892 56.048 -0.554 0.000 1.155 298 H CB -1.314 28.034 29.762 -0.690 0.000 1.210 298 H HN 0.820 nan 8.280 nan 0.000 0.317 299 G N 0.727 109.475 108.800 -0.086 0.000 3.295 299 G HA2 0.439 4.394 3.960 -0.009 0.000 0.231 299 G HA3 0.439 4.394 3.960 -0.009 0.000 0.231 299 G C 0.669 175.491 174.900 -0.131 0.000 1.277 299 G CA 0.621 45.674 45.100 -0.078 0.000 1.013 299 G HN 0.654 nan 8.290 nan 0.000 0.509 300 G N -0.900 107.828 108.800 -0.120 0.000 2.368 300 G HA2 0.459 4.414 3.960 -0.009 0.000 0.293 300 G HA3 0.459 4.414 3.960 -0.009 0.000 0.293 300 G C -1.930 172.967 174.900 -0.004 0.000 1.467 300 G CA -0.685 44.384 45.100 -0.052 0.000 0.804 300 G HN 0.536 nan 8.290 nan 0.000 0.535 301 I N 0.500 121.127 120.570 0.095 0.000 2.775 301 I HA 0.689 4.854 4.170 -0.009 0.000 0.295 301 I C -0.038 175.994 176.117 -0.143 0.000 1.287 301 I CA -0.554 60.695 61.300 -0.086 0.000 1.029 301 I CB 2.425 40.295 38.000 -0.217 0.000 1.282 301 I HN 0.941 nan 8.210 nan 0.000 0.426 302 T N 2.479 116.808 114.554 -0.375 0.000 2.952 302 T HA 0.641 4.985 4.350 -0.009 0.000 0.286 302 T C -0.764 173.515 174.700 -0.701 0.000 1.024 302 T CA -0.418 61.412 62.100 -0.450 0.000 1.029 302 T CB 1.470 70.011 68.868 -0.545 0.000 1.094 302 T HN 0.328 nan 8.240 nan 0.000 0.515 303 F N 0.398 120.395 119.950 0.077 0.000 2.769 303 F HA 0.337 4.859 4.527 -0.009 0.000 0.358 303 F C 0.056 175.936 175.800 0.133 0.000 1.285 303 F CA -0.874 57.220 58.000 0.156 0.000 1.199 303 F CB 0.928 40.120 39.000 0.320 0.000 1.558 303 F HN 0.596 nan 8.300 nan 0.000 0.583 304 E N 1.644 121.904 120.200 0.101 0.000 1.932 304 E HA 0.241 4.585 4.350 -0.009 0.000 0.275 304 E C -0.639 176.020 176.600 0.098 0.000 1.159 304 E CA -0.368 56.066 56.400 0.056 0.000 0.905 304 E CB 0.417 30.079 29.700 -0.063 0.000 1.059 304 E HN 0.358 nan 8.360 nan 0.000 0.400 305 C N 4.311 123.680 119.300 0.116 0.000 2.499 305 C HA 0.303 4.758 4.460 -0.009 0.000 0.386 305 C C 0.373 175.370 174.990 0.012 0.000 1.293 305 C CA -0.322 58.739 59.018 0.073 0.000 1.884 305 C CB -1.300 26.471 27.740 0.052 0.000 2.509 305 C HN 0.847 nan 8.230 nan 0.000 0.566 306 Q N 1.277 121.084 119.800 0.013 0.000 2.944 306 Q HA 0.471 4.806 4.340 -0.009 0.000 0.328 306 Q C -1.859 174.148 176.000 0.012 0.000 0.810 306 Q CA -0.877 54.917 55.803 -0.016 0.000 0.847 306 Q CB 0.646 29.359 28.738 -0.042 0.000 1.408 306 Q HN 0.254 nan 8.270 nan 0.000 0.484 307 V N 1.885 121.806 119.914 0.012 0.000 2.583 307 V HA 0.234 4.349 4.120 -0.009 0.000 0.287 307 V C 0.385 176.488 176.094 0.015 0.000 1.051 307 V CA 0.130 62.444 62.300 0.023 0.000 1.010 307 V CB 1.329 33.172 31.823 0.033 0.000 0.988 307 V HN 0.717 nan 8.190 nan 0.000 0.478 308 S N 7.116 122.828 115.700 0.020 0.000 2.558 308 S HA 0.110 4.575 4.470 -0.009 0.000 0.293 308 S C -2.007 172.588 174.600 -0.008 0.000 1.292 308 S CA -0.759 57.447 58.200 0.009 0.000 1.063 308 S CB 0.420 63.623 63.200 0.006 0.000 0.831 308 S HN 0.625 nan 8.310 nan 0.000 0.499 309 P HA 0.290 nan 4.420 nan 0.000 0.272 309 P C 0.804 178.079 177.300 -0.042 0.000 1.240 309 P CA 0.590 63.669 63.100 -0.034 0.000 0.791 309 P CB 0.139 31.806 31.700 -0.054 0.000 0.978 310 G N 0.426 109.202 108.800 -0.040 0.000 2.141 310 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.231 310 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.231 310 G C 1.011 175.895 174.900 -0.027 0.000 0.984 310 G CA 0.485 45.560 45.100 -0.042 0.000 0.660 310 G HN 0.628 nan 8.290 nan 0.000 0.525 311 S N -0.313 115.378 115.700 -0.015 0.000 2.474 311 S HA 0.027 4.492 4.470 -0.009 0.000 0.235 311 S C 1.662 176.261 174.600 -0.002 0.000 0.997 311 S CA 1.641 59.839 58.200 -0.004 0.000 0.949 311 S CB -0.022 63.182 63.200 0.007 0.000 0.766 311 S HN 0.481 nan 8.310 nan 0.000 0.517 312 E N 1.088 121.285 120.200 -0.005 0.000 2.204 312 E HA -0.031 4.314 4.350 -0.009 0.000 0.194 312 E C 1.921 178.518 176.600 -0.006 0.000 0.989 312 E CA 1.068 57.467 56.400 -0.002 0.000 0.824 312 E CB -0.141 29.556 29.700 -0.005 0.000 0.756 312 E HN 0.555 nan 8.360 nan 0.000 0.477 313 Q N -0.938 118.854 119.800 -0.014 0.000 2.353 313 Q HA 0.331 4.666 4.340 -0.009 0.000 0.240 313 Q C -0.151 175.839 176.000 -0.016 0.000 0.868 313 Q CA 0.336 56.129 55.803 -0.016 0.000 0.944 313 Q CB 1.198 29.922 28.738 -0.025 0.000 1.104 313 Q HN 0.157 nan 8.270 nan 0.000 0.531 314 I N 1.227 121.788 120.570 -0.016 0.000 2.623 314 I HA 0.242 4.406 4.170 -0.009 0.000 0.275 314 I C -2.043 174.070 176.117 -0.006 0.000 1.108 314 I CA -1.752 59.539 61.300 -0.014 0.000 1.120 314 I CB 1.858 39.843 38.000 -0.024 0.000 1.249 314 I HN -0.135 nan 8.210 nan 0.000 0.500 315 P HA -0.153 nan 4.420 nan 0.000 0.222 315 P C 0.999 178.304 177.300 0.009 0.000 1.147 315 P CA 1.294 64.398 63.100 0.006 0.000 0.790 315 P CB 0.180 31.885 31.700 0.008 0.000 0.780 316 E N 0.161 120.365 120.200 0.006 0.000 2.204 316 E HA -0.117 4.228 4.350 -0.009 0.000 0.195 316 E C 1.901 178.507 176.600 0.011 0.000 0.990 316 E CA 0.651 57.056 56.400 0.009 0.000 0.821 316 E CB -0.889 28.816 29.700 0.008 0.000 0.750 316 E HN 0.291 nan 8.360 nan 0.000 0.477 317 L N 0.386 121.613 121.223 0.007 0.000 2.265 317 L HA -0.030 4.305 4.340 -0.009 0.000 0.215 317 L C 1.262 178.142 176.870 0.017 0.000 1.117 317 L CA 0.860 55.706 54.840 0.009 0.000 0.782 317 L CB -0.560 41.499 42.059 0.000 0.000 0.914 317 L HN 0.330 nan 8.230 nan 0.000 0.441 318 G N -0.430 108.381 108.800 0.018 0.000 2.315 318 G HA2 -0.002 3.953 3.960 -0.009 0.000 0.296 318 G HA3 -0.002 3.953 3.960 -0.009 0.000 0.296 318 G C -2.025 172.892 174.900 0.029 0.000 1.289 318 G CA -0.329 44.786 45.100 0.025 0.000 0.996 318 G HN 0.099 nan 8.290 nan 0.000 0.487 319 D N -1.036 119.388 120.400 0.039 0.000 2.890 319 D HA 0.510 5.144 4.640 -0.009 0.000 0.233 319 D C 1.003 177.341 176.300 0.064 0.000 1.306 319 D CA -0.259 53.768 54.000 0.045 0.000 0.929 319 D CB 1.063 41.888 40.800 0.041 0.000 1.512 319 D HN 1.038 nan 8.370 nan 0.000 0.568 320 I N 1.366 121.975 120.570 0.064 0.000 3.806 320 I HA 0.270 4.435 4.170 -0.009 0.000 0.321 320 I C 0.365 176.544 176.117 0.105 0.000 1.315 320 I CA -0.547 60.806 61.300 0.088 0.000 1.148 320 I CB -0.237 37.800 38.000 0.062 0.000 1.028 320 I HN 0.237 nan 8.210 nan 0.000 0.415 321 S N 1.801 117.553 115.700 0.088 0.000 2.585 321 S HA 0.484 4.949 4.470 -0.009 0.000 0.273 321 S C -0.580 174.083 174.600 0.105 0.000 1.339 321 S CA -0.590 57.659 58.200 0.081 0.000 1.028 321 S CB 1.889 65.120 63.200 0.053 0.000 0.906 321 S HN 0.395 nan 8.310 nan 0.000 0.528 322 L N 2.184 123.458 121.223 0.084 0.000 2.406 322 L HA 0.576 4.911 4.340 -0.009 0.000 0.270 322 L C -1.046 175.843 176.870 0.032 0.000 0.982 322 L CA -0.494 54.393 54.840 0.077 0.000 0.843 322 L CB 1.419 43.518 42.059 0.066 0.000 1.225 322 L HN 0.603 nan 8.230 nan 0.000 0.412 323 K N 3.416 123.837 120.400 0.033 0.000 2.237 323 K HA 0.573 4.888 4.320 -0.009 0.000 0.270 323 K C 0.081 176.683 176.600 0.003 0.000 1.015 323 K CA -0.117 56.180 56.287 0.017 0.000 0.949 323 K CB 0.988 33.501 32.500 0.022 0.000 0.976 323 K HN 0.723 nan 8.250 nan 0.000 0.472 324 A N 0.948 123.765 122.820 -0.004 0.000 2.565 324 A HA 0.360 4.674 4.320 -0.009 0.000 0.237 324 A C 1.396 178.976 177.584 -0.007 0.000 1.053 324 A CA 1.057 53.087 52.037 -0.012 0.000 0.755 324 A CB -0.788 18.207 19.000 -0.009 0.000 0.980 324 A HN 0.945 nan 8.150 nan 0.000 0.506 325 G N 1.074 109.865 108.800 -0.014 0.000 2.245 325 G HA2 -0.224 3.730 3.960 -0.009 0.000 0.264 325 G HA3 -0.224 3.730 3.960 -0.009 0.000 0.264 325 G C 0.186 175.086 174.900 0.000 0.000 0.985 325 G CA 0.589 45.685 45.100 -0.008 0.000 0.625 325 G HN 0.880 nan 8.290 nan 0.000 0.536 326 E N 0.524 120.728 120.200 0.006 0.000 2.331 326 E HA 0.383 4.728 4.350 -0.009 0.000 0.272 326 E C 0.110 176.728 176.600 0.029 0.000 1.036 326 E CA -0.378 56.035 56.400 0.022 0.000 0.864 326 E CB 1.111 30.832 29.700 0.036 0.000 1.035 326 E HN 0.299 nan 8.360 nan 0.000 0.408 327 K N 3.154 123.579 120.400 0.041 0.000 2.234 327 K HA 0.103 4.418 4.320 -0.009 0.000 0.277 327 K C -1.224 175.438 176.600 0.103 0.000 1.038 327 K CA -0.389 55.933 56.287 0.059 0.000 0.888 327 K CB 0.474 33.002 32.500 0.048 0.000 1.091 327 K HN 0.412 nan 8.250 nan 0.000 0.467 328 Y N 3.557 123.851 120.300 -0.010 0.000 2.304 328 Y HA 0.199 4.744 4.550 -0.008 0.000 0.328 328 Y C -0.660 175.274 175.900 0.058 0.000 1.123 328 Y CA 0.167 58.289 58.100 0.038 0.000 1.218 328 Y CB 0.942 39.436 38.460 0.056 0.000 1.207 328 Y HN 0.562 nan 8.280 nan 0.000 0.495 329 Q N 4.224 123.775 119.800 -0.415 0.000 2.345 329 Q HA 0.805 5.139 4.340 -0.009 0.000 0.275 329 Q C -1.724 174.011 176.000 -0.442 0.000 1.063 329 Q CA -1.256 54.400 55.803 -0.246 0.000 0.819 329 Q CB 2.446 31.192 28.738 0.013 0.000 1.356 329 Q HN 0.828 nan 8.270 nan 0.000 0.418 330 A N 1.131 123.858 122.820 -0.155 0.000 2.594 330 A HA 0.886 5.201 4.320 -0.009 0.000 0.295 330 A C -1.220 176.529 177.584 0.275 0.000 1.071 330 A CA -0.498 51.541 52.037 0.003 0.000 0.685 330 A CB 2.242 21.209 19.000 -0.054 0.000 1.285 330 A HN 0.503 nan 8.150 nan 0.000 0.405 331 T N 1.247 115.940 114.554 0.231 0.000 2.993 331 T HA 0.718 5.063 4.350 -0.009 0.000 0.312 331 T C -0.901 173.860 174.700 0.102 0.000 1.115 331 T CA -0.313 61.925 62.100 0.229 0.000 1.027 331 T CB 1.868 70.844 68.868 0.180 0.000 1.116 331 T HN 0.719 nan 8.240 nan 0.000 0.464 332 T N 2.860 117.436 114.554 0.037 0.000 2.916 332 T HA 0.675 5.019 4.350 -0.009 0.000 0.298 332 T C -0.813 173.706 174.700 -0.301 0.000 1.031 332 T CA -0.512 61.510 62.100 -0.130 0.000 0.993 332 T CB 0.911 69.709 68.868 -0.118 0.000 1.045 332 T HN 0.462 nan 8.240 nan 0.000 0.454 333 I N 2.659 123.022 120.570 -0.344 0.000 2.498 333 I HA 0.445 4.610 4.170 -0.009 0.000 0.290 333 I C -1.342 174.562 176.117 -0.355 0.000 1.032 333 I CA -0.955 60.175 61.300 -0.284 0.000 1.073 333 I CB 1.861 39.838 38.000 -0.037 0.000 1.251 333 I HN 0.629 nan 8.210 nan 0.000 0.426 334 Y N 4.002 124.324 120.300 0.036 0.000 2.345 334 Y HA 0.414 4.959 4.550 -0.009 0.000 0.331 334 Y C 0.339 176.531 175.900 0.486 0.000 0.959 334 Y CA -0.517 57.744 58.100 0.267 0.000 1.204 334 Y CB 1.951 40.670 38.460 0.431 0.000 1.135 334 Y HN 0.431 nan 8.280 nan 0.000 0.477 335 S N 4.166 120.175 115.700 0.515 0.000 2.451 335 S HA 0.532 4.997 4.470 -0.009 0.000 0.301 335 S C -1.058 173.615 174.600 0.121 0.000 1.116 335 S CA -0.634 57.777 58.200 0.353 0.000 1.093 335 S CB 0.456 63.836 63.200 0.300 0.000 1.017 335 S HN 0.576 nan 8.310 nan 0.000 0.482 336 L N 6.998 128.251 121.223 0.051 0.000 2.289 336 L HA 0.608 4.943 4.340 -0.009 0.000 0.285 336 L C -0.845 175.757 176.870 -0.447 0.000 1.049 336 L CA 0.115 54.853 54.840 -0.171 0.000 0.804 336 L CB 0.739 42.726 42.059 -0.121 0.000 1.195 336 L HN 0.713 nan 8.230 nan 0.000 0.428 337 H N 2.605 121.691 119.070 0.027 0.000 2.717 337 H HA 0.494 5.045 4.556 -0.009 0.000 0.366 337 H C -1.011 174.306 175.328 -0.019 0.000 1.132 337 H CA -0.922 55.137 56.048 0.019 0.000 1.180 337 H CB 1.842 31.620 29.762 0.026 0.000 1.678 337 H HN 0.499 nan 8.280 nan 0.000 0.537 338 T N 2.593 117.215 114.554 0.112 0.000 2.809 338 T HA 0.161 4.506 4.350 -0.009 0.000 0.284 338 T C 0.252 174.975 174.700 0.038 0.000 0.992 338 T CA -0.841 61.285 62.100 0.043 0.000 0.957 338 T CB 2.039 70.914 68.868 0.011 0.000 0.942 338 T HN 0.374 nan 8.240 nan 0.000 0.439 339 K N 3.638 124.048 120.400 0.016 0.000 2.258 339 K HA 0.524 4.838 4.320 -0.009 0.000 0.264 339 K C -0.683 175.918 176.600 0.002 0.000 1.007 339 K CA -0.265 56.026 56.287 0.006 0.000 0.941 339 K CB 0.461 32.956 32.500 -0.008 0.000 0.966 339 K HN 0.513 nan 8.250 nan 0.000 0.480 340 L N 0.000 121.224 121.223 0.001 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 340 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 340 L CB 0.000 42.061 42.059 0.004 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502